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 13,378,936 parsed constraints in 10328 entries

Result table

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


267544 1905 904 54785 20768 2768 68543 874 41003 185 10149 65182

angle

11 9




2




check completeness distance 8780






8780



check stereo assignment distance 8788






8788



check surplus distance 8803






8803



check violation dihedral angle 5835






5835



check violation distance 8797






8797



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

276



5 45 49
13
135

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

26221 1

10387 2715 13114



4

coordinate alignment tensor
3











coordinate ensemble
9741 4
1


1


9710

coordinate initial
39





2




coupling constant

277

36 20
1 10


191

dihedral angle

26824 616 218 8408 34 2 6771 95


10653

dihedral combo ambi
153

153








dipolar coupling

3431 28 1 78 2 3 1185 43


2086

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 35345 1 1 23392

68



11882

distance general distance simple 2959 47 41 873 6
1447 16


515

distance hydrogen bond ambi 11501

7590

43



3868

distance hydrogen bond simple 8266 195 140 824 4
4037 48


2998

distance NOE ambi 3222 69 10 5

1560 14


1489

distance NOE simple 19365 535 303 3524 50
9330 207


5334

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
157

12

78 1


66

distance symmetry simple 10









10

entry full
40758




30618


10140

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

10255


10255







other

6




6





peak

383

11 2
2 20
171 9 38

planarity

191 30




2


159

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

25555

9743

10 6


15796

small-angle x-ray scattering

11





11




stereochemistry chirality
387 258 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

531 110 1 20
1 8 304
1
85


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

Contact the webmaster for help, if required. Sunday, May 24, 2020 11:15:24 PM GMT (wattos1)