NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
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24287 |
2k1p   |
cing | 1-original | 3 | STAR | distance | NOE | ambi |
data_distance_constraints ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _NMR_STAR_version Aria 1.1 development save_ ############################ # Computer software used # ############################ save_Aria _Saveframe_category software _Name Aria _Version 1.1 _Details ARIA 1.1 is using CNS 1.1 loop_ _Vendor _Address _Electronic_address "Dr. Michael Nilges, Institut Pasteur" ; Unite de Bioinformatique "Structurale," Institut "Pasteur," 25-28 rue du Dr "Roux," 75015 "Paris," France ; nilges@pasteur.fr stop_ loop_ _Task Automated NOE assignment NMR structure calculation stop_ loop_ _Citation_label $reference_1 $reference_2 stop_ save_ ########################## # Distance Constraints # ########################## save_distance_constraints _Saveframe_category distance_constraints _Details ; Derived from the file(s): /scratchn/fionna/aria/run23/structures/it8/ambig.tbl May contain ambiguous and non-ambiguous distance constraints ; _Constraint_type NOE _Software_label $Aria _Original_atom_nomenclature Aria _Averaging_method SUM _Floating_chirality ? # Determines how violations are calculated # Enumeration: # all All stereo groups were left floating # none All stereo groups were stereospecifically assigned # aromatics Only PHE and TYR ring atoms were left floating # partial Some stereo groups were floating # An assignment save_frame (presented below) # should be filled out to identify those floats _Potential_function ? # Please provide a value like: # "biharmonic," "square," soft square _Function_detail ; Described in: -1- M. Nilges and S.I. O'Donoghue. Ambiguous NOEs and automated NOE assignment. Prog.NMR spectr. "32:107-139," 1998 -2- "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 ; loop_ _Constraint_ID _Constraint_tree_node_ID _Constraint_tree_down_node_ID _Constraint_tree_right_node_ID _Constraint_tree_logic_operation 1 1 2 . OR 1 2 . 3 . 1 3 . . . 2 1 2 . OR 2 2 . 3 . 2 3 . . . 3 1 2 . OR 3 2 . 3 . 3 3 . . . 4 1 2 . OR 4 2 . 3 . 4 3 . . . 5 1 2 . OR 5 2 . 3 . 5 3 . . . 6 1 2 . OR 6 2 . 3 . 6 3 . . . 7 1 2 . OR 7 2 . 3 . 7 3 . . . 8 1 2 . OR 8 2 . 3 . 8 3 . . . 9 1 2 . OR 9 2 . 3 . 9 3 . . . 10 1 2 . OR 10 2 . 3 . 10 3 . . . 11 1 2 . OR 11 2 . 3 . 11 3 . . . 12 1 2 . OR 12 2 . 3 . 12 3 . . . 13 1 2 . OR 13 2 . 3 . 13 3 . . . 14 1 2 . OR 14 2 . 3 . 14 3 . . . 15 1 2 . OR 15 2 . 3 . 15 3 . . . 16 1 2 . OR 16 2 . 3 . 16 3 . . . 17 1 2 . OR 17 2 . 3 . 17 3 . . . 18 1 2 . OR 18 2 . 3 . 18 3 . . . 19 1 2 . OR 19 2 . 3 . 19 3 . . . 20 1 2 . OR 20 2 . 3 . 20 3 . . . 21 1 2 . OR 21 2 . 3 . 21 3 . 4 . 21 4 . 5 . 21 5 . . . 22 1 2 . OR 22 2 . 3 . 22 3 . . . 23 1 2 . OR 23 2 . 3 . 23 3 . . . 24 1 2 . OR 24 2 . 3 . 24 3 . 4 . 24 4 . . . 25 1 2 . OR 25 2 . 3 . 25 3 . . . 26 1 2 . OR 26 2 . 3 . 26 3 . . . 27 1 2 . OR 27 2 . 3 . 27 3 . 4 . 27 4 . . . 28 1 2 . OR 28 2 . 3 . 28 3 . 4 . 28 4 . . . 29 1 2 . OR 29 2 . 3 . 29 3 . . . 30 1 2 . OR 30 2 . 3 . 30 3 . . . 31 1 2 . OR 31 2 . 3 . 31 3 . . . 32 1 2 . OR 32 2 . 3 . 32 3 . . . 33 1 2 . OR 33 2 . 3 . 33 3 . . . 34 1 2 . OR 34 2 . 3 . 34 3 . . . 35 1 2 . OR 35 2 . 3 . 35 3 . . . 36 1 2 . OR 36 2 . 3 . 36 3 . 4 . 36 4 . . . 37 1 2 . OR 37 2 . 3 . 37 3 . . . 38 1 2 . OR 38 2 . 3 . 38 3 . 4 . 38 4 . . . 39 1 2 . OR 39 2 . 3 . 39 3 . . . stop_ loop_ _Constraint_tree_node_member_constraint_ID _Constraint_tree_node_member_node_ID _Constraint_tree_node_member_ID _Mol_system_component_ID _Residue_seq_code _Residue_label _Atom_name 1 2 1 . 69 TRP H 1 2 2 . 78 ASN HB2 1 3 1 . 69 TRP H 1 3 2 . 81 ARG HG2 2 2 1 . 69 TRP HD1 2 2 2 . 92 LYS HD3 2 3 1 . 69 TRP HD1 2 3 2 . 78 ASN HB3 3 2 1 . 69 TRP HD1 3 2 2 . 81 ARG HG2 3 3 1 . 69 TRP HD1 3 3 2 . 78 ASN HB2 4 2 1 . 69 TRP HE3 4 2 2 . 92 LYS HE3 4 3 1 . 69 TRP HE3 4 3 2 . 72 LYS HB2 5 2 1 . 69 TRP HZ2 5 2 2 . 85 CYS HB3 5 3 1 . 69 TRP HZ2 5 3 2 . 79 TRP HB3 6 2 1 . 78 ASN HD21 6 2 2 . 85 CYS HA 6 3 1 . 69 TRP HH2 6 3 2 . 85 CYS HA 7 2 1 . 84 GLU H 7 2 2 . 85 CYS HA 7 3 1 . 89 ASN H 7 3 2 . 90 THR HB 8 2 1 . 69 TRP H 8 2 2 . 77 VAL HA 8 3 1 . 74 CYS H 8 3 2 . 77 VAL HA 9 2 1 . 89 ASN H 9 2 2 . 86 ASN HA 9 3 1 . 89 ASN H 9 3 2 . 90 THR HA 10 2 1 . 85 CYS H 10 2 2 . 90 THR HA 10 3 1 . 85 CYS H 10 3 2 . 86 ASN HA 11 2 1 . 67 ASN HD21 11 2 2 . 80 ALA MB 11 3 1 . 67 ASN HD21 11 3 2 . 66 ALA MB 12 2 1 . 71 CYS H 12 2 2 . 70 GLN H 12 3 1 . 76 ASN H 12 3 2 . 73 THR H 13 2 1 . 74 CYS H 13 2 2 . 76 ASN H 13 3 1 . 74 CYS H 13 3 2 . 71 CYS H 14 2 1 . 85 CYS HB2 14 2 2 . 89 ASN HA 14 3 1 . 85 CYS HB2 14 3 2 . 87 MET HA 15 2 1 . 86 ASN HB3 15 2 2 . 85 CYS HA 15 3 1 . 71 CYS HB3 15 3 2 . 85 CYS HA 16 2 1 . 88 CYS H 16 2 2 . 85 CYS HA 16 3 1 . 88 CYS H 16 3 2 . 90 THR HB 17 2 1 . 75 SER H 17 2 2 . 72 LYS HA 17 3 1 . 75 SER H 17 3 2 . 73 THR HB 18 2 1 . 73 THR HG1 18 2 2 . 88 CYS HB2 18 3 1 . 90 THR HG1 18 3 2 . 88 CYS HB2 19 2 1 . 77 VAL HA 19 2 2 . 76 ASN HA 19 3 1 . 77 VAL HA 19 3 2 . 78 ASN HA 20 2 1 . 71 CYS HB3 20 2 2 . 75 SER HA 20 3 1 . 71 CYS HB3 20 3 2 . 78 ASN HD22 21 2 1 . 71 CYS HB3 21 2 2 . 77 VAL HA 21 3 1 . 71 CYS HB3 21 3 2 . 75 SER HB3 21 4 1 . 71 CYS HB3 21 4 2 . 75 SER HB2 21 5 1 . 74 CYS HB3 21 5 2 . 75 SER HB2 22 2 1 . 90 THR MG 22 2 2 . 73 THR HA 22 3 1 . 90 THR MG 22 3 2 . 83 SER HA 23 2 1 . 90 THR MG 23 2 2 . 73 THR HB 23 3 1 . 90 THR MG 23 3 2 . 91 PRO HD2 24 2 1 . 69 TRP HE3 24 2 2 . 72 LYS HG3 24 3 1 . 69 TRP HE3 24 3 2 . 72 LYS HG2 24 4 1 . 69 TRP HE3 24 4 2 . 78 ASN HB2 25 2 1 . 69 TRP HE1 25 2 2 . 69 TRP HB3 25 3 1 . 69 TRP HE1 25 3 2 . 81 ARG HD3 26 2 1 . 73 THR H 26 2 2 . 71 CYS HA 26 3 1 . 70 GLN H 26 3 2 . 71 CYS HA 27 2 1 . 81 ARG H 27 2 2 . 92 LYS HE3 27 3 1 . 70 GLN HE21 27 3 2 . 72 LYS HB2 27 4 1 . 70 GLN HE21 27 4 2 . 72 LYS HB3 28 2 1 . 73 THR H 28 2 2 . 72 LYS HB2 28 3 1 . 73 THR H 28 3 2 . 72 LYS HB3 28 4 1 . 70 GLN H 28 4 2 . 92 LYS HE3 29 2 1 . 73 THR H 29 2 2 . 71 CYS HB3 29 3 1 . 73 THR H 29 3 2 . 74 CYS HB3 30 2 1 . 76 ASN H 30 2 2 . 75 SER HA 30 3 1 . 71 CYS H 30 3 2 . 75 SER HA 31 2 1 . 79 TRP H 31 2 2 . 69 TRP H 31 3 1 . 79 TRP H 31 3 2 . 86 ASN H 32 2 1 . 93 TYR QD 32 2 2 . 72 LYS H 32 3 1 . 76 ASN HD22 32 3 2 . 72 LYS H 33 2 1 . 80 ALA MB 33 2 2 . 67 ASN HB2 33 3 1 . 66 ALA MB 33 3 2 . 67 ASN HB2 34 2 1 . 78 ASN HD21 34 2 2 . 71 CYS HB3 34 3 1 . 69 TRP HH2 34 3 2 . 71 CYS HB3 35 2 1 . 78 ASN HD21 35 2 2 . 71 CYS HB2 35 3 1 . 69 TRP HH2 35 3 2 . 71 CYS HB2 36 2 1 . 69 TRP HH2 36 2 2 . 92 LYS HE3 36 3 1 . 69 TRP HH2 36 3 2 . 72 LYS HB3 36 4 1 . 69 TRP HH2 36 4 2 . 72 LYS HB2 37 2 1 . 69 TRP HZ3 37 2 2 . 85 CYS HB3 37 3 1 . 79 TRP HH2 37 3 2 . 79 TRP HB3 38 2 1 . 93 TYR QD 38 2 2 . 72 LYS HB3 38 3 1 . 93 TYR QD 38 3 2 . 92 LYS HE3 38 4 1 . 93 TYR QD 38 4 2 . 72 LYS HB2 39 2 1 . 73 THR HG1 39 2 2 . 88 CYS HB3 39 3 1 . 90 THR HG1 39 3 2 . 88 CYS HB3 stop_ loop_ _Distance_constraint_ID _Distance_constraint_tree_node_ID _Source_experiment_code _Spectral_peak_ID _Contribution_fractional_value _Distance_value _Distance_lower_bound_value _Distance_upper_bound_value 1 2 AMBIG 406 None . 1.9 1.9 1 3 AMBIG 1 None . 1.9 1.9 2 2 AMBIG 409 None . 1.2 2.9 2 3 AMBIG 2 None . 1.2 2.9 3 2 AMBIG 422 None . 0.6 3.6 3 3 AMBIG 3 None . 0.6 3.6 4 2 AMBIG 425 None . 1.5 2.5 4 3 AMBIG 4 None . 1.5 2.5 5 2 AMBIG 444 None . 0 4.8 5 3 AMBIG 5 None . 0 4.8 6 2 AMBIG 445 None . 1.1 1.1 6 3 AMBIG 6 None . 1.1 1.1 7 2 AMBIG 463 None . 2 2 7 3 AMBIG 7 None . 2 2 8 2 AMBIG 469 None . 1.9 1.9 8 3 AMBIG 8 None . 1.9 1.9 9 2 AMBIG 478 None . 1.9 1.9 9 3 AMBIG 9 None . 1.9 1.9 10 2 AMBIG 480 None . 1.4 1.4 10 3 AMBIG 10 None . 1.4 1.4 11 2 AMBIG 493 None . 1.5 1.5 11 3 AMBIG 11 None . 1.5 1.5 12 2 AMBIG 520 None . 1.6 2.4 12 3 AMBIG 12 None . 1.6 2.4 13 2 AMBIG 523 None . 1.3 1.3 13 3 AMBIG 13 None . 1.3 1.3 14 2 AMBIG 547 None . 1.2 2.9 14 3 AMBIG 14 None . 1.2 2.9 15 2 AMBIG 549 None . 1.4 2.6 15 3 AMBIG 15 None . 1.4 2.6 16 2 AMBIG 614 None . 1.2 2.9 16 3 AMBIG 16 None . 1.2 2.9 17 2 AMBIG 615 None . 1.6 2.5 17 3 AMBIG 17 None . 1.6 2.5 18 2 AMBIG 617 None . 2 2 18 3 AMBIG 18 None . 2 2 19 2 AMBIG 621 None . 1.9 2.1 19 3 AMBIG 19 None . 1.9 2.1 20 2 AMBIG 623 None . 1.2 1.2 20 3 AMBIG 20 None . 1.2 1.2 21 2 AMBIG 625 None . 1.7 2.3 21 3 AMBIG 21 None . 1.7 2.3 21 4 AMBIG 22 None . 1.7 2.3 21 5 AMBIG 23 None . 1.7 2.3 22 2 AMBIG 630 None . 2.8 3.2 22 3 AMBIG 24 None . 2.8 3.2 23 2 AMBIG 631 None . 1.4 1.4 23 3 AMBIG 25 None . 1.4 1.4 24 2 AMBIG 645 None . 0.8 3.4 24 3 AMBIG 26 None . 0.8 3.4 24 4 AMBIG 27 None . 0.8 3.4 25 2 AMBIG 646 None . 1.4 2.7 25 3 AMBIG 28 None . 1.4 2.7 26 2 AMBIG 648 None . 1.7 2.4 26 3 AMBIG 29 None . 1.7 2.4 27 2 AMBIG 650 None . 1.6 1.6 27 3 AMBIG 30 None . 1.6 1.6 27 4 AMBIG 31 None . 1.6 1.6 28 2 AMBIG 651 None . 1.2 1.2 28 3 AMBIG 32 None . 1.2 1.2 28 4 AMBIG 33 None . 1.2 1.2 29 2 AMBIG 656 None . 1.9 1.9 29 3 AMBIG 34 None . 1.9 1.9 30 2 AMBIG 659 None . 1.6 1.6 30 3 AMBIG 35 None . 1.6 1.6 31 2 AMBIG 667 None . 1 3.2 31 3 AMBIG 36 None . 1 3.2 32 2 AMBIG 674 None . 2.8 3.2 32 3 AMBIG 37 None . 2.8 3.2 33 2 AMBIG 676 None . 1.7 1.7 33 3 AMBIG 38 None . 1.7 1.7 34 2 AMBIG 680 None . 1.7 1.7 34 3 AMBIG 39 None . 1.7 1.7 35 2 AMBIG 681 None . 1.5 1.5 35 3 AMBIG 40 None . 1.5 1.5 36 2 AMBIG 683 None . 1.4 2.6 36 3 AMBIG 41 None . 1.4 2.6 36 4 AMBIG 42 None . 1.4 2.6 37 2 AMBIG 688 None . 1.5 2.5 37 3 AMBIG 43 None . 1.5 2.5 38 2 AMBIG 690 None . 1.3 1.3 38 3 AMBIG 44 None . 1.3 1.3 38 4 AMBIG 45 None . 1.3 1.3 39 2 AMBIG 695 None . 1.2 2.9 39 3 AMBIG 46 None . 1.2 2.9 stop_ save_ ##################################### # 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 # 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 . 63 GLY QA 1 ? HA2 HA3 2 . 64 SER QB 1 ? HB2 HB3 3 . 65 SER QB 1 ? HB2 HB3 4 . 67 ASN QB 1 ? HB2 HB3 5 . 67 ASN QD 1 ? HD21 HD22 6 . 68 ASP QB 1 ? HB2 HB3 7 . 69 TRP QB 1 ? HB2 HB3 8 . 70 GLN QB 1 ? HB2 HB3 9 . 70 GLN QE 1 ? HE21 HE22 10 . 70 GLN QG 1 ? HG2 HG3 11 . 71 CYS QB 1 ? HB2 HB3 12 . 72 LYS QB 1 ? HB2 HB3 13 . 72 LYS QE 1 ? HE2 HE3 14 . 72 LYS QD 1 ? HD2 HD3 15 . 72 LYS QG 1 ? HG2 HG3 16 . 74 CYS QB 1 ? HB2 HB3 17 . 75 SER QB 1 ? HB2 HB3 18 . 76 ASN QB 1 ? HB2 HB3 19 . 76 ASN QD 1 ? HD21 HD22 20 . 77 VAL QG 4 ? MG1 MG2 21 . 78 ASN QB 1 ? HB2 HB3 22 . 78 ASN QD 1 ? HD21 HD22 23 . 79 TRP QB 1 ? HB2 HB3 24 . 81 ARG QH2 1 ? HH21 HH22 25 . 81 ARG QH1 1 ? HH11 HH12 26 . 81 ARG QB 1 ? HB2 HB3 27 . 81 ARG QD 1 ? HD2 HD3 28 . 81 ARG QG 1 ? HG2 HG3 29 . 81 ARG QH 3 ? QH1 QH2 30 . 82 ARG QH2 1 ? HH21 HH22 31 . 82 ARG QH1 1 ? HH11 HH12 32 . 82 ARG QB 1 ? HB2 HB3 33 . 82 ARG QD 1 ? HD2 HD3 34 . 82 ARG QG 1 ? HG2 HG3 35 . 82 ARG QH 3 ? QH1 QH2 36 . 83 SER QB 1 ? HB2 HB3 37 . 84 GLU QB 1 ? HB2 HB3 38 . 84 GLU QG 1 ? HG2 HG3 39 . 85 CYS QB 1 ? HB2 HB3 40 . 86 ASN QB 1 ? HB2 HB3 41 . 86 ASN QD 1 ? HD21 HD22 42 . 87 MET QB 1 ? HB2 HB3 43 . 87 MET QG 1 ? HG2 HG3 44 . 88 CYS QB 1 ? HB2 HB3 45 . 89 ASN QB 1 ? HB2 HB3 46 . 89 ASN QD 1 ? HD21 HD22 47 . 91 PRO QB 1 ? HB2 HB3 48 . 91 PRO QD 1 ? HD2 HD3 49 . 91 PRO QG 1 ? HG2 HG3 50 . 92 LYS QB 1 ? HB2 HB3 51 . 92 LYS QE 1 ? HE2 HE3 52 . 92 LYS QD 1 ? HD2 HD3 53 . 92 LYS QG 1 ? HG2 HG3 54 . 93 TYR QB 1 ? HB2 HB3 55 . 93 TYR QE 5 ? HE1 HE2 56 . 93 TYR QD 5 ? HD1 HD2 57 . 93 TYR QR 6 ? QD QE 58 . 95 LYS QB 1 ? HB2 HB3 59 . 95 LYS QE 1 ? HE2 HE3 60 . 95 LYS QD 1 ? HD2 HD3 61 . 95 LYS QG 1 ? HG2 HG3 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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