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 11,601,101 parsed constraints in 8674 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


228206 1454 14 8 875 25 47015 33 2 72 42 17446 2767 2 40 72 52 21 3 43 58612 5 13 3 629 34995 153 8528 55282

angle

11 9





















2




check completeness distance 7512























7512



check stereo assignment distance 7521























7521



check surplus distance 7535























7535



check violation dihedral angle 4898























4898



check violation distance 7529























7529



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

251










5
6 2
21

32


46
9
130

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

22889 1








8720 2715






11449






4

coordinate alignment tensor
3














3












coordinate ensemble
8105 1



1








18






1


8084

coordinate initial
33














31






2




coupling constant

267




36



20

19




1


10


181

dihedral angle

22680 485 2
211
7096 8


34 2
8




5738
8 1 89


8998

dihedral combo ambi
153




153






















dipolar coupling

3087 27

1
60


1 2 3
4




1063


42


1884

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 30823 1

1
20384

1









59






10377

distance general distance simple 2723 45

41 5 800 1
5 3 6







1330


16


471

distance hydrogen bond ambi 9913




6546












32






3335

distance hydrogen bond simple 7102 141 1
134 8 685 6

5 4







3484


44


2590

distance NOE ambi 2612 69
3 10
5

59









1262


12


1192

distance NOE simple 16777 380 10 4 295 8 3002 18 2 7 18 50
2





8131 5 5 1 187


4652

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
121




6












60


1


54

distance symmetry simple 10


























10

entry full
34251


















25729





8522

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8600









8600

















other

4


















4








peak

346

1

9


13 2

3 70


43



18
143 6 38

planarity

134 9





















2


123

protocol structure calculation
14










2




3








9

pseudocontact shift

14




10




1










3




relaxation

3


















2


1




sequence

21041




8101












10


6


12924

small-angle x-ray scattering

11






















11




stereochemistry chirality
330 205

107
1
















5


12

stereochemistry prochirality
78


64 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

279 79

1
16




1






8

1 100
1
72


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

Contact the webmaster for help, if required. Tuesday, May 24, 2016 4:48:02 AM CDT (wattos1)