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 10,819,046 parsed constraints in 8033 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


212429 1273 14 8 832 25 43880 33 2 55 42 16118 2767 2 40 72 49 21 3 43 54622 5 13 3 538 32652 135 7907 51275

angle

11 9





















2




check completeness distance 7016























7016



check stereo assignment distance 7024























7024



check surplus distance 7038























7038



check violation dihedral angle 4542























4542



check violation distance 7032























7032



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

21507 1








8029 2715






10758






4

coordinate alignment tensor
3














3












coordinate ensemble
7482




1








15






1


7465

coordinate initial
33














31






2




coupling constant

258




35



20

19




1


9


174

dihedral angle

21054 439 2
201
6580 8


34 2
8




5327
8 1 75


8369

dihedral combo ambi
154




154






















dipolar coupling

2932 27

1
54


1 2 3
4




1010


33


1797

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 28993 1

1
19176

1









46






9768

distance general distance simple 2578 31

41 5 762 1
3 3 6







1266


15


445

distance hydrogen bond ambi 9230




6092












31






3107

distance hydrogen bond simple 6567 129 1
128 8 611 6

5 4







3223


43


2409

distance NOE ambi 2380 69
3 10
4

45









1153


12


1084

distance NOE simple 15708 332 10 4 286 8 2781 18 2 6 18 50
2





7635 5 5 1 159


4386

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
105




6












52


1


46

distance symmetry simple 10


























10

entry full
31753


















23850





7903

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

7963









7963

















other

4


















4








peak

329

1

9


13 2

3 70


43



17
129 4 38

planarity

124 7





















2


115

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

19199




7483












10


6


11700

small-angle x-ray scattering

11






















11




stereochemistry chirality
297 180

99
1
















5


12

stereochemistry prochirality
68


54 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

209 46

1
16




1






7

1 67
1
69


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

Contact the webmaster for help, if required. Thursday, November 27, 2014 7:19:18 PM CST (wattos1)