data_AVS_bmrb_pdb_report_1413 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 1413 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 1413 1 1 1 1 43 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1413 1 1 1 1 68 VAL Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB" 0.9996 1413 1 1 1 1 68 VAL . . . . . . "HA > HG1" 0.9995 1413 1 1 1 1 68 VAL . . . . . . "HA > HG2" 0.9995 1413 1 1 1 1 89 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1413 1 1 1 1 93 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 1413 1 1 1 1 99 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 1413 1 1 1 1 43 PHE HD1 8.6 M 6.91 0.82 3.9305e-02 1413 1 1 1 1 43 PHE HD2 8.6 M 6.89 0.86 4.6771e-02 1413 1 1 1 1 43 PHE HE1 12.1 M 6.95 0.82 3.3751e-10 1413 1 1 1 1 43 PHE HE2 12.1 M 6.94 0.86 1.9732e-09 1413 1 1 1 1 43 PHE HZ 16.6 M 6.92 0.8 1.0561e-33 1413 1 1 1 1 68 VAL HA -2.1 M 4.16 0.57 4.6413e-28 1413 1 1 1 1 68 VAL HB 1.5 . 1.99 0.33 1.3758e-01 1413 1 1 1 1 68 VAL HG1 -.9 S 0.84 0.27 1.1602e-10 1413 1 1 1 1 68 VAL HG2 -.7 S 0.83 0.29 1.3213e-07 1413 1 1 1 1 89 LEU HA 8.3 M 4.32 0.47 2.4946e-17 1413 1 1 1 1 89 LEU HB2 4.4 M 1.63 0.34 3.7288e-16 1413 1 1 1 1 89 LEU HB3 3.7 M 1.57 0.36 3.2853e-09 1413 1 1 1 1 89 LEU HG 5.7 M 1.54 0.33 1.9552e-36 1413 1 1 1 1 89 LEU HD1 3.8 M 0.77 0.27 3.1720e-29 1413 1 1 1 1 89 LEU HD2 3.1 M 0.76 0.28 6.4255e-17 1413 1 1 1 1 93 HIS HA 7.3 S 4.62 0.51 1.4810e-07 1413 1 1 1 1 93 HIS HB2 11.1 M 3.12 0.43 7.0090e-77 1413 1 1 1 1 93 HIS HB3 6.2 S 3.11 0.45 6.5719e-12 1413 1 1 1 1 99 ILE HA 2.5 . 4.2 0.56 2.3997e-03 1413 1 1 1 1 99 ILE HB 0 S 1.8 0.31 6.3811e-09 1413 1 1 1 1 99 ILE HG2 -3.2 M 0.8 0.29 2.8043e-43 1413 1 1 1 1 99 ILE HG12 -8.7 M 1.3 0.4 0.0000e+00 1413 1 1 1 1 99 ILE HG13 -1.6 S 1.24 0.4 1.2476e-12 1413 1 1 1 1 99 ILE HD1 -3.5 M 0.7 0.3 1.5587e-44 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 1413 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 1413 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 1413 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 1413 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 1413 _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_