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 8,842,060 parsed constraints in 6605 entries

Result table

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


176622 915 820 36651 13273 2788 45566 424 27102 101 6522 42066

angle

9 7




2




check completeness distance 5842






5842



check stereo assignment distance 5842






5842



check surplus distance 5860






5860



check violation dihedral angle 3702






3702



check violation distance 5856






5856



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

221



4 25 40
3
121

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

18668 1

6588 2738 9337



4

coordinate alignment tensor
3











coordinate ensemble
6093

1


1


6077

coordinate initial
26











coupling constant

223

30 20
1 8


147

dihedral angle

17332 341 198 5463 34 2 4369 67


6833

dihedral combo ambi
148

148








dipolar coupling

2242 19 1 35 2 3 769 24


1384

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 410 2 10 96 6
200 1


94

distance general distance ambi 24485 1 1 16199

26



8257

distance general distance simple 2224 16 41 671 6
1095 12


373

distance hydrogen bond ambi 7716

5086

30



2600

distance hydrogen bond simple 5423 92 126 461 4
2665 39


2016

distance NOE ambi 1921 64 10 3

931 12


868

distance NOE simple 13174 230 282 2315 50
6406 140


3675

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
71

6

35 1


29

distance symmetry simple 10









10

entry full
26162




19644


6518

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

13





2


11

n/a

8



8






nomenclature mapping

6559


6559







other

4




4





peak

283

9 2

10
97 4 36

planarity

92





2


90

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

15467

6100

10 6


9351

small-angle x-ray scattering

8





8




stereochemistry chirality
247 134 99 1


2


11

stereochemistry prochirality
60
51
1

3


1

stereospecific assignment

15

4 1

10




unknown

90 8 1 13
1 7 20
1
38

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

Contact the webmaster for help, if required. Thursday, February 23, 2012 2:03:21 AM CST (wattos1)