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 10,951,763 parsed constraints in 8191 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


216209 1311 14 8 855 25 44596 33 2 64 42 16435 2767 2 40 72 49 21 3 43 55569 5 13 3 548 33224 143 8060 52262

angle

11 9





















2




check completeness distance 7137























7137



check stereo assignment distance 7145























7145



check surplus distance 7159























7159



check violation dihedral angle 4630























4630



check violation distance 7153























7153



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

241










5
6 2
21

29


44
8
126

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

21827 1








8189 2715






10918






4

coordinate alignment tensor
3














3












coordinate ensemble
7635




1








15






1


7618

coordinate initial
33














31






2




coupling constant

261




35



20

19




1


9


177

dihedral angle

21452 449 2
206
6709 8


34 2
8




5427
8 1 75


8523

dihedral combo ambi
154




154






















dipolar coupling

2972 27

1
56


1 2 3
4




1024


33


1821

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 29397 1

1
19444

1









47






9903

distance general distance simple 2615 31

41 5 772 1
4 3 6







1284


15


453

distance hydrogen bond ambi 9377




6190












31






3156

distance hydrogen bond simple 6678 132 1
131 8 624 6

5 4







3277


43


2447

distance NOE ambi 2434 69
3 10
4

53









1176


12


1107

distance NOE simple 15949 344 10 4 291 8 2824 18 2 6 18 50
2





7748 5 5 1 162


4451

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
32367


















24312





8055

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8120









8120

















other

4


















4








peak

335

1

9


13 2

3 70


43



17
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

19681




7636












10


6


12029

small-angle x-ray scattering

11






















11




stereochemistry chirality
303 182

103
1
















5


12

stereochemistry prochirality
74


60 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

227 56

1
16




1






7

1 74
1
70


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

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