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 10,798,196 parsed constraints in 8018 entries

Result table

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


212048 1273 832 43793 16086 2767 54526 536 32591 133 7892 51189

angle

11 9




2




check completeness distance 7003






7003



check stereo assignment distance 7011






7011



check surplus distance 7025






7025



check violation dihedral angle 4533






4533



check violation distance 7019






7019



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

21473 1

8012 2715 10741



4

coordinate alignment tensor
3











coordinate ensemble
7467

1


1


7450

coordinate initial
33





2




coupling constant

256

35 20
1 9


172

dihedral angle

21014 439 201 6565 34 2 5317 75


8354

dihedral combo ambi
154

154








dipolar coupling

2927 27 1 52 2 3 1008 33


1796

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 28948 1 1 19146

46



9753

distance general distance simple 2576 31 41 761 6
1265 15


445

distance hydrogen bond ambi 9215

6082

31



3102

distance hydrogen bond simple 6555 129 128 606 4
3217 43


2408

distance NOE ambi 2378 69 10 4

1152 12


1083

distance NOE simple 15680 332 286 2772 50
7621 159


4381

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
31693




23805


7888

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

7948


7948







other

4




4





peak

327

9 2

17
127 4 38

planarity

124 7




2


115

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

19158

7468

10 6


11674

small-angle x-ray scattering

11





11




stereochemistry chirality
297 180 99 1


5


12

stereochemistry prochirality
68
54 1 1

7


1

stereospecific assignment

15

4 1

10




unknown

207 46 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. Sunday, November 23, 2014 3:26:48 AM CST (wattos1)