NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
38032 | 1qpu | 4759 | cing | 2-parsed | STAR | entry | full | 41 |
data_1qpu_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1qpu _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_1qpu 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1qpu _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 1qpu "Master copy" parsed_1qpu stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1qpu _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 1qpu.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1qpu 1 1 1qpu.mr . . DYANA/DIANA 2 distance NOE simple 5 parsed_1qpu 1 1 1qpu.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1qpu 1 1 1qpu.mr . . unknown 4 "stereospecific assignment" "Not applicable" "Not applicable" 0 parsed_1qpu 1 1 1qpu.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1qpu 1 1 1qpu.mr . . unknown 6 "pseudocontact shift" "Not applicable" "Not applicable" 0 parsed_1qpu 1 1 1qpu.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1qpu 1 1 1qpu.mr . . unknown 8 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1qpu 1 1 1qpu.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1qpu 1 1 1qpu.mr . . DYANA/DIANA 10 distance "hydrogen bond" simple 36 parsed_1qpu 1 1 1qpu.mr . . "MR format" 11 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1qpu 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1qpu _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 ELECTRON TRANSPORT 30-MAY-99 1QPU *TITLE SOLUTION STRUCTURE OF OXIDIZED ESCHERICHIA COLI CYTOCHROME *TITLE 2 B562 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CYTOCHROME B562; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; *SOURCE 3 ORGANISM_COMMON: BACTERIA; *SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 5 EXPRESSION_SYSTEM_COMMON: BACTERIA *KEYWDS FOUR HELIX BUNDLE, HEMOPROTEIN *EXPDTA NMR *AUTHOR F.ARNESANO, L.BANCI, I.BERTINI, J.FARAONE-MENNELLA, *AUTHOR 2 A.ROSATO, P.D.BARKER, A.R.FERSHT *REVDAT 1 02-JUN-99 1QPU 0 1D NOE constraints ; save_ save_DYANA/DIANA_distance_constraints_2 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_1qpu _Distance_constraint_list.ID 1 _Distance_constraint_list.Constraint_type NOE _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 2 _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_1qpu 1 2 1 . . . parsed_1qpu 1 3 1 . . . parsed_1qpu 1 4 1 . . . parsed_1qpu 1 5 1 . . . parsed_1qpu 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 . . . . . . . . . 7 MET HG2 parsed_1qpu 1 1 1 2 . . . . . . . . . 7 MET HN parsed_1qpu 1 2 1 1 . . . . . . . . . 7 MET HG2 parsed_1qpu 1 2 1 2 . . . . . . . . . 6 ASN HN parsed_1qpu 1 3 1 1 . . . . . . . . . 7 MET HG2 parsed_1qpu 1 3 1 2 . . . . . . . . . 3 LEU HG parsed_1qpu 1 4 1 1 . . . . . . . . . 7 MET HG2 parsed_1qpu 1 4 1 2 . . . . . . . . . 40 ALA QB parsed_1qpu 1 5 1 1 . . . . . . . . . 102 HIS HE1 parsed_1qpu 1 5 1 2 . . . . . . . . . 137 LHEM QM8 parsed_1qpu 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 . . . . . . . 5.00 parsed_1qpu 1 2 1 . . . . . . . 5.00 parsed_1qpu 1 3 1 . . . . . . . 5.00 parsed_1qpu 1 4 1 . . . . . . . 5.00 parsed_1qpu 1 5 1 . . . . . . . 5.00 parsed_1qpu 1 stop_ save_ save_MR_file_comment_3 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1qpu _Org_constr_file_comment.ID 2 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 3 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment ; Stereospecific assignment for diastereotopic pairs of methylene protons or isopropil methyl groups ; save_ save_MR_file_comment_5 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1qpu _Org_constr_file_comment.ID 3 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 5 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment ; Pseudocontact shift constraints used for PSEUDYANA/PSEUDOREM calculations. The columns have the following meanings: 1. Residue number 2. Proton name 3. Pseudocontact shift (ppm) 4. A value of 2 means that the pseudocontact shifts of that proton and of the following one are averaged; a value of 3 means that the pseudocontact shifts of that proton and of the following two are averaged. 5. Tolerance (ppm) ; save_ save_MR_file_comment_7 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1qpu _Org_constr_file_comment.ID 4 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 7 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment ; Torsion angle constraints The columns have the following meanings: 1. Residue number 2. Residue name 3. Minimum value of the allowed range 4. Maximum value of the allowed range ; save_ save_MR_file_comment_9 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1qpu _Org_constr_file_comment.ID 5 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 9 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment ; Hydrogen Bond derived lower and upper distance constraints (?) ; save_ save_DYANA/DIANA_distance_constraints_10 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_1qpu _Distance_constraint_list.ID 2 _Distance_constraint_list.Constraint_type "hydrogen bond" _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 10 _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_1qpu 2 2 1 . . . parsed_1qpu 2 3 1 . . . parsed_1qpu 2 4 1 . . . parsed_1qpu 2 5 1 . . . parsed_1qpu 2 6 1 . . . parsed_1qpu 2 7 1 . . . parsed_1qpu 2 8 1 . . . parsed_1qpu 2 9 1 . . . parsed_1qpu 2 10 1 . . . parsed_1qpu 2 11 1 . . . parsed_1qpu 2 12 1 . . . parsed_1qpu 2 13 1 . . . parsed_1qpu 2 14 1 . . . parsed_1qpu 2 15 1 . . . parsed_1qpu 2 16 1 . . . parsed_1qpu 2 17 1 . . . parsed_1qpu 2 18 1 . . . parsed_1qpu 2 19 1 . . . parsed_1qpu 2 20 1 . . . parsed_1qpu 2 21 1 . . . parsed_1qpu 2 22 1 . . . parsed_1qpu 2 23 1 . . . parsed_1qpu 2 24 1 . . . parsed_1qpu 2 25 1 . . . parsed_1qpu 2 26 1 . . . parsed_1qpu 2 27 1 . . . parsed_1qpu 2 28 1 . . . parsed_1qpu 2 29 1 . . . parsed_1qpu 2 30 1 . . . parsed_1qpu 2 31 1 . . . parsed_1qpu 2 32 1 . . . parsed_1qpu 2 33 1 . . . parsed_1qpu 2 34 1 . . . parsed_1qpu 2 35 1 . . . parsed_1qpu 2 36 1 . . . parsed_1qpu 2 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 . . . . . . . . . 8 GLU- O parsed_1qpu 2 1 1 2 . . . . . . . . . 12 ASP- N parsed_1qpu 2 2 1 1 . . . . . . . . . 8 GLU- O parsed_1qpu 2 2 1 2 . . . . . . . . . 12 ASP- HN parsed_1qpu 2 3 1 1 . . . . . . . . . 9 THR O parsed_1qpu 2 3 1 2 . . . . . . . . . 13 ASN N parsed_1qpu 2 4 1 1 . . . . . . . . . 9 THR O parsed_1qpu 2 4 1 2 . . . . . . . . . 13 ASN HN parsed_1qpu 2 5 1 1 . . . . . . . . . 11 ASN O parsed_1qpu 2 5 1 2 . . . . . . . . . 15 LYS+ N parsed_1qpu 2 6 1 1 . . . . . . . . . 11 ASN O parsed_1qpu 2 6 1 2 . . . . . . . . . 15 LYS+ HN parsed_1qpu 2 7 1 1 . . . . . . . . . 12 ASP- O parsed_1qpu 2 7 1 2 . . . . . . . . . 16 VAL N parsed_1qpu 2 8 1 1 . . . . . . . . . 12 ASP- O parsed_1qpu 2 8 1 2 . . . . . . . . . 16 VAL HN parsed_1qpu 2 9 1 1 . . . . . . . . . 16 VAL O parsed_1qpu 2 9 1 2 . . . . . . . . . 20 ALA N parsed_1qpu 2 10 1 1 . . . . . . . . . 16 VAL O parsed_1qpu 2 10 1 2 . . . . . . . . . 20 ALA HN parsed_1qpu 2 11 1 1 . . . . . . . . . 22 ASN O parsed_1qpu 2 11 1 2 . . . . . . . . . 26 VAL N parsed_1qpu 2 12 1 1 . . . . . . . . . 22 ASN O parsed_1qpu 2 12 1 2 . . . . . . . . . 26 VAL HN parsed_1qpu 2 13 1 1 . . . . . . . . . 23 ALA O parsed_1qpu 2 13 1 2 . . . . . . . . . 27 LYS+ N parsed_1qpu 2 14 1 1 . . . . . . . . . 23 ALA O parsed_1qpu 2 14 1 2 . . . . . . . . . 27 LYS+ HN parsed_1qpu 2 15 1 1 . . . . . . . . . 25 GLN O parsed_1qpu 2 15 1 2 . . . . . . . . . 29 ALA N parsed_1qpu 2 16 1 1 . . . . . . . . . 25 GLN O parsed_1qpu 2 16 1 2 . . . . . . . . . 29 ALA HN parsed_1qpu 2 17 1 1 . . . . . . . . . 26 VAL O parsed_1qpu 2 17 1 2 . . . . . . . . . 30 LEU N parsed_1qpu 2 18 1 1 . . . . . . . . . 26 VAL O parsed_1qpu 2 18 1 2 . . . . . . . . . 30 LEU HN parsed_1qpu 2 19 1 1 . . . . . . . . . 27 LYS+ O parsed_1qpu 2 19 1 2 . . . . . . . . . 31 THR N parsed_1qpu 2 20 1 1 . . . . . . . . . 27 LYS+ O parsed_1qpu 2 20 1 2 . . . . . . . . . 31 THR HN parsed_1qpu 2 21 1 1 . . . . . . . . . 32 LYS+ O parsed_1qpu 2 21 1 2 . . . . . . . . . 36 ALA N parsed_1qpu 2 22 1 1 . . . . . . . . . 32 LYS+ O parsed_1qpu 2 22 1 2 . . . . . . . . . 36 ALA HN parsed_1qpu 2 23 1 1 . . . . . . . . . 33 MET O parsed_1qpu 2 23 1 2 . . . . . . . . . 37 ALA N parsed_1qpu 2 24 1 1 . . . . . . . . . 33 MET O parsed_1qpu 2 24 1 2 . . . . . . . . . 37 ALA HN parsed_1qpu 2 25 1 1 . . . . . . . . . 36 ALA O parsed_1qpu 2 25 1 2 . . . . . . . . . 40 ALA N parsed_1qpu 2 26 1 1 . . . . . . . . . 36 ALA O parsed_1qpu 2 26 1 2 . . . . . . . . . 40 ALA HN parsed_1qpu 2 27 1 1 . . . . . . . . . 39 ASP- O parsed_1qpu 2 27 1 2 . . . . . . . . . 42 LYS+ N parsed_1qpu 2 28 1 1 . . . . . . . . . 39 ASP- O parsed_1qpu 2 28 1 2 . . . . . . . . . 42 LYS+ HN parsed_1qpu 2 29 1 1 . . . . . . . . . 68 LEU O parsed_1qpu 2 29 1 2 . . . . . . . . . 72 ILE N parsed_1qpu 2 30 1 1 . . . . . . . . . 68 LEU O parsed_1qpu 2 30 1 2 . . . . . . . . . 72 ILE HN parsed_1qpu 2 31 1 1 . . . . . . . . . 86 GLU- O parsed_1qpu 2 31 1 2 . . . . . . . . . 89 ALA N parsed_1qpu 2 32 1 1 . . . . . . . . . 86 GLU- O parsed_1qpu 2 32 1 2 . . . . . . . . . 89 ALA HN parsed_1qpu 2 33 1 1 . . . . . . . . . 91 ALA O parsed_1qpu 2 33 1 2 . . . . . . . . . 94 LEU N parsed_1qpu 2 34 1 1 . . . . . . . . . 91 ALA O parsed_1qpu 2 34 1 2 . . . . . . . . . 94 LEU HN parsed_1qpu 2 35 1 1 . . . . . . . . . 92 GLU- O parsed_1qpu 2 35 1 2 . . . . . . . . . 95 LYS+ N parsed_1qpu 2 36 1 1 . . . . . . . . . 92 GLU- O parsed_1qpu 2 36 1 2 . . . . . . . . . 95 LYS+ HN parsed_1qpu 2 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 parsed_1qpu 2 2 1 . . . . . . . 1.8 parsed_1qpu 2 3 1 . . . . . . . 2.7 parsed_1qpu 2 4 1 . . . . . . . 1.8 parsed_1qpu 2 5 1 . . . . . . . 2.7 parsed_1qpu 2 6 1 . . . . . . . 1.8 parsed_1qpu 2 7 1 . . . . . . . 2.7 parsed_1qpu 2 8 1 . . . . . . . 1.8 parsed_1qpu 2 9 1 . . . . . . . 2.7 parsed_1qpu 2 10 1 . . . . . . . 1.8 parsed_1qpu 2 11 1 . . . . . . . 2.7 parsed_1qpu 2 12 1 . . . . . . . 1.8 parsed_1qpu 2 13 1 . . . . . . . 2.7 parsed_1qpu 2 14 1 . . . . . . . 1.8 parsed_1qpu 2 15 1 . . . . . . . 2.7 parsed_1qpu 2 16 1 . . . . . . . 1.8 parsed_1qpu 2 17 1 . . . . . . . 2.7 parsed_1qpu 2 18 1 . . . . . . . 1.8 parsed_1qpu 2 19 1 . . . . . . . 2.7 parsed_1qpu 2 20 1 . . . . . . . 1.8 parsed_1qpu 2 21 1 . . . . . . . 2.7 parsed_1qpu 2 22 1 . . . . . . . 1.8 parsed_1qpu 2 23 1 . . . . . . . 2.7 parsed_1qpu 2 24 1 . . . . . . . 1.8 parsed_1qpu 2 25 1 . . . . . . . 2.7 parsed_1qpu 2 26 1 . . . . . . . 1.8 parsed_1qpu 2 27 1 . . . . . . . 2.7 parsed_1qpu 2 28 1 . . . . . . . 1.8 parsed_1qpu 2 29 1 . . . . . . . 2.7 parsed_1qpu 2 30 1 . . . . . . . 1.8 parsed_1qpu 2 31 1 . . . . . . . 2.7 parsed_1qpu 2 32 1 . . . . . . . 1.8 parsed_1qpu 2 33 1 . . . . . . . 2.7 parsed_1qpu 2 34 1 . . . . . . . 1.8 parsed_1qpu 2 35 1 . . . . . . . 2.7 parsed_1qpu 2 36 1 . . . . . . . 1.8 parsed_1qpu 2 stop_ save_
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