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 11,217,796 parsed constraints in 8394 entries

Result table

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


221170 1422 855 45518 16881 2767 56833 601 33875 146 8250 53574

angle

11 9




2




check completeness distance 7275






7275



check stereo assignment distance 7283






7283



check surplus distance 7297






7297



check violation dihedral angle 4729






4729



check violation distance 7291






7291



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

247



5 32 44
9
128

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

22315 1

8433 2715 11162



4

coordinate alignment tensor
3











coordinate ensemble
7831 1
1


1


7810

coordinate initial
33





2




coupling constant

262

35 20
1 9


178

dihedral angle

21944 477 206 6849 34 2 5549 89


8711

dihedral combo ambi
153

153








dipolar coupling

3026 27 1 58 2 3 1041 42


1847

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 29949 1 1 19808

51



10087

distance general distance simple 2668 45 41 782 6
1303 16


462

distance hydrogen bond ambi 9598

6336

32



3230

distance hydrogen bond simple 6839 137 131 640 4
3355 43


2509

distance NOE ambi 2515 69 10 4

1214 12


1145

distance NOE simple 16308 371 291 2879 50
7902 185


4550

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
33140




24895


8245

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8322


8322







other

4




4





peak

338

9 2

18
136 5 38

planarity

130 8




2


120

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

20306

7827

10 6


12463

small-angle x-ray scattering

11





11




stereochemistry chirality
322 201 103 1


5


12

stereochemistry prochirality
74
60 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

251 73 1 16
1 8 79
1
71


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

Contact the webmaster for help, if required. Thursday, September 3, 2015 10:05:40 AM CDT (wattos1)