data_AVS_bmrb_pdb_report_5263 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5263 _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 5263 1 1 1 1 2 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5263 1 1 1 1 57 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5263 1 1 1 1 70 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5263 1 1 1 1 101 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5263 1 1 1 1 170 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5263 1 1 1 1 181 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 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 5263 1 1 1 1 2 THR CA 63.864 . 62.15 2.72 5.2860e-01 5263 1 1 1 1 2 THR CB 70.454 . 69.64 1.7 6.3206e-01 5263 1 1 1 1 2 THR H 5.426 M 8.27 0.62 4.4945e-06 5263 1 1 1 1 2 THR HA 3.977 . 4.48 0.5 3.1442e-01 5263 1 1 1 1 2 THR HB 4.280 . 4.17 0.37 7.6624e-01 5263 1 1 1 1 2 THR N 125.446 . 115.7 5.05 5.3619e-02 5263 1 1 1 1 57 VAL CA 50.125 M 62.48 3.04 4.8209e-05 5263 1 1 1 1 57 VAL CB 34.097 . 32.66 1.91 4.5184e-01 5263 1 1 1 1 57 VAL H 8.427 . 8.29 0.71 8.4699e-01 5263 1 1 1 1 57 VAL HA 4.716 . 4.16 0.57 3.2934e-01 5263 1 1 1 1 57 VAL HB 1.717 . 1.99 0.33 4.0808e-01 5263 1 1 1 1 57 VAL N 125.483 . 121.02 4.96 3.6823e-01 5263 1 1 1 1 70 SER CA 59.435 . 58.57 2.12 6.8326e-01 5263 1 1 1 1 70 SER CB 64.456 . 63.8 1.57 6.7607e-01 5263 1 1 1 1 70 SER H 8.787 . 8.29 0.62 4.2278e-01 5263 1 1 1 1 70 SER HA 4.553 . 4.51 0.43 9.2034e-01 5263 1 1 1 1 70 SER HB2 5.137 M 3.88 0.29 1.4610e-05 5263 1 1 1 1 70 SER HB3 3.862 . 3.87 0.31 9.7941e-01 5263 1 1 1 1 70 SER N 109.695 . 116.3 3.95 9.4494e-02 5263 1 1 1 1 101 SER CA 59.516 . 58.57 2.12 6.5543e-01 5263 1 1 1 1 101 SER CB 66.901 . 63.8 1.57 4.8250e-02 5263 1 1 1 1 101 SER H 11.782 M 8.29 0.62 1.7787e-08 5263 1 1 1 1 101 SER HA 4.646 . 4.51 0.43 7.5179e-01 5263 1 1 1 1 101 SER N 124.462 . 116.3 3.95 3.8797e-02 5263 1 1 1 1 170 ILE CA 61.278 . 61.59 2.78 9.1064e-01 5263 1 1 1 1 170 ILE CB 41.425 . 38.58 2.09 1.7344e-01 5263 1 1 1 1 170 ILE H 7.675 . 8.26 0.71 4.0997e-01 5263 1 1 1 1 170 ILE HA 3.730 . 4.2 0.56 4.0131e-01 5263 1 1 1 1 170 ILE HB 1.422 . 1.8 0.31 2.2271e-01 5263 1 1 1 1 170 ILE HG2 0.664 . 0.8 0.29 6.3909e-01 5263 1 1 1 1 170 ILE HD1 -1.743 M 0.7 0.3 3.8454e-16 5263 1 1 1 1 170 ILE N 119.868 . 121.6 4.72 7.1366e-01 5263 1 1 1 1 181 PHE CA 60.647 . 58.25 2.73 3.7993e-01 5263 1 1 1 1 181 PHE CB 39.261 . 39.95 2.04 7.3556e-01 5263 1 1 1 1 181 PHE H 8.087 . 8.42 0.74 6.5271e-01 5263 1 1 1 1 181 PHE HA 4.653 . 4.62 0.58 9.5463e-01 5263 1 1 1 1 181 PHE HZ 43.623 M 6.92 0.8 0.0000e+00 5263 1 1 1 1 181 PHE N 117.242 . 120.69 4.18 4.0944e-01 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score 5263 1 1 1 1 2 THR THR 0.99 5263 1 1 1 1 57 VAL PRO 0.81 5263 1 1 1 1 57 VAL MET 0.07 5263 1 1 1 1 57 VAL GLN 0.02 5263 1 1 1 1 57 VAL LYS 0.02 5263 1 1 1 1 57 VAL ASN 0.02 5263 1 1 1 1 57 VAL HIS 0.01 5263 1 1 1 1 70 SER SER 0.99 5263 1 1 1 1 101 SER THR 0.57 5263 1 1 1 1 101 SER SER 0.42 5263 1 1 1 1 170 ILE PHE 0.31 5263 1 1 1 1 170 ILE ILE 0.29 5263 1 1 1 1 170 ILE TYR 0.2 5263 1 1 1 1 170 ILE LYS 0.1 5263 1 1 1 1 170 ILE ARG 0.04 5263 1 1 1 1 170 ILE LEU 0.02 5263 1 1 1 1 181 PHE ILE 0.4 5263 1 1 1 1 181 PHE PHE 0.28 5263 1 1 1 1 181 PHE TYR 0.27 5263 1 1 1 1 181 PHE GLU 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5263 _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 5263 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 5263 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5263 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5263 _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_