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 10,431,049 parsed constraints in 7734 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


205131 1177 14 8 824 25 42343 33 2 54 42 15518 2766 2 40 72 49 21 3 43 52741 5 13 3 510 31618 128 7628 49449

angle

11 9





















2




check completeness distance 6798























6798



check stereo assignment distance 6806























6806



check surplus distance 6820























6820



check violation dihedral angle 4380























4380



check violation distance 6814























6814



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

233










5
6 2
21

27


42
4
126

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

20893 1








7722 2715






10451






4

coordinate alignment tensor
3














3












coordinate ensemble
7201




1








15






1


7184

coordinate initial
33














31






2




coupling constant

254




35



20

19




1


9


170

dihedral angle

20309 419 2
199
6351 8


34 2
8




5133
8 1 73


8071

dihedral combo ambi
154




154






















dipolar coupling

2851 27

1
47


1 2 3
4




982


31


1753

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 28079 1

1
18574

1









39






9463

distance general distance simple 2480 25

41 5 735 1
3 3 6







1221


14


426

distance hydrogen bond ambi 8867




5850












31






2986

distance hydrogen bond simple 6290 119 1
126 8 571 6

5 4







3088


42


2320

distance NOE ambi 2294 69
3 10
4

44









1110


12


1042

distance NOE simple 15161 307 10 4 284 8 2672 18 2 6 18 50
2





7375 5 5 1 151


4243

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
99




6












49


1


43

distance symmetry simple 10


























10

entry full
30617


















22993





7624

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

8










8
















nomenclature mapping

7670









7670

















other

4


















4








peak

322

1

9


13 2

3 70


43



16
123 4 38

planarity

121 5





















2


114

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

18445




7203












10


6


11226

small-angle x-ray scattering

11






















11




stereochemistry chirality
279 164

99
1
















4


11

stereochemistry prochirality
63


52 4




1











5


1

stereospecific assignment

15




4



1











10




unknown

183 29

1
16




1






7

1 59
1
68


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

Contact the webmaster for help, if required. Thursday, April 24, 2014 2:23:29 PM CDT (wattos1)