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 13,174,121 parsed constraints in 10152 entries

Result table

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


263340 1850 904 54007 20414 2768 67488 864 40417 181 9972 64005

angle

11 9




2




check completeness distance 8655






8655



check stereo assignment distance 8663






8663



check surplus distance 8678






8678



check violation dihedral angle 5749






5749



check violation distance 8672






8672



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

272



5 43 49
11
135

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

25865 1

10209 2715 12936



4

coordinate alignment tensor
3











coordinate ensemble
9564 4
1


1


9533

coordinate initial
34





2




coupling constant

276

36 20
1 10


190

dihedral angle

26457 604 218 8297 34 2 6682 95


10498

dihedral combo ambi
153

153








dipolar coupling

3387 28 1 77 2 3 1169 43


2059

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 34895 1 1 23092

68



11732

distance general distance simple 2917 47 41 860 6
1425 16


508

distance hydrogen bond ambi 11333

7478

43



3812

distance hydrogen bond simple 8130 185 140 813 4
3974 48


2946

distance NOE ambi 3149 69 10 5

1525 14


1454

distance NOE simple 19102 514 303 3470 50
9212 206


5265

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

12

76 1


64

distance symmetry simple 10









10

entry full
40051




30088


9963

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

10079


10079







other

6




6





peak

381

11 2
2 20
169 9 38

planarity

179 27




2


150

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

24944

9567

10 6


15361

small-angle x-ray scattering

11





11




stereochemistry chirality
382 253 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

516 106 1 20
1 8 295
1
83


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

Contact the webmaster for help, if required. Sunday, November 17, 2019 10:35:38 PM GMT (wattos1)