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 10,865,449 parsed constraints in 8079 entries

Result table

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


213583 1281 841 44082 16209 2767 54909 540 32826 138 7949 51610

angle

11 9




2




check completeness distance 7053






7053



check stereo assignment distance 7061






7061



check surplus distance 7075






7075



check violation dihedral angle 4568






4568



check violation distance 7069






7069



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

238



5 29 44
5
126

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

21599 1

8075 2715 10804



4

coordinate alignment tensor
3











coordinate ensemble
7524

1


1


7507

coordinate initial
33





2




coupling constant

258

35 20
1 9


174

dihedral angle

21180 439 203 6619 34 2 5361 75


8420

dihedral combo ambi
154

154








dipolar coupling

2945 27 1 54 2 3 1015 33


1805

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 29110 1 1 19254

46



9807

distance general distance simple 2590 31 41 763 6
1272 15


450

distance hydrogen bond ambi 9269

6118

31



3120

distance hydrogen bond simple 6601 129 129 615 4
3240 43


2421

distance NOE ambi 2387 69 10 4

1156 12


1087

distance NOE simple 15796 332 288 2793 50
7679 159


4416

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
31925




23980


7945

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8008


8008







other

4




4





peak

332

9 2

17
132 4 38

planarity

125 7




2


116

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

19369

7525

10 6


11828

small-angle x-ray scattering

11





11




stereochemistry chirality
298 180 100 1


5


12

stereochemistry prochirality
71
57 1 1

7


1

stereospecific assignment

15

4 1

10




unknown

220 54 1 16
1 7 69
1
70


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

Contact the webmaster for help, if required. Sunday, December 21, 2014 12:06:54 AM CST (wattos1)