data_AVS_bmrb_pdb_report_5372
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5372
_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 18 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5372 1
1 1 1 29 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5372 1
1 1 1 67 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD1 > HA" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HD2 > HA" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HE1 > HA" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HE2 > HA" 0.9994 5372 1
1 1 1 67 TYR . . . . . . "HD1 > HB2" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HD2 > HB2" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HE1 > HB2" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HE2 > HB2" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HD1 > HB3" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HD2 > HB3" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HE1 > HB3" 1.0000 5372 1
1 1 1 67 TYR . . . . . . "HE2 > HB3" 1.0000 5372 1
1 1 1 80 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5372 1
1 1 2 1 HEC UNSUPPORTED . . . . . . . 5372 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 18 HIS H 6.37 . 8.24 0.68 5.9595e-03 5372 1
1 1 1 18 HIS HA 3.63 . 4.61 0.43 2.2663e-02 5372 1
1 1 1 18 HIS HB2 0.74 S 3.1 0.36 5.5435e-11 5372 1
1 1 1 18 HIS HB3 1.04 S 3.04 0.38 1.4160e-07 5372 1
1 1 1 18 HIS HD1 9.55 . 8.68 2.62 7.3984e-01 5372 1
1 1 1 18 HIS HD2 0.08 A 7 0.43 2.8555e-58 5372 1
1 1 1 18 HIS HE1 0.45 A 7.95 0.48 4.9192e-55 5372 1
1 1 1 29 GLY H 7.40 . 8.33 0.65 1.5250e-01 5372 1
1 1 1 29 GLY HA2 3.67 . 3.97 0.37 4.1747e-01 5372 1
1 1 1 29 GLY HA3 -0.25 A 3.9 0.37 3.3949e-29 5372 1
1 1 1 67 TYR H 8.17 . 8.32 0.73 8.3720e-01 5372 1
1 1 1 67 TYR HA 3.59 . 4.63 0.56 6.3291e-02 5372 1
1 1 1 67 TYR HB2 3.32 . 2.91 0.37 2.6782e-01 5372 1
1 1 1 67 TYR HB3 2.68 . 2.84 0.39 6.8162e-01 5372 1
1 1 1 67 TYR HD1 0.73 A 6.93 0.3 0.0000e+00 5372 1
1 1 1 67 TYR HD2 0.92 A 6.93 0.3 0.0000e+00 5372 1
1 1 1 67 TYR HE1 0.08 A 6.7 0.23 0.0000e+00 5372 1
1 1 1 67 TYR HE2 0.44 A 6.71 0.23 0.0000e+00 5372 1
1 1 1 67 TYR HH 3.07 A 9.3 1.36 4.6302e-06 5372 1
1 1 1 80 MET H 6.99 . 8.26 0.6 3.4288e-02 5372 1
1 1 1 80 MET HA 3.07 . 4.41 0.48 5.2437e-03 5372 1
1 1 1 80 MET HB2 -2.61 A 2.03 0.34 2.1019e-42 5372 1
1 1 1 80 MET HB3 -0.27 S 1.99 0.34 2.9901e-11 5372 1
1 1 1 80 MET HG2 -1.92 A 2.42 0.35 2.6132e-35 5372 1
1 1 1 80 MET HG3 -3.80 A 2.39 0.38 1.1723e-59 5372 1
1 1 1 80 MET HE1 -3.33 A 1.89 0.46 7.6030e-30 5372 1
1 1 1 80 MET HE2 -3.33 A 1.89 0.46 7.6030e-30 5372 1
1 1 1 80 MET HE3 -3.33 A 1.89 0.46 7.6030e-30 5372 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5372
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 2011-12-10
_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 5372 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 5372 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 5372 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5372
_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_