NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
51452 | 2k78 | 15913 | cing | 2-parsed | STAR | distance | NOE | simple | 32 |
data_2k78_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_2k78 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 "Conversion project" NMR . parsed_2k78 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_2k78 _Entry.Title "Original constraint list(s)" _Entry.Version_type original _Entry.Submission_date . _Entry.Accession_date . _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination . _Entry.NMR_STAR_version 3.1 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2k78 "Master copy" parsed_2k78 stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_2k78 _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 2k78.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2k78 1 1 2k78.mr . . XPLOR/CNS 2 distance NOE ambi 1533 parsed_2k78 1 1 2k78.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 208 parsed_2k78 1 1 2k78.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 83 parsed_2k78 1 1 2k78.mr . . XPLOR/CNS 5 distance NOE simple 32 parsed_2k78 1 1 2k78.mr . . XPLOR/CNS 6 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2k78 1 1 2k78.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2k78 1 stop_ save_ save_CNS/XPLOR_distance_constraints_5 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_2k78 _Distance_constraint_list.ID 1 _Distance_constraint_list.Constraint_type NOE _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 5 _Distance_constraint_list.Details "Generated by Wattos" 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 . . . parsed_2k78 1 2 1 . . . parsed_2k78 1 3 1 . . . parsed_2k78 1 4 1 . . . parsed_2k78 1 5 1 . . . parsed_2k78 1 6 1 . . . parsed_2k78 1 7 1 . . . parsed_2k78 1 8 1 . . . parsed_2k78 1 9 1 . . . parsed_2k78 1 10 1 . . . parsed_2k78 1 11 1 . . . parsed_2k78 1 12 1 . . . parsed_2k78 1 13 1 . . . parsed_2k78 1 14 1 . . . parsed_2k78 1 15 1 . . . parsed_2k78 1 16 1 . . . parsed_2k78 1 17 1 . . . parsed_2k78 1 18 1 . . . parsed_2k78 1 19 1 . . . parsed_2k78 1 20 1 . . . parsed_2k78 1 21 1 . . . parsed_2k78 1 22 1 . . . parsed_2k78 1 23 1 . . . parsed_2k78 1 24 1 . . . parsed_2k78 1 25 1 . . . parsed_2k78 1 26 1 . . . parsed_2k78 1 27 1 . . . parsed_2k78 1 28 1 . . . parsed_2k78 1 29 1 . . . parsed_2k78 1 30 1 . . . parsed_2k78 1 31 1 . . . parsed_2k78 1 32 1 . . . parsed_2k78 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.Assembly_atom_ID _Dist_constraint.Entity_assembly_ID _Dist_constraint.Entity_ID _Dist_constraint.Comp_index_ID _Dist_constraint.Seq_ID _Dist_constraint.Comp_ID _Dist_constraint.Atom_ID _Dist_constraint.Resonance_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 . . . . . . . . . 45 . HD1# parsed_2k78 1 1 1 2 . . . . . . . . . 148 . HHA parsed_2k78 1 2 1 1 . . . . . . . . . 45 . HD1# parsed_2k78 1 2 1 2 . . . . . . . . . 148 . HMD3 parsed_2k78 1 3 1 1 . . . . . . . . . 118 . HD1# parsed_2k78 1 3 1 2 . . . . . . . . . 148 . HHC parsed_2k78 1 4 1 1 . . . . . . . . . 118 . HD1# parsed_2k78 1 4 1 2 . . . . . . . . . 148 . HAB parsed_2k78 1 5 1 1 . . . . . . . . . 118 . HD1# parsed_2k78 1 5 1 2 . . . . . . . . . 148 . HMC1 parsed_2k78 1 6 1 1 . . . . . . . . . 116 . HG1# parsed_2k78 1 6 1 2 . . . . . . . . . 148 . HHC parsed_2k78 1 7 1 1 . . . . . . . . . 116 . HG1# parsed_2k78 1 7 1 2 . . . . . . . . . 148 . HMC1 parsed_2k78 1 8 1 1 . . . . . . . . . 116 . HG2# parsed_2k78 1 8 1 2 . . . . . . . . . 148 . HHD parsed_2k78 1 9 1 1 . . . . . . . . . 116 . HG2# parsed_2k78 1 9 1 2 . . . . . . . . . 148 . HAC parsed_2k78 1 10 1 1 . . . . . . . . . 116 . HG2# parsed_2k78 1 10 1 2 . . . . . . . . . 148 . HMC3 parsed_2k78 1 11 1 1 . . . . . . . . . 46 . HB# parsed_2k78 1 11 1 2 . . . . . . . . . 148 . HHD parsed_2k78 1 12 1 1 . . . . . . . . . 46 . HB# parsed_2k78 1 12 1 2 . . . . . . . . . 148 . HAC parsed_2k78 1 13 1 1 . . . . . . . . . 46 . HB# parsed_2k78 1 13 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1 14 1 1 . . . . . . . . . 114 . HD1# parsed_2k78 1 14 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1 15 1 1 . . . . . . . . . 135 . HG2# parsed_2k78 1 15 1 2 . . . . . . . . . 148 . HHD parsed_2k78 1 16 1 1 . . . . . . . . . 135 . HG2# parsed_2k78 1 16 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1 17 1 1 . . . . . . . . . 114 . HG2# parsed_2k78 1 17 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1 18 1 1 . . . . . . . . . 114 . HD1# parsed_2k78 1 18 1 2 . . . . . . . . . 148 . HHD parsed_2k78 1 19 1 1 . . . . . . . . . 114 . HD1# parsed_2k78 1 19 1 2 . . . . . . . . . 148 . HBC1 parsed_2k78 1 20 1 1 . . . . . . . . . 114 . HD1# parsed_2k78 1 20 1 2 . . . . . . . . . 148 . HAC parsed_2k78 1 21 1 1 . . . . . . . . . 148 . ZN parsed_2k78 1 21 1 2 . . . . . . . . . 129 . OH parsed_2k78 1 22 1 1 . . . . . . . . . 133 . HA parsed_2k78 1 22 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1 23 1 1 . . . . . . . . . 135 . HA parsed_2k78 1 23 1 2 . . . . . . . . . 148 . HMD1 parsed_2k78 1 24 1 1 . . . . . . . . . 74 . HA parsed_2k78 1 24 1 2 . . . . . . . . . 148 . HBB1 parsed_2k78 1 25 1 1 . . . . . . . . . 74 . HA parsed_2k78 1 25 1 2 . . . . . . . . . 148 . HBB2 parsed_2k78 1 26 1 1 . . . . . . . . . 45 . HD1# parsed_2k78 1 26 1 2 . . . . . . . . . 148 . HAD1 parsed_2k78 1 27 1 1 . . . . . . . . . 45 . HD1# parsed_2k78 1 27 1 2 . . . . . . . . . 148 . HBD2 parsed_2k78 1 28 1 1 . . . . . . . . . 75 . HG2# parsed_2k78 1 28 1 2 . . . . . . . . . 148 . HMC1 parsed_2k78 1 29 1 1 . . . . . . . . . 75 . HD1# parsed_2k78 1 29 1 2 . . . . . . . . . 148 . HBC1 parsed_2k78 1 30 1 1 . . . . . . . . . 148 . HBB1 parsed_2k78 1 30 1 2 . . . . . . . . . 127 . HD1 parsed_2k78 1 30 1 2 . . . . . . . . . 127 . HE1 parsed_2k78 1 31 1 1 . . . . . . . . . 148 . HMB2 parsed_2k78 1 31 1 2 . . . . . . . . . 127 . HD1 parsed_2k78 1 31 1 2 . . . . . . . . . 127 . HE1 parsed_2k78 1 32 1 1 . . . . . . . . . 122 . HG2# parsed_2k78 1 32 1 2 . . . . . . . . . 148 . HMB1 parsed_2k78 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 . . . . . 5.50 1.70 5.50 parsed_2k78 1 2 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 3 1 . . . . . 3.30 0.80 3.30 parsed_2k78 1 4 1 . . . . . 3.30 0.70 3.30 parsed_2k78 1 5 1 . . . . . 3.30 0.70 3.30 parsed_2k78 1 6 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 7 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1 8 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 9 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 10 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 11 1 . . . . . 3.30 0.80 3.30 parsed_2k78 1 12 1 . . . . . 3.8 0.5 3.8 parsed_2k78 1 13 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 14 1 . . . . . 3.8 0.5 3.8 parsed_2k78 1 15 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 16 1 . . . . . 3.30 0.80 3.30 parsed_2k78 1 17 1 . . . . . 3.30 0.80 3.30 parsed_2k78 1 18 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 19 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1 20 1 . . . . . 3.80 0.80 3.80 parsed_2k78 1 21 1 . . . . . 2.20 2.00 2.60 parsed_2k78 1 22 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 23 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 24 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1 25 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1 26 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 27 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 28 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 29 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1 30 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1 31 1 . . . . . 5.50 1.70 5.50 parsed_2k78 1 32 1 . . . . . 3.80 0.50 3.80 parsed_2k78 1 stop_ loop_ _Dist_constraint_comment_org.ID _Dist_constraint_comment_org.Comment_text _Dist_constraint_comment_org.Comment_begin_line _Dist_constraint_comment_org.Comment_begin_column _Dist_constraint_comment_org.Comment_end_line _Dist_constraint_comment_org.Comment_end_column _Dist_constraint_comment_org.Entry_ID _Dist_constraint_comment_org.Distance_constraint_list_ID 1 "11.7e5 2DFNOE" 10 39 10 54 parsed_2k78 1 2 ; Intermolecular NOES based on partial assignment of ZnPPIX. 2D Filtered NOESY or 3D FNOESY used (F1F2 and F2). Jan 25, 2006. Updated February 22, 2007 These intermolecular NOEs were assigned based on 2D Filtered NOEs. Fortunately, the crystal structure rev!ealed contact with these residues. ILE 45 to ZnPPIX Ile 45 HD1 to gamma meso-proton of ZnPPIX ; 2 1 9 43 parsed_2k78 1 3 "1.38e6 2DFNOE" 14 39 14 53 parsed_2k78 1 4 "Ile 45 HD1 to 5-CH3 proton of ZnPPIX" 13 1 13 38 parsed_2k78 1 5 "1.48e6 2DFNOE" 19 40 19 54 parsed_2k78 1 6 ; ILE 118 to ZnPPIX Ile 118 HD1 to alpha meso-proton of ZnPPIX ; 17 1 18 44 parsed_2k78 1 7 "7.1e5 2DFNOE" 23 40 23 53 parsed_2k78 1 8 "Ile 118 HD1 to 2-alpha vinyl protons of ZnPPIX" 22 1 22 48 parsed_2k78 1 9 "2.52e6 2DFNOE" 27 40 27 54 parsed_2k78 1 10 "Ile 118 HD1 to 3-CH3 proton of ZnPPIX" 26 1 26 39 parsed_2k78 1 11 "6.45e5 2DFNOE" 32 40 32 54 parsed_2k78 1 12 ; VAL 116 to ZnPPIX Val 116 HG1# to alpha meso-proton of ZnPPIX ; 30 1 31 45 parsed_2k78 1 13 "2.63e6 2DFNOE" 36 40 36 54 parsed_2k78 1 14 "Val116 HG1# to 3-CH3 of ZnPPIX" 35 1 35 32 parsed_2k78 1 15 "6.96e5 2DFNOE" 40 40 40 54 parsed_2k78 1 16 "Val 116 HG2# to beta meso-proton of ZnPPIX" 39 1 39 44 parsed_2k78 1 17 "6.96e5 2DFNOE" 44 40 44 54 parsed_2k78 1 18 "Val 116 HG2# to 4-alpha vinyl of ZnPPIX" 43 1 43 41 parsed_2k78 1 19 "6.96e5 2DFNOE" 48 40 48 54 parsed_2k78 1 20 "Val 116 HG2# to 3-CH3 of ZnPPIX" 47 1 47 33 parsed_2k78 1 21 "2.56e6 2DFNOE" 58 38 58 52 parsed_2k78 1 22 ; Based on 3D NOESY and 3D FNOESY (Feb 22, 2007) Tyr 137 HA to 4-alpha vinyl of ZnPPIX assign (resid 137 and name HA) !6.96e5 2DFNOE (resid 148 and name HAC) 3.30 2.5 0.0 ALA 46 HB to beta meso-proton of ZnPPIX ; 52 1 57 41 parsed_2k78 1 23 "1.18e6 2DFNOE" 62 38 62 52 parsed_2k78 1 24 "ALA 46 HB to 4-alpha vinyl of ZnPPIX" 61 1 61 38 parsed_2k78 1 25 "3.56e6 2DFNOE" 66 38 66 52 parsed_2k78 1 26 "ALA 46 HB to 5-CH3 of ZnPPIX" 65 1 65 30 parsed_2k78 1 27 "6.96e5 2DFNOE" 74 40 74 54 parsed_2k78 1 28 ; Added 2/28/07 Based on 3DFNOE or 3DNOE. Some do not appear in the 3DFNOE, but in the 2DFNOE. H3 proton of ZnPPIX 9/5 fixed was not used b4 ; 70 1 73 27 parsed_2k78 1 29 "6.96e5 2DFNOE" 78 40 78 54 parsed_2k78 1 30 ; 9/5 fixed was not used b4 Ile 135 HG2 to beta meso proton of ZnPPIX ; 76 1 77 43 parsed_2k78 1 31 "6.96e5 2DFNOE" 83 40 83 54 parsed_2k78 1 32 ; 9/5 fixed was not used b4 Ile 135 HG2 to 5-CH3 proton of ZnPPIX ; 81 1 82 39 parsed_2k78 1 33 "6.96e5 2DFNOE" 87 40 87 54 parsed_2k78 1 34 "Ile 114 HG2 to 5-CH3 proton of ZnPPIX" 86 1 86 39 parsed_2k78 1 35 "6.96e5 2DFNOE" 91 40 91 54 parsed_2k78 1 36 "Ile 114 HD1 to beta meso proton of ZnPPIX" 90 1 90 43 parsed_2k78 1 37 "1.18e6 2DFNOE" 95 40 95 54 parsed_2k78 1 38 "Ile 114 HD1 to 4-beta vinyl of ZnPPIX" 94 1 94 39 parsed_2k78 1 39 "1.18e6 2DFNOE" 99 40 99 54 parsed_2k78 1 40 "Ile 114 HD1 to 4-alpha vinyl of ZnPPIX" 98 1 98 40 parsed_2k78 1 41 "6.96e5 2DFNOE" 104 38 104 52 parsed_2k78 1 42 "ARTIFICIAL RESTRAINT BETWEEN Y129OH AND Re" 103 1 103 44 parsed_2k78 1 43 "6.96e5 2DFNOE" 111 38 111 52 parsed_2k78 1 44 ; ADDED WITH PIPP July 11,2007 Tyr 133 HA to 5-CH3 proton of ZnPPIX ; 108 1 110 38 parsed_2k78 1 45 "6.96e5 2DFNOE" 115 38 115 52 parsed_2k78 1 46 "Ile 135 HA to 5-CH3 proton of ZnPPIX" 114 1 114 38 parsed_2k78 1 47 "6.96e5 2DFNOE" 120 37 120 51 parsed_2k78 1 48 ; Added July 19, 2007 Trp 74 HA to cis 2-beta proton of ZnPPIX ; 118 1 119 42 parsed_2k78 1 49 "6.96e5 2DFNOE" 124 37 124 51 parsed_2k78 1 50 "Trp 74 HA to trans 2-beta proton of ZnPPIX" 123 1 123 44 parsed_2k78 1 51 "6.96e5 2DFNOE" 130 39 130 53 parsed_2k78 1 52 ; Added based on ensemble and CNOE data 9/11/07 Ile 45 to 6-CH2alpha proton of ZnPPIX ; 128 1 129 39 parsed_2k78 1 53 "6.96e5 2DFNOE" 134 39 134 53 parsed_2k78 1 54 "Ile 45 to 6-CH2beta proton of ZnPPIX" 133 1 133 38 parsed_2k78 1 55 "6.96e5 2DFNOE" 144 39 144 53 parsed_2k78 1 56 ; Added 9/12/07 (commented out 9/14/07) N70 HB2 to 8-CH3 proton of ZnPPIX assign (resid 70 and name HB#) !6.96e5 2DFNOE (resid 148 and name HMA1) 5.50 3.8 0.0 Added 9/12/07 Ile75 HG to 3-CH3 proton of ZnPPIX ; 137 1 143 36 parsed_2k78 1 57 "6.96e5 2DFNOE" 149 39 149 53 parsed_2k78 1 58 ; Added 9/12/07 Ile75 HD to 4-beta vinyl proton of ZnPPIX ; 147 1 148 43 parsed_2k78 1 59 ; Added 9/12/07 Phe127 HD/HE to 2-beta vinyl proton of ZnPPIX assign (resid 127 and name HD1 || HE1) !6.96e5 2DFNOE (resid 148 and name HBB1) 3.80 3.3 0.0 ; 152 1 155 62 parsed_2k78 1 60 ; Added 9/12/07 Phe127 HD/HE to 1-CH3 proton of ZnPPIX assign (resid 127 and name HD1 || HE1) !6.96e5 2DFNOE (resid 148 and name HMB2) 5.50 3.8 0.0 ; 158 1 161 61 parsed_2k78 1 61 "6.96e5 2DFNOE" 166 40 166 54 parsed_2k78 1 62 ; Added 9/13/07 Val122 HG2 to 1-CH3 proton of ZnPPIX ; 164 1 165 38 parsed_2k78 1 stop_ save_
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