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 11,807,815 parsed constraints in 8843 entries

Result table

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


232423 1524 875 47836 17791 2767 59669 665 35587 157 8694 56406

angle

11 9




2




check completeness distance 7634






7634



check stereo assignment distance 7643






7643



check surplus distance 7657






7657



check violation dihedral angle 5002






5002



check violation distance 7651






7651



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

253



5 33 46
9
131

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

23241 1

8896 2715 11625



4

coordinate alignment tensor
3











coordinate ensemble
8271 1
1


1


8250

coordinate initial
33





2




coupling constant

268

36 20
1 10


182

dihedral angle

23168 507 211 7235 34 2 5860 90


9202

dihedral combo ambi
153

153








dipolar coupling

3124 27 1 62 2 3 1076 43


1905

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 31317 1 1 20708

65



10541

distance general distance simple 2759 45 41 808 6
1348 16


481

distance hydrogen bond ambi 10096

6668

32



3396

distance hydrogen bond simple 7238 148 134 703 4
3548 45


2636

distance NOE ambi 2670 69 10 5

1291 12


1219

distance NOE simple 17052 403 295 3043 50
8257 188


4736

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
123

6

61 1


55

distance symmetry simple 10









10

entry full
34918




26230


8688

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8769


8769







other

4




4





peak

350

9 2

18
147 6 38

planarity

140 9




2


129

protocol structure calculation
14



2




9

pseudocontact shift

14

10
1
3




relaxation

3




2 1




sequence

21539

8267

10 6


13256

small-angle x-ray scattering

11





11




stereochemistry chirality
340 215 107 1


5


12

stereochemistry prochirality
78
64 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

320 87 1 17
1 8 132
1
72


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

Contact the webmaster for help, if required. Thursday, August 25, 2016 2:59:06 AM CDT (wattos1)