data_AVS_bmrb_pdb_report_4127 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4127 _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 20 HIS Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 4127 1 1 1 1 34 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4127 1 1 1 1 44 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4127 1 1 1 1 103 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 4127 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 20 HIS CA 53.5 . 56.52 2.31 1.9109e-01 4127 1 1 1 1 20 HIS CB 27.9 . 30.24 2.07 2.5829e-01 4127 1 1 1 1 20 HIS CD2 116.2 . 120.49 3.42 2.0970e-01 4127 1 1 1 1 20 HIS CE1 134.8 . 137.71 2.12 1.6986e-01 4127 1 1 1 1 20 HIS H 4.60 A 8.24 0.68 8.6536e-08 4127 1 1 1 1 20 HIS HB2 3.28 . 3.1 0.36 6.1707e-01 4127 1 1 1 1 20 HIS HB3 2.85 . 3.04 0.38 6.1707e-01 4127 1 1 1 1 20 HIS HD2 7.01 . 7 0.43 9.8145e-01 4127 1 1 1 1 20 HIS HE1 7.54 . 7.95 0.48 3.9301e-01 4127 1 1 1 1 34 TYR C 170.4 . 175.4 1.99 1.1986e-02 4127 1 1 1 1 34 TYR CA 48.8 A 58.13 2.51 2.0150e-04 4127 1 1 1 1 34 TYR CB 36.1 . 39.32 2.16 1.3603e-01 4127 1 1 1 1 34 TYR CE1 115.2 . 117.93 1.19 2.1784e-02 4127 1 1 1 1 34 TYR H 9.50 . 8.32 0.73 1.0600e-01 4127 1 1 1 1 34 TYR HA 5.70 . 4.63 0.56 5.6041e-02 4127 1 1 1 1 34 TYR HB2 1.70 . 2.91 0.37 1.0744e-03 4127 1 1 1 1 34 TYR HB3 2.64 . 2.84 0.39 6.0808e-01 4127 1 1 1 1 34 TYR HD1 7.02 . 6.93 0.3 7.6418e-01 4127 1 1 1 1 34 TYR HE1 6.92 . 6.7 0.23 3.3881e-01 4127 1 1 1 1 34 TYR N 127.7 . 120.52 4.2 8.7354e-02 4127 1 1 1 1 44 TYR C 174.3 . 175.4 1.99 5.8043e-01 4127 1 1 1 1 44 TYR CA 59.3 . 58.13 2.51 6.4112e-01 4127 1 1 1 1 44 TYR CD1 130.1 . 132.77 1.17 2.2486e-02 4127 1 1 1 1 44 TYR CE1 115.1 . 117.93 1.19 1.7400e-02 4127 1 1 1 1 44 TYR H 8.29 . 8.32 0.73 9.6722e-01 4127 1 1 1 1 44 TYR HA 3.77 . 4.63 0.56 1.2461e-01 4127 1 1 1 1 44 TYR HB2 2.98 . 2.91 0.37 8.4994e-01 4127 1 1 1 1 44 TYR HB3 2.94 . 2.84 0.39 7.9763e-01 4127 1 1 1 1 44 TYR HD1 6.64 . 6.93 0.3 3.3371e-01 4127 1 1 1 1 44 TYR HE1 6.34 . 6.7 0.23 1.1753e-01 4127 1 1 1 1 44 TYR HH 5.96 A 9.3 1.36 1.4054e-02 4127 1 1 1 1 44 TYR N 116.2 . 120.52 4.2 3.0368e-01 4127 1 1 1 1 103 LEU C 175.4 . 176.99 1.98 4.2196e-01 4127 1 1 1 1 103 LEU CA 54.5 . 55.62 2.13 5.9901e-01 4127 1 1 1 1 103 LEU CG 37.8 A 26.78 1.1 1.2681e-23 4127 1 1 1 1 103 LEU CD1 22.6 . 24.72 1.59 1.8242e-01 4127 1 1 1 1 103 LEU CD2 18.9 . 24.05 1.7 2.4503e-03 4127 1 1 1 1 103 LEU H 7.94 . 8.23 0.65 6.5549e-01 4127 1 1 1 1 103 LEU HA 3.25 . 4.32 0.47 2.2810e-02 4127 1 1 1 1 103 LEU HB2 1.55 . 1.61 0.34 8.5992e-01 4127 1 1 1 1 103 LEU HB3 1.58 . 1.52 0.36 8.6763e-01 4127 1 1 1 1 103 LEU HG 0.50 . 1.51 0.33 2.2089e-03 4127 1 1 1 1 103 LEU HD11 0.87 . 0.75 0.28 6.6823e-01 4127 1 1 1 1 103 LEU HD12 0.87 . 0.75 0.28 6.6823e-01 4127 1 1 1 1 103 LEU HD13 0.87 . 0.75 0.28 6.6823e-01 4127 1 1 1 1 103 LEU HD21 0.70 . 0.73 0.29 9.1761e-01 4127 1 1 1 1 103 LEU HD22 0.70 . 0.73 0.29 9.1761e-01 4127 1 1 1 1 103 LEU HD23 0.70 . 0.73 0.29 9.1761e-01 4127 1 1 1 1 103 LEU N 114.9 . 121.86 3.9 7.4324e-02 4127 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 20 HIS CYS 0.61 4127 1 1 1 1 20 HIS HIS 0.38 4127 1 1 1 1 34 TYR CYS 0.58 4127 1 1 1 1 34 TYR GLY 0.41 4127 1 1 1 1 44 TYR HIS 0.95 4127 1 1 1 1 44 TYR TYR 0.04 4127 1 1 1 1 103 LEU ALA 0.68 4127 1 1 1 1 103 LEU CYS 0.3 4127 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4127 _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 4127 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4127 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4127 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4127 _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_