data_AVS_bmrb_pdb_report_34216 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 34216 _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 13 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 34216 1 1 1 1 94 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 34216 1 1 1 1 104 ARG Anomalous Consistent Suspicious Suspicious Consistent Anomalous "HA > HD2" 0.9912 34216 1 1 1 1 107 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CH2 > CZ2" 0.9900 34216 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 13 TYR C 177.376 . 175.4 1.99 3.2073e-01 34216 1 1 1 1 13 TYR CA 62.047 . 58.13 2.51 1.1863e-01 34216 1 1 1 1 13 TYR CB 37.802 . 39.32 2.16 4.8219e-01 34216 1 1 1 1 13 TYR CD1 133.601 . 132.77 1.17 4.7755e-01 34216 1 1 1 1 13 TYR CD2 133.601 . 132.73 1.3 5.0286e-01 34216 1 1 1 1 13 TYR CE1 149.609 A 117.93 1.19 0.0000e+00 34216 1 1 1 1 13 TYR CE2 149.609 A 117.9 1.18 0.0000e+00 34216 1 1 1 1 13 TYR H 7.924 . 8.32 0.73 5.8750e-01 34216 1 1 1 1 13 TYR HA 4.251 . 4.63 0.56 4.9854e-01 34216 1 1 1 1 13 TYR HB2 3.019 . 2.91 0.37 7.6830e-01 34216 1 1 1 1 13 TYR HB3 2.863 . 2.84 0.39 9.5297e-01 34216 1 1 1 1 13 TYR HD1 6.918 . 6.93 0.3 9.6809e-01 34216 1 1 1 1 13 TYR HD2 6.918 . 6.93 0.3 9.6809e-01 34216 1 1 1 1 13 TYR HE1 6.159 . 6.7 0.23 1.8664e-02 34216 1 1 1 1 13 TYR HE2 6.159 . 6.71 0.23 1.6591e-02 34216 1 1 1 1 13 TYR N 120.454 . 120.52 4.2 9.8746e-01 34216 1 1 1 1 94 TYR C 173.222 . 175.4 1.99 2.7375e-01 34216 1 1 1 1 94 TYR CA 57.488 . 58.13 2.51 7.9812e-01 34216 1 1 1 1 94 TYR CB 41.028 . 39.32 2.16 4.2910e-01 34216 1 1 1 1 94 TYR CD1 133.101 . 132.77 1.17 7.7725e-01 34216 1 1 1 1 94 TYR CD2 133.101 . 132.73 1.3 7.7535e-01 34216 1 1 1 1 94 TYR CE1 150.360 A 117.93 1.19 0.0000e+00 34216 1 1 1 1 94 TYR CE2 150.360 A 117.9 1.18 0.0000e+00 34216 1 1 1 1 94 TYR H 9.306 . 8.32 0.73 1.7680e-01 34216 1 1 1 1 94 TYR HA 4.247 . 4.63 0.56 4.9402e-01 34216 1 1 1 1 94 TYR HB2 2.759 . 2.91 0.37 6.8319e-01 34216 1 1 1 1 94 TYR HB3 2.393 . 2.84 0.39 2.5173e-01 34216 1 1 1 1 94 TYR HD1 6.602 . 6.93 0.3 2.7425e-01 34216 1 1 1 1 94 TYR HD2 6.602 . 6.93 0.3 2.7425e-01 34216 1 1 1 1 94 TYR HE1 6.630 . 6.7 0.23 7.6086e-01 34216 1 1 1 1 94 TYR HE2 6.630 . 6.71 0.23 7.2797e-01 34216 1 1 1 1 94 TYR N 125.073 . 120.52 4.2 2.7834e-01 34216 1 1 1 1 104 ARG C 177.928 . 176.41 2.03 4.5459e-01 34216 1 1 1 1 104 ARG CA 59.471 . 56.77 2.31 2.4230e-01 34216 1 1 1 1 104 ARG CB 27.360 . 30.7 1.83 6.7981e-02 34216 1 1 1 1 104 ARG CG 27.196 . 27.21 1.2 9.9069e-01 34216 1 1 1 1 104 ARG CD 42.131 . 43.16 0.88 2.4228e-01 34216 1 1 1 1 104 ARG H 7.326 . 8.24 0.61 1.3404e-01 34216 1 1 1 1 104 ARG HA 2.233 S 4.3 0.46 7.0069e-06 34216 1 1 1 1 104 ARG HB2 1.700 . 1.79 0.27 7.3888e-01 34216 1 1 1 1 104 ARG HB3 1.700 . 1.76 0.28 8.3032e-01 34216 1 1 1 1 104 ARG HG2 1.387 . 1.57 0.27 4.9791e-01 34216 1 1 1 1 104 ARG HG3 1.387 . 1.54 0.29 5.9779e-01 34216 1 1 1 1 104 ARG HD2 2.969 . 3.12 0.24 5.2924e-01 34216 1 1 1 1 104 ARG HD3 2.969 . 3.1 0.26 6.1437e-01 34216 1 1 1 1 104 ARG HE 6.596 . 7.4 0.63 2.0189e-01 34216 1 1 1 1 104 ARG N 120.835 . 120.8 3.68 9.9241e-01 34216 1 1 1 1 104 ARG NE 107.737 A 84.63 1.68 4.8079e-43 34216 1 1 1 1 107 TRP C 178.289 . 176.12 2.01 2.8054e-01 34216 1 1 1 1 107 TRP CA 63.223 . 57.66 2.58 3.1068e-02 34216 1 1 1 1 107 TRP CB 31.084 . 30.01 2.01 5.9311e-01 34216 1 1 1 1 107 TRP CD1 126.097 . 126.51 1.83 8.2145e-01 34216 1 1 1 1 107 TRP CE3 152.358 A 120.43 1.79 3.6560e-71 34216 1 1 1 1 107 TRP CZ2 124.596 S 114.26 1.12 2.7427e-20 34216 1 1 1 1 107 TRP CZ3 153.361 A 121.35 1.53 0.0000e+00 34216 1 1 1 1 107 TRP CH2 123.596 . 123.86 1.42 8.5251e-01 34216 1 1 1 1 107 TRP H 7.908 . 8.29 0.79 6.2871e-01 34216 1 1 1 1 107 TRP HA 3.953 . 4.68 0.53 1.7016e-01 34216 1 1 1 1 107 TRP HB2 2.910 . 3.19 0.35 4.2371e-01 34216 1 1 1 1 107 TRP HB3 2.834 . 3.12 0.36 4.2694e-01 34216 1 1 1 1 107 TRP HD1 7.098 . 7.14 0.36 9.0712e-01 34216 1 1 1 1 107 TRP HE1 11.056 . 10.08 0.66 1.3920e-01 34216 1 1 1 1 107 TRP HE3 6.568 . 7.31 0.41 7.0334e-02 34216 1 1 1 1 107 TRP HZ2 6.439 . 7.28 0.33 1.0819e-02 34216 1 1 1 1 107 TRP HZ3 7.008 . 6.86 0.4 7.1138e-01 34216 1 1 1 1 107 TRP HH2 6.604 . 6.98 0.39 3.3499e-01 34216 1 1 1 1 107 TRP N 124.488 . 121.68 4.18 5.0173e-01 34216 1 1 1 1 107 TRP NE1 131.000 . 129.32 2.11 4.2591e-01 34216 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 13 TYR CYS 0.99 34216 1 1 1 1 94 TYR CYS 0.99 34216 1 1 1 1 104 ARG CYS 0.56 34216 1 1 1 1 104 ARG LEU 0.17 34216 1 1 1 1 104 ARG ARG 0.16 34216 1 1 1 1 104 ARG LYS 0.08 34216 1 1 1 1 104 ARG GLY 0.01 34216 1 1 1 1 107 TRP CYS 0.99 34216 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 34216 _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 34216 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 34216 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 34216 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 34216 _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_