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 11,692,586 parsed constraints in 8750 entries

Result table

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


229955 1479 875 47359 17605 2767 59079 637 35233 157 8602 55711

angle

11 9




2




check completeness distance 7561






7561



check stereo assignment distance 7570






7570



check surplus distance 7584






7584



check violation dihedral angle 4940






4940



check violation distance 7578






7578



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

253



5 33 46
9
131

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

23055 1

8803 2715 11532



4

coordinate alignment tensor
3











coordinate ensemble
8179 1
1


1


8158

coordinate initial
33





2




coupling constant

268

36 20
1 10


182

dihedral angle

22869 492 211 7152 34 2 5788 89


9074

dihedral combo ambi
153

153








dipolar coupling

3104 27 1 60 2 3 1070 42


1894

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 31028 1 1 20518

63



10444

distance general distance simple 2741 45 41 806 6
1339 16


474

distance hydrogen bond ambi 9982

6592

32



3358

distance hydrogen bond simple 7151 142 134 694 4
3508 44


2605

distance NOE ambi 2643 69 10 5

1278 12


1206

distance NOE simple 16883 388 295 3020 50
8180 187


4683

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
34549




25953


8596

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8676


8676







other

4




4





peak

350

9 2

18
147 6 38

planarity

134 9




2


123

protocol structure calculation
14



2




9

pseudocontact shift

14

10
1
3




relaxation

3




2 1




sequence

21229

8175

10 6


13038

small-angle x-ray scattering

11





11




stereochemistry chirality
335 210 107 1


5


12

stereochemistry prochirality
78
64 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

292 83 1 17
1 8 108
1
72


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

Contact the webmaster for help, if required. Wednesday, June 29, 2016 4:42:09 PM CDT (wattos1)