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 13,235,520 parsed constraints in 10209 entries

Result table

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


264709 1868 904 54283 20528 2768 67835 868 40621 185 10030 64346

angle

11 9




2




check completeness distance 8699






8699



check stereo assignment distance 8707






8707



check surplus distance 8722






8722



check violation dihedral angle 5777






5777



check violation distance 8716






8716



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

274



5 43 49
13
135

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

25979 1

10266 2715 12993



4

coordinate alignment tensor
3











coordinate ensemble
9622 4
1


1


9591

coordinate initial
36





2




coupling constant

276

36 20
1 10


190

dihedral angle

26574 609 218 8329 34 2 6710 95


10550

dihedral combo ambi
153

153








dipolar coupling

3393 28 1 77 2 3 1171 43


2063

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 35057 1 1 23200

68



11786

distance general distance simple 2935 47 41 864 6
1434 16


513

distance hydrogen bond ambi 11405

7526

43



3836

distance hydrogen bond simple 8184 189 140 820 4
3999 48


2964

distance NOE ambi 3182 69 10 5

1541 14


1470

distance NOE simple 19181 519 303 3490 50
9249 206


5282

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
40282




30261


10021

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

10136


10136







other

6




6





peak

383

11 2
2 20
171 9 38

planarity

184 27




2


155

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

25088

9624

10 6


15448

small-angle x-ray scattering

11





11




stereochemistry chirality
386 257 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

521 106 1 20
1 8 299
1
84


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

Contact the webmaster for help, if required. Friday, January 24, 2020 8:18:32 PM GMT (wattos1)