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 10,591,094 parsed constraints in 7863 entries

Result table

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


208359 1234 824 43026 15770 2767 53571 522 32074 129 7753 50260

angle

11 9




2




check completeness distance 6895






6895



check stereo assignment distance 6903






6903



check surplus distance 6917






6917



check violation dihedral angle 4448






4448



check violation distance 6911






6911



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

21149 1

7850 2715 10579



4

coordinate alignment tensor
3











coordinate ensemble
7326

1


1


7309

coordinate initial
33





2




coupling constant

254

35 20
1 9


170

dihedral angle

20631 432 199 6450 34 2 5216 73


8198

dihedral combo ambi
154

154








dipolar coupling

2885 27 1 51 2 3 993 33


1770

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 28501 1 1 18852

42



9604

distance general distance simple 2512 28 41 738 6
1235 15


437

distance hydrogen bond ambi 9038

5964

31



3043

distance hydrogen bond simple 6423 126 126 587 4
3153 42


2365

distance NOE ambi 2338 69 10 4

1132 12


1064

distance NOE simple 15412 322 284 2715 50
7495 155


4312

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
31121




23372


7749

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

7794


7794







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

18764

7329

10 6


11419

small-angle x-ray scattering

11





11




stereochemistry chirality
288 173 99 1


4


11

stereochemistry prochirality
63
52
1

5


1

stereospecific assignment

15

4 1

10




unknown

196 39 1 16
1 7 62
1
68


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

Contact the webmaster for help, if required. Thursday, July 31, 2014 6:39:56 PM CDT (wattos1)