VASCO

VASCO chemical shift validation report for BMRB entry bmr16476 using PDB entry 2KNR

Solution structure of protein Atu0922 from A. tumefaciens. Northeast Structural Genomics Consortium target AtT13. Ontario Center for Structural Proteomics target ATC0905

Summary
BMRB entry: bmr16476
Data used in structure determination
Sequence identity between PDB and BMRB entries: 100% Number of chemical shift outliers: 15 View in 3D Download VASCO report

Chemical shift referencing
Nucleus type and number Calculated correction, ppm Comment
1H 759 0.12 ± 0.01 Applied
15N 122 -0.29 ± 0.27 No correction needed
13C aromatic 35 -0.32 ± 0.15 Not applied - uncertain
13C aliphatic 366 0.02 ± 0.06 No correction needed
13C' 113 -0.07 ± 0.14 No correction needed

Chemical shift outliers
Atom identifier Secondary structure Exposed surface, % Chemical shift, ppm Z-score
A Lys 4 HB3 Coil 7 2.48 3.7
A Ala 23 H β Strand 0 5.70 -4.7
A Gly 29 H Coil 0 3.45 -7.9
A Gly 29 HA3 Coil 6 2.43 -4.5
A Arg 39 HE β Strand 6 9.04 5.2
A Arg 46 HD3 Coil 18 2.92 -3.4
A Ser 56 HB3 Coil 45 3.67 -3.1
A Arg 68 HB2 Coil 2 1.21 -3.2
A Arg 68 HB3 Coil 2 1.09 -3.6
A Arg 68 HG3 Coil 8 1.15 -3.8
A Arg 68 HD2 Coil 4 2.20 -7.9
A Arg 68 HD3 Coil 4 1.71 -12.2
A Arg 73 CD β Strand 9 41.72 -3.2
A Glu 89 HB3 α Helix 2 1.48 -3.1
A Leu 96 H β Strand 0 6.73 -3.8