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 12,829,285 parsed constraints in 9820 entries

Result table

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


255751 1779 903 52526 19750 2768 65535 812 39238 179 9646 62149

angle

11 9




2




check completeness distance 8405






8405



check stereo assignment distance 8414






8414



check surplus distance 8428






8428



check violation dihedral angle 5569






5569



check violation distance 8422






8422



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

25203 1

9877 2715 12606



4

coordinate alignment tensor
3











coordinate ensemble
9233 1
1


1


9207

coordinate initial
33





2




coupling constant

273

36 20
1 10


187

dihedral angle

25660 587 218 8042 34 2 6481 94


10175

dihedral combo ambi
153

153








dipolar coupling

3322 28 1 72 2 3 1145 43


2023

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 34049 1 1 22530

65



11451

distance general distance simple 2893 46 41 856 6
1414 16


500

distance hydrogen bond ambi 11041

7286

41



3714

distance hydrogen bond simple 7917 176 140 784 4
3873 47


2873

distance NOE ambi 3009 69 10 5

1457 12


1385

distance NOE simple 18618 488 302 3373 50
8988 200


5135

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
38742




29105


9637

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9747


9747







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

24117

9234

10 6


14867

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

468 105 1 19
1 8 254
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, January 18, 2019 4:49:37 PM GMT (wattos1)