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 11,063,934 parsed constraints in 8277 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


218232 1407 14 8 855 25 44984 33 2 64 42 16607 2767 2 40 72 52 21 3 43 56074 5 13 3 550 33495 143 8144 52764

angle

11 9





















2




check completeness distance 7195























7195



check stereo assignment distance 7203























7203



check surplus distance 7217























7217



check violation dihedral angle 4669























4669



check violation distance 7211























7211



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

246










5
6 2
21

32


44
8
128

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

22001 1








8276 2715






11005






4

coordinate alignment tensor
3














3












coordinate ensemble
7723




1








18






1


7703

coordinate initial
33














31






2




coupling constant

261




35



20

19




1


9


177

dihedral angle

21636 472 2
206
6761 8


34 2
8




5469
8 1 75


8590

dihedral combo ambi
154




154






















dipolar coupling

2988 27

1
56


1 2 3
4




1030


33


1831

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 29623 1

1
19594

1









48






9978

distance general distance simple 2647 45

41 5 776 1
4 3 6







1293


15


458

distance hydrogen bond ambi 9473




6254












31






3188

distance hydrogen bond simple 6742 134 1
131 8 634 6

5 4







3308


43


2468

distance NOE ambi 2460 69
3 10
4

53









1189


12


1120

distance NOE simple 16090 367 10 4 291 8 2848 18 2 6 18 50
2





7807 5 5 1 162


4486

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
109




6












54


1


48

distance symmetry simple 10


























10

entry full
32705


















24566





8139

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8205









8205

















other

4


















4








peak

336

1

9


13 2

3 70


43



18
134 5 38

planarity

128 8





















2


118

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

19922




7720












10


6


12186

small-angle x-ray scattering

11






















11




stereochemistry chirality
320 199

103
1
















5


12

stereochemistry prochirality
74


60 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

245 73

1
16




1






7

1 75
1
70


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

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