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 11,924,373 parsed constraints in 8960 entries

Result table

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


235362 1557 875 48433 18027 2767 60397 687 36032 167 8810 57158

angle

11 9




2




check completeness distance 7727






7727



check stereo assignment distance 7736






7736



check surplus distance 7750






7750



check violation dihedral angle 5075






5075



check violation distance 7744






7744



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

256



5 33 48
9
132

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

23479 1

9015 2715 11744



4

coordinate alignment tensor
3











coordinate ensemble
8387 1
1


1


8366

coordinate initial
33





2




coupling constant

268

36 20
1 10


182

dihedral angle

23492 522 211 7336 34 2 5938 91


9331

dihedral combo ambi
153

153








dipolar coupling

3161 27 1 62 2 3 1089 43


1929

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 31653 1 1 20932

65



10653

distance general distance simple 2779 45 41 817 6
1358 16


482

distance hydrogen bond ambi 10242

6764

33



3445

distance hydrogen bond simple 7340 150 134 715 4
3598 46


2673

distance NOE ambi 2698 69 10 5

1305 12


1233

distance NOE simple 17249 414 295 3082 50
8349 190


4789

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
35383




26579


8804

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8886


8886







other

4




4





peak

360

9 2

18
157 6 38

planarity

140 9




2


129

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

21869

8383

10 6


13470

small-angle x-ray scattering

11





11




stereochemistry chirality
341 216 107 1


5


12

stereochemistry prochirality
78
64 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

337 91 1 17
1 8 145
1
72


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

Contact the webmaster for help, if required. Saturday, December 3, 2016 9:50:15 PM CST (wattos1)