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 10,900,711 parsed constraints in 8128 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


214720 1285 14 8 841 25 44310 33 2 58 42 16307 2767 2 40 72 49 21 3 43 55192 5 13 3 544 32996 140 7997 51908

angle

11 9





















2




check completeness distance 7090























7090



check stereo assignment distance 7098























7098



check surplus distance 7112























7112



check violation dihedral angle 4590























4590



check violation distance 7106























7106



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

238










5
6 2
21

29


44
5
126

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

21697 1








8124 2715






10853






4

coordinate alignment tensor
3














3












coordinate ensemble
7572




1








15






1


7555

coordinate initial
33














31






2




coupling constant

259




35



20

19




1


9


175

dihedral angle

21277 440 2
203
6653 8


34 2
8




5385
8 1 75


8458

dihedral combo ambi
154




154






















dipolar coupling

2954 27

1
54


1 2 3
4




1018


33


1811

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 29253 1

1
19348

1









47






9855

distance general distance simple 2604 31

41 5 769 1
3 3 6







1279


15


451

distance hydrogen bond ambi 9305




6142












31






3132

distance hydrogen bond simple 6626 130 1
129 8 620 6

5 4







3252


43


2428

distance NOE ambi 2413 69
3 10
4

48









1168


12


1099

distance NOE simple 15864 333 10 4 288 8 2810 18 2 6 18 50
2





7711 5 5 1 162


4431

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
32115


















24123





7992

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8057









8057

















other

4


















4








peak

335

1

9


13 2

3 70


43



17
134 5 38

planarity

126 8





















2


116

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

19527




7573












10


6


11938

small-angle x-ray scattering

11






















11




stereochemistry chirality
298 180

100
1
















5


12

stereochemistry prochirality
71


57 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

221 54

1
16




1






7

1 70
1
70


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

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