data_AVS_bmrb_pdb_report_19151 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 19151 _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 44 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19151 1 1 1 1 87 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HA" 1.0000 19151 1 1 1 1 140 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19151 1 1 1 1 144 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19151 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 44 TRP C 177.150 . 176.12 2.01 6.0834e-01 19151 1 1 1 1 44 TRP CA 59.387 . 57.66 2.58 5.0325e-01 19151 1 1 1 1 44 TRP CB 30.310 . 30.01 2.01 8.8135e-01 19151 1 1 1 1 44 TRP CD1 125.770 . 126.51 1.83 6.8594e-01 19151 1 1 1 1 44 TRP CZ2 113.350 . 114.26 1.12 4.1651e-01 19151 1 1 1 1 44 TRP H 7.464 . 8.29 0.79 2.9576e-01 19151 1 1 1 1 44 TRP HA 4.210 . 4.68 0.53 3.7519e-01 19151 1 1 1 1 44 TRP HB2 3.386 . 3.19 0.35 5.7548e-01 19151 1 1 1 1 44 TRP HB3 2.710 . 3.12 0.36 2.5475e-01 19151 1 1 1 1 44 TRP HD1 6.410 . 7.14 0.36 4.2583e-02 19151 1 1 1 1 44 TRP HE3 10.815 A 7.31 0.41 1.2440e-17 19151 1 1 1 1 44 TRP HZ2 7.070 . 7.28 0.33 5.2454e-01 19151 1 1 1 1 44 TRP HH2 6.630 . 6.98 0.39 3.6949e-01 19151 1 1 1 1 44 TRP N 118.500 . 121.68 4.18 4.4680e-01 19151 1 1 1 1 44 TRP NE1 129.350 . 129.32 2.11 9.8866e-01 19151 1 1 1 1 87 TYR C 172.931 . 175.4 1.99 2.1472e-01 19151 1 1 1 1 87 TYR CA 55.261 . 58.13 2.51 2.5303e-01 19151 1 1 1 1 87 TYR CB 44.938 . 39.32 2.16 9.2973e-03 19151 1 1 1 1 87 TYR CD2 133.214 . 132.73 1.3 7.0966e-01 19151 1 1 1 1 87 TYR CE2 114.050 . 117.9 1.18 1.1035e-03 19151 1 1 1 1 87 TYR H 8.783 . 8.32 0.73 5.2592e-01 19151 1 1 1 1 87 TYR HA 6.765 A 4.63 0.56 1.3757e-04 19151 1 1 1 1 87 TYR HB2 3.008 . 2.91 0.37 7.9111e-01 19151 1 1 1 1 87 TYR HB3 2.585 . 2.84 0.39 5.1321e-01 19151 1 1 1 1 87 TYR HD2 6.690 . 6.93 0.3 4.2371e-01 19151 1 1 1 1 87 TYR HE2 7.210 . 6.71 0.23 2.9712e-02 19151 1 1 1 1 87 TYR N 117.420 . 120.52 4.2 4.6046e-01 19151 1 1 1 1 140 TRP C 179.195 . 176.12 2.01 1.2605e-01 19151 1 1 1 1 140 TRP CA 62.180 . 57.66 2.58 7.9785e-02 19151 1 1 1 1 140 TRP CB 30.751 . 30.01 2.01 7.1238e-01 19151 1 1 1 1 140 TRP CD1 127.410 . 126.51 1.83 6.2286e-01 19151 1 1 1 1 140 TRP CE3 118.975 . 120.43 1.79 4.1630e-01 19151 1 1 1 1 140 TRP CZ3 121.550 . 121.35 1.53 8.9600e-01 19151 1 1 1 1 140 TRP H 7.057 . 8.29 0.79 1.1858e-01 19151 1 1 1 1 140 TRP HA 4.333 . 4.68 0.53 5.1265e-01 19151 1 1 1 1 140 TRP HB2 3.308 . 3.19 0.35 7.3601e-01 19151 1 1 1 1 140 TRP HB3 3.650 . 3.12 0.36 1.4096e-01 19151 1 1 1 1 140 TRP HD1 7.340 . 7.14 0.36 5.7851e-01 19151 1 1 1 1 140 TRP HE3 9.695 A 7.31 0.41 5.9887e-09 19151 1 1 1 1 140 TRP HZ3 6.620 . 6.86 0.4 5.4851e-01 19151 1 1 1 1 140 TRP N 119.700 . 121.68 4.18 6.3572e-01 19151 1 1 1 1 140 TRP NE1 128.000 . 129.32 2.11 5.3158e-01 19151 1 1 1 1 144 TRP C 178.200 . 176.12 2.01 3.0075e-01 19151 1 1 1 1 144 TRP CA 62.960 . 57.66 2.58 3.9950e-02 19151 1 1 1 1 144 TRP CB 28.525 . 30.01 2.01 4.6003e-01 19151 1 1 1 1 144 TRP CD1 123.630 . 126.51 1.83 1.1554e-01 19151 1 1 1 1 144 TRP CE3 117.100 . 120.43 1.79 6.2838e-02 19151 1 1 1 1 144 TRP H 9.215 . 8.29 0.79 2.4164e-01 19151 1 1 1 1 144 TRP HA 3.334 . 4.68 0.53 1.1097e-02 19151 1 1 1 1 144 TRP HB2 2.790 . 3.19 0.35 2.5310e-01 19151 1 1 1 1 144 TRP HB3 1.940 . 3.12 0.36 1.0463e-03 19151 1 1 1 1 144 TRP HD1 6.390 . 7.14 0.36 3.7221e-02 19151 1 1 1 1 144 TRP HE3 9.258 A 7.31 0.41 2.0219e-06 19151 1 1 1 1 144 TRP N 126.680 . 121.68 4.18 2.3163e-01 19151 1 1 1 1 144 TRP NE1 127.214 . 129.32 2.11 3.1823e-01 19151 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 44 TRP CYS 0.49 19151 1 1 1 1 44 TRP TRP 0.47 19151 1 1 1 1 44 TRP HIS 0.03 19151 1 1 1 1 87 TYR GLY 0.83 19151 1 1 1 1 87 TYR CYS 0.08 19151 1 1 1 1 87 TYR TYR 0.04 19151 1 1 1 1 87 TYR PHE 0.03 19151 1 1 1 1 140 TRP CYS 0.45 19151 1 1 1 1 140 TRP TRP 0.45 19151 1 1 1 1 140 TRP HIS 0.09 19151 1 1 1 1 144 TRP CYS 0.77 19151 1 1 1 1 144 TRP TRP 0.16 19151 1 1 1 1 144 TRP HIS 0.06 19151 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 19151 _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 19151 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 19151 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 19151 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 19151 _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_