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 11,654,130 parsed constraints in 8709 entries

Result table

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


229042 1454 875 47190 17517 2767 58831 631 35123 154 8561 55488

angle

11 9




2




check completeness distance 7538






7538



check stereo assignment distance 7547






7547



check surplus distance 7561






7561



check violation dihedral angle 4922






4922



check violation distance 7555






7555



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

22961 1

8756 2715 11485



4

coordinate alignment tensor
3











coordinate ensemble
8138 1
1


1


8117

coordinate initial
33





2




coupling constant

268

36 20
1 10


182

dihedral angle

22781 485 211 7128 34 2 5765 89


9040

dihedral combo ambi
153

153








dipolar coupling

3091 27 1 60 2 3 1065 42


1886

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 30926 1 1 20452

60



10411

distance general distance simple 2735 45 41 804 6
1336 16


473

distance hydrogen bond ambi 9946

6568

32



3346

distance hydrogen bond simple 7126 141 134 689 4
3496 44


2598

distance NOE ambi 2633 69 10 5

1273 12


1201

distance NOE simple 16821 380 295 3013 50
8153 187


4663

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
121

6

60 1


54

distance symmetry simple 10









10

entry full
34385




25830


8555

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8635


8635







other

4




4





peak

347

9 2

18
144 6 38

planarity

134 9




2


123

protocol structure calculation
14



2




9

pseudocontact shift

14

10
1
3




relaxation

3




2 1




sequence

21126

8134

10 6


12976

small-angle x-ray scattering

11





11




stereochemistry chirality
330 205 107 1


5


12

stereochemistry prochirality
78
64 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

282 79 1 17
1 8 102
1
72


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

Contact the webmaster for help, if required. Saturday, May 28, 2016 10:58:44 AM CDT (wattos1)