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 10,951,763 parsed constraints in 8191 entries

Result table

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


216209 1311 855 44596 16435 2767 55569 548 33224 143 8060 52262

angle

11 9




2




check completeness distance 7137






7137



check stereo assignment distance 7145






7145



check surplus distance 7159






7159



check violation dihedral angle 4630






4630



check violation distance 7153






7153



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

241



5 29 44
8
126

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

21827 1

8189 2715 10918



4

coordinate alignment tensor
3











coordinate ensemble
7635

1


1


7618

coordinate initial
33





2




coupling constant

261

35 20
1 9


177

dihedral angle

21452 449 206 6709 34 2 5427 75


8523

dihedral combo ambi
154

154








dipolar coupling

2972 27 1 56 2 3 1024 33


1821

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 29397 1 1 19444

47



9903

distance general distance simple 2615 31 41 772 6
1284 15


453

distance hydrogen bond ambi 9377

6190

31



3156

distance hydrogen bond simple 6678 132 131 624 4
3277 43


2447

distance NOE ambi 2434 69 10 4

1176 12


1107

distance NOE simple 15949 344 291 2824 50
7748 162


4451

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
32367




24312


8055

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8120


8120







other

4




4





peak

335

9 2

17
134 5 38

planarity

128 8




2


118

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

19681

7636

10 6


12029

small-angle x-ray scattering

11





11




stereochemistry chirality
303 182 103 1


5


12

stereochemistry prochirality
74
60 1 1

7


1

stereospecific assignment

15

4 1

10




unknown

227 56 1 16
1 7 74
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, March 28, 2015 12:41:17 PM CDT (wattos1)