NMR Restraints Grid

PDB id (or list)

What is the NMR Restraints Grid?

The NMR Restraints Grid contains the original NMR data as collected for over 2500 protein and nucleic acid structures with corresponding PDB entries. In addition to the original restraints, most of the distance, dihedral angle and RDC restraint data (>85%) were parsed, and those in over 500 entries were converted and filtered. The converted and filtered data sets constitute the DOCR and FRED databases respectively as described in these references.

For tips on using this interface and how to link to it, check the howto. A block is a section of data of similar type such as hydrogen bond distance restraints or RDCs.

BMRB id (or list)
Stage
Hide the grouped block counts for the software formats if there are less blocks than:

There are 12,139,326 parsed constraints in 9150 entries

Result table

Type Subtype Subsubtype Total AMBER AQUA ARIA DISCOVER DSPACE DYANA/DIANA EMBOSS GROMOS HADDOCK MARDIGRAS/CORMA MR format n/a NMRCOMPASS NMRPipe NMRView PDB PIPP shell SPARKY STAR SYBYL TINKER TRIPOS unknown Wattos XEASY XML XPLOR/CNS
Total


240059 1602 14 8 882 25 49423 33 2 74 42 18409 2768 2 40 72 53 21 3 43 61570 5 13 3 706 36803 175 8996 58272

angle

11 9





















2




check completeness distance 7890























7890



check stereo assignment distance 7899























7899



check surplus distance 7913























7913



check violation dihedral angle 5194























5194



check violation distance 7907























7907



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

262










5
6 2
21

37


49
9
133

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

23861 1








9206 2715






11935






4

coordinate alignment tensor
3














3












coordinate ensemble
8573 1



1








19






1


8551

coordinate initial
33














31






2




coupling constant

271




36



20

19




1


10


185

dihedral angle

24009 534 2
213
7512 8


34 2
8




6066
8 1 92


9529

dihedral combo ambi
153




153






















dipolar coupling

3206 27

1
64


1 2 3
4




1104


43


1957

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 32233 1

1
21320

1









64






10846

distance general distance simple 2803 45

41 5 824 1
5 3 6







1370


16


487

distance hydrogen bond ambi 10448




6896












37






3515

distance hydrogen bond simple 7482 160 1
136 8 736 6

5 4







3664


46


2716

distance NOE ambi 2780 69
3 10
5

61









1346


12


1274

distance NOE simple 17564 426 10 4 297 8 3151 18 2 7 18 50
2





8500 5 5 1 191


4869

distance NOE build-up simple 9


























9

distance NOE not seen ambi 4


















2






2

distance NOE not seen simple 14








2








6






6

distance PRE
131




7












65


1


58

distance symmetry simple 10


























10

entry full
36128


















27139





8989

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

10










10
















nomenclature mapping

9077









9077

















other

4


















4








peak

369

1

9


13 2

3 70


43



18
165 7 38

planarity

144 12





















2


130

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

22326




8576












10


6


13734

small-angle x-ray scattering

11






















11




stereochemistry chirality
346 221

107
1
















5


12

stereochemistry prochirality
79


65 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

358 94

1
18




1






8

1 161
1
73


Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Sunday, May 28, 2017 1:52:13 AM CDT (wattos1)