data_AVS_bmrb_pdb_report_17368 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17368 _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 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17368 1 1 1 1 91 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17368 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 TRP C 175.162 . 176.1 1.89 6.1969e-01 17368 1 1 1 1 13 TRP CA 53.419 . 57.71 2.65 1.0539e-01 17368 1 1 1 1 13 TRP CB 31.367 . 30.16 2.19 5.8154e-01 17368 1 1 1 1 13 TRP CD1 130.036 A 126.16 1.76 2.7646e-02 17368 1 1 1 1 13 TRP CE3 122.182 . 120.38 1.5 2.2962e-01 17368 1 1 1 1 13 TRP CZ2 114.860 . 114.19 1.09 5.3877e-01 17368 1 1 1 1 13 TRP CZ3 121.141 . 121.57 1.76 8.0742e-01 17368 1 1 1 1 13 TRP CH2 124.244 . 123.75 1.34 7.1238e-01 17368 1 1 1 1 13 TRP H 6.088 . 8.35 0.84 7.0843e-03 17368 1 1 1 1 13 TRP HA 4.626 . 4.74 0.55 8.3580e-01 17368 1 1 1 1 13 TRP HB2 3.684 . 3.22 0.36 1.9744e-01 17368 1 1 1 1 13 TRP HB3 2.698 . 3.18 0.36 1.8061e-01 17368 1 1 1 1 13 TRP HD1 7.485 . 7.16 0.34 3.3913e-01 17368 1 1 1 1 13 TRP HE1 11.005 . 10.13 0.53 9.8750e-02 17368 1 1 1 1 13 TRP HE3 7.315 . 7.17 1.03 8.8805e-01 17368 1 1 1 1 13 TRP HZ2 7.385 . 7.14 0.89 7.8310e-01 17368 1 1 1 1 13 TRP HZ3 6.685 . 6.68 1.02 9.9609e-01 17368 1 1 1 1 13 TRP HH2 6.797 . 6.82 0.94 9.8048e-01 17368 1 1 1 1 13 TRP N 108.941 . 121.87 4.58 4.7588e-03 17368 1 1 1 1 13 TRP NE1 133.261 . 129.48 2.56 1.3969e-01 17368 1 1 1 1 91 LEU C 177.326 . 176.97 2.09 8.6475e-01 17368 1 1 1 1 91 LEU CA 59.102 . 55.65 2.21 1.1829e-01 17368 1 1 1 1 91 LEU CB 41.609 . 42.37 1.86 6.8244e-01 17368 1 1 1 1 91 LEU CG 27.032 . 26.77 1.25 8.3398e-01 17368 1 1 1 1 91 LEU CD1 23.907 . 24.73 1.71 6.3031e-01 17368 1 1 1 1 91 LEU CD2 27.736 . 24.1 1.78 4.1083e-02 17368 1 1 1 1 91 LEU H 7.009 . 8.22 0.65 6.2452e-02 17368 1 1 1 1 91 LEU HA 2.094 A 4.32 0.47 2.1779e-06 17368 1 1 1 1 91 LEU HB2 1.164 . 1.63 0.34 1.7050e-01 17368 1 1 1 1 91 LEU HB3 1.747 . 1.57 0.36 6.2295e-01 17368 1 1 1 1 91 LEU HG 1.426 . 1.54 0.33 7.2975e-01 17368 1 1 1 1 91 LEU HD11 0.479 . 0.77 0.27 2.8113e-01 17368 1 1 1 1 91 LEU HD12 0.479 . 0.77 0.27 2.8113e-01 17368 1 1 1 1 91 LEU HD13 0.479 . 0.77 0.27 2.8113e-01 17368 1 1 1 1 91 LEU HD21 0.878 . 0.76 0.28 6.7344e-01 17368 1 1 1 1 91 LEU HD22 0.878 . 0.76 0.28 6.7344e-01 17368 1 1 1 1 91 LEU HD23 0.878 . 0.76 0.28 6.7344e-01 17368 1 1 1 1 91 LEU N 123.767 . 121.98 4.07 6.6061e-01 17368 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 TRP CYS 0.56 17368 1 1 1 1 13 TRP TRP 0.26 17368 1 1 1 1 13 TRP HIS 0.16 17368 1 1 1 1 91 LEU CYS 0.51 17368 1 1 1 1 91 LEU ARG 0.22 17368 1 1 1 1 91 LEU LEU 0.19 17368 1 1 1 1 91 LEU LYS 0.05 17368 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17368 _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.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 17368 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17368 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17368 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17368 _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_