data_AVS_bmrb_pdb_report_4076 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4076 _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 93 LEU Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9996 4076 1 1 1 1 93 LEU . . . . . . "HA > HB3" 0.9998 4076 1 1 1 1 146 LEU Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9996 4076 1 1 1 1 183 VAL Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 0.9998 4076 1 1 1 1 183 VAL . . . . . . "H > HB" 0.9995 4076 1 1 1 1 183 VAL . . . . . . "HA > HB" 0.9996 4076 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 93 LEU C 176.23 . 176.99 1.98 7.0110e-01 4076 1 1 1 1 93 LEU CA 56.2 . 55.62 2.13 7.8539e-01 4076 1 1 1 1 93 LEU CB 43.0 . 42.31 1.88 7.1360e-01 4076 1 1 1 1 93 LEU CG 25.1 . 26.78 1.1 1.2669e-01 4076 1 1 1 1 93 LEU H 8.32 . 8.23 0.65 8.8988e-01 4076 1 1 1 1 93 LEU HA 3.83 . 4.32 0.47 2.9716e-01 4076 1 1 1 1 93 LEU HB2 4.66 A 1.61 0.34 2.9494e-19 4076 1 1 1 1 93 LEU HB3 4.83 A 1.52 0.36 3.7694e-20 4076 1 1 1 1 93 LEU N 132.5 . 121.86 3.9 6.3680e-03 4076 1 1 1 1 146 LEU C 175.97 . 176.99 1.98 6.0645e-01 4076 1 1 1 1 146 LEU CA 52.7 . 55.62 2.13 1.7041e-01 4076 1 1 1 1 146 LEU CB 40.7 . 42.31 1.88 3.9179e-01 4076 1 1 1 1 146 LEU CG 27.6 . 26.78 1.1 4.5600e-01 4076 1 1 1 1 146 LEU CD1 22.8 . 24.72 1.59 2.2722e-01 4076 1 1 1 1 146 LEU CD2 24.2 . 24.05 1.7 9.2969e-01 4076 1 1 1 1 146 LEU H 7.75 . 8.23 0.65 4.6023e-01 4076 1 1 1 1 146 LEU HA 4.54 . 4.32 0.47 6.3972e-01 4076 1 1 1 1 146 LEU HB2 4.68 A 1.61 0.34 1.7260e-19 4076 1 1 1 1 146 LEU HB3 1.25 . 1.52 0.36 4.5325e-01 4076 1 1 1 1 146 LEU N 129.3 . 121.86 3.9 5.6431e-02 4076 1 1 1 1 183 VAL C 173.09 . 175.62 1.9 1.8300e-01 4076 1 1 1 1 183 VAL CA 59.7 . 62.49 2.86 3.2930e-01 4076 1 1 1 1 183 VAL CB 33.7 . 32.73 1.79 5.8789e-01 4076 1 1 1 1 183 VAL CG1 19.6 . 21.49 1.36 1.6462e-01 4076 1 1 1 1 183 VAL CG2 17.6 . 21.26 1.56 1.8968e-02 4076 1 1 1 1 183 VAL H 3.98 S 8.29 0.67 1.2524e-10 4076 1 1 1 1 183 VAL HA 4.59 . 4.19 0.58 4.9041e-01 4076 1 1 1 1 183 VAL HB 4.78 A 1.98 0.32 2.1335e-18 4076 1 1 1 1 183 VAL N 120.8 . 121.14 4.54 9.4030e-01 4076 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 93 LEU LYS 0.38 4076 1 1 1 1 93 LEU LEU 0.31 4076 1 1 1 1 93 LEU ARG 0.24 4076 1 1 1 1 93 LEU GLY 0.05 4076 1 1 1 1 146 LEU LEU 0.8 4076 1 1 1 1 146 LEU ALA 0.19 4076 1 1 1 1 183 VAL VAL 0.89 4076 1 1 1 1 183 VAL ILE 0.05 4076 1 1 1 1 183 VAL ALA 0.05 4076 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4076 _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 4076 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4076 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4076 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4076 _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_