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 10,411,278 parsed constraints in 7718 entries

Result table

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


204771 1177 824 42267 15486 2766 52646 510 31557 128 7612 49369

angle

11 9




2




check completeness distance 6784






6784



check stereo assignment distance 6792






6792



check surplus distance 6806






6806



check violation dihedral angle 4375






4375



check violation distance 6800






6800



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

233



5 27 42
4
126

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

20861 1

7706 2715 10435



4

coordinate alignment tensor
3











coordinate ensemble
7185

1


1


7168

coordinate initial
33





2




coupling constant

253

35 20
1 9


169

dihedral angle

20287 419 199 6344 34 2 5126 73


8063

dihedral combo ambi
154

154








dipolar coupling

2851 27 1 47 2 3 982 31


1753

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 28021 1 1 18536

38



9444

distance general distance simple 2477 25 41 734 6
1219 14


426

distance hydrogen bond ambi 8858

5844

31



2983

distance hydrogen bond simple 6284 119 126 570 4
3085 42


2318

distance NOE ambi 2284 69 10 4

1105 12


1037

distance NOE simple 15135 307 284 2665 50
7362 151


4237

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
99

6

49 1


43

distance symmetry simple 10









10

entry full
30553




22945


7608

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

8



8






nomenclature mapping

7654


7654







other

4




4





peak

322

9 2

16
123 4 38

planarity

121 5




2


114

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

18409

7187

10 6


11206

small-angle x-ray scattering

11





11




stereochemistry chirality
279 164 99 1


4


11

stereochemistry prochirality
63
52
1

5


1

stereospecific assignment

15

4 1

10




unknown

183 29 1 16
1 7 59
1
68


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

Contact the webmaster for help, if required. Thursday, April 17, 2014 4:34:22 AM CDT (wattos1)