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 12,521,826 parsed constraints in 9525 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


248721 1722 14 8 882 25 51110 33 2 75 42 19159 2768 2 40 72 57 21 3 43 63773 5 13 3 782 38133 179 9356 60399

angle

11 9





















2




check completeness distance 8172























8172



check stereo assignment distance 8181























8181



check surplus distance 8195























8195



check violation dihedral angle 5396























5396



check violation distance 8189























8189



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

263










5
6 2
21

38


49
9
133

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

24611 1








9581 2715






12310






4

coordinate alignment tensor
3














3












coordinate ensemble
8939 1



1








23






1


8913

coordinate initial
33














31






2




coupling constant

272




36



20

19




1


10


186

dihedral angle

24910 571 2
213
7796 8


34 2
8




6292
8 1 92


9883

dihedral combo ambi
153




153






















dipolar coupling

3295 28

1
67


1 2 3
4




1135


43


2011

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 33271 1

1
22012

1









64






11192

distance general distance simple 2848 45

41 5 839 1
5 3 6







1392


16


495

distance hydrogen bond ambi 10727




7078












40






3609

distance hydrogen bond simple 7694 170 1
136 8 757 6

5 4







3765


46


2796

distance NOE ambi 2909 69
3 10
5

62









1410


12


1338

distance NOE simple 18175 469 10 4 297 8 3270 18 2 7 18 50
2





8781 5 5 1 193


5035

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
147




9












73


1


64

distance symmetry simple 10


























10

entry full
37577


















28230





9347

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

10










10
















nomenclature mapping

9452









9452

















other

4


















4








peak

378

1

11


13 2

3 70


43



19
169 9 38

planarity

152 18





















2


132

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

23277




8942












10


6


14319

small-angle x-ray scattering

11






















11




stereochemistry chirality
358 233

107
1
















5


12

stereochemistry prochirality
79


65 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

448 105

1
19




1






8

1 234
1
78


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

Contact the webmaster for help, if required. Friday, April 20, 2018 9:17:09 AM CDT (wattos1)