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 12,765,925 parsed constraints in 9757 entries

Result table

Type Subtype Subsubtype Total AMBER DISCOVER DYANA/DIANA MR format n/a STAR unknown Wattos XEASY XML XPLOR/CNS
Total


254148 1776 903 52183 19624 2768 65154 806 38988 179 9582 61720

angle

11 9




2




check completeness distance 8351






8351



check stereo assignment distance 8360






8360



check surplus distance 8374






8374



check violation dihedral angle 5535






5535



check violation distance 8368






8368



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

266



5 41 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

25077 1

9814 2715 12543



4

coordinate alignment tensor
3











coordinate ensemble
9169 1
1


1


9143

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

25521 586 218 7994 34 2 6447 92


10121

dihedral combo ambi
153

153








dipolar coupling

3317 28 1 72 2 3 1143 43


2020

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 33854 1 1 22400

65



11386

distance general distance simple 2885 46 41 851 6
1410 16


501

distance hydrogen bond ambi 10957

7230

41



3686

distance hydrogen bond simple 7858 175 140 773 4
3844 47


2855

distance NOE ambi 2986 69 10 5

1446 12


1374

distance NOE simple 18522 487 302 3345 50
8941 199


5116

distance NOE build-up simple 9









9

distance NOE not seen ambi 4




2



2

distance NOE not seen simple 14




6



6

distance PRE
149

9

74 1


65

distance symmetry simple 10









10

entry full
38487




28914


9573

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9684


9684







other

4




4





peak

380

11 2
2 19
169 9 38

planarity

167 24




2


141

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

23885

9169

10 6


14700

small-angle x-ray scattering

11





11




stereochemistry chirality
371 242 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

465 105 1 19
1 8 251
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, November 16, 2018 12:08:38 AM CST (wattos1)