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 9,021,406 parsed constraints in 6724 entries

Result table

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


180286 933 820 37417 13510 2790 46451 428 27673 106 6653 43105

angle

9 7




2




check completeness distance 5962






5962



check stereo assignment distance 5963






5963



check surplus distance 5981






5981



check violation dihedral angle 3790






3790



check violation distance 5977






5977



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

226



4 25 42
3
123

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

18910 1

6707 2740 9458



4

coordinate alignment tensor
3











coordinate ensemble
6224

1


1


6208

coordinate initial
27











coupling constant

233

31 20
1 8


156

dihedral angle

17696 346 198 5569 34 2 4461 67


6994

dihedral combo ambi
149

149








dipolar coupling

2410 20 1 35 2 3 826 24


1494

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 412 2 10 96 6
201 1


95

distance general distance ambi 24947 1 1 16503

26



8415

distance general distance simple 2257 16 41 686 6
1111 13


374

distance hydrogen bond ambi 7933

5229

30



2674

distance hydrogen bond simple 5569 95 126 490 4
2738 39


2057

distance NOE ambi 1981 65 10 3

959 12


895

distance NOE simple 13398 235 282 2350 50
6519 141


3745

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
75

6

37 1


31

distance symmetry simple 10









10

entry full
26675




20026


6649

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

13





2


11

n/a

8



8






nomenclature mapping

6677


6677







other

4




4





peak

288

9 2

10
102 4 36

planarity

93





2


91

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

15844

6230

10 6


9598

small-angle x-ray scattering

8





8




stereochemistry chirality
250 137 99 1


2


11

stereochemistry prochirality
60
51
1

3


1

stereospecific assignment

15

4 1

10




unknown

96 8 1 15
1 7 20
1
42

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

Contact the webmaster for help, if required. Wednesday, May 23, 2012 9:24:56 AM CDT (wattos1)