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 11,979,650 parsed constraints in 8994 entries

Result table

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


236204 1571 875 48612 18095 2767 60606 692 36157 173 8845 57359

angle

11 9




2




check completeness distance 7753






7753



check stereo assignment distance 7762






7762



check surplus distance 7776






7776



check violation dihedral angle 5096






5096



check violation distance 7770






7770



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

23547 1

9049 2715 11778



4

coordinate alignment tensor
3











coordinate ensemble
8421 1
1


1


8400

coordinate initial
33





2




coupling constant

270

36 20
1 10


184

dihedral angle

23588 526 211 7369 34 2 5961 91


9367

dihedral combo ambi
153

153








dipolar coupling

3164 27 1 63 2 3 1090 43


1930

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 31758 1 1 21002

65



10688

distance general distance simple 2781 45 41 818 6
1359 16


482

distance hydrogen bond ambi 10275

6786

33



3456

distance hydrogen bond simple 7368 154 134 719 4
3610 46


2681

distance NOE ambi 2716 69 10 5

1314 12


1242

distance NOE simple 17305 418 295 3093 50
8375 190


4804

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
129

7

64 1


57

distance symmetry simple 10









10

entry full
35519




26681


8838

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8920


8920







other

4




4





peak

367

9 2

18
163 7 38

planarity

140 9




2


129

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

21954

8418

10 6


13520

small-angle x-ray scattering

11





11




stereochemistry chirality
343 218 107 1


5


12

stereochemistry prochirality
78
64 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

343 91 1 18
1 8 150
1
72


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

Contact the webmaster for help, if required. Monday, January 16, 2017 8:56:54 PM CST (wattos1)