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 12,601,375 parsed constraints in 9612 entries

Result table

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


250733 1740 885 51514 19334 2768 64298 794 38455 179 9442 60865

angle

11 9




2




check completeness distance 8241






8241



check stereo assignment distance 8250






8250



check surplus distance 8264






8264



check violation dihedral angle 5442






5442



check violation distance 8258






8258



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

265



5 40 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

24787 1

9669 2715 12398



4

coordinate alignment tensor
3











coordinate ensemble
9027 1
1


1


9001

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

25131 576 214 7868 34 2 6351 92


9967

dihedral combo ambi
153

153








dipolar coupling

3307 28 1 68 2 3 1139 43


2018

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 33497 1 1 22162

65



11267

distance general distance simple 2858 45 41 842 6
1397 16


497

distance hydrogen bond ambi 10801

7126

41



3634

distance hydrogen bond simple 7749 172 136 764 4
3791 47


2815

distance NOE ambi 2928 69 10 5

1419 12


1347

distance NOE simple 18327 475 298 3307 50
8851 198


5068

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
147

9

73 1


64

distance symmetry simple 10









10

entry full
37922




28489


9433

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9539


9539







other

4




4





peak

379

11 2
1 19
169 9 38

planarity

159 22




2


135

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

23484

9028

10 6


14440

small-angle x-ray scattering

11





11




stereochemistry chirality
359 234 107 1


5


12

stereochemistry prochirality
80
66 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

454 105 1 19
1 8 240
1
78


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

Contact the webmaster for help, if required. Monday, July 23, 2018 4:58:20 AM CDT (wattos1)