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 11,155,713 parsed constraints in 8358 entries

Result table

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


220296 1422 855 45336 16808 2767 56608 599 33736 146 8216 53355

angle

11 9




2




check completeness distance 7245






7245



check stereo assignment distance 7253






7253



check surplus distance 7267






7267



check violation dihedral angle 4710






4710



check violation distance 7261






7261



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

247



5 32 44
9
128

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

22241 1

8396 2715 11125



4

coordinate alignment tensor
3











coordinate ensemble
7797 1
1


1


7776

coordinate initial
33





2




coupling constant

262

35 20
1 9


178

dihedral angle

21857 477 206 6823 34 2 5525 88


8675

dihedral combo ambi
153

153








dipolar coupling

3015 27 1 58 2 3 1037 42


1840

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 29833 1 1 19732

50



10048

distance general distance simple 2659 45 41 778 6
1299 15


462

distance hydrogen bond ambi 9562

6312

32



3218

distance hydrogen bond simple 6811 137 131 637 4
3341 43


2498

distance NOE ambi 2499 69 10 4

1206 12


1137

distance NOE simple 16252 371 291 2864 50
7874 185


4537

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
109

6

54 1


48

distance symmetry simple 10









10

entry full
33002




24791


8211

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8286


8286







other

4




4





peak

338

9 2

18
136 5 38

planarity

128 8




2


118

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

20216

7793

10 6


12407

small-angle x-ray scattering

11





11




stereochemistry chirality
322 201 103 1


5


12

stereochemistry prochirality
74
60 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

249 73 1 16
1 7 79
1
70


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

Contact the webmaster for help, if required. Saturday, August 1, 2015 7:08:44 PM CDT (wattos1)