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 13,122,265 parsed constraints in 10102 entries

Result table

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


262205 1847 904 53777 20314 2768 67197 862 40227 181 9922 63738

angle

11 9




2




check completeness distance 8611






8611



check stereo assignment distance 8620






8620



check surplus distance 8634






8634



check violation dihedral angle 5734






5734



check violation distance 8628






8628



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

25767 1

10159 2715 12888



4

coordinate alignment tensor
3











coordinate ensemble
9514 4
1


1


9483

coordinate initial
33





2




coupling constant

275

36 20
1 10


189

dihedral angle

26381 603 218 8275 34 2 6662 95


10465

dihedral combo ambi
153

153








dipolar coupling

3378 28 1 75 2 3 1165 43


2056

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 34749 1 1 22996

66



11684

distance general distance simple 2908 47 41 857 6
1421 16


506

distance hydrogen bond ambi 11294

7452

43



3799

distance hydrogen bond simple 8102 185 140 808 4
3960 48


2937

distance NOE ambi 3135 69 10 5

1519 14


1447

distance NOE simple 19016 513 303 3446 50
9170 205


5247

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
39852




29939


9913

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

10029


10029







other

4




4





peak

380

11 2
2 19
169 9 38

planarity

175 26




2


147

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

24814

9517

10 6


15281

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

514 106 1 20
1 8 295
1
81


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

Contact the webmaster for help, if required. Tuesday, September 24, 2019 9:38:17 AM GMT (wattos1)