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 10,893,235 parsed constraints in 8114 entries

Result table

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


214421 1285 841 44254 16279 2767 55114 542 32947 140 7983 51836

angle

11 9




2




check completeness distance 7079






7079



check stereo assignment distance 7087






7087



check surplus distance 7101






7101



check violation dihedral angle 4585






4585



check violation distance 7095






7095



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

21669 1

8110 2715 10839



4

coordinate alignment tensor
3











coordinate ensemble
7558

1


1


7541

coordinate initial
33





2




coupling constant

258

35 20
1 9


174

dihedral angle

21257 440 203 6647 34 2 5380 75


8449

dihedral combo ambi
154

154








dipolar coupling

2954 27 1 54 2 3 1018 33


1811

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 29214 1 1 19322

47



9842

distance general distance simple 2602 31 41 768 6
1278 15


451

distance hydrogen bond ambi 9299

6138

31



3130

distance hydrogen bond simple 6622 130 129 620 4
3250 43


2426

distance NOE ambi 2409 69 10 4

1166 12


1097

distance NOE simple 15838 333 288 2805 50
7699 160


4424

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
109

6

54 1


48

distance symmetry simple 10









10

entry full
32059




24081


7978

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8043


8043







other

4




4





peak

335

9 2

17
134 5 38

planarity

126 8




2


116

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

19491

7559

10 6


11916

small-angle x-ray scattering

11





11




stereochemistry chirality
298 180 100 1


5


12

stereochemistry prochirality
71
57 1 1

7


1

stereospecific assignment

15

4 1

10




unknown

221 54 1 16
1 7 70
1
70


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

Contact the webmaster for help, if required. Monday, January 26, 2015 8:23:33 AM CST (wattos1)