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 11,738,306 parsed constraints in 8790 entries

Result table

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


231018 1500 875 47559 17685 2767 59336 647 35375 157 8641 56024

angle

11 9




2




check completeness distance 7590






7590



check stereo assignment distance 7599






7599



check surplus distance 7613






7613



check violation dihedral angle 4966






4966



check violation distance 7607






7607



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

23135 1

8843 2715 11572



4

coordinate alignment tensor
3











coordinate ensemble
8218 1
1


1


8197

coordinate initial
33





2




coupling constant

268

36 20
1 10


182

dihedral angle

22997 497 211 7186 34 2 5820 90


9130

dihedral combo ambi
153

153








dipolar coupling

3111 27 1 62 2 3 1072 43


1896

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 31155 1 1 20600

65



10487

distance general distance simple 2755 45 41 807 6
1346 16


480

distance hydrogen bond ambi 10027

6622

32



3373

distance hydrogen bond simple 7191 147 134 699 4
3525 45


2617

distance NOE ambi 2664 69 10 5

1288 12


1216

distance NOE simple 16944 393 295 3027 50
8208 188


4703

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
123

6

61 1


55

distance symmetry simple 10









10

entry full
34706




26071


8635

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8716


8716







other

4




4





peak

350

9 2

18
147 6 38

planarity

136 9




2


125

protocol structure calculation
14



2




9

pseudocontact shift

14

10
1
3




relaxation

3




2 1




sequence

21375

8214

10 6


13145

small-angle x-ray scattering

11





11




stereochemistry chirality
339 214 107 1


5


12

stereochemistry prochirality
78
64 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

300 85 1 17
1 8 114
1
72


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

Contact the webmaster for help, if required. Wednesday, July 27, 2016 9:47:21 PM CDT (wattos1)