data_AVS_bmrb_pdb_report_5809 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5809 _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 5809 1 1 1 1 29 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5809 1 1 1 1 33 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5809 1 1 1 1 43 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5809 1 1 1 1 55 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5809 1 1 1 1 58 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 5809 1 1 1 1 61 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5809 1 1 1 1 62 VAL Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB" 0.9996 5809 1 1 1 1 62 VAL . . . . . . "HA > HG1" 0.9995 5809 1 1 1 1 62 VAL . . . . . . "HA > HG2" 0.9995 5809 1 1 1 1 83 LEU Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9996 5809 1 1 1 1 84 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5809 1 1 1 1 86 LEU Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9996 5809 1 1 1 1 87 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 5809 1 1 1 1 93 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5809 1 1 1 1 98 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9952 5809 1 1 1 1 98 PHE . . . . . . "HA > HB3" 0.9955 5809 1 1 1 1 136 LEU 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 5809 1 1 1 1 29 LEU H 9.01 D 8.22 0.65 2.2422e-01 5809 1 1 1 1 29 LEU HA 6.55 M 4.32 0.47 2.0884e-06 5809 1 1 1 1 29 LEU HB2 3.3 M 1.63 0.34 9.0260e-07 5809 1 1 1 1 29 LEU HB3 2.6 D 1.57 0.36 4.2216e-03 5809 1 1 1 1 29 LEU HG 5 M 1.54 0.33 1.0141e-25 5809 1 1 1 1 29 LEU HD1 5.28 M 0.77 0.27 1.2318e-62 5809 1 1 1 1 29 LEU HD2 6.55 M 0.76 0.28 0.0000e+00 5809 1 1 1 1 33 PHE H 8.98 D 8.42 0.74 4.4920e-01 5809 1 1 1 1 33 PHE HA 4.8 D 4.62 0.58 7.5630e-01 5809 1 1 1 1 33 PHE HB2 3.3 D 2.99 0.37 4.0212e-01 5809 1 1 1 1 33 PHE HB3 3.68 D 2.97 0.38 6.1704e-02 5809 1 1 1 1 33 PHE HD1 8 M 6.91 0.82 1.8376e-01 5809 1 1 1 1 33 PHE HE1 7.51 D 6.95 0.82 4.9465e-01 5809 1 1 1 1 33 PHE HZ 7.9 D 6.92 0.8 2.2058e-01 5809 1 1 1 1 43 PHE H 7.88 D 8.42 0.74 4.6556e-01 5809 1 1 1 1 43 PHE HA 4.15 D 4.62 0.58 4.1774e-01 5809 1 1 1 1 43 PHE HB2 3.2 D 2.99 0.37 5.7033e-01 5809 1 1 1 1 43 PHE HB3 2.75 D 2.97 0.38 5.6262e-01 5809 1 1 1 1 43 PHE HD1 6.84 D 6.91 0.82 9.3197e-01 5809 1 1 1 1 43 PHE HE2 8.92 M 6.94 0.86 2.1317e-02 5809 1 1 1 1 43 PHE HZ 13.96 M 6.92 0.8 1.3682e-18 5809 1 1 1 1 55 VAL H 8.25 D 8.29 0.71 9.5507e-01 5809 1 1 1 1 55 VAL HA 5.08 D 4.16 0.57 1.0652e-01 5809 1 1 1 1 55 VAL HB 2.75 D 1.99 0.33 2.1277e-02 5809 1 1 1 1 55 VAL HG1 2.4 M 0.84 0.27 7.5694e-09 5809 1 1 1 1 55 VAL HG2 1.93 S 0.83 0.29 1.4878e-04 5809 1 1 1 1 58 HIS H 8.69 D 8.25 0.74 5.5211e-01 5809 1 1 1 1 58 HIS HA 3.98 D 4.62 0.51 2.0951e-01 5809 1 1 1 1 58 HIS HB2 4.35 D 3.12 0.43 4.2302e-03 5809 1 1 1 1 58 HIS HB3 3.75 D 3.11 0.45 1.5496e-01 5809 1 1 1 1 58 HIS HD2 12.79 M 7.08 0.5 3.3223e-30 5809 1 1 1 1 58 HIS HE1 0.75 M 8.08 0.57 7.5921e-38 5809 1 1 1 1 58 HIS HE2 16.29 . 10.43 3.11 5.9532e-02 5809 1 1 1 1 61 LYS H 6.62 D 8.22 0.64 1.2419e-02 5809 1 1 1 1 61 LYS HA 3.01 D 4.28 0.45 4.7692e-03 5809 1 1 1 1 61 LYS HB3 -0.62 M 1.78 0.26 2.6870e-20 5809 1 1 1 1 61 LYS HG2 0.34 S 1.38 0.27 1.1723e-04 5809 1 1 1 1 61 LYS HG3 0.02 S 1.37 0.29 3.2371e-06 5809 1 1 1 1 61 LYS HD2 0.45 S 1.61 0.25 3.4841e-06 5809 1 1 1 1 61 LYS HE2 1.6 S 2.93 0.2 2.9309e-11 5809 1 1 1 1 61 LYS HE3 0.8 M 2.93 0.2 1.7437e-26 5809 1 1 1 1 62 VAL H 6.97 D 8.29 0.71 6.3005e-02 5809 1 1 1 1 62 VAL HA -0.4 M 4.16 0.57 1.2442e-15 5809 1 1 1 1 62 VAL HB 2.07 D 1.99 0.33 8.0845e-01 5809 1 1 1 1 62 VAL HG1 0.2 D 0.84 0.27 1.7770e-02 5809 1 1 1 1 62 VAL HG2 1.18 D 0.83 0.29 2.2747e-01 5809 1 1 1 1 83 LEU H 8.97 D 8.22 0.65 2.4856e-01 5809 1 1 1 1 83 LEU HA 7.38 M 4.32 0.47 7.4832e-11 5809 1 1 1 1 83 LEU HB2 8.02 M 1.63 0.34 8.4372e-79 5809 1 1 1 1 83 LEU HB3 3.63 M 1.57 0.36 1.0514e-08 5809 1 1 1 1 83 LEU HG 2.67 S 1.54 0.33 6.1652e-04 5809 1 1 1 1 83 LEU HD1 5.08 M 0.77 0.27 2.3148e-57 5809 1 1 1 1 83 LEU HD2 1.23 D 0.76 0.28 9.3236e-02 5809 1 1 1 1 84 SER H 10.53 S 8.29 0.62 3.0279e-04 5809 1 1 1 1 84 SER HA 6.94 M 4.51 0.43 1.5937e-08 5809 1 1 1 1 84 SER HB2 5.13 M 3.88 0.29 1.6300e-05 5809 1 1 1 1 84 SER HB3 5.2 M 3.87 0.31 1.7841e-05 5809 1 1 1 1 86 LEU H 9.96 D 8.22 0.65 7.4302e-03 5809 1 1 1 1 86 LEU HA 5.74 D 4.32 0.47 2.5171e-03 5809 1 1 1 1 86 LEU HB2 6.18 M 1.63 0.34 7.6681e-41 5809 1 1 1 1 86 LEU HB3 3.81 M 1.57 0.36 4.9016e-10 5809 1 1 1 1 86 LEU HG 5.07 M 1.54 0.33 1.0516e-26 5809 1 1 1 1 86 LEU HD1 1.98 S 0.77 0.27 7.4127e-06 5809 1 1 1 1 86 LEU HD2 1.65 D 0.76 0.28 1.4800e-03 5809 1 1 1 1 87 HIS H 13.08 M 8.25 0.74 6.7088e-11 5809 1 1 1 1 87 HIS HA 7.83 S 4.62 0.51 3.0915e-10 5809 1 1 1 1 87 HIS HB2 9.9 M 3.12 0.43 5.2118e-56 5809 1 1 1 1 87 HIS HB3 6.76 S 3.11 0.45 5.0159e-16 5809 1 1 1 1 87 HIS HD1 21.2 M 10.14 3.5 1.5777e-03 5809 1 1 1 1 87 HIS HD2 17.1 M 7.08 0.5 0.0000e+00 5809 1 1 1 1 87 HIS HE1 -2.2 M 8.08 0.57 1.0333e-72 5809 1 1 1 1 87 HIS HE2 21.1 M 10.43 3.11 6.0165e-04 5809 1 1 1 1 93 VAL H 7.6 D 8.29 0.71 3.3113e-01 5809 1 1 1 1 93 VAL HA 2.17 S 4.16 0.57 4.8081e-04 5809 1 1 1 1 93 VAL HB 0.04 S 1.99 0.33 3.4400e-09 5809 1 1 1 1 93 VAL HG1 -3.14 M 0.84 0.27 3.5289e-49 5809 1 1 1 1 93 VAL HG2 -3 M 0.83 0.29 8.0058e-40 5809 1 1 1 1 98 PHE H 6.5 D 8.42 0.74 9.4703e-03 5809 1 1 1 1 98 PHE HA 1.94 M 4.62 0.58 3.8247e-06 5809 1 1 1 1 98 PHE HB2 2.2 D 2.99 0.37 3.2750e-02 5809 1 1 1 1 98 PHE HB3 2.1 D 2.97 0.38 2.2052e-02 5809 1 1 1 1 98 PHE HD1 5.32 D 6.91 0.82 5.2498e-02 5809 1 1 1 1 98 PHE HE1 4.4 D 6.95 0.82 1.8724e-03 5809 1 1 1 1 98 PHE HZ 6.5 . 6.92 0.8 5.9958e-01 5809 1 1 1 1 136 LEU H 8.2 D 8.22 0.65 9.7545e-01 5809 1 1 1 1 136 LEU HA 5.08 D 4.32 0.47 1.0587e-01 5809 1 1 1 1 136 LEU HB2 3.2 M 1.63 0.34 3.8812e-06 5809 1 1 1 1 136 LEU HB3 0.9 D 1.57 0.36 6.2729e-02 5809 1 1 1 1 136 LEU HG 1.8 D 1.54 0.33 4.3077e-01 5809 1 1 1 1 136 LEU HD1 0.25 D 0.77 0.27 5.4114e-02 5809 1 1 1 1 136 LEU HD2 2.3 S 0.76 0.28 3.7979e-08 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5809 _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 5809 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 5809 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5809 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5809 _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_