NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type
25498 2k9a cing 1-original 5 STAR unknown


#####################################
# Stereo assignments                #
#####################################
save_stereoassignments
  _Saveframe_category   stereoassignments

# This saveframe is MANDATORY when one or more save_frames have a value for
# _Floating_chirality of partial (aromatics etc. do not need to be identified).
# Notes:
# * Distance constraints with a pseudoatom can exist though the group is 
# defined to be assigned here.
# * The closely related atom nomenclature issues are dealt with in the 
# saveframe category conformer_atom_nom_map. Here the stereoassignments of the
# distance constraints with respect to the IUPAC nomenclature is described.
# A stereogroup is considered floating if the assignements differs over the 
# different models in the ensemble.
# Only fields marked with a question mark need to be filled in.

   _Details
;
Derived from an Aria sequence file
;
    
   loop_
      _Stereo_assignment_ID       # Runs from 1 to the number of groups defined
                                  # here.
      _Mol_system_component_ID
      _Residue_seq_code
      _Residue_label
      _Atom_pseudo_name           # use IUPAC pseudo atom names if available
      _Atom_pseudo_type           # Based on AQUA definitions
      _Assignment_code
      _Atom_one_atom_name         
      _Atom_two_atom_name         
      _Atom_three_atom_name       


# example:
##          1   30   VAL   QG   4  .  swap   MG1   MG2   .
##          2   43   LYS   QB   1  .  asis   HB2   HB3   .
##          3   50   PHE   QR   7  .  float  QD    QE    HZ
##          4    1  DADE  "Q2'" 1  .  asis  "H2'" "H2''" .

      # Enumeration for _Assignment_code:
      # asis      Stereo group is assigned as is
      # swap      Stereo group is assigned but needs to be swapped
      #           (This can be done at the BMRB)
      # float     Stereo group is left to float
    
           1  .     1  MET  QB    1 ?     HB2  HB3  .   
           2  .     1  MET  QG    1 ?     HG2  HG3  .   
           3  .     2  ASP  QB    1 ?     HB2  HB3  .   
           4  .     4  LEU  QB    1 ?     HB2  HB3  .   
           5  .     4  LEU  QD    4 ?     MD1  MD2  .   
           6  .     5  GLU  QB    1 ?     HB2  HB3  .   
           7  .     5  GLU  QG    1 ?     HG2  HG3  .   
           8  .     6  GLY  QA    1 ?     HA2  HA3  .   
           9  .     7  GLU  QB    1 ?     HB2  HB3  .   
          10  .     7  GLU  QG    1 ?     HG2  HG3  .   
          11  .     8  SER  QB    1 ?     HB2  HB3  .   
          12  .     9  PHE  QB    1 ?     HB2  HB3  .   
          13  .     9  PHE  QE    5 ?     HE1  HE2  .   
          14  .     9  PHE  QD    5 ?     HD1  HD2  .   
          15  .     9  PHE  QR    7 ?     QD   QE   HZ  
          16  .    11  LEU  QB    1 ?     HB2  HB3  .   
          17  .    11  LEU  QD    4 ?     MD1  MD2  .   
          18  .    12  SER  QB    1 ?     HB2  HB3  .   
          19  .    13  PHE  QB    1 ?     HB2  HB3  .   
          20  .    13  PHE  QE    5 ?     HE1  HE2  .   
          21  .    13  PHE  QD    5 ?     HD1  HD2  .   
          22  .    13  PHE  QR    7 ?     QD   QE   HZ  
          23  .    14  SER  QB    1 ?     HB2  HB3  .   
          24  .    15  SER  QB    1 ?     HB2  HB3  .   
          25  .    17  SER  QB    1 ?     HB2  HB3  .   
          26  .    18  ASP  QB    1 ?     HB2  HB3  .   
          27  .    20  GLU  QB    1 ?     HB2  HB3  .   
          28  .    20  GLU  QG    1 ?     HG2  HG3  .   
          29  .    21  PHE  QB    1 ?     HB2  HB3  .   
          30  .    21  PHE  QE    5 ?     HE1  HE2  .   
          31  .    21  PHE  QD    5 ?     HD1  HD2  .   
          32  .    21  PHE  QR    7 ?     QD   QE   HZ  
          33  .    22  ASP  QB    1 ?     HB2  HB3  .   
          34  .    24  VAL  QG    4 ?     MG1  MG2  .   
          35  .    25  VAL  QG    4 ?     MG1  MG2  .   
          36  .    26  GLY  QA    1 ?     HA2  HA3  .   
          37  .    27  TYR  QB    1 ?     HB2  HB3  .   
          38  .    27  TYR  QE    5 ?     HE1  HE2  .   
          39  .    27  TYR  QD    5 ?     HD1  HD2  .   
          40  .    27  TYR  QR    6 ?     QD   QE   .   
          41  .    28  LEU  QB    1 ?     HB2  HB3  .   
          42  .    28  LEU  QD    4 ?     MD1  MD2  .   
          43  .    29  GLU  QB    1 ?     HB2  HB3  .   
          44  .    29  GLU  QG    1 ?     HG2  HG3  .   
          45  .    30  ASP  QB    1 ?     HB2  HB3  .   
          46  .    31  ILE  QG    1 ?     HG12 HG13 .   
          47  .    32  ILE  QG    1 ?     HG12 HG13 .   
          48  .    33  MET  QB    1 ?     HB2  HB3  .   
          49  .    33  MET  QG    1 ?     HG2  HG3  .   
          50  .    34  ASP  QB    1 ?     HB2  HB3  .   
          51  .    35  ASP  QB    1 ?     HB2  HB3  .   
          52  .    36  GLU  QB    1 ?     HB2  HB3  .   
          53  .    36  GLU  QG    1 ?     HG2  HG3  .   
          54  .    37  PHE  QB    1 ?     HB2  HB3  .   
          55  .    37  PHE  QE    5 ?     HE1  HE2  .   
          56  .    37  PHE  QD    5 ?     HD1  HD2  .   
          57  .    37  PHE  QR    7 ?     QD   QE   HZ  
          58  .    38  GLN  QB    1 ?     HB2  HB3  .   
          59  .    38  GLN  QE    1 ?     HE21 HE22 .   
          60  .    38  GLN  QG    1 ?     HG2  HG3  .   
          61  .    39  LEU  QB    1 ?     HB2  HB3  .   
          62  .    39  LEU  QD    4 ?     MD1  MD2  .   
          63  .    40  LEU  QB    1 ?     HB2  HB3  .   
          64  .    40  LEU  QD    4 ?     MD1  MD2  .   
          65  .    41  GLN  QB    1 ?     HB2  HB3  .   
          66  .    41  GLN  QE    1 ?     HE21 HE22 .   
          67  .    41  GLN  QG    1 ?     HG2  HG3  .   
          68  .    42  ARG  QH2   1 ?     HH21 HH22 .   
          69  .    42  ARG  QB    1 ?     HB2  HB3  .   
          70  .    42  ARG  QH1   1 ?     HH11 HH12 .   
          71  .    42  ARG  QD    1 ?     HD2  HD3  .   
          72  .    42  ARG  QG    1 ?     HG2  HG3  .   
          73  .    42  ARG  QH    3 ?     QH1  QH2  .   
          74  .    43  ASN  QB    1 ?     HB2  HB3  .   
          75  .    43  ASN  QD    1 ?     HD21 HD22 .   
          76  .    44  PHE  QB    1 ?     HB2  HB3  .   
          77  .    44  PHE  QE    5 ?     HE1  HE2  .   
          78  .    44  PHE  QD    5 ?     HD1  HD2  .   
          79  .    44  PHE  QR    7 ?     QD   QE   HZ  
          80  .    45  MET  QB    1 ?     HB2  HB3  .   
          81  .    45  MET  QG    1 ?     HG2  HG3  .   
          82  .    46  ASP  QB    1 ?     HB2  HB3  .   
          83  .    47  LYS  QB    1 ?     HB2  HB3  .   
          84  .    47  LYS  QE    1 ?     HE2  HE3  .   
          85  .    47  LYS  QD    1 ?     HD2  HD3  .   
          86  .    47  LYS  QG    1 ?     HG2  HG3  .   
          87  .    48  TYR  QB    1 ?     HB2  HB3  .   
          88  .    48  TYR  QE    5 ?     HE1  HE2  .   
          89  .    48  TYR  QD    5 ?     HD1  HD2  .   
          90  .    48  TYR  QR    6 ?     QD   QE   .   
          91  .    49  TYR  QB    1 ?     HB2  HB3  .   
          92  .    49  TYR  QE    5 ?     HE1  HE2  .   
          93  .    49  TYR  QD    5 ?     HD1  HD2  .   
          94  .    49  TYR  QR    6 ?     QD   QE   .   
          95  .    50  LEU  QB    1 ?     HB2  HB3  .   
          96  .    50  LEU  QD    4 ?     MD1  MD2  .   
          97  .    51  GLU  QB    1 ?     HB2  HB3  .   
          98  .    51  GLU  QG    1 ?     HG2  HG3  .   
          99  .    52  PHE  QB    1 ?     HB2  HB3  .   
         100  .    52  PHE  QE    5 ?     HE1  HE2  .   
         101  .    52  PHE  QD    5 ?     HD1  HD2  .   
         102  .    52  PHE  QR    7 ?     QD   QE   HZ  
         103  .    53  GLU  QB    1 ?     HB2  HB3  .   
         104  .    53  GLU  QG    1 ?     HG2  HG3  .   
         105  .    54  ASP  QB    1 ?     HB2  HB3  .   
         106  .    56  GLU  QB    1 ?     HB2  HB3  .   
         107  .    56  GLU  QG    1 ?     HG2  HG3  .   
         108  .    57  GLU  QB    1 ?     HB2  HB3  .   
         109  .    57  GLU  QG    1 ?     HG2  HG3  .   
         110  .    58  ASN  QB    1 ?     HB2  HB3  .   
         111  .    58  ASN  QD    1 ?     HD21 HD22 .   
         112  .    59  LYS  QB    1 ?     HB2  HB3  .   
         113  .    59  LYS  QE    1 ?     HE2  HE3  .   
         114  .    59  LYS  QD    1 ?     HD2  HD3  .   
         115  .    59  LYS  QG    1 ?     HG2  HG3  .   
         116  .    60  LEU  QB    1 ?     HB2  HB3  .   
         117  .    60  LEU  QD    4 ?     MD1  MD2  .   
         118  .    61  ILE  QG    1 ?     HG12 HG13 .   
         119  .    62  TYR  QB    1 ?     HB2  HB3  .   
         120  .    62  TYR  QE    5 ?     HE1  HE2  .   
         121  .    62  TYR  QD    5 ?     HD1  HD2  .   
         122  .    62  TYR  QR    6 ?     QD   QE   .   
         123  .    64  PRO  QB    1 ?     HB2  HB3  .   
         124  .    64  PRO  QD    1 ?     HD2  HD3  .   
         125  .    64  PRO  QG    1 ?     HG2  HG3  .   
         126  .    65  ILE  QG    1 ?     HG12 HG13 .   
         127  .    66  PHE  QB    1 ?     HB2  HB3  .   
         128  .    66  PHE  QE    5 ?     HE1  HE2  .   
         129  .    66  PHE  QD    5 ?     HD1  HD2  .   
         130  .    66  PHE  QR    7 ?     QD   QE   HZ  
         131  .    67  ASN  QB    1 ?     HB2  HB3  .   
         132  .    67  ASN  QD    1 ?     HD21 HD22 .   
         133  .    68  GLU  QB    1 ?     HB2  HB3  .   
         134  .    68  GLU  QG    1 ?     HG2  HG3  .   
         135  .    69  TYR  QB    1 ?     HB2  HB3  .   
         136  .    69  TYR  QE    5 ?     HE1  HE2  .   
         137  .    69  TYR  QD    5 ?     HD1  HD2  .   
         138  .    69  TYR  QR    6 ?     QD   QE   .   
         139  .    70  ILE  QG    1 ?     HG12 HG13 .   
         140  .    71  SER  QB    1 ?     HB2  HB3  .   
         141  .    72  LEU  QB    1 ?     HB2  HB3  .   
         142  .    72  LEU  QD    4 ?     MD1  MD2  .   
         143  .    73  VAL  QG    4 ?     MG1  MG2  .   
         144  .    74  GLU  QB    1 ?     HB2  HB3  .   
         145  .    74  GLU  QG    1 ?     HG2  HG3  .   
         146  .    75  LYS  QB    1 ?     HB2  HB3  .   
         147  .    75  LYS  QE    1 ?     HE2  HE3  .   
         148  .    75  LYS  QD    1 ?     HD2  HD3  .   
         149  .    75  LYS  QG    1 ?     HG2  HG3  .   
         150  .    76  TYR  QB    1 ?     HB2  HB3  .   
         151  .    76  TYR  QE    5 ?     HE1  HE2  .   
         152  .    76  TYR  QD    5 ?     HD1  HD2  .   
         153  .    76  TYR  QR    6 ?     QD   QE   .   
         154  .    77  ILE  QG    1 ?     HG12 HG13 .   
         155  .    78  GLU  QB    1 ?     HB2  HB3  .   
         156  .    78  GLU  QG    1 ?     HG2  HG3  .   
         157  .    79  GLU  QB    1 ?     HB2  HB3  .   
         158  .    79  GLU  QG    1 ?     HG2  HG3  .   
         159  .    80  GLN  QB    1 ?     HB2  HB3  .   
         160  .    80  GLN  QE    1 ?     HE21 HE22 .   
         161  .    80  GLN  QG    1 ?     HG2  HG3  .   
         162  .    81  LEU  QB    1 ?     HB2  HB3  .   
         163  .    81  LEU  QD    4 ?     MD1  MD2  .   
         164  .    82  LEU  QB    1 ?     HB2  HB3  .   
         165  .    82  LEU  QD    4 ?     MD1  MD2  .   
         166  .    83  GLN  QB    1 ?     HB2  HB3  .   
         167  .    83  GLN  QE    1 ?     HE21 HE22 .   
         168  .    83  GLN  QG    1 ?     HG2  HG3  .   
         169  .    84  ARG  QH2   1 ?     HH21 HH22 .   
         170  .    84  ARG  QB    1 ?     HB2  HB3  .   
         171  .    84  ARG  QH1   1 ?     HH11 HH12 .   
         172  .    84  ARG  QD    1 ?     HD2  HD3  .   
         173  .    84  ARG  QG    1 ?     HG2  HG3  .   
         174  .    84  ARG  QH    3 ?     QH1  QH2  .   
         175  .    85  ILE  QG    1 ?     HG12 HG13 .   
         176  .    86  PRO  QB    1 ?     HB2  HB3  .   
         177  .    86  PRO  QD    1 ?     HD2  HD3  .   
         178  .    86  PRO  QG    1 ?     HG2  HG3  .   
         179  .    87  GLU  QB    1 ?     HB2  HB3  .   
         180  .    87  GLU  QG    1 ?     HG2  HG3  .   
         181  .    88  PHE  QB    1 ?     HB2  HB3  .   
         182  .    88  PHE  QE    5 ?     HE1  HE2  .   
         183  .    88  PHE  QD    5 ?     HD1  HD2  .   
         184  .    88  PHE  QR    7 ?     QD   QE   HZ  
         185  .    89  ASN  QB    1 ?     HB2  HB3  .   
         186  .    89  ASN  QD    1 ?     HD21 HD22 .   
         187  .    90  MET  QB    1 ?     HB2  HB3  .   
         188  .    90  MET  QG    1 ?     HG2  HG3  .   
         189  .    93  PHE  QB    1 ?     HB2  HB3  .   
         190  .    93  PHE  QE    5 ?     HE1  HE2  .   
         191  .    93  PHE  QD    5 ?     HD1  HD2  .   
         192  .    93  PHE  QR    7 ?     QD   QE   HZ  
         193  .    97  LEU  QB    1 ?     HB2  HB3  .   
         194  .    97  LEU  QD    4 ?     MD1  MD2  .   
         195  .    98  GLN  QB    1 ?     HB2  HB3  .   
         196  .    98  GLN  QE    1 ?     HE21 HE22 .   
         197  .    98  GLN  QG    1 ?     HG2  HG3  .   
         198  .    99  HIS  QB    1 ?     HB2  HB3  .   
         199  .   100  HIS  QB    1 ?     HB2  HB3  .   
         200  .   101  LYS  QB    1 ?     HB2  HB3  .   
         201  .   101  LYS  QE    1 ?     HE2  HE3  .   
         202  .   101  LYS  QD    1 ?     HD2  HD3  .   
         203  .   101  LYS  QG    1 ?     HG2  HG3  .   
         204  .   102  ASP  QB    1 ?     HB2  HB3  .   
         205  .   103  GLU  QB    1 ?     HB2  HB3  .   
         206  .   103  GLU  QG    1 ?     HG2  HG3  .   
         207  .   104  VAL  QG    4 ?     MG1  MG2  .   
         208  .   106  GLY  QA    1 ?     HA2  HA3  .   
         209  .   107  ASP  QB    1 ?     HB2  HB3  .   
         210  .   108  ILE  QG    1 ?     HG12 HG13 .   
         211  .   109  PHE  QB    1 ?     HB2  HB3  .   
         212  .   109  PHE  QE    5 ?     HE1  HE2  .   
         213  .   109  PHE  QD    5 ?     HD1  HD2  .   
         214  .   109  PHE  QR    7 ?     QD   QE   HZ  
         215  .   110  ASP  QB    1 ?     HB2  HB3  .   
         216  .   111  MET  QB    1 ?     HB2  HB3  .   
         217  .   111  MET  QG    1 ?     HG2  HG3  .   
         218  .   112  LEU  QB    1 ?     HB2  HB3  .   
         219  .   112  LEU  QD    4 ?     MD1  MD2  .   
         220  .   113  LEU  QB    1 ?     HB2  HB3  .   
         221  .   113  LEU  QD    4 ?     MD1  MD2  .   
         222  .   115  PHE  QB    1 ?     HB2  HB3  .   
         223  .   115  PHE  QE    5 ?     HE1  HE2  .   
         224  .   115  PHE  QD    5 ?     HD1  HD2  .   
         225  .   115  PHE  QR    7 ?     QD   QE   HZ  
         226  .   117  ASP  QB    1 ?     HB2  HB3  .   
         227  .   118  PHE  QB    1 ?     HB2  HB3  .   
         228  .   118  PHE  QE    5 ?     HE1  HE2  .   
         229  .   118  PHE  QD    5 ?     HD1  HD2  .   
         230  .   118  PHE  QR    7 ?     QD   QE   HZ  
         231  .   119  LEU  QB    1 ?     HB2  HB3  .   
         232  .   119  LEU  QD    4 ?     MD1  MD2  .   
         233  .   121  PHE  QB    1 ?     HB2  HB3  .   
         234  .   121  PHE  QE    5 ?     HE1  HE2  .   
         235  .   121  PHE  QD    5 ?     HD1  HD2  .   
         236  .   121  PHE  QR    7 ?     QD   QE   HZ  
         237  .   122  LYS  QB    1 ?     HB2  HB3  .   
         238  .   122  LYS  QE    1 ?     HE2  HE3  .   
         239  .   122  LYS  QD    1 ?     HD2  HD3  .   
         240  .   122  LYS  QG    1 ?     HG2  HG3  .   
         241  .   123  GLU  QB    1 ?     HB2  HB3  .   
         242  .   123  GLU  QG    1 ?     HG2  HG3  .   
         243  .   124  MET  QB    1 ?     HB2  HB3  .   
         244  .   124  MET  QG    1 ?     HG2  HG3  .   
         245  .   125  PHE  QB    1 ?     HB2  HB3  .   
         246  .   125  PHE  QE    5 ?     HE1  HE2  .   
         247  .   125  PHE  QD    5 ?     HD1  HD2  .   
         248  .   125  PHE  QR    7 ?     QD   QE   HZ  
         249  .   126  LEU  QB    1 ?     HB2  HB3  .   
         250  .   126  LEU  QD    4 ?     MD1  MD2  .   
         251  .   127  ASP  QB    1 ?     HB2  HB3  .   
         252  .   128  TYR  QB    1 ?     HB2  HB3  .   
         253  .   128  TYR  QE    5 ?     HE1  HE2  .   
         254  .   128  TYR  QD    5 ?     HD1  HD2  .   
         255  .   128  TYR  QR    6 ?     QD   QE   .   
         256  .   129  ARG  QH2   1 ?     HH21 HH22 .   
         257  .   129  ARG  QB    1 ?     HB2  HB3  .   
         258  .   129  ARG  QH1   1 ?     HH11 HH12 .   
         259  .   129  ARG  QD    1 ?     HD2  HD3  .   
         260  .   129  ARG  QG    1 ?     HG2  HG3  .   
         261  .   129  ARG  QH    3 ?     QH1  QH2  .   
         262  .   131  GLU  QB    1 ?     HB2  HB3  .   
         263  .   131  GLU  QG    1 ?     HG2  HG3  .   
         264  .   132  LYS  QB    1 ?     HB2  HB3  .   
         265  .   132  LYS  QE    1 ?     HE2  HE3  .   
         266  .   132  LYS  QD    1 ?     HD2  HD3  .   
         267  .   132  LYS  QG    1 ?     HG2  HG3  .   
         268  .   133  GLU  QB    1 ?     HB2  HB3  .   
         269  .   133  GLU  QG    1 ?     HG2  HG3  .   
         270  .   134  GLY  QA    1 ?     HA2  HA3  .   
         271  .   135  ARG  QH2   1 ?     HH21 HH22 .   
         272  .   135  ARG  QB    1 ?     HB2  HB3  .   
         273  .   135  ARG  QH1   1 ?     HH11 HH12 .   
         274  .   135  ARG  QD    1 ?     HD2  HD3  .   
         275  .   135  ARG  QG    1 ?     HG2  HG3  .   
         276  .   135  ARG  QH    3 ?     QH1  QH2  .   
         277  .   136  GLY  QA    1 ?     HA2  HA3  .   

   stop_

save_


#######################################
#  Cited references within the entry  #
#######################################
save_reference_1
   _Saveframe_category   citation

   _Citation_class       citation
   _Citation_full       
;
M. Nilges and S.I. O'Donoghue. Ambiguous NOEs and automated NOE 
assignment. Prog.NMR spectr. 32:107-139, 1998.
;

save_


save_reference_2
   _Saveframe_category   citation

   _Citation_class       citation
   _Citation_full       
;
Linge,J.P., O'Donoghue,S.I. and Nilges,M. in Methods Enzymol., Nuclear Magnetic
Resonance of Biological Macromolecules Part B.:71-90, Academic Press, 2001.
;

save_



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