data_AVS_bmrb_pdb_report_6230 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6230 _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 6230 1 1 1 1 28 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6230 1 1 1 1 42 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6230 1 1 1 1 60 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6230 1 1 1 1 63 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB3" 0.9952 6230 1 1 1 1 66 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6230 1 1 1 1 67 VAL Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB" 0.9996 6230 1 1 1 1 67 VAL . . . . . . "HA > HG1" 0.9995 6230 1 1 1 1 67 VAL . . . . . . "HA > HG2" 0.9995 6230 1 1 1 1 88 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6230 1 1 1 1 89 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6230 1 1 1 1 91 LEU Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9996 6230 1 1 1 1 92 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 6230 1 1 1 1 98 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6230 1 1 1 1 103 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9952 6230 1 1 1 1 103 PHE . . . . . . "HA > HB3" 0.9955 6230 1 1 1 1 141 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 6230 1 1 1 1 28 LEU H 8 D 8.22 0.65 7.3502e-01 6230 1 1 1 1 28 LEU HA 6.82 M 4.32 0.47 1.0425e-07 6230 1 1 1 1 28 LEU HB2 3.81 M 1.63 0.34 1.4384e-10 6230 1 1 1 1 28 LEU HB3 2.92 S 1.57 0.36 1.7683e-04 6230 1 1 1 1 28 LEU HG 4.38 M 1.54 0.33 7.5614e-18 6230 1 1 1 1 28 LEU HD1 6.82 M 0.77 0.27 0.0000e+00 6230 1 1 1 1 28 LEU HD2 5.72 M 0.76 0.28 3.2533e-70 6230 1 1 1 1 42 PHE H 7.05 D 8.42 0.74 6.4119e-02 6230 1 1 1 1 42 PHE HA 4.08 D 4.62 0.58 3.5184e-01 6230 1 1 1 1 42 PHE HB2 2.98 D 2.99 0.37 9.7844e-01 6230 1 1 1 1 42 PHE HB3 3.25 D 2.97 0.38 4.6122e-01 6230 1 1 1 1 42 PHE HD1 7.03 D 6.91 0.82 8.8365e-01 6230 1 1 1 1 42 PHE HE2 9.36 M 6.94 0.86 4.8936e-03 6230 1 1 1 1 42 PHE HZ 14.37 M 6.92 0.8 1.2486e-20 6230 1 1 1 1 60 VAL H 8.12 D 8.29 0.71 8.1077e-01 6230 1 1 1 1 60 VAL HA 5.14 D 4.16 0.57 8.5560e-02 6230 1 1 1 1 60 VAL HB 2.75 D 1.99 0.33 2.1277e-02 6230 1 1 1 1 60 VAL HG1 2.55 M 0.84 0.27 2.3992e-10 6230 1 1 1 1 60 VAL HG2 1.92 S 0.83 0.29 1.7085e-04 6230 1 1 1 1 63 HIS H 8.81 D 8.25 0.74 4.4920e-01 6230 1 1 1 1 63 HIS HA 4.05 D 4.62 0.51 2.6372e-01 6230 1 1 1 1 63 HIS HB2 3.81 D 3.12 0.43 1.0857e-01 6230 1 1 1 1 63 HIS HB3 4.27 D 3.11 0.45 9.9438e-03 6230 1 1 1 1 63 HIS HD2 14.71 M 7.08 0.5 1.4125e-52 6230 1 1 1 1 63 HIS HE1 0.41 M 8.08 0.57 2.8333e-41 6230 1 1 1 1 66 LYS H 6.74 D 8.22 0.64 2.0750e-02 6230 1 1 1 1 66 LYS HA 2.92 D 4.28 0.45 2.5093e-03 6230 1 1 1 1 66 LYS HB2 -0.68 M 1.79 0.25 5.0833e-23 6230 1 1 1 1 66 LYS HB3 1.32 D 1.78 0.26 7.6855e-02 6230 1 1 1 1 66 LYS HG2 0.6 D 1.38 0.27 3.8661e-03 6230 1 1 1 1 66 LYS HG3 0.6 D 1.37 0.29 7.9268e-03 6230 1 1 1 1 66 LYS HE2 2.1 S 2.93 0.2 3.3248e-05 6230 1 1 1 1 66 LYS HE3 2.1 S 2.93 0.2 3.3248e-05 6230 1 1 1 1 67 VAL H 6.76 D 8.29 0.71 3.1167e-02 6230 1 1 1 1 67 VAL HA -0.68 M 4.16 0.57 2.0446e-17 6230 1 1 1 1 67 VAL HB 1.78 D 1.99 0.33 5.2454e-01 6230 1 1 1 1 67 VAL HG1 0.18 D 0.84 0.27 1.4508e-02 6230 1 1 1 1 67 VAL HG2 0.53 D 0.83 0.29 3.0091e-01 6230 1 1 1 1 88 LEU H 9.4 D 8.22 0.65 6.9465e-02 6230 1 1 1 1 88 LEU HA 7.59 M 4.32 0.47 3.4649e-12 6230 1 1 1 1 88 LEU HB2 7 M 1.63 0.34 3.4154e-56 6230 1 1 1 1 88 LEU HB3 3.31 M 1.57 0.36 1.3427e-06 6230 1 1 1 1 88 LEU HG 3.2 S 1.54 0.33 4.8971e-07 6230 1 1 1 1 88 LEU HD1 5.7 M 0.77 0.27 1.7464e-74 6230 1 1 1 1 88 LEU HD2 1.71 S 0.76 0.28 6.9168e-04 6230 1 1 1 1 89 SER H 11.27 S 8.29 0.62 1.5363e-06 6230 1 1 1 1 89 SER HA 6.99 M 4.51 0.43 8.0484e-09 6230 1 1 1 1 89 SER HB2 5.1 M 3.88 0.29 2.5890e-05 6230 1 1 1 1 89 SER HB3 5.38 M 3.87 0.31 1.1105e-06 6230 1 1 1 1 91 LEU H 9.96 D 8.22 0.65 7.4302e-03 6230 1 1 1 1 91 LEU HA 5.69 D 4.32 0.47 3.5581e-03 6230 1 1 1 1 91 LEU HB2 6.21 M 1.63 0.34 2.3300e-41 6230 1 1 1 1 91 LEU HB3 3.85 M 1.57 0.36 2.3992e-10 6230 1 1 1 1 91 LEU HG 0.78 D 1.54 0.33 2.1277e-02 6230 1 1 1 1 91 LEU HD1 2.91 M 0.77 0.27 2.2645e-15 6230 1 1 1 1 91 LEU HD2 1.76 S 0.76 0.28 3.5504e-04 6230 1 1 1 1 92 HIS H 13.24 M 8.25 0.74 1.5489e-11 6230 1 1 1 1 92 HIS HA 7.64 S 4.62 0.51 3.1889e-09 6230 1 1 1 1 92 HIS HB2 9.59 M 3.12 0.43 3.6392e-51 6230 1 1 1 1 92 HIS HB3 6.5 S 3.11 0.45 4.9461e-14 6230 1 1 1 1 92 HIS HD2 -5.3 M 7.08 0.5 0.0000e+00 6230 1 1 1 1 92 HIS HE1 20.4 M 8.08 0.57 0.0000e+00 6230 1 1 1 1 92 HIS HE2 21.79 M 10.43 3.11 2.5946e-04 6230 1 1 1 1 98 VAL H 7.65 D 8.29 0.71 3.6737e-01 6230 1 1 1 1 98 VAL HA 1.94 S 4.16 0.57 9.8305e-05 6230 1 1 1 1 98 VAL HB -0.09 S 1.99 0.33 2.9188e-10 6230 1 1 1 1 98 VAL HG1 -3.86 M 0.84 0.27 7.2493e-68 6230 1 1 1 1 98 VAL HG2 -3.72 M 0.83 0.29 1.7802e-55 6230 1 1 1 1 103 PHE H 6.73 D 8.42 0.74 2.2384e-02 6230 1 1 1 1 103 PHE HA 1.45 M 4.62 0.58 4.6156e-08 6230 1 1 1 1 103 PHE HB2 2.16 D 2.99 0.37 2.4881e-02 6230 1 1 1 1 103 PHE HB3 2 D 2.97 0.38 1.0691e-02 6230 1 1 1 1 103 PHE HD1 4.3 D 6.91 0.82 1.4579e-03 6230 1 1 1 1 103 PHE HE2 5.08 D 6.94 0.86 3.0557e-02 6230 1 1 1 1 141 LEU H 8.65 D 8.22 0.65 5.0827e-01 6230 1 1 1 1 141 LEU HA 5.22 D 4.32 0.47 5.5506e-02 6230 1 1 1 1 141 LEU HB2 4.22 M 1.63 0.34 2.5834e-14 6230 1 1 1 1 141 LEU HB3 1.69 D 1.57 0.36 7.3888e-01 6230 1 1 1 1 141 LEU HG 2.2 D 1.54 0.33 4.5500e-02 6230 1 1 1 1 141 LEU HD1 0.2 D 0.77 0.27 3.4763e-02 6230 1 1 1 1 141 LEU HD2 1.9 S 0.76 0.28 4.6726e-05 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6230 _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 6230 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 6230 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6230 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6230 _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_