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 11,601,101 parsed constraints in 8674 entries

Result table

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


228206 1454 875 47015 17446 2767 58612 629 34995 153 8528 55282

angle

11 9




2




check completeness distance 7512






7512



check stereo assignment distance 7521






7521



check surplus distance 7535






7535



check violation dihedral angle 4898






4898



check violation distance 7529






7529



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

251



5 32 46
9
130

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

22889 1

8720 2715 11449



4

coordinate alignment tensor
3











coordinate ensemble
8105 1
1


1


8084

coordinate initial
33





2




coupling constant

267

36 20
1 10


181

dihedral angle

22680 485 211 7096 34 2 5738 89


8998

dihedral combo ambi
153

153








dipolar coupling

3087 27 1 60 2 3 1063 42


1884

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 30823 1 1 20384

59



10377

distance general distance simple 2723 45 41 800 6
1330 16


471

distance hydrogen bond ambi 9913

6546

32



3335

distance hydrogen bond simple 7102 141 134 685 4
3484 44


2590

distance NOE ambi 2612 69 10 5

1262 12


1192

distance NOE simple 16777 380 295 3002 50
8131 187


4652

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
121

6

60 1


54

distance symmetry simple 10









10

entry full
34251




25729


8522

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8600


8600







other

4




4





peak

346

9 2

18
143 6 38

planarity

134 9




2


123

protocol structure calculation
14



2




9

pseudocontact shift

14

10
1
3




relaxation

3




2 1




sequence

21041

8101

10 6


12924

small-angle x-ray scattering

11





11




stereochemistry chirality
330 205 107 1


5


12

stereochemistry prochirality
78
64 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

279 79 1 16
1 8 100
1
72


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

Contact the webmaster for help, if required. Tuesday, May 24, 2016 12:54:57 AM CDT (wattos1)