NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
375041 |
1evd   |
cing | 4-filtered-FRED | STAR | entry | full | 1 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1evd
# This FRED archive file contains, for PDB entry <1evd>:
#
# - Coordinates and sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the coordinates and NMR restraints share the same atom names,
# 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 and the filtering process
# used in creating these files, the NMR restraints information in these files
# may differ significantly from that in the originally deposited file. Other
# 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 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, W Vranken, C Penkett, J Lin, CF Schulte, G Vuister, G Vriend,
# JL Markley, EL Ulrich. BioMagResBank database `NMR Restraints Grid` with
# curated sets of experimental NMR restraints for over 4,000 protein and nucleic
# acid PDB entries. (in preparation)
save_Conversion_project_for_entry_Name_1
_Study_list.Sf_category study_list
_Study_list.Entry_ID 1
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project for entry 1" NMR . 1 1
stop_
save_
save_originalConstraints_1
_Entry.Sf_category entry_information
_Entry.ID 1
_Entry.Title "Data for entry 1"
_Entry.NMR_STAR_version 3.1.0.8
_Entry.Experimental_method NMR
_Entry.Details .
save_
save_assembly_1evd
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1evd
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 749.89
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 . 1 $MOTUPORIN A . 1 1
stop_
loop_
_PDBX_nonpoly_scheme.Entity_assembly_ID
_PDBX_nonpoly_scheme.Entity_ID
_PDBX_nonpoly_scheme.Mon_ID
_PDBX_nonpoly_scheme.Comp_index_ID
_PDBX_nonpoly_scheme.Comp_ID
_PDBX_nonpoly_scheme.Entry_ID
_PDBX_nonpoly_scheme.Assembly_ID
1 1 ACB 1 ACB 1 1
1 1 VAL 2 VAL 1 1
1 1 ADD 3 ADD 1 1
1 1 . 4 . 1 1
1 1 . 5 . 1 1
stop_
save_
save_MOTUPORIN
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name MOTUPORIN
_Entity.Type non-polymer
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 ACB $ACB 1 1
2 VAL . 1 1
3 ADD $ADD 1 1
4 . $. 1 1
5 . $. 1 1
stop_
save_
save_ACB
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID ACB
_Chem_comp.Type non-polymer
save_
save_.
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID .
_Chem_comp.Type non-polymer
save_
save_ADD
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID ADD
_Chem_comp.Type non-polymer
save_
save_Discover_distance_constraints_2_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID .
_Distance_constraint_list.Block_ID .
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . 1 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 1 1 2 VAL HA 1 2 VAL HA 1 1
1 1 2 1 1 2 VAL HB 1 2 VAL HB 1 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.7 -1.0 2.7 1 1
stop_
save_
save_conformer_family_coord_set_1
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Entry_ID 1
_Conformer_family_coord_set.ID 1
loop_
_Atom_site.Model_ID
_Atom_site.ID
_Atom_site.Label_entity_assembly_ID
_Atom_site.Label_entity_ID
_Atom_site.Label_comp_index_ID
_Atom_site.Label_comp_ID
_Atom_site.Label_atom_ID
_Atom_site.Type_symbol
_Atom_site.Cartn_x
_Atom_site.Cartn_y
_Atom_site.Cartn_z
_Atom_site.Occupancy
_Atom_site.Uncertainty
_Atom_site.PDBX_label_asym_ID
_Atom_site.PDB_strand_ID
_Atom_site.PDB_ins_code
_Atom_site.PDB_residue_no
_Atom_site.PDB_residue_name
_Atom_site.PDB_atom_name
_Atom_site.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
1 1 1 1 1 ACB C C 2.709 4.844 -0.712 1.00 . A A . 1 ACB C 1 1
1 2 1 1 1 ACB C1 C 2.446 1.907 -2.265 1.00 . A A . 1 ACB C1 1 1
1 3 1 1 1 ACB C2 C 3.666 2.852 -2.160 1.00 . A A . 1 ACB C2 1 1
1 4 1 1 1 ACB C3 C 3.309 4.300 -1.999 1.00 . A A . 1 ACB C3 1 1
1 5 1 1 1 ACB C4 C 4.466 5.181 -2.274 1.00 . A A . 1 ACB C4 1 1
1 6 1 1 1 ACB H2 H 4.178 2.737 -3.108 1.00 . A A . 1 ACB H2 1 1
1 7 1 1 1 ACB H3 H 2.571 4.520 -2.743 1.00 . A A . 1 ACB H3 1 1
1 8 1 1 1 ACB H41 H 4.853 5.028 -3.270 1.00 . A A . 1 ACB H41 1 1
1 9 1 1 1 ACB H42 H 4.192 6.216 -2.186 1.00 . A A . 1 ACB H42 1 1
1 10 1 1 1 ACB H43 H 5.274 5.007 -1.597 1.00 . A A . 1 ACB H43 1 1
1 11 1 1 1 ACB HN21 H 4.212 2.446 -0.037 1.00 . A A . 1 ACB HN21 1 1
1 12 1 1 1 ACB N2 N 4.493 2.334 -1.074 1.00 . A A . 1 ACB N2 1 1
1 13 1 1 1 ACB O O 3.383 4.704 0.319 1.00 . A A . 1 ACB O 1 1
1 14 1 1 1 ACB O1 O 2.511 0.914 -3.003 1.00 . A A . 1 ACB O1 1 1
1 15 1 1 1 ACB O2 O 1.420 2.124 -1.611 1.00 . A A . 1 ACB O2 1 1
1 16 1 1 2 VAL C C -0.168 4.765 1.046 1.00 . A A . 2 VAL C 1 1
1 17 1 1 2 VAL CA C 0.831 5.820 0.601 1.00 . A A . 2 VAL CA 1 1
1 18 1 1 2 VAL CB C 0.462 7.363 0.614 1.00 . A A . 2 VAL CB 1 1
1 19 1 1 2 VAL CG1 C 0.534 8.119 -0.686 1.00 . A A . 2 VAL CG1 1 1
1 20 1 1 2 VAL CG2 C -0.874 7.823 1.149 1.00 . A A . 2 VAL CG2 1 1
1 21 1 1 2 VAL H H 1.059 5.482 -1.599 1.00 . A A . 2 VAL H 1 1
1 22 1 1 2 VAL HA H 1.548 5.833 1.415 1.00 . A A . 2 VAL HA 1 1
1 23 1 1 2 VAL HB H 1.187 7.863 1.260 1.00 . A A . 2 VAL HB 1 1
1 24 1 1 2 VAL HG11 H 1.546 8.018 -1.066 1.00 . A A . 2 VAL HG11 1 1
1 25 1 1 2 VAL HG12 H -0.168 7.661 -1.388 1.00 . A A . 2 VAL HG12 1 1
1 26 1 1 2 VAL HG13 H 0.296 9.193 -0.577 1.00 . A A . 2 VAL HG13 1 1
1 27 1 1 2 VAL HG21 H -0.984 7.458 2.165 1.00 . A A . 2 VAL HG21 1 1
1 28 1 1 2 VAL HG22 H -0.998 8.921 1.154 1.00 . A A . 2 VAL HG22 1 1
1 29 1 1 2 VAL HG23 H -1.665 7.396 0.524 1.00 . A A . 2 VAL HG23 1 1
1 30 1 1 2 VAL N N 1.508 5.383 -0.621 1.00 . A A . 2 VAL N 1 1
1 31 1 1 2 VAL O O -1.267 5.122 1.495 1.00 . A A . 2 VAL O 1 1
1 32 1 1 3 ADD C' C -5.116 -2.581 -2.743 1.00 . A A . 3 ADD C' 1 1
1 33 1 1 3 ADD C1 C 0.830 2.579 3.261 1.00 . A A . 3 ADD C1 1 1
1 34 1 1 3 ADD C1' C -6.159 -3.648 -3.029 1.00 . A A . 3 ADD C1' 1 1
1 35 1 1 3 ADD C2 C 0.018 1.612 2.437 1.00 . A A . 3 ADD C2 1 1
1 36 1 1 3 ADD C2' C -6.323 -4.053 -4.364 1.00 . A A . 3 ADD C2' 1 1
1 37 1 1 3 ADD C3 C -0.669 2.408 1.336 1.00 . A A . 3 ADD C3 1 1
1 38 1 1 3 ADD C3' C -7.409 -4.834 -4.738 1.00 . A A . 3 ADD C3' 1 1
1 39 1 1 3 ADD C4 C -1.153 1.597 0.239 1.00 . A A . 3 ADD C4 1 1
1 40 1 1 3 ADD C4' C -8.327 -5.247 -3.779 1.00 . A A . 3 ADD C4' 1 1
1 41 1 1 3 ADD C5 C -2.429 1.676 -0.130 1.00 . A A . 3 ADD C5 1 1
1 42 1 1 3 ADD C5' C -8.144 -4.905 -2.440 1.00 . A A . 3 ADD C5' 1 1
1 43 1 1 3 ADD C6 C -2.835 1.056 -1.225 1.00 . A A . 3 ADD C6 1 1
1 44 1 1 3 ADD C6' C -7.053 -4.123 -2.061 1.00 . A A . 3 ADD C6' 1 1
1 45 1 1 3 ADD C7 C -4.103 0.686 -1.290 1.00 . A A . 3 ADD C7 1 1
1 46 1 1 3 ADD C8 C -4.576 -0.178 -2.405 1.00 . A A . 3 ADD C8 1 1
1 47 1 1 3 ADD C9 C -5.407 -1.333 -1.916 1.00 . A A . 3 ADD C9 1 1
1 48 1 1 3 ADD CM2 C -0.875 0.772 3.283 1.00 . A A . 3 ADD CM2 1 1
1 49 1 1 3 ADD CM6 C -1.920 0.679 -2.352 1.00 . A A . 3 ADD CM6 1 1
1 50 1 1 3 ADD CM8 C -5.053 0.691 -3.523 1.00 . A A . 3 ADD CM8 1 1
1 51 1 1 3 ADD CM9 C -7.398 -0.933 -3.062 1.00 . A A . 3 ADD CM9 1 1
1 52 1 1 3 ADD H'1 H -4.827 -2.168 -3.708 1.00 . A A . 3 ADD H'1 1 1
1 53 1 1 3 ADD H'2 H -4.211 -2.970 -2.344 1.00 . A A . 3 ADD H'2 1 1
1 54 1 1 3 ADD H2 H 0.663 0.893 1.940 1.00 . A A . 3 ADD H2 1 1
1 55 1 1 3 ADD H2' H -5.648 -3.706 -5.135 1.00 . A A . 3 ADD H2' 1 1
1 56 1 1 3 ADD H3 H -1.517 2.888 1.818 1.00 . A A . 3 ADD H3 1 1
1 57 1 1 3 ADD H3' H -7.553 -5.085 -5.779 1.00 . A A . 3 ADD H3' 1 1
1 58 1 1 3 ADD H4' H -9.195 -5.814 -4.083 1.00 . A A . 3 ADD H4' 1 1
1 59 1 1 3 ADD H41 H -0.425 0.946 -0.249 1.00 . A A . 3 ADD H41 1 1
1 60 1 1 3 ADD H5' H -8.871 -5.213 -1.704 1.00 . A A . 3 ADD H5' 1 1
1 61 1 1 3 ADD H51 H -3.139 2.230 0.495 1.00 . A A . 3 ADD H51 1 1
1 62 1 1 3 ADD H6' H -6.955 -3.819 -1.029 1.00 . A A . 3 ADD H6' 1 1
1 63 1 1 3 ADD H71 H -4.807 0.964 -0.524 1.00 . A A . 3 ADD H71 1 1
1 64 1 1 3 ADD H8 H -3.747 -0.687 -2.889 1.00 . A A . 3 ADD H8 1 1
1 65 1 1 3 ADD H9 H -5.093 -1.571 -0.918 1.00 . A A . 3 ADD H9 1 1
1 66 1 1 3 ADD HM21 H -0.307 0.152 3.957 1.00 . A A . 3 ADD HM21 1 1
1 67 1 1 3 ADD HM22 H -1.473 0.122 2.668 1.00 . A A . 3 ADD HM22 1 1
1 68 1 1 3 ADD HM23 H -1.548 1.362 3.891 1.00 . A A . 3 ADD HM23 1 1
1 69 1 1 3 ADD HM61 H -1.707 -0.386 -2.240 1.00 . A A . 3 ADD HM61 1 1
1 70 1 1 3 ADD HM62 H -2.399 0.807 -3.326 1.00 . A A . 3 ADD HM62 1 1
1 71 1 1 3 ADD HM63 H -1.038 1.297 -2.345 1.00 . A A . 3 ADD HM63 1 1
1 72 1 1 3 ADD HM81 H -5.339 0.073 -4.387 1.00 . A A . 3 ADD HM81 1 1
1 73 1 1 3 ADD HM82 H -4.279 1.378 -3.831 1.00 . A A . 3 ADD HM82 1 1
1 74 1 1 3 ADD HM83 H -5.888 1.275 -3.149 1.00 . A A . 3 ADD HM83 1 1
1 75 1 1 3 ADD HM91 H -7.646 0.078 -3.283 1.00 . A A . 3 ADD HM91 1 1
1 76 1 1 3 ADD HM92 H -8.180 -1.648 -3.035 1.00 . A A . 3 ADD HM92 1 1
1 77 1 1 3 ADD HM93 H -6.783 -1.261 -3.906 1.00 . A A . 3 ADD HM93 1 1
1 78 1 1 3 ADD HN31 H 1.183 3.351 0.549 1.00 . A A . 3 ADD HN31 1 1
1 79 1 1 3 ADD N3 N 0.187 3.520 0.932 1.00 . A A . 3 ADD N3 1 1
1 80 1 1 3 ADD O1 O 0.489 3.730 3.569 1.00 . A A . 3 ADD O1 1 1
1 81 1 1 3 ADD O9 O -6.743 -0.971 -1.826 1.00 . A A . 3 ADD O9 1 1
1 82 1 1 4 . C C 2.978 1.832 5.914 1.00 . A A . 4 ILG C 1 1
1 83 1 1 4 . CA C 2.861 2.665 4.609 1.00 . A A . 4 ILG CA 1 1
1 84 1 1 4 . CB C 4.163 2.893 3.900 1.00 . A A . 4 ILG CB 1 1
1 85 1 1 4 . CD C 5.387 1.427 1.819 1.00 . A A . 4 ILG CD 1 1
1 86 1 1 4 . CG C 4.920 1.738 3.242 1.00 . A A . 4 ILG CG 1 1
1 87 1 1 4 . H H 2.037 0.986 3.403 1.00 . A A . 4 ILG H 1 1
1 88 1 1 4 . HA H 2.509 3.633 4.934 1.00 . A A . 4 ILG HA 1 1
1 89 1 1 4 . HB2 H 3.991 3.811 3.314 1.00 . A A . 4 ILG HB2 1 1
1 90 1 1 4 . HB3 H 4.800 3.383 4.675 1.00 . A A . 4 ILG HB3 1 1
1 91 1 1 4 . HG2 H 5.896 1.596 3.724 1.00 . A A . 4 ILG HG2 1 1
1 92 1 1 4 . HG3 H 4.649 0.702 3.511 1.00 . A A . 4 ILG HG3 1 1
1 93 1 1 4 . N N 1.905 2.010 3.721 1.00 . A A . 4 ILG N 1 1
1 94 1 1 4 . O O 4.055 1.309 6.252 1.00 . A A . 4 ILG O 1 1
1 95 1 1 4 . OE1 O 4.268 1.471 1.286 1.00 . A A . 4 ILG OE1 1 1
1 96 1 1 5 . C C 5.615 1.660 -1.243 1.00 . A A . 5 MDH C 1 1
1 97 1 1 5 . CA C 6.631 0.777 -0.516 1.00 . A A . 5 MDH CA 1 1
1 98 1 1 5 . CB C 7.635 -0.135 -0.796 1.00 . A A . 5 MDH CB 1 1
1 99 1 1 5 . CG C 8.551 -0.894 0.158 1.00 . A A . 5 MDH CG 1 1
1 100 1 1 5 . CM C 7.489 1.578 1.487 1.00 . A A . 5 MDH CM 1 1
1 101 1 1 5 . HB H 7.889 -0.359 -1.828 1.00 . A A . 5 MDH HB 1 1
1 102 1 1 5 . HG1 H 9.111 -0.247 0.854 1.00 . A A . 5 MDH HG1 1 1
1 103 1 1 5 . HG2 H 9.345 -1.418 -0.380 1.00 . A A . 5 MDH HG2 1 1
1 104 1 1 5 . HG3 H 7.988 -1.593 0.793 1.00 . A A . 5 MDH HG3 1 1
1 105 1 1 5 . HM1 H 7.445 2.578 1.947 1.00 . A A . 5 MDH HM1 1 1
1 106 1 1 5 . HM2 H 7.772 0.868 2.288 1.00 . A A . 5 MDH HM2 1 1
1 107 1 1 5 . HM3 H 8.357 1.696 0.831 1.00 . A A . 5 MDH HM3 1 1
1 108 1 1 5 . N N 6.206 1.058 0.852 1.00 . A A . 5 MDH N 1 1
1 109 1 1 5 . O O 6.060 1.412 -2.374 1.00 . A A . 5 MDH O 1 1
stop_
save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 1:59:37 AM GMT (wattos1)