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 13,045,309 parsed constraints in 10021 entries

Result table

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


260246 1836 903 53396 20152 2768 66697 848 39914 181 9842 63243

angle

11 9




2




check completeness distance 8548






8548



check stereo assignment distance 8557






8557



check surplus distance 8571






8571



check violation dihedral angle 5673






5673



check violation distance 8565






8565



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

270



5 43 49
11
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

25605 1

10078 2715 12807



4

coordinate alignment tensor
3











coordinate ensemble
9432 4
1


1


9403

coordinate initial
33





2




coupling constant

275

36 20
1 10


189

dihedral angle

26110 600 218 8191 34 2 6594 95


10349

dihedral combo ambi
153

153








dipolar coupling

3366 28 1 75 2 3 1161 43


2048

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 34530 1 1 22850

66



11611

distance general distance simple 2902 47 41 857 6
1418 16


503

distance hydrogen bond ambi 11222

7404

43



3775

distance hydrogen bond simple 8052 185 140 804 4
3935 48


2916

distance NOE ambi 3089 69 10 5

1496 14


1424

distance NOE simple 18900 508 302 3430 50
9115 206


5207

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
153

10

76 1


66

distance symmetry simple 10









10

entry full
39531




29698


9833

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9948


9948







other

4




4





peak

380

11 2
2 19
169 9 38

planarity

174 26




2


146

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

24628

9434

10 6


15178

small-angle x-ray scattering

11





11




stereochemistry chirality
379 250 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

498 106 1 20
1 8 280
1
80


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

Contact the webmaster for help, if required. Saturday, July 20, 2019 10:48:45 PM GMT (wattos1)