data_AVS_bmrb_pdb_report_11155
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11155
_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 58 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 1.0000 11155 1
1 1 1 64 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11155 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 58 ASN C 174.076 . 175.16 1.76 5.3795e-01 11155 1
1 1 1 58 ASN CA 53.925 . 53.43 1.94 7.9860e-01 11155 1
1 1 1 58 ASN CB 36.119 . 38.66 1.78 1.5343e-01 11155 1
1 1 1 58 ASN H 6.549 . 8.37 0.65 5.0860e-03 11155 1
1 1 1 58 ASN HA 2.710 A 4.7 0.39 3.3508e-07 11155 1
1 1 1 58 ASN HB2 2.395 . 2.8 0.34 2.3358e-01 11155 1
1 1 1 58 ASN HB3 2.783 . 2.78 0.34 9.9296e-01 11155 1
1 1 1 58 ASN HD21 7.451 . 7.27 0.52 7.2778e-01 11155 1
1 1 1 58 ASN HD22 6.815 . 7.2 0.52 4.5907e-01 11155 1
1 1 1 58 ASN N 122.319 . 119.13 4.42 4.7061e-01 11155 1
1 1 1 58 ASN ND2 110.741 . 112.83 2.6 4.2171e-01 11155 1
1 1 1 64 PHE C 170.518 . 175.49 2.13 1.9581e-02 11155 1
1 1 1 64 PHE CA 56.256 . 58.25 2.73 4.6514e-01 11155 1
1 1 1 64 PHE CB 38.324 . 39.95 2.04 4.2542e-01 11155 1
1 1 1 64 PHE CD1 134.017 A 131.38 1.38 5.6021e-02 11155 1
1 1 1 64 PHE CD2 134.017 . 131.33 1.48 6.9441e-02 11155 1
1 1 1 64 PHE CE1 130.080 . 130.48 1.29 7.5650e-01 11155 1
1 1 1 64 PHE CE2 130.080 . 130.6 0.97 5.9190e-01 11155 1
1 1 1 64 PHE CZ 128.259 . 129.11 1.68 6.1247e-01 11155 1
1 1 1 64 PHE H 8.998 . 8.42 0.74 4.3476e-01 11155 1
1 1 1 64 PHE HA 4.848 . 4.62 0.58 6.9424e-01 11155 1
1 1 1 64 PHE HB2 3.430 . 2.99 0.37 2.3437e-01 11155 1
1 1 1 64 PHE HB3 2.508 . 2.97 0.38 2.2406e-01 11155 1
1 1 1 64 PHE HD1 7.037 . 6.91 0.82 8.7692e-01 11155 1
1 1 1 64 PHE HD2 7.037 . 6.89 0.86 8.6428e-01 11155 1
1 1 1 64 PHE HE1 6.936 . 6.95 0.82 9.8638e-01 11155 1
1 1 1 64 PHE HE2 6.936 . 6.94 0.86 9.9629e-01 11155 1
1 1 1 64 PHE HZ 6.971 . 6.92 0.8 9.4917e-01 11155 1
1 1 1 64 PHE N 114.467 . 120.69 4.18 1.3655e-01 11155 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 58 ASN ASN 0.28 11155 1
1 1 1 58 ASN GLU 0.23 11155 1
1 1 1 58 ASN MET 0.18 11155 1
1 1 1 58 ASN TYR 0.09 11155 1
1 1 1 58 ASN LYS 0.07 11155 1
1 1 1 58 ASN PHE 0.04 11155 1
1 1 1 58 ASN GLN 0.03 11155 1
1 1 1 58 ASN ASP 0.01 11155 1
1 1 1 64 PHE PHE 0.97 11155 1
1 1 1 64 PHE TYR 0.02 11155 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11155
_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 11155 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11155 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11155 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11155
_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_