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 10,639,342 parsed constraints in 7890 entries

Result table

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


208890 1244 824 43126 15824 2767 53722 523 32137 129 7769 50396

angle

11 9




2




check completeness distance 6908






6908



check stereo assignment distance 6916






6916



check surplus distance 6930






6930



check violation dihedral angle 4459






4459



check violation distance 6924






6924



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

237



5 29 44
4
126

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

21203 1

7877 2715 10606



4

coordinate alignment tensor
3











coordinate ensemble
7344

1


1


7327

coordinate initial
33





2




coupling constant

254

35 20
1 9


170

dihedral angle

20689 434 199 6464 34 2 5233 73


8223

dihedral combo ambi
154

154








dipolar coupling

2893 27 1 51 2 3 996 33


1775

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 28562 1 1 18892

43



9624

distance general distance simple 2522 30 41 740 6
1239 15


439

distance hydrogen bond ambi 9062

5980

31



3051

distance hydrogen bond simple 6445 126 126 589 4
3164 42


2374

distance NOE ambi 2346 69 10 4

1136 12


1068

distance NOE simple 15464 324 284 2725 50
7520 155


4327

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
31196




23431


7765

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

7821


7821







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

18810

7345

10 6


11449

small-angle x-ray scattering

11





11




stereochemistry chirality
290 175 99 1


4


11

stereochemistry prochirality
63
52
1

5


1

stereospecific assignment

15

4 1

10




unknown

199 41 1 16
1 7 63
1
68


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

Contact the webmaster for help, if required. Friday, August 29, 2014 11:19:26 AM CDT (wattos1)