data_AVS_bmrb_pdb_report_6644 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6644 _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 6644 1 1 1 1 108 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6644 1 1 1 1 135 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6644 1 1 1 1 149 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6644 1 1 1 1 155 ASP 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 6644 1 1 1 1 108 SER C 174.97 . 174.53 1.73 7.9924e-01 6644 1 1 1 1 108 SER CA 59.12 . 58.57 2.12 7.9530e-01 6644 1 1 1 1 108 SER CB 65.18 . 63.8 1.57 3.7941e-01 6644 1 1 1 1 108 SER H 10.11 . 8.29 0.62 3.3303e-03 6644 1 1 1 1 108 SER HA 6.15 S 4.51 0.43 1.3676e-04 6644 1 1 1 1 108 SER HB2 5.04 M 3.88 0.29 6.3342e-05 6644 1 1 1 1 108 SER HB3 3.89 . 3.87 0.31 9.4856e-01 6644 1 1 1 1 108 SER N 127.15 . 116.3 3.95 6.0173e-03 6644 1 1 1 1 135 TRP C 176.82 . 176.1 1.89 7.0324e-01 6644 1 1 1 1 135 TRP CA 58.42 . 57.71 2.65 7.8876e-01 6644 1 1 1 1 135 TRP CB 34.93 . 30.16 2.19 2.9400e-02 6644 1 1 1 1 135 TRP CD1 126.52 . 126.16 1.76 8.3793e-01 6644 1 1 1 1 135 TRP CE3 124.70 . 120.38 1.5 3.9768e-03 6644 1 1 1 1 135 TRP CZ2 114.54 . 114.19 1.09 7.4813e-01 6644 1 1 1 1 135 TRP CZ3 120.62 . 121.57 1.76 5.8935e-01 6644 1 1 1 1 135 TRP CH2 114.73 M 123.75 1.34 1.6810e-11 6644 1 1 1 1 135 TRP H 8.84 . 8.35 0.84 5.5967e-01 6644 1 1 1 1 135 TRP HA 4.74 . 4.74 0.55 1.0000e+00 6644 1 1 1 1 135 TRP HB2 3.13 . 3.22 0.36 8.0259e-01 6644 1 1 1 1 135 TRP HB3 3.13 . 3.18 0.36 8.8954e-01 6644 1 1 1 1 135 TRP HD1 6.57 . 7.16 0.34 8.2689e-02 6644 1 1 1 1 135 TRP HE1 11.12 . 10.13 0.53 6.1773e-02 6644 1 1 1 1 135 TRP HE3 7.17 . 7.17 1.03 1.0000e+00 6644 1 1 1 1 135 TRP HZ2 7.13 . 7.14 0.89 9.9104e-01 6644 1 1 1 1 135 TRP HZ3 6.25 . 6.68 1.02 6.7334e-01 6644 1 1 1 1 135 TRP HH2 6.51 . 6.82 0.94 7.4156e-01 6644 1 1 1 1 135 TRP N 123.07 . 121.87 4.58 7.9331e-01 6644 1 1 1 1 149 TRP C 176.73 . 176.1 1.89 7.3888e-01 6644 1 1 1 1 149 TRP CA 53.85 . 57.71 2.65 1.4523e-01 6644 1 1 1 1 149 TRP CB 34.63 . 30.16 2.19 4.1241e-02 6644 1 1 1 1 149 TRP CD1 126.55 . 126.16 1.76 8.2463e-01 6644 1 1 1 1 149 TRP CE3 124.15 . 120.38 1.5 1.1960e-02 6644 1 1 1 1 149 TRP CZ2 114.71 . 114.19 1.09 6.3332e-01 6644 1 1 1 1 149 TRP CZ3 114.55 M 121.57 1.76 6.6454e-05 6644 1 1 1 1 149 TRP CH2 123.04 . 123.75 1.34 5.9622e-01 6644 1 1 1 1 149 TRP H 7.03 . 8.35 0.84 1.1608e-01 6644 1 1 1 1 149 TRP HA 5.40 . 4.74 0.55 2.3014e-01 6644 1 1 1 1 149 TRP HB2 3.05 . 3.22 0.36 6.3677e-01 6644 1 1 1 1 149 TRP HB3 2.56 . 3.18 0.36 8.5029e-02 6644 1 1 1 1 149 TRP HD1 6.44 . 7.16 0.34 3.4205e-02 6644 1 1 1 1 149 TRP HE1 11.28 . 10.13 0.53 3.0021e-02 6644 1 1 1 1 149 TRP HE3 6.46 . 7.17 1.03 4.9062e-01 6644 1 1 1 1 149 TRP HZ2 7.13 . 7.14 0.89 9.9104e-01 6644 1 1 1 1 149 TRP HZ3 6.51 . 6.68 1.02 8.6763e-01 6644 1 1 1 1 149 TRP HH2 6.31 . 6.82 0.94 5.8744e-01 6644 1 1 1 1 149 TRP N 109.61 . 121.87 4.58 7.4317e-03 6644 1 1 1 1 155 ASP CA 50.57 . 54.52 2.1 5.9979e-02 6644 1 1 1 1 155 ASP CB 44.62 . 40.7 1.67 1.8910e-02 6644 1 1 1 1 155 ASP H 5.66 M 8.33 0.57 2.8104e-06 6644 1 1 1 1 155 ASP HA 5.09 . 4.61 0.31 1.2153e-01 6644 1 1 1 1 155 ASP HB2 2.70 . 2.74 0.29 8.9030e-01 6644 1 1 1 1 155 ASP HB3 2.59 . 2.7 0.29 7.0446e-01 6644 1 1 1 1 155 ASP N 118.12 . 120.73 4.2 5.3432e-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 6644 1 1 1 1 108 SER SER 0.97 6644 1 1 1 1 108 SER THR 0.02 6644 1 1 1 1 135 TRP CYS 0.99 6644 1 1 1 1 149 TRP CYS 0.99 6644 1 1 1 1 155 ASP GLY 0.85 6644 1 1 1 1 155 ASP CYS 0.05 6644 1 1 1 1 155 ASP LEU 0.04 6644 1 1 1 1 155 ASP ARG 0.01 6644 1 1 1 1 155 ASP ASP 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6644 _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 6644 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 6644 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6644 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6644 _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_