data_AVS_bmrb_pdb_report_17103 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17103 _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 24 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HA" 0.9973 17103 1 1 1 1 24 PHE . . . . . . "HE1 > HB2" 0.9989 17103 1 1 1 1 24 PHE . . . . . . "HE1 > HB3" 0.9984 17103 1 1 1 1 27 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HA" 0.9973 17103 1 1 1 1 27 PHE . . . . . . "HE1 > HB2" 0.9989 17103 1 1 1 1 27 PHE . . . . . . "HE1 > HB3" 0.9984 17103 1 1 1 1 74 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HA" 0.9973 17103 1 1 1 1 74 PHE . . . . . . "HE1 > HB2" 0.9989 17103 1 1 1 1 74 PHE . . . . . . "HE1 > HB3" 0.9984 17103 1 1 1 3 1 CA UNSUPPORTED . . . . . . . 17103 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 24 PHE CA 62.389 . 58.25 2.73 1.2949e-01 17103 1 1 1 1 24 PHE CB 39.795 . 39.95 2.04 9.3943e-01 17103 1 1 1 1 24 PHE H 8.881 . 8.42 0.74 5.3330e-01 17103 1 1 1 1 24 PHE HA 3.479 . 4.62 0.58 4.9155e-02 17103 1 1 1 1 24 PHE HB2 2.936 . 2.99 0.37 8.8396e-01 17103 1 1 1 1 24 PHE HB3 3.219 . 2.97 0.38 5.1230e-01 17103 1 1 1 1 24 PHE HD1 6.592 . 6.91 0.82 6.9816e-01 17103 1 1 1 1 24 PHE HE1 -2.790 A 6.95 0.82 1.5392e-32 17103 1 1 1 1 24 PHE HZ 7.582 . 6.92 0.8 4.0795e-01 17103 1 1 1 1 24 PHE N 120.931 . 120.69 4.18 9.5402e-01 17103 1 1 1 1 27 PHE CA 59.973 . 58.25 2.73 5.2795e-01 17103 1 1 1 1 27 PHE CB 39.903 . 39.95 2.04 9.8162e-01 17103 1 1 1 1 27 PHE H 8.094 . 8.42 0.74 6.5955e-01 17103 1 1 1 1 27 PHE HA 4.092 . 4.62 0.58 3.6264e-01 17103 1 1 1 1 27 PHE HB2 2.909 . 2.99 0.37 8.2671e-01 17103 1 1 1 1 27 PHE HB3 3.079 . 2.97 0.38 7.7423e-01 17103 1 1 1 1 27 PHE HD1 7.222 . 6.91 0.82 7.0358e-01 17103 1 1 1 1 27 PHE HE1 -2.750 A 6.95 0.82 2.7553e-32 17103 1 1 1 1 27 PHE HZ 7.008 . 6.92 0.8 9.1241e-01 17103 1 1 1 1 27 PHE N 122.486 . 120.69 4.18 6.6744e-01 17103 1 1 1 1 74 PHE CA 61.426 . 58.25 2.73 2.4468e-01 17103 1 1 1 1 74 PHE CB 38.529 . 39.95 2.04 4.8607e-01 17103 1 1 1 1 74 PHE H 8.512 . 8.42 0.74 9.0106e-01 17103 1 1 1 1 74 PHE HA 3.326 . 4.62 0.58 2.5679e-02 17103 1 1 1 1 74 PHE HB2 2.261 . 2.99 0.37 4.8807e-02 17103 1 1 1 1 74 PHE HB3 2.518 . 2.97 0.38 2.3425e-01 17103 1 1 1 1 74 PHE HD1 6.729 . 6.91 0.82 8.2530e-01 17103 1 1 1 1 74 PHE HE1 -2.838 A 6.95 0.82 7.6291e-33 17103 1 1 1 1 74 PHE HZ 7.380 . 6.92 0.8 5.6529e-01 17103 1 1 1 1 74 PHE N 118.025 . 120.69 4.18 5.2376e-01 17103 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 24 PHE ILE 0.49 17103 1 1 1 1 24 PHE PHE 0.19 17103 1 1 1 1 24 PHE CYS 0.15 17103 1 1 1 1 24 PHE TYR 0.14 17103 1 1 1 1 27 PHE PHE 0.27 17103 1 1 1 1 27 PHE TYR 0.24 17103 1 1 1 1 27 PHE ILE 0.23 17103 1 1 1 1 27 PHE CYS 0.17 17103 1 1 1 1 27 PHE LEU 0.02 17103 1 1 1 1 27 PHE LYS 0.02 17103 1 1 1 1 27 PHE ASP 0.01 17103 1 1 1 1 74 PHE ILE 0.43 17103 1 1 1 1 74 PHE TYR 0.18 17103 1 1 1 1 74 PHE CYS 0.17 17103 1 1 1 1 74 PHE PHE 0.17 17103 1 1 1 1 74 PHE GLU 0.02 17103 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17103 _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 17103 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17103 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17103 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17103 _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_