data_AVS_bmrb_pdb_report_16715
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 16715
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_AVS_analysis.Assembly_ID
_AVS_analysis.Entity_assembly_ID
_AVS_analysis.Entity_ID
_AVS_analysis.Comp_index_ID
_AVS_analysis.Comp_ID
_AVS_analysis.Comp_overall_assignment_score
_AVS_analysis.Comp_typing_score
_AVS_analysis.Comp_SRO_score
_AVS_analysis.Comp_1H_shifts_analysis_status
_AVS_analysis.Comp_13C_shifts_analysis_status
_AVS_analysis.Comp_15N_shifts_analysis_status
_AVS_analysis.SRO_rule_break
_AVS_analysis.SRO_rule_break_probability
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 169 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16715 1
1 1 1 172 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16715 1
1 1 1 232 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16715 1
1 1 1 261 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16715 1
stop_
loop_
_AVS_analysis.Assembly_ID
_AVS_analysis.Entity_assembly_ID
_AVS_analysis.Entity_ID
_AVS_analysis.Comp_index_ID
_AVS_analysis.Comp_ID
_AVS_analysis.Atom_ID
_AVS_analysis.Observed_chem_shift
_AVS_analysis.Observed_chem_shift_typing
_AVS_analysis.Stat_chem_shift_expected
_AVS_analysis.Stat_chem_shift_std
_AVS_analysis.Stat_chem_shift_chi_sqr
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 169 HIS C 182.226 A 175.19 2.14 1.0096e-03 16715 1
1 1 1 169 HIS CA 54.742 . 56.37 2.4 4.9756e-01 16715 1
1 1 1 169 HIS H 9.251 . 8.25 0.74 1.7615e-01 16715 1
1 1 1 169 HIS HA 5.166 . 4.62 0.51 2.8435e-01 16715 1
1 1 1 169 HIS HB2 3.146 . 3.12 0.43 9.5179e-01 16715 1
1 1 1 169 HIS HB3 2.782 . 3.11 0.45 4.6607e-01 16715 1
1 1 1 169 HIS N 123.158 . 119.44 4.52 4.1075e-01 16715 1
1 1 1 172 GLU C 173.856 . 176.93 2.11 1.4515e-01 16715 1
1 1 1 172 GLU CA 58.883 . 57.42 2.19 5.0411e-01 16715 1
1 1 1 172 GLU CB 26.660 . 30.07 1.84 6.3845e-02 16715 1
1 1 1 172 GLU H 7.144 . 8.34 0.61 4.9919e-02 16715 1
1 1 1 172 GLU HA 4.289 . 4.26 0.43 9.4623e-01 16715 1
1 1 1 172 GLU HB2 1.861 . 2.04 0.22 4.1585e-01 16715 1
1 1 1 172 GLU HB3 1.616 . 2.04 0.23 6.5259e-02 16715 1
1 1 1 172 GLU HG2 2.253 . 2.31 0.21 7.8606e-01 16715 1
1 1 1 172 GLU HG3 2.253 . 2.31 0.21 7.8606e-01 16715 1
1 1 1 172 GLU N 105.710 A 120.68 3.68 4.7432e-05 16715 1
1 1 1 232 ALA C 184.996 A 177.8 2.18 9.6369e-04 16715 1
1 1 1 232 ALA CA 55.273 . 53.16 2.06 3.0502e-01 16715 1
1 1 1 232 ALA CB 17.505 . 18.9 1.85 4.5082e-01 16715 1
1 1 1 232 ALA H 7.997 . 8.2 0.6 7.3511e-01 16715 1
1 1 1 232 ALA HA 3.996 . 4.26 0.42 5.2963e-01 16715 1
1 1 1 232 ALA HB1 1.305 . 1.38 0.25 7.6418e-01 16715 1
1 1 1 232 ALA HB2 1.305 . 1.38 0.25 7.6418e-01 16715 1
1 1 1 232 ALA HB3 1.305 . 1.38 0.25 7.6418e-01 16715 1
1 1 1 232 ALA N 125.205 . 123.23 3.7 5.9349e-01 16715 1
1 1 1 261 TRP C 175.949 . 176.1 1.89 9.3632e-01 16715 1
1 1 1 261 TRP CA 55.569 . 57.71 2.65 4.1913e-01 16715 1
1 1 1 261 TRP CB 26.347 . 30.16 2.19 8.1667e-02 16715 1
1 1 1 261 TRP H 5.536 A 8.35 0.84 8.0812e-04 16715 1
1 1 1 261 TRP HA 5.001 . 4.74 0.55 6.3511e-01 16715 1
1 1 1 261 TRP HB2 2.974 . 3.22 0.36 4.9440e-01 16715 1
1 1 1 261 TRP HB3 2.796 . 3.18 0.36 2.8612e-01 16715 1
1 1 1 261 TRP HD1 6.468 . 7.16 0.34 4.1821e-02 16715 1
1 1 1 261 TRP HE1 11.361 . 10.13 0.53 2.0198e-02 16715 1
1 1 1 261 TRP N 108.444 . 121.87 4.58 3.3739e-03 16715 1
1 1 1 261 TRP NE1 134.968 . 129.48 2.56 3.2053e-02 16715 1
stop_
loop_
_AVS_analysis.Assembly_ID
_AVS_analysis.Entity_assembly_ID
_AVS_analysis.Entity_ID
_AVS_analysis.Comp_index_ID
_AVS_analysis.Comp_ID
_AVS_analysis.PRTL_comp_type
_AVS_analysis.PRTL_probability_score
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 169 HIS ASP 0.14 16715 1
1 1 1 169 HIS LEU 0.11 16715 1
1 1 1 169 HIS MET 0.08 16715 1
1 1 1 169 HIS ASN 0.08 16715 1
1 1 1 169 HIS HIS 0.08 16715 1
1 1 1 169 HIS ALA 0.07 16715 1
1 1 1 169 HIS CYS 0.07 16715 1
1 1 1 169 HIS GLN 0.06 16715 1
1 1 1 169 HIS ARG 0.05 16715 1
1 1 1 169 HIS LYS 0.05 16715 1
1 1 1 169 HIS TRP 0.04 16715 1
1 1 1 169 HIS GLU 0.03 16715 1
1 1 1 169 HIS TYR 0.03 16715 1
1 1 1 169 HIS PHE 0.03 16715 1
1 1 1 169 HIS SER 0.01 16715 1
1 1 1 172 GLU ARG 0.2 16715 1
1 1 1 172 GLU ILE 0.17 16715 1
1 1 1 172 GLU CYS 0.15 16715 1
1 1 1 172 GLU LEU 0.1 16715 1
1 1 1 172 GLU GLN 0.08 16715 1
1 1 1 172 GLU LYS 0.08 16715 1
1 1 1 172 GLU TRP 0.07 16715 1
1 1 1 172 GLU HIS 0.05 16715 1
1 1 1 172 GLU GLU 0.04 16715 1
1 1 1 232 ALA MET 0.62 16715 1
1 1 1 232 ALA ALA 0.29 16715 1
1 1 1 232 ALA ILE 0.05 16715 1
1 1 1 232 ALA CYS 0.02 16715 1
1 1 1 261 TRP LEU 0.26 16715 1
1 1 1 261 TRP ARG 0.2 16715 1
1 1 1 261 TRP LYS 0.13 16715 1
1 1 1 261 TRP CYS 0.12 16715 1
1 1 1 261 TRP GLN 0.09 16715 1
1 1 1 261 TRP HIS 0.06 16715 1
1 1 1 261 TRP TRP 0.04 16715 1
1 1 1 261 TRP GLU 0.02 16715 1
1 1 1 261 TRP ILE 0.02 16715 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 16715
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 1.4
_Software.Details
;
Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous"
;
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu 16715 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 16715 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 16715 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 16715
_Citation.ID 2
_Citation.Class citation
_Citation.PubMed_ID 14872126
_Citation.Full_citation
;
Moseley HN, Sahota G, Montelione GT., Assignment validation software suite
for the evaluation and presentation of protein resonance assignment data.
J Biomol NMR. 28, 341-55 (2004)
;
_Citation.Status published
_Citation.Type journal
save_