NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type |
|
|
30522 |
1cqg   |
cing | 2-parsed | STAR | comment |
data_1cqg_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1cqg
_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_1cqg 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1cqg
_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 1cqg "Master copy" parsed_1cqg
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1cqg
_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 1cqg.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . XPLOR/CNS 3 distance NOE ambi 0 parsed_1cqg 1
1 1cqg.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_1cqg 1
1 1cqg.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . XPLOR/CNS 7 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . XPLOR/CNS 9 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . n/a 10 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . XPLOR/CNS 11 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . n/a 12 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . PIPP 13 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1cqg 1
1 1cqg.mr . . "MR format" 14 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1cqg 1
stop_
save_
save_MR_file_comment_2
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1cqg
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 2
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
A. NOE interproton distance restraints
The restraints are represented by square-well potentials with the upper (u)
and lower (l) limits given by u=i+k and l=i-j where the numbers are
entered in the order i,j,k. [Clore et al. (1986) EMBO J. 5, 2729-2735]
The atom notation follows standard PDB format. The # indicates a single
wild card, and the * a full wild card. e.g. For Leu, HD* representes all the
methyl protons; for a normal methylene beta proton, HB# represents the
two protons. In these cases, the distances are calculated as
sigma**-1/6 sums
Note that the hard sphere van der Waals repulsion term ensures that
the minimum lower limit for all distances is the sum of the relevant
hard sphere atom radii.
B. Torsion angle restraints
The torsion angle restraints are derived from coupling constant and NOE data
using the conformational grid search program STEREOSEARCH [Nilges, M.,
Clore, G.M. & Gronenborn, A.M. (1990) Biopolymers 29, 813-822].
They are represented by a square well potential
[Clore et al. (1986) EMBO J. 5, 2729-2735]. The upper and lower limits are
given by i+j and i-j respectively, where the numbers are entered in the order
x,i,j,m. x is the force constant and m the exponent used to compute the
torsion angle restraints target function.
C. Three-bond HN-HA coupling constant restraints.
The value of the coupling constant is given by the first number, and the
second number has no meaning.
D. Ca and Cb carbon chemical shift restraints: the Ca shift is given
by the first number and the Cb one by the second.
E 1H shift restraint: in cases of non-stereoassigned methylene or methyl
protons, the value given is the average of the 2 shifts.
F. 1H, 15N and 13C resonance assignments.
A. Interproton distance restraints
;
save_
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