NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565228 |
2lwl   |
18634 | cing | 2-parsed | STAR | distance | NOE | ambi |
data_2lwl_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lwl
_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_2lwl 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lwl
_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 2lwl "Master copy" parsed_2lwl
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lwl
_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 2lwl.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lwl 1
1 2lwl.mr . . DYANA/DIANA 2 distance NOE simple 312 parsed_2lwl 1
1 2lwl.mr . . DYANA/DIANA 3 distance NOE ambi 0 parsed_2lwl 1
1 2lwl.mr . . DYANA/DIANA 4 distance NOE simple 0 parsed_2lwl 1
1 2lwl.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2lwl 1
1 2lwl.mr . . XPLOR/CNS 6 distance "hydrogen bond" simple 0 parsed_2lwl 1
1 2lwl.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lwl 1
stop_
save_
save_DYANA/DIANA_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2lwl
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
_Distance_constraint_list.Details "Generated by Wattos"
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 "List of ambiguous distance restraints." 1 1 1 40 parsed_2lwl 1
2 "Created by Aria 2.0a, Thu May 2 17:34:59 2013" 3 1 3 48 parsed_2lwl 1
3 Author: 5 1 5 11 parsed_2lwl 1
4 "Date: Fri Apr 19 19:13:31 2013" 6 1 6 35 parsed_2lwl 1
5 "Project: hbd6 new" 7 1 7 19 parsed_2lwl 1
6 "Run: 17" 8 1 8 13 parsed_2lwl 1
7 "Path: /home/vpaula/Documentos/defensins/hbd6/calculo/run17" 9 1 9 63 parsed_2lwl 1
8 "Restraints used during calculation: 23" 11 1 11 40 parsed_2lwl 1
9 "Violated: 1" 12 1 12 13 parsed_2lwl 1
10 Abbreviations: 15 1 15 16 parsed_2lwl 1
11 "ref_spec: Spectrum name" 17 1 17 25 parsed_2lwl 1
12 "ref_no: Reference peak number (as in spectrum)" 18 1 18 50 parsed_2lwl 1
13 "id: Internal ARIA restraint-id (unique over all spectra)" 19 1 19 64 parsed_2lwl 1
14 "active: yes(no): restraint has (not) been used in the calculation. A restraint is inactive" 20 1 20 94 parsed_2lwl 1
15 "either if it was violated in the last iteration or if it has been merged with" 21 1 21 89 parsed_2lwl 1
16 "another restraint." 22 1 22 30 parsed_2lwl 1
17 "d: Restaint distance [A], after calibration." 24 1 24 53 parsed_2lwl 1
18 "upper: Upper bound [A]" 25 1 25 27 parsed_2lwl 1
19 "lower: Lower bound [A]" 26 1 26 27 parsed_2lwl 1
20 "Statistical quantities which have been calculated with respect to the structures of" 28 1 28 85 parsed_2lwl 1
21 "this iteration:" 29 1 29 17 parsed_2lwl 1
22 "d_avg: Average distance [A] found in structure ensemble." 31 1 31 61 parsed_2lwl 1
23 "l_viol: Average lower-bound violation [A]." 32 1 32 46 parsed_2lwl 1
24 "u_viol: Average upper-bound violation [A]." 33 1 33 46 parsed_2lwl 1
25 "%_viol: Percentage of structures in which a restraint was violated." 34 1 34 71 parsed_2lwl 1
26 "viol: 'yes' if the restraint has been violated. 'no' otherwise. Violated restraints" 35 1 35 89 parsed_2lwl 1
27 "will not be used in the subsequent iteration." 36 1 36 57 parsed_2lwl 1
28 "a_type: Assignment type. Valid types are:" 38 1 38 45 parsed_2lwl 1
29 "M (manual): Restraint stems from existing (complete) cross-peak assignment." 39 1 39 95 parsed_2lwl 1
30 "S (semi-automatic): Reference cross-peak is only partially assigned. ARIA has" 40 1 40 89 parsed_2lwl 1
31 "completed the assignment." 41 1 41 57 parsed_2lwl 1
32 "A (automatic): Reference cross-peak has not been assigned. ARIA has generated" 42 1 42 94 parsed_2lwl 1
33 "a list of probable assignments." 43 1 43 63 parsed_2lwl 1
34 "n_c: The number of contributions. (see noe_restraints.assignments for" 45 1 45 76 parsed_2lwl 1
35 "explicit list of contributions)." 46 1 46 44 parsed_2lwl 1
36 "Statistical quantities are calculated with respect to a 'filtered' ensemble of structures" 48 1 48 91 parsed_2lwl 1
37 "(e.g. n lowest energy structures etc.) See section in project-xml file." 49 1 49 85 parsed_2lwl 1
38 "ref_spec ref_no id active d lower upper d_avg l_viol u_viol %_viol viol a_type n_c" 51 1 51 103 parsed_2lwl 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1
;
NOESY13C 39 38 yes 2.44 1.69 3.18 2.54 0.00 0.00 0.0 no M 2
NOESY13C 40 39 yes 2.51 1.72 3.30 2.01 0.00 0.00 0.0 no M 3
NOESY13C 72 71 yes 2.73 1.80 3.67 3.44 0.00 0.04 0.0 no M 2
NOESY13C 118 117 yes 2.71 1.79 3.63 2.67 0.00 0.02 0.0 no M 2
NOESY13C 123 122 yes 2.77 1.81 3.72 2.59 0.00 0.00 0.0 no M 2
NOESY13C 139 138 yes 2.42 1.69 3.16 2.01 0.00 0.00 0.0 no M 3
NOESY13C 144 143 yes 2.17 1.58 2.76 2.17 0.00 0.00 0.0 no M 2
NOESY13C 196 192 yes 2.63 1.77 3.50 1.97 0.00 0.00 0.0 no M 2
NOESY13C 212 208 yes 2.85 1.84 3.87 3.72 0.00 0.00 0.0 no M 2
NOESY13C 238 234 yes 1.99 1.50 2.49 2.33 0.00 0.05 0.0 no S 2
NOESY13C 248 244 yes 2.73 1.80 3.66 2.78 0.00 0.00 0.0 no M 2
NOESY13C 299 295 yes 2.17 1.58 2.77 2.36 0.00 0.00 0.0 no M 2
NOESY13C 330 326 yes 2.76 1.81 3.71 3.45 0.00 0.00 0.0 no M 2
NOESY13C 439 435 yes 2.71 1.79 3.63 2.78 0.00 0.00 0.0 no M 2
NOESY13C 495 488 yes 2.26 1.62 2.90 2.20 0.00 0.00 0.0 no M 2
NOESY13C 499 492 yes 3.19 1.92 4.47 3.73 0.00 0.00 0.0 no M 2
NOESY15N 26 529 yes 3.26 1.93 4.58 3.31 0.00 0.00 0.0 no M 2
NOESY15N 102 605 yes 2.35 1.66 3.03 2.47 0.00 0.00 0.0 no M 2
NOESY15N 125 628 yes 3.06 1.89 4.22 3.99 0.00 0.00 0.0 no M 2
NOESY15N 155 658 yes 2.91 1.85 3.98 3.39 0.00 0.00 0.0 no M 2
NOESY15N 190 693 yes 2.60 1.75 3.44 3.54 0.00 0.10 71.4 yes M 2
NOESY15N 218 721 yes 2.58 1.75 3.41 3.34 0.00 0.00 0.0 no M 2
NOESY15N 220 723 yes 3.01 1.88 4.15 3.33 0.00 0.00 0.0 no M 2
NOESY13C 90 89 no 2.46 1.70 3.22 5.63 0.00 2.42 100.0 yes M 2
NOESY13C 346 342 no 2.80 1.82 3.78 4.91 0.00 1.13 100.0 yes M 2
NOESY13C 427 423 no 2.79 1.82 3.76 7.15 0.00 3.40 100.0 yes M 3
NOESY13C 479 473 no 2.75 1.80 3.69 4.14 0.00 0.45 100.0 yes M 2
NOESY13C 505 498 no 2.94 1.86 4.02 4.40 0.00 0.38 100.0 yes M 2
NOESY15N 187 690 no 2.82 1.82 3.81 5.54 0.00 1.74 100.0 yes S 2
;
54 3 84 103 parsed_2lwl 1
stop_
save_
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