data_wwPDB_remediated_restraints_file_for_PDB_entry_1tus

# This wwPDB archive file contains, for PDB entry 1tus:
#
# - 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.


save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            rr_1tus
   _Entry.Title                        "wwPDB remediated NMR restraints for PDB entry 1tus"
   _Entry.NMR_STAR_version              3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.Details                      "Contains the remediated restraint lists and coordinates for PDB entry 1tus"

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               rr_1tus
   _Assembly.ID                     1
   _Assembly.Name                   1tus
   _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         6015.7529

   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 OVOMUCOID 1 $OVOMUCOID A . no . . . . . . rr_1tus 1 

   stop_

save_


save_OVOMUCOID
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      OVOMUCOID
   _Entity.Entry_ID                          rr_1tus
   _Entity.ID                                1
   _Entity.Name                              OVOMUCOID
   _Entity.Type                              polymer
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_strand_ID                 A
   _Entity.Polymer_seq_one_letter_code      
;
LAAVSVDCSEYPKPACTLEY
RPLCGSDNKTYGNKCNFCNA
VVESNGTLTLSHFGKC
;
   _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                56
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      "all free"
   _Entity.Parent_entity_ID                  1
   _Entity.Formula_weight                    6015.7529

   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 . LEU . rr_1tus 1 
       2 . ALA . rr_1tus 1 
       3 . ALA . rr_1tus 1 
       4 . VAL . rr_1tus 1 
       5 . SER . rr_1tus 1 
       6 . VAL . rr_1tus 1 
       7 . ASP . rr_1tus 1 
       8 . CYS . rr_1tus 1 
       9 . SER . rr_1tus 1 
      10 . GLU . rr_1tus 1 
      11 . TYR . rr_1tus 1 
      12 . PRO . rr_1tus 1 
      13 . LYS . rr_1tus 1 
      14 . PRO . rr_1tus 1 
      15 . ALA . rr_1tus 1 
      16 . CYS . rr_1tus 1 
      17 . THR . rr_1tus 1 
      18 . LEU . rr_1tus 1 
      19 . GLU . rr_1tus 1 
      20 . TYR . rr_1tus 1 
      21 . ARG . rr_1tus 1 
      22 . PRO . rr_1tus 1 
      23 . LEU . rr_1tus 1 
      24 . CYS . rr_1tus 1 
      25 . GLY . rr_1tus 1 
      26 . SER . rr_1tus 1 
      27 . ASP . rr_1tus 1 
      28 . ASN . rr_1tus 1 
      29 . LYS . rr_1tus 1 
      30 . THR . rr_1tus 1 
      31 . TYR . rr_1tus 1 
      32 . GLY . rr_1tus 1 
      33 . ASN . rr_1tus 1 
      34 . LYS . rr_1tus 1 
      35 . CYS . rr_1tus 1 
      36 . ASN . rr_1tus 1 
      37 . PHE . rr_1tus 1 
      38 . CYS . rr_1tus 1 
      39 . ASN . rr_1tus 1 
      40 . ALA . rr_1tus 1 
      41 . VAL . rr_1tus 1 
      42 . VAL . rr_1tus 1 
      43 . GLU . rr_1tus 1 
      44 . SER . rr_1tus 1 
      45 . ASN . rr_1tus 1 
      46 . GLY . rr_1tus 1 
      47 . THR . rr_1tus 1 
      48 . LEU . rr_1tus 1 
      49 . THR . rr_1tus 1 
      50 . LEU . rr_1tus 1 
      51 . SER . rr_1tus 1 
      52 . HIS . rr_1tus 1 
      53 . PHE . rr_1tus 1 
      54 . GLY . rr_1tus 1 
      55 . LYS . rr_1tus 1 
      56 . CYS . rr_1tus 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

      . LEU  1  1 rr_1tus 1 
      . ALA  2  2 rr_1tus 1 
      . ALA  3  3 rr_1tus 1 
      . VAL  4  4 rr_1tus 1 
      . SER  5  5 rr_1tus 1 
      . VAL  6  6 rr_1tus 1 
      . ASP  7  7 rr_1tus 1 
      . CYS  8  8 rr_1tus 1 
      . SER  9  9 rr_1tus 1 
      . GLU 10 10 rr_1tus 1 
      . TYR 11 11 rr_1tus 1 
      . PRO 12 12 rr_1tus 1 
      . LYS 13 13 rr_1tus 1 
      . PRO 14 14 rr_1tus 1 
      . ALA 15 15 rr_1tus 1 
      . CYS 16 16 rr_1tus 1 
      . THR 17 17 rr_1tus 1 
      . LEU 18 18 rr_1tus 1 
      . GLU 19 19 rr_1tus 1 
      . TYR 20 20 rr_1tus 1 
      . ARG 21 21 rr_1tus 1 
      . PRO 22 22 rr_1tus 1 
      . LEU 23 23 rr_1tus 1 
      . CYS 24 24 rr_1tus 1 
      . GLY 25 25 rr_1tus 1 
      . SER 26 26 rr_1tus 1 
      . ASP 27 27 rr_1tus 1 
      . ASN 28 28 rr_1tus 1 
      . LYS 29 29 rr_1tus 1 
      . THR 30 30 rr_1tus 1 
      . TYR 31 31 rr_1tus 1 
      . GLY 32 32 rr_1tus 1 
      . ASN 33 33 rr_1tus 1 
      . LYS 34 34 rr_1tus 1 
      . CYS 35 35 rr_1tus 1 
      . ASN 36 36 rr_1tus 1 
      . PHE 37 37 rr_1tus 1 
      . CYS 38 38 rr_1tus 1 
      . ASN 39 39 rr_1tus 1 
      . ALA 40 40 rr_1tus 1 
      . VAL 41 41 rr_1tus 1 
      . VAL 42 42 rr_1tus 1 
      . GLU 43 43 rr_1tus 1 
      . SER 44 44 rr_1tus 1 
      . ASN 45 45 rr_1tus 1 
      . GLY 46 46 rr_1tus 1 
      . THR 47 47 rr_1tus 1 
      . LEU 48 48 rr_1tus 1 
      . THR 49 49 rr_1tus 1 
      . LEU 50 50 rr_1tus 1 
      . SER 51 51 rr_1tus 1 
      . HIS 52 52 rr_1tus 1 
      . PHE 53 53 rr_1tus 1 
      . GLY 54 54 rr_1tus 1 
      . LYS 55 55 rr_1tus 1 
      . CYS 56 56 rr_1tus 1 

   stop_

save_


save_conformer_statistics
   _Conformer_stat_list.Sf_category                     conformer_statistics
   _Conformer_stat_list.Sf_framecode                    conformer_statistics
   _Conformer_stat_list.Entry_ID                        rr_1tus
   _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   12

save_


save_global_Org_file_characteristics
   _Constraint_stat_list.Sf_framecode   global_Org_file_characteristics
   _Constraint_stat_list.Sf_category    constraint_statistics
   _Constraint_stat_list.Entry_ID       rr_1tus
   _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 1tus.mr . . "MR format" 1  comment               "Not applicable" "Not applicable" 0 rr_1tus 1 
      1 1tus.mr . .  DSPACE     2  distance               NOE              simple          0 rr_1tus 1 
      1 1tus.mr . .  DSPACE     3  distance               NOE              simple          0 rr_1tus 1 
      1 1tus.mr . .  DSPACE     4  distance              "hydrogen bond"   simple          0 rr_1tus 1 
      1 1tus.mr . .  DSPACE     5  stereochemistry        prochirality    "Not applicable" 0 rr_1tus 1 
      1 1tus.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1tus 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_1tus
   _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 SERINE PROTEINASE INHIBITOR 06-JUL-94 1TUS *COMPND OVOMUCOID (REACTIVE-SITE HYDROLYZED THIRD DOMAIN) *COMPND 2 (NMR, 12 STRUCTURES) *SOURCE TURKEY (MELEAGRIS GALLOPAVO) *EXPDTA NMR *AUTHOR W.F.WALKENHORST,A.M.KREZEL,G.I.RHYU,J.L.MARKLEY *REVDAT 2 15-JAN-95 1TUSA 1 SOURCE *REVDAT 1 15-OCT-94 1TUS 0 ;DSPACE input for structure calculations of OMTKY3* ;W. F. Walkenhorst 8/31/91 611 NOE's, 24 backbone dihedral angles, 14 ;hbonds, 26 stereospecifically assigned pairs of beta protons,7 pairs of ;stereoassigned Leu,Val methyl groups and 3 stereospecifically assigned ;pairs of Asn delta protons. ;Atoms defined using DSPACE nomenclature ;Atoms defined "nochiral" or "equivalent" were not able to be assigned ;stereospecifically. Methyl groups are labeled as mgr[23] for a pro-R ;methyl group of Leu 23, A 1 angstrom correction factor is added to ;constraints involving methyl groups. Equivalent groups have correction ;factors also. Commented lines (";") indicate "nochiral" and "equivalent" ;or other options have been superceded. ;
define/equivalent hgs[10] hgr[10] define/equivalent hgs[13] hgr[13] define/equivalent hds[14] hdr[14] define/equivalent hbs[18] hbr[18] define/equivalent hbs[19] hbr[19] define/equivalent hgs[19] hgr[19] define/equivalent hds[21] hdr[21] define/equivalent hgs[22] hgr[22] define/equivalent hds[22] hdr[22] define/equivalent hds[29] hdr[29] define/equivalent hes[29] her[29] define/equivalent hbs[31] hbr[31] define/equivalent hds[34] hdr[34] define/equivalent hes[34] her[34] define/equivalent hbs[37] hbr[37] define/equivalent hgs[43] hgr[43] define/equivalent hds[55] hdr[55] define/equivalent hes[55] her[55] ; ;initially, equivalence assigned for all aromatics ; ;define/equivalent hd1[11] hd2[11] ;define/equivalent he1[11] he2[11] ; ;define/equivalent hd1[20] hd2[20] ;define/equivalent he1[20] he2[20] ; ;define/equivalent hd1[31] hd2[31] ;define/equivalent he1[31] he2[31] ; ;define/equivalent hd1[37] hd2[37] ;define/equivalent he1[37] he2[37] ; ;define/equivalent hd1[53] hd2[53] ;define/equivalent he1[53] he2[53] ; ;Backbone coupling constraints ;
;

save_

