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 11,873,022 parsed constraints in 8913 entries

Result table

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


234229 1546 875 48196 17932 2767 60110 677 35862 165 8764 56883

angle

11 9




2




check completeness distance 7691






7691



check stereo assignment distance 7700






7700



check surplus distance 7714






7714



check violation dihedral angle 5049






5049



check violation distance 7708






7708



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

254



5 33 47
9
131

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

23383 1

8967 2715 11696



4

coordinate alignment tensor
3











coordinate ensemble
8341 1
1


1


8320

coordinate initial
33





2




coupling constant

268

36 20
1 10


182

dihedral angle

23377 518 211 7296 34 2 5910 91


9288

dihedral combo ambi
153

153








dipolar coupling

3142 27 1 62 2 3 1082 43


1917

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 31518 1 1 20842

65



10608

distance general distance simple 2775 45 41 815 6
1356 16


482

distance hydrogen bond ambi 10195

6734

32



3429

distance hydrogen bond simple 7309 150 134 707 4
3582 46


2666

distance NOE ambi 2688 69 10 5

1300 12


1228

distance NOE simple 17163 410 295 3061 50
8308 190


4769

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
127

6

63 1


57

distance symmetry simple 10









10

entry full
35198




26440


8758

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8839


8839







other

4




4





peak

358

9 2

18
155 6 38

planarity

140 9




2


129

protocol structure calculation
14



2




9

pseudocontact shift

14

10
1
3




relaxation

3




2 1




sequence

21743

8337

10 6


13390

small-angle x-ray scattering

11





11




stereochemistry chirality
340 215 107 1


5


12

stereochemistry prochirality
78
64 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

329 89 1 17
1 8 139
1
72


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

Contact the webmaster for help, if required. Thursday, September 29, 2016 3:20:17 AM CDT (wattos1)