data_AVS_bmrb_pdb_report_5026 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5026 _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 18 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 5026 1 1 1 1 18 HIS . . . . . . "HA > HB2" 0.9926 5026 1 1 1 1 19 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5026 1 1 1 1 32 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5026 1 1 1 1 67 TYR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5026 1 1 1 1 71 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5026 1 1 1 1 75 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5026 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 5026 1 1 1 3 1 CN UNSUPPORTED . . . . . . . 5026 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 18 HIS H 10.93 S 8.24 0.68 7.6253e-05 5026 1 1 1 1 18 HIS HA 9.65 A 4.61 0.43 9.9573e-32 5026 1 1 1 1 18 HIS HB2 11.77 A 3.1 0.36 0.0000e+00 5026 1 1 1 1 18 HIS HB3 8.71 A 3.04 0.38 2.4045e-50 5026 1 1 1 1 18 HIS HD1 14.91 . 8.68 2.62 1.7413e-02 5026 1 1 1 1 18 HIS HD2 22.18 A 7 0.43 0.0000e+00 5026 1 1 1 1 18 HIS HE1 -11.95 A 7.95 0.48 0.0000e+00 5026 1 1 1 1 19 THR H 10.93 S 8.24 0.62 1.4332e-05 5026 1 1 1 1 19 THR HA 6.23 S 4.46 0.48 2.2647e-04 5026 1 1 1 1 19 THR HB 5.57 S 4.17 0.33 2.2112e-05 5026 1 1 1 1 19 THR HG1 9.07 A 4.92 1.58 8.6247e-03 5026 1 1 1 1 19 THR HG21 2.33 S 1.14 0.23 2.2924e-07 5026 1 1 1 1 19 THR HG22 2.33 S 1.14 0.23 2.2924e-07 5026 1 1 1 1 19 THR HG23 2.33 S 1.14 0.23 2.2924e-07 5026 1 1 1 1 32 LEU H 9.51 . 8.23 0.65 4.8927e-02 5026 1 1 1 1 32 LEU HA 4.54 . 4.32 0.47 6.3972e-01 5026 1 1 1 1 32 LEU HB2 2.12 . 1.61 0.34 1.3361e-01 5026 1 1 1 1 32 LEU HB3 1.60 . 1.52 0.36 8.2414e-01 5026 1 1 1 1 32 LEU HG 4.09 A 1.51 0.33 5.3592e-15 5026 1 1 1 1 32 LEU HD11 0.41 . 0.75 0.28 2.2464e-01 5026 1 1 1 1 32 LEU HD12 0.41 . 0.75 0.28 2.2464e-01 5026 1 1 1 1 32 LEU HD13 0.41 . 0.75 0.28 2.2464e-01 5026 1 1 1 1 32 LEU HD21 -0.28 S 0.73 0.29 4.9628e-04 5026 1 1 1 1 32 LEU HD22 -0.28 S 0.73 0.29 4.9628e-04 5026 1 1 1 1 32 LEU HD23 -0.28 S 0.73 0.29 4.9628e-04 5026 1 1 1 1 67 TYR H 8.27 . 8.32 0.73 9.4539e-01 5026 1 1 1 1 67 TYR HA 4.37 . 4.63 0.56 6.4244e-01 5026 1 1 1 1 67 TYR HB2 3.56 . 2.91 0.37 7.8959e-02 5026 1 1 1 1 67 TYR HB3 2.77 . 2.84 0.39 8.5756e-01 5026 1 1 1 1 67 TYR HD1 7.21 . 6.93 0.3 3.5065e-01 5026 1 1 1 1 67 TYR HD2 7.21 . 6.93 0.3 3.5065e-01 5026 1 1 1 1 67 TYR HE1 8.65 A 6.7 0.23 2.2858e-17 5026 1 1 1 1 67 TYR HE2 8.65 A 6.71 0.23 3.3182e-17 5026 1 1 1 1 67 TYR HH 22.78 A 9.3 1.36 3.7005e-23 5026 1 1 1 1 71 PRO HA 5.69 S 4.4 0.33 9.2644e-05 5026 1 1 1 1 71 PRO HB2 5.25 A 2.08 0.35 1.3391e-19 5026 1 1 1 1 71 PRO HB3 5.34 A 2 0.36 1.7305e-20 5026 1 1 1 1 71 PRO HD2 4.59 . 3.65 0.35 7.2375e-03 5026 1 1 1 1 71 PRO HD3 4.29 . 3.61 0.39 8.1231e-02 5026 1 1 1 1 75 ILE H 9.21 . 8.28 0.68 1.7142e-01 5026 1 1 1 1 75 ILE HA 4.96 . 4.18 0.56 1.6366e-01 5026 1 1 1 1 75 ILE HB 3.41 S 1.78 0.29 1.9020e-08 5026 1 1 1 1 75 ILE HG12 1.89 . 1.28 0.4 1.2726e-01 5026 1 1 1 1 75 ILE HG13 1.61 . 1.19 0.41 3.0565e-01 5026 1 1 1 1 75 ILE HG21 1.43 . 0.77 0.27 1.4508e-02 5026 1 1 1 1 75 ILE HG22 1.43 . 0.77 0.27 1.4508e-02 5026 1 1 1 1 75 ILE HG23 1.43 . 0.77 0.27 1.4508e-02 5026 1 1 1 1 75 ILE HD11 2.95 A 0.68 0.29 4.9733e-15 5026 1 1 1 1 75 ILE HD12 2.95 A 0.68 0.29 4.9733e-15 5026 1 1 1 1 75 ILE HD13 2.95 A 0.68 0.29 4.9733e-15 5026 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5026 _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 5026 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5026 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5026 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5026 _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_