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 10,707,162 parsed constraints in 7932 entries

Result table

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


209977 1257 824 43377 15907 2767 53991 529 32301 130 7811 50654

angle

11 9




2




check completeness distance 6943






6943



check stereo assignment distance 6951






6951



check surplus distance 6965






6965



check violation dihedral angle 4483






4483



check violation distance 6959






6959



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

21287 1

7919 2715 10648



4

coordinate alignment tensor
3











coordinate ensemble
7386

1


1


7369

coordinate initial
33





2




coupling constant

254

35 20
1 9


170

dihedral angle

20799 436 199 6500 34 2 5261 74


8266

dihedral combo ambi
154

154








dipolar coupling

2908 27 1 52 2 3 1001 33


1784

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 28712 1 1 18992

43



9674

distance general distance simple 2539 31 41 748 6
1247 15


439

distance hydrogen bond ambi 9113

6014

31



3068

distance hydrogen bond simple 6480 127 126 597 4
3181 42


2383

distance NOE ambi 2357 69 10 4

1142 12


1073

distance NOE simple 15544 328 284 2747 50
7557 157


4342

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
105

6

52 1


46

distance symmetry simple 10









10

entry full
31364




23557


7807

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

7862


7862







other

4




4





peak

323

9 2

16
124 4 38

planarity

122 5




2


115

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

18919

7387

10 6


11516

small-angle x-ray scattering

11





11




stereochemistry chirality
293 178 99 1


4


11

stereochemistry prochirality
64
52
1

6


1

stereospecific assignment

15

4 1

10




unknown

204 43 1 16
1 7 65
1
69


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

Contact the webmaster for help, if required. Tuesday, September 30, 2014 2:51:28 PM CDT (wattos1)