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 11,211,901 parsed constraints in 8387 entries

Result table

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


221027 1422 855 45496 16867 2767 56792 601 33856 146 8244 53533

angle

11 9




2




check completeness distance 7271






7271



check stereo assignment distance 7279






7279



check surplus distance 7293






7293



check violation dihedral angle 4726






4726



check violation distance 7287






7287



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

22301 1

8426 2715 11155



4

coordinate alignment tensor
3











coordinate ensemble
7825 1
1


1


7804

coordinate initial
33





2




coupling constant

262

35 20
1 9


178

dihedral angle

21926 477 206 6846 34 2 5543 89


8702

dihedral combo ambi
153

153








dipolar coupling

3024 27 1 58 2 3 1040 42


1846

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 29935 1 1 19800

50



10082

distance general distance simple 2668 45 41 782 6
1303 16


462

distance hydrogen bond ambi 9592

6332

32



3228

distance hydrogen bond simple 6833 137 131 640 4
3352 43


2506

distance NOE ambi 2515 69 10 4

1214 12


1145

distance NOE simple 16300 371 291 2878 50
7898 185


4547

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
33115




24876


8239

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8315


8315







other

4




4





peak

338

9 2

18
136 5 38

planarity

130 8




2


120

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

20288

7821

10 6


12451

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

251 73 1 16
1 8 79
1
71


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

Contact the webmaster for help, if required. Tuesday, September 1, 2015 11:03:37 AM CDT (wattos1)