data_wwPDB_remediated_restraints_file_for_PDB_entry_5jpl

# This wwPDB archive file contains, for PDB entry 5jpl:
#
# - Sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the NMR restraints share the same atom names as in the coordinate 
# file, and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
#
# Due to the complexity of this harmonization process, minor modifications could
# have occurred to the NMR restraints information, or data could have been lost
# because of parsing or conversion errors. The PDB file remains the
# authoritative reference for the atomic coordinates and the originally deposited
# restraints files remain the primary reference for these data.
#
# This file is generated as part of the wwPDB at the BioMagResBank (BMRB) in
# collaboration with the PDBe (formerly MSD) group at the European
# Bioinformatics Institute (EBI) and the CMBI/IMM group at the Radboud
# University of Nijmegen.
#
# Several software packages were used to produce this file:
#
# - Wattos (BMRB and CMBI/IMM).
# - FormatConverter and NMRStarExport (PDBe).
# - CCPN framework (http://www.ccpn.ac.uk/).
#
# More information about this process can be found in the references below.
# Please cite the original reference for this PDB entry.
#
# JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL
# Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED
# containing converted and filtered sets of experimental NMR restraints and
# coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12.
#
# WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL
# Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy:
# development of a software pipeline. Proteins 59, 687-696.
#
# JF Doreleijers, WF Vranken, C Schulte, J Lin, JR Wedell, CJ Penkett, GW Vuister, 
# G Vriend, JL Markley, and EL Ulrich (2009). The NMR Restraints Grid at BMRB for 
# 5,266 Protein and Nucleic Acid PDB Entries. J Biomol. NMR 45, 389-396.

#######################
#  Entry information  #
#######################

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           rr_5jpl
   _Entry.Title                        'wwPDB remediated NMR restraints for PDB entry 5jpl'
   _Entry.Version_type                 original
   _Entry.NMR_STAR_version             3.1.0.8
   _Entry.Experimental_method          NMR
   _Entry.Experimental_method_subtype  solution
   _Entry.Details                      'Contains the remediated restraint lists and coordinates for PDB entry 5jpl'
   _Entry.PDB_coordinate_file_version  3.20

   loop_
      _Related_entries.Database_name
      _Related_entries.Database_accession_code
      _Related_entries.Relationship
      _Related_entries.Entry_ID

     PDB   5jpl   'Master copy'   rr_5jpl    

   stop_

save_

#############################################
#  Molecular system (assembly) description  #
#############################################

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              rr_5jpl
   _Assembly.ID                    1
   _Assembly.Name                  5jpl
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Metal_ions            0
   _Assembly.Non_standard_bonds    no
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'all free'
   _Assembly.Molecular_mass        2022.2177

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

     1   'Uncharacterized protein'   1   $Uncharacterized_protein   A   .   no   .   .   .   .   .   .   rr_5jpl   1    

   stop_

save_

    ####################################
    #  Biological polymers and ligands #
    ####################################

save_Uncharacterized_protein
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Uncharacterized_protein
   _Entity.Entry_ID                         rr_5jpl
   _Entity.ID                               1
   _Entity.Name                             Uncharacterized_protein
   _Entity.Type                             polymer
   _Entity.Polymer_type                     polypeptide(L)
   _Entity.Polymer_strand_ID                A
   _Entity.Polymer_seq_one_letter_code      GRPNWGFENDWSCVRVC
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     no
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Number_of_monomers               17
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'all free'
   _Entity.Parent_entity_ID                 1
   _Entity.Formula_weight                   2022.2177

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Auth_seq_ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

     1    .   GLY   .   rr_5jpl   1    
     2    .   ARG   .   rr_5jpl   1    
     3    .   PRO   .   rr_5jpl   1    
     4    .   ASN   .   rr_5jpl   1    
     5    .   TRP   .   rr_5jpl   1    
     6    .   GLY   .   rr_5jpl   1    
     7    .   PHE   .   rr_5jpl   1    
     8    .   GLU   .   rr_5jpl   1    
     9    .   ASN   .   rr_5jpl   1    
     10   .   ASP   .   rr_5jpl   1    
     11   .   TRP   .   rr_5jpl   1    
     12   .   SER   .   rr_5jpl   1    
     13   .   CYS   .   rr_5jpl   1    
     14   .   VAL   .   rr_5jpl   1    
     15   .   ARG   .   rr_5jpl   1    
     16   .   VAL   .   rr_5jpl   1    
     17   .   CYS   .   rr_5jpl   1    

   stop_

   loop_
      _Entity_poly_seq.Hetero
      _Entity_poly_seq.Mon_ID
      _Entity_poly_seq.Num
      _Entity_poly_seq.Comp_index_ID
      _Entity_poly_seq.Entry_ID
      _Entity_poly_seq.Entity_ID

     .   GLY   1    1    rr_5jpl   1    
     .   ARG   2    2    rr_5jpl   1    
     .   PRO   3    3    rr_5jpl   1    
     .   ASN   4    4    rr_5jpl   1    
     .   TRP   5    5    rr_5jpl   1    
     .   GLY   6    6    rr_5jpl   1    
     .   PHE   7    7    rr_5jpl   1    
     .   GLU   8    8    rr_5jpl   1    
     .   ASN   9    9    rr_5jpl   1    
     .   ASP   10   10   rr_5jpl   1    
     .   TRP   11   11   rr_5jpl   1    
     .   SER   12   12   rr_5jpl   1    
     .   CYS   13   13   rr_5jpl   1    
     .   VAL   14   14   rr_5jpl   1    
     .   ARG   15   15   rr_5jpl   1    
     .   VAL   16   16   rr_5jpl   1    
     .   CYS   17   17   rr_5jpl   1    

   stop_

save_


##############################
#  Structure determinations  #
##############################

    ##########################
    #  Conformer statistics  #
    ##########################

save_conformer_statistics
   _Conformer_stat_list.Sf_category                    conformer_statistics
   _Conformer_stat_list.Sf_framecode                   conformer_statistics
   _Conformer_stat_list.Entry_ID                       rr_5jpl
   _Conformer_stat_list.ID                             1
   _Conformer_stat_list.Conf_family_coord_set_ID       1
   _Conformer_stat_list.Conf_family_coord_set_label    $Original_constraints_and_structures
   _Conformer_stat_list.Conformer_submitted_total_num  20

save_

###########################
#  Constraint Statistics  #
###########################

save_constraint_statistics
   _Constraint_stat_list.Sf_framecode  constraint_statistics
   _Constraint_stat_list.Sf_category   constraint_statistics
   _Constraint_stat_list.Entry_ID      rr_5jpl
   _Constraint_stat_list.ID            1

   loop_
      _Constraint_file.ID
      _Constraint_file.Constraint_filename
      _Constraint_file.Software_ID
      _Constraint_file.Software_label
      _Constraint_file.Software_name
      _Constraint_file.Block_ID
      _Constraint_file.Constraint_type
      _Constraint_file.Constraint_subtype
      _Constraint_file.Constraint_subsubtype
      _Constraint_file.Constraint_number
      _Constraint_file.Entry_ID
      _Constraint_file.Constraint_stat_list_ID

     1   5jpl.mr   .   .   'MR format'   1   comment                  'Not applicable'   'Not applicable'   0    rr_5jpl   1    
     1   5jpl.mr   .   .   XPLOR/CNS     2   distance                 NOE                simple             63   rr_5jpl   1    
     1   5jpl.mr   .   .   'MR format'   3   'nomenclature mapping'   'Not applicable'   'Not applicable'   0    rr_5jpl   1    

   stop_

save_

save_CNS/XPLOR_distance_constraints_2
   _Gen_dist_constraint_list.Sf_category         general_distance_constraints
   _Gen_dist_constraint_list.Sf_framecode        CNS/XPLOR_distance_constraints_2
   _Gen_dist_constraint_list.Entry_ID            rr_5jpl
   _Gen_dist_constraint_list.ID                  1
   _Gen_dist_constraint_list.Constraint_type     NOE
   _Gen_dist_constraint_list.Details             'Generated by Wattos'
   _Gen_dist_constraint_list.Constraint_file_ID  1
   _Gen_dist_constraint_list.Block_ID            2

   loop_
      _Gen_dist_constraint_software.Software_ID
      _Gen_dist_constraint_software.Software_label
      _Gen_dist_constraint_software.Method_ID
      _Gen_dist_constraint_software.Method_label
      _Gen_dist_constraint_software.Entry_ID
      _Gen_dist_constraint_software.Gen_dist_constraint_list_ID

     .   .   .   .   rr_5jpl   1    

   stop_

   loop_
      _Gen_dist_constraint.ID
      _Gen_dist_constraint.Member_ID
      _Gen_dist_constraint.Member_logic_code
      _Gen_dist_constraint.Assembly_atom_ID_1
      _Gen_dist_constraint.Entity_assembly_ID_1
      _Gen_dist_constraint.Entity_ID_1
      _Gen_dist_constraint.Comp_index_ID_1
      _Gen_dist_constraint.Seq_ID_1
      _Gen_dist_constraint.Comp_ID_1
      _Gen_dist_constraint.Atom_ID_1
      _Gen_dist_constraint.Atom_type_1
      _Gen_dist_constraint.Atom_isotope_number_1
      _Gen_dist_constraint.Resonance_ID_1
      _Gen_dist_constraint.Assembly_atom_ID_2
      _Gen_dist_constraint.Entity_assembly_ID_2
      _Gen_dist_constraint.Entity_ID_2
      _Gen_dist_constraint.Comp_index_ID_2
      _Gen_dist_constraint.Seq_ID_2
      _Gen_dist_constraint.Comp_ID_2
      _Gen_dist_constraint.Atom_ID_2
      _Gen_dist_constraint.Atom_type_2
      _Gen_dist_constraint.Atom_isotope_number_2
      _Gen_dist_constraint.Resonance_ID_2
      _Gen_dist_constraint.Intensity_val
      _Gen_dist_constraint.Intensity_lower_val_err
      _Gen_dist_constraint.Intensity_upper_val_err
      _Gen_dist_constraint.Distance_val
      _Gen_dist_constraint.Distance_lower_bound_val
      _Gen_dist_constraint.Distance_upper_bound_val
      _Gen_dist_constraint.Contribution_fractional_val
      _Gen_dist_constraint.Spectral_peak_ID
      _Gen_dist_constraint.Spectral_peak_list_ID
      _Gen_dist_constraint.PDB_record_ID_1
      _Gen_dist_constraint.PDB_model_num_1
      _Gen_dist_constraint.PDB_strand_ID_1
      _Gen_dist_constraint.PDB_ins_code_1
      _Gen_dist_constraint.PDB_residue_no_1
      _Gen_dist_constraint.PDB_residue_name_1
      _Gen_dist_constraint.PDB_atom_name_1
      _Gen_dist_constraint.PDB_record_ID_2
      _Gen_dist_constraint.PDB_model_num_2
      _Gen_dist_constraint.PDB_strand_ID_2
      _Gen_dist_constraint.PDB_ins_code_2
      _Gen_dist_constraint.PDB_residue_no_2
      _Gen_dist_constraint.PDB_residue_name_2
      _Gen_dist_constraint.PDB_atom_name_2
      _Gen_dist_constraint.Auth_entity_assembly_ID_1
      _Gen_dist_constraint.Auth_asym_ID_1
      _Gen_dist_constraint.Auth_chain_ID_1
      _Gen_dist_constraint.Auth_seq_ID_1
      _Gen_dist_constraint.Auth_comp_ID_1
      _Gen_dist_constraint.Auth_atom_ID_1
      _Gen_dist_constraint.Auth_alt_ID_1
      _Gen_dist_constraint.Auth_atom_name_1
      _Gen_dist_constraint.Auth_entity_assembly_ID_2
      _Gen_dist_constraint.Auth_asym_ID_2
      _Gen_dist_constraint.Auth_chain_ID_2
      _Gen_dist_constraint.Auth_seq_ID_2
      _Gen_dist_constraint.Auth_comp_ID_2
      _Gen_dist_constraint.Auth_atom_ID_2
      _Gen_dist_constraint.Auth_alt_ID_2
      _Gen_dist_constraint.Auth_atom_name_2
      _Gen_dist_constraint.Entry_ID
      _Gen_dist_constraint.Gen_dist_constraint_list_ID

     1    1   .    .   1   1   1    1    GLY   HA2    H   .   .   .   1   1   2    2    ARG   H      H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   1    GLY   HA2    .   .   A   .   2    ARG   H      .   .   .   1    .   HA2    .   .   .   .   .   2    .   HN     .   .   rr_5jpl   1    
     2    1   .    .   1   1   4    4    ASN   HA     H   .   .   .   1   1   5    5    TRP   H      H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   4    ASN   HA     .   .   A   .   5    TRP   H      .   .   .   4    .   HA     .   .   .   .   .   5    .   HN     .   .   rr_5jpl   1    
     3    1   .    .   1   1   5    5    TRP   HA     H   .   .   .   1   1   6    6    GLY   H      H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   5    TRP   HA     .   .   A   .   6    GLY   H      .   .   .   5    .   HA     .   .   .   .   .   6    .   HN     .   .   rr_5jpl   1    
     4    1   .    .   1   1   5    5    TRP   HA     H   .   .   .   1   1   9    9    ASN   HD21   H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   5    TRP   HA     .   .   A   .   9    ASN   HD21   .   .   .   5    .   HA     .   .   .   .   .   9    .   HD21   .   .   rr_5jpl   1    
     5    1   .    .   1   1   5    5    TRP   HA     H   .   .   .   1   1   12   12   SER   HA     H   .   .   .   .   .   5.0   1.8   5.5   .   .   .   .   .   A   .   5    TRP   HA     .   .   A   .   12   SER   HA     .   .   .   5    .   HA     .   .   .   .   .   12   .   HA     .   .   rr_5jpl   1    
     6    1   .    .   1   1   6    6    GLY   HA3    H   .   .   .   1   1   7    7    PHE   H      H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   6    GLY   HA3    .   .   A   .   7    PHE   H      .   .   .   6    .   HA1    .   .   .   .   .   7    .   HN     .   .   rr_5jpl   1    
     7    1   .    .   1   1   6    6    GLY   HA3    H   .   .   .   1   1   13   13   CYS   HA     H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   6    GLY   HA3    .   .   A   .   13   CYS   HA     .   .   .   6    .   HA1    .   .   .   .   .   13   .   HA     .   .   rr_5jpl   1    
     8    1   .    .   1   1   13   13   CYS   HA     H   .   .   .   1   1   6    6    GLY   HA2    H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   13   CYS   HA     .   .   A   .   6    GLY   HA2    .   .   .   13   .   HA     .   .   .   .   .   6    .   HA2    .   .   rr_5jpl   1    
     9    1   .    .   1   1   8    8    GLU   HB3    H   .   .   .   1   1   14   14   VAL   HA     H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   8    GLU   HB3    .   .   A   .   14   VAL   HA     .   .   .   8    .   HB1    .   .   .   .   .   14   .   HA     .   .   rr_5jpl   1    
     10   1   .    .   1   1   8    8    GLU   HG3    H   .   .   .   1   1   12   12   SER   H      H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   8    GLU   HG3    .   .   A   .   12   SER   H      .   .   .   8    .   HG1    .   .   .   .   .   12   .   HN     .   .   rr_5jpl   1    
     11   1   .    .   1   1   14   14   VAL   HA     H   .   .   .   1   1   8    8    GLU   HG2    H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   14   VAL   HA     .   .   A   .   8    GLU   HG2    .   .   .   14   .   HA     .   .   .   .   .   8    .   HG2    .   .   rr_5jpl   1    
     12   1   OR   .   1   1   9    9    ASN   HD21   H   .   .   .   1   1   11   11   TRP   HB2    H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   9    ASN   HD21   .   .   A   .   11   TRP   HB2    .   .   .   9    .   HD21   .   .   .   .   .   11   .   HB#    .   .   rr_5jpl   1    
     12   2   OR   .   1   1   9    9    ASN   HD21   H   .   .   .   1   1   11   11   TRP   HB3    H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   9    ASN   HD21   .   .   A   .   11   TRP   HB3    .   .   .   9    .   HD21   .   .   .   .   .   11   .   HB#    .   .   rr_5jpl   1    
     13   1   .    .   1   1   12   12   SER   HA     H   .   .   .   1   1   13   13   CYS   H      H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   12   SER   HA     .   .   A   .   13   CYS   H      .   .   .   12   .   HA     .   .   .   .   .   13   .   HN     .   .   rr_5jpl   1    
     14   1   .    .   1   1   13   13   CYS   H      H   .   .   .   1   1   12   12   SER   HB3    H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   13   CYS   H      .   .   A   .   12   SER   HB3    .   .   .   13   .   HN     .   .   .   .   .   12   .   HB1    .   .   rr_5jpl   1    
     15   1   .    .   1   1   13   13   CYS   HA     H   .   .   .   1   1   14   14   VAL   H      H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   13   CYS   HA     .   .   A   .   14   VAL   H      .   .   .   13   .   HA     .   .   .   .   .   14   .   HN     .   .   rr_5jpl   1    
     16   1   .    .   1   1   8    8    GLU   HB3    H   .   .   .   1   1   14   14   VAL   MG1    H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   8    GLU   HB3    .   .   A   .   14   VAL   MG1    .   .   .   8    .   HB1    .   .   .   .   .   14   .   HG1#   .   .   rr_5jpl   1    
     17   1   .    .   1   1   15   15   ARG   HB3    H   .   .   .   1   1   16   16   VAL   MG2    H   .   .   .   .   .   3.0   1.8   3.5   .   .   .   .   .   A   .   15   ARG   HB3    .   .   A   .   16   VAL   MG2    .   .   .   15   .   HB1    .   .   .   .   .   16   .   HG2#   .   .   rr_5jpl   1    
     18   1   .    .   1   1   2    2    ARG   H      H   .   .   .   1   1   1    1    GLY   HA3    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   2    ARG   H      .   .   A   .   1    GLY   HA3    .   .   .   2    .   HN     .   .   .   .   .   1    .   HA1    .   .   rr_5jpl   1    
     19   1   .    .   1   1   14   14   VAL   H      H   .   .   .   1   1   2    2    ARG   HD3    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   14   VAL   H      .   .   A   .   2    ARG   HD3    .   .   .   14   .   HN     .   .   .   .   .   2    .   HD1    .   .   rr_5jpl   1    
     20   1   .    .   1   1   2    2    ARG   H      H   .   .   .   1   1   3    3    PRO   HD2    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   2    ARG   H      .   .   A   .   3    PRO   HD2    .   .   .   2    .   HN     .   .   .   .   .   3    .   HD2    .   .   rr_5jpl   1    
     21   1   .    .   1   1   6    6    GLY   HA3    H   .   .   .   1   1   7    7    PHE   QD     H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   6    GLY   HA3    .   .   A   .   7    PHE   QD     .   .   .   6    .   HA1    .   .   .   .   .   7    .   HD#    .   .   rr_5jpl   1    
     22   1   .    .   1   1   6    6    GLY   HA2    H   .   .   .   1   1   7    7    PHE   HB3    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   6    GLY   HA2    .   .   A   .   7    PHE   HB3    .   .   .   6    .   HA2    .   .   .   .   .   7    .   HB1    .   .   rr_5jpl   1    
     23   1   .    .   1   1   7    7    PHE   H      H   .   .   .   1   1   6    6    GLY   HA2    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   7    PHE   H      .   .   A   .   6    GLY   HA2    .   .   .   7    .   HN     .   .   .   .   .   6    .   HA2    .   .   rr_5jpl   1    
     24   1   .    .   1   1   7    7    PHE   HA     H   .   .   .   1   1   8    8    GLU   H      H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   7    PHE   HA     .   .   A   .   8    GLU   H      .   .   .   7    .   HA     .   .   .   .   .   8    .   HN     .   .   rr_5jpl   1    
     25   1   .    .   1   1   7    7    PHE   H      H   .   .   .   1   1   8    8    GLU   H      H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   7    PHE   H      .   .   A   .   8    GLU   H      .   .   .   7    .   HN     .   .   .   .   .   8    .   HN     .   .   rr_5jpl   1    
     26   1   .    .   1   1   8    8    GLU   HB2    H   .   .   .   1   1   10   10   ASP   H      H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   8    GLU   HB2    .   .   A   .   10   ASP   H      .   .   .   8    .   HB2    .   .   .   .   .   10   .   HN     .   .   rr_5jpl   1    
     27   1   .    .   1   1   12   12   SER   H      H   .   .   .   1   1   8    8    GLU   HB2    H   .   .   .   .   .   4.5   1.8   5.0   .   .   .   .   .   A   .   12   SER   H      .   .   A   .   8    GLU   HB2    .   .   .   12   .   HN     .   .   .   .   .   8    .   HB2    .   .   rr_5jpl   1    
     28   1   .    .   1   1   8    8    GLU   HG3    H   .   .   .   1   1   10   10   ASP   H      H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   8    GLU   HG3    .   .   A   .   10   ASP   H      .   .   .   8    .   HG1    .   .   .   .   .   10   .   HN     .   .   rr_5jpl   1    
     29   1   .    .   1   1   6    6    GLY   H      H   .   .   .   1   1   12   12   SER   HB2    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   6    GLY   H      .   .   A   .   12   SER   HB2    .   .   .   6    .   HN     .   .   .   .   .   12   .   HB2    .   .   rr_5jpl   1    
     30   1   .    .   1   1   12   12   SER   H      H   .   .   .   1   1   11   11   TRP   H      H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   12   SER   H      .   .   A   .   11   TRP   H      .   .   .   12   .   HN     .   .   .   .   .   11   .   HN     .   .   rr_5jpl   1    
     31   1   .    .   1   1   7    7    PHE   H      H   .   .   .   1   1   13   13   CYS   HA     H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   7    PHE   H      .   .   A   .   13   CYS   HA     .   .   .   7    .   HN     .   .   .   .   .   13   .   HA     .   .   rr_5jpl   1    
     32   1   .    .   1   1   14   14   VAL   H      H   .   .   .   1   1   13   13   CYS   HB2    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   14   VAL   H      .   .   A   .   13   CYS   HB2    .   .   .   14   .   HN     .   .   .   .   .   13   .   HB2    .   .   rr_5jpl   1    
     33   1   .    .   1   1   2    2    ARG   H      H   .   .   .   1   1   13   13   CYS   H      H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   2    ARG   H      .   .   A   .   13   CYS   H      .   .   .   2    .   HN     .   .   .   .   .   13   .   HN     .   .   rr_5jpl   1    
     34   1   .    .   1   1   14   14   VAL   MG1    H   .   .   .   1   1   7    7    PHE   HB2    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   14   VAL   MG1    .   .   A   .   7    PHE   HB2    .   .   .   14   .   HG1#   .   .   .   .   .   7    .   HB2    .   .   rr_5jpl   1    
     35   1   .    .   1   1   7    7    PHE   H      H   .   .   .   1   1   14   14   VAL   MG1    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   7    PHE   H      .   .   A   .   14   VAL   MG1    .   .   .   7    .   HN     .   .   .   .   .   14   .   HG1#   .   .   rr_5jpl   1    
     36   1   .    .   1   1   14   14   VAL   MG1    H   .   .   .   1   1   8    8    GLU   HA     H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   14   VAL   MG1    .   .   A   .   8    GLU   HA     .   .   .   14   .   HG1#   .   .   .   .   .   8    .   HA     .   .   rr_5jpl   1    
     37   1   .    .   1   1   8    8    GLU   HG2    H   .   .   .   1   1   14   14   VAL   MG1    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   8    GLU   HG2    .   .   A   .   14   VAL   MG1    .   .   .   8    .   HG2    .   .   .   .   .   14   .   HG1#   .   .   rr_5jpl   1    
     38   1   .    .   1   1   14   14   VAL   MG1    H   .   .   .   1   1   8    8    GLU   H      H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   14   VAL   MG1    .   .   A   .   8    GLU   H      .   .   .   14   .   HG1#   .   .   .   .   .   8    .   HN     .   .   rr_5jpl   1    
     39   1   OR   .   1   1   17   17   CYS   H      H   .   .   .   1   1   16   16   VAL   MG2    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   17   CYS   H      .   .   A   .   16   VAL   MG2    .   .   .   17   .   HN     .   .   .   .   .   16   .   HG##   .   .   rr_5jpl   1    
     39   2   OR   .   1   1   16   16   VAL   MG1    H   .   .   .   1   1   17   17   CYS   H      H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   16   VAL   MG1    .   .   A   .   17   CYS   H      .   .   .   16   .   HG##   .   .   .   .   .   17   .   HN     .   .   rr_5jpl   1    
     40   1   .    .   1   1   15   15   ARG   HB2    H   .   .   .   1   1   16   16   VAL   MG2    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   15   ARG   HB2    .   .   A   .   16   VAL   MG2    .   .   .   15   .   HB2    .   .   .   .   .   16   .   HG2#   .   .   rr_5jpl   1    
     41   1   .    .   1   1   15   15   ARG   HG3    H   .   .   .   1   1   16   16   VAL   MG2    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   15   ARG   HG3    .   .   A   .   16   VAL   MG2    .   .   .   15   .   HG1    .   .   .   .   .   16   .   HG2#   .   .   rr_5jpl   1    
     42   1   .    .   1   1   15   15   ARG   HG2    H   .   .   .   1   1   16   16   VAL   MG2    H   .   .   .   .   .   4.0   1.8   4.5   .   .   .   .   .   A   .   15   ARG   HG2    .   .   A   .   16   VAL   MG2    .   .   .   15   .   HG2    .   .   .   .   .   16   .   HG2#   .   .   rr_5jpl   1    
     43   1   .    .   1   1   2    2    ARG   HD3    H   .   .   .   1   1   8    8    GLU   H      H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   2    ARG   HD3    .   .   A   .   8    GLU   H      .   .   .   2    .   HD1    .   .   .   .   .   8    .   HN     .   .   rr_5jpl   1    
     44   1   .    .   1   1   12   12   SER   HA     H   .   .   .   1   1   6    6    GLY   HA2    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   12   SER   HA     .   .   A   .   6    GLY   HA2    .   .   .   12   .   HA     .   .   .   .   .   6    .   HA2    .   .   rr_5jpl   1    
     45   1   .    .   1   1   7    7    PHE   HB3    H   .   .   .   1   1   8    8    GLU   H      H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   7    PHE   HB3    .   .   A   .   8    GLU   H      .   .   .   7    .   HB1    .   .   .   .   .   8    .   HN     .   .   rr_5jpl   1    
     46   1   .    .   1   1   2    2    ARG   H      H   .   .   .   1   1   8    8    GLU   HB3    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   2    ARG   H      .   .   A   .   8    GLU   HB3    .   .   .   2    .   HN     .   .   .   .   .   8    .   HB1    .   .   rr_5jpl   1    
     47   1   .    .   1   1   9    9    ASN   HA     H   .   .   .   1   1   9    9    ASN   HD22   H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   9    ASN   HA     .   .   A   .   9    ASN   HD22   .   .   .   9    .   HA     .   .   .   .   .   9    .   HD22   .   .   rr_5jpl   1    
     48   1   .    .   1   1   9    9    ASN   HB2    H   .   .   .   1   1   9    9    ASN   H      H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   9    ASN   HB2    .   .   A   .   9    ASN   H      .   .   .   9    .   HB2    .   .   .   .   .   9    .   HN     .   .   rr_5jpl   1    
     49   1   .    .   1   1   2    2    ARG   H      H   .   .   .   1   1   13   13   CYS   HB2    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   2    ARG   H      .   .   A   .   13   CYS   HB2    .   .   .   2    .   HN     .   .   .   .   .   13   .   HB2    .   .   rr_5jpl   1    
     50   1   .    .   1   1   7    7    PHE   H      H   .   .   .   1   1   14   14   VAL   MG2    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   7    PHE   H      .   .   A   .   14   VAL   MG2    .   .   .   7    .   HN     .   .   .   .   .   14   .   HG2#   .   .   rr_5jpl   1    
     51   1   .    .   1   1   8    8    GLU   H      H   .   .   .   1   1   14   14   VAL   MG2    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   8    GLU   H      .   .   A   .   14   VAL   MG2    .   .   .   8    .   HN     .   .   .   .   .   14   .   HG2#   .   .   rr_5jpl   1    
     52   1   .    .   1   1   2    2    ARG   HD3    H   .   .   .   1   1   8    8    GLU   H      H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   2    ARG   HD3    .   .   A   .   8    GLU   H      .   .   .   2    .   HD1    .   .   .   .   .   8    .   HN     .   .   rr_5jpl   1    
     53   1   .    .   1   1   3    3    PRO   HD2    H   .   .   .   1   1   3    3    PRO   HA     H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   3    PRO   HD2    .   .   A   .   3    PRO   HA     .   .   .   3    .   HD2    .   .   .   .   .   3    .   HA     .   .   rr_5jpl   1    
     54   1   .    .   1   1   12   12   SER   HA     H   .   .   .   1   1   6    6    GLY   HA2    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   12   SER   HA     .   .   A   .   6    GLY   HA2    .   .   .   12   .   HA     .   .   .   .   .   6    .   HA2    .   .   rr_5jpl   1    
     55   1   .    .   1   1   7    7    PHE   HB3    H   .   .   .   1   1   8    8    GLU   H      H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   7    PHE   HB3    .   .   A   .   8    GLU   H      .   .   .   7    .   HB1    .   .   .   .   .   8    .   HN     .   .   rr_5jpl   1    
     56   1   .    .   1   1   2    2    ARG   H      H   .   .   .   1   1   8    8    GLU   HB3    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   2    ARG   H      .   .   A   .   8    GLU   HB3    .   .   .   2    .   HN     .   .   .   .   .   8    .   HB1    .   .   rr_5jpl   1    
     57   1   .    .   1   1   2    2    ARG   H      H   .   .   .   1   1   13   13   CYS   HB2    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   2    ARG   H      .   .   A   .   13   CYS   HB2    .   .   .   2    .   HN     .   .   .   .   .   13   .   HB2    .   .   rr_5jpl   1    
     58   1   .    .   1   1   7    7    PHE   H      H   .   .   .   1   1   14   14   VAL   MG2    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   7    PHE   H      .   .   A   .   14   VAL   MG2    .   .   .   7    .   HN     .   .   .   .   .   14   .   HG2#   .   .   rr_5jpl   1    
     59   1   .    .   1   1   8    8    GLU   H      H   .   .   .   1   1   14   14   VAL   MG2    H   .   .   .   .   .   5.5   1.8   6.0   .   .   .   .   .   A   .   8    GLU   H      .   .   A   .   14   VAL   MG2    .   .   .   8    .   HN     .   .   .   .   .   14   .   HG2#   .   .   rr_5jpl   1    

   stop_

   loop_
      _Gen_dist_constraint_parse_err.ID
      _Gen_dist_constraint_parse_err.Content
      _Gen_dist_constraint_parse_err.Begin_line
      _Gen_dist_constraint_parse_err.Begin_column
      _Gen_dist_constraint_parse_err.End_line
      _Gen_dist_constraint_parse_err.End_column
      _Gen_dist_constraint_parse_err.Entry_ID
      _Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID

     1   '# Restraints file 1: all-noe-round17a.tbl'   1   1   1   41   rr_5jpl   1    

   stop_

   loop_
      _Gen_dist_constraint_conv_err.ID
      _Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
      _Gen_dist_constraint_conv_err.Parse_file_constraint_ID
      _Gen_dist_constraint_conv_err.Conv_error_type
      _Gen_dist_constraint_conv_err.Conv_error_note
      _Gen_dist_constraint_conv_err.Entry_ID
      _Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID

     1   2   19   1   "Not handling restraint 19, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked"   rr_5jpl   1    
     2   2   29   1   "Not handling restraint 29, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked"   rr_5jpl   1    
     3   2   49   1   "Not handling restraint 49, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked"   rr_5jpl   1    
     4   2   60   1   "Not handling restraint 60, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked"   rr_5jpl   1    

   stop_

save_

save_MR_file_comment_1
   _Org_constr_file_comment.Sf_framecode        MR_file_comment_1
   _Org_constr_file_comment.Sf_category         org_constr_file_comment
   _Org_constr_file_comment.Entry_ID            rr_5jpl
   _Org_constr_file_comment.ID                  1
   _Org_constr_file_comment.Constraint_file_ID  1
   _Org_constr_file_comment.Block_ID            1
   _Org_constr_file_comment.Details             'Generated by Wattos'
   _Org_constr_file_comment.Comment             '*HEADER ANTIBIOTIC 03-MAY-16 5JPL *TITLE LP2006, A HANDCUFF-TOPOLOGY LASSO PEPTIDE ANTIBIOTIC *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: UNCHARACTERIZED PROTEIN; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: RESIDUES 30-46 *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: NOCARDIOPSIS ALBA (STRAIN ATCC BAA-2165 / *SOURCE 3 BE74); *SOURCE 4 ORGANISM_TAXID: 1205910; *SOURCE 5 STRAIN: ATCC BAA-2165 / BE74 *KEYWDS LASSO PEPTIDE, RIPP, ANTIBIOTIC MACROCYCLIC, ANTIBIOTIC *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR J.I.TIETZ,C.J.SCHWALEN,P.M.BLAIR,U.I.ZAKAI,D.A.MITCHELL *REVDAT 1 01-MAR-17 5JPL 0'

save_
