data_AVS_bmrb_pdb_report_34420 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 34420 _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 41 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34420 1 1 1 1 42 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HZ3" 0.9924 34420 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 41 TRP CA 55.04 . 57.66 2.58 3.0987e-01 34420 1 1 1 1 41 TRP CB 31.22 . 30.01 2.01 5.4718e-01 34420 1 1 1 1 41 TRP CD1 127.3 . 126.51 1.83 6.6596e-01 34420 1 1 1 1 41 TRP CE3 119.34 . 120.43 1.79 5.4257e-01 34420 1 1 1 1 41 TRP CZ3 120.48 . 121.35 1.53 5.6961e-01 34420 1 1 1 1 41 TRP CH2 124.28 . 123.86 1.42 7.6740e-01 34420 1 1 1 1 41 TRP H 8.1 . 8.29 0.79 8.0994e-01 34420 1 1 1 1 41 TRP HA 5.02 . 4.68 0.53 5.2119e-01 34420 1 1 1 1 41 TRP HB2 2.74 . 3.19 0.35 1.9854e-01 34420 1 1 1 1 41 TRP HB3 2.89 . 3.12 0.36 5.2290e-01 34420 1 1 1 1 41 TRP HD1 7.02 . 7.14 0.36 7.3888e-01 34420 1 1 1 1 41 TRP HE1 7.02 S 10.08 0.66 3.5459e-06 34420 1 1 1 1 41 TRP HE3 10 A 7.31 0.41 5.3457e-11 34420 1 1 1 1 41 TRP HZ2 7.31 . 7.28 0.33 9.2757e-01 34420 1 1 1 1 41 TRP HZ3 6.55 . 6.86 0.4 4.3834e-01 34420 1 1 1 1 41 TRP HH2 7.16 . 6.98 0.39 6.4441e-01 34420 1 1 1 1 41 TRP N 123 . 121.68 4.18 7.5216e-01 34420 1 1 1 1 41 TRP NE1 128.84 . 129.32 2.11 8.2004e-01 34420 1 1 1 1 42 TRP CA 53.1 . 57.66 2.58 7.7154e-02 34420 1 1 1 1 42 TRP CB 30.46 . 30.01 2.01 8.2285e-01 34420 1 1 1 1 42 TRP CE3 119.89 . 120.43 1.79 7.6290e-01 34420 1 1 1 1 42 TRP CZ3 120.48 . 121.35 1.53 5.6961e-01 34420 1 1 1 1 42 TRP CH2 125.27 . 123.86 1.42 3.2073e-01 34420 1 1 1 1 42 TRP H 9.29 . 8.29 0.79 2.0558e-01 34420 1 1 1 1 42 TRP HA 5.47 . 4.68 0.53 1.3608e-01 34420 1 1 1 1 42 TRP HB2 2.74 . 3.19 0.35 1.9854e-01 34420 1 1 1 1 42 TRP HB3 2.9 . 3.12 0.36 5.4113e-01 34420 1 1 1 1 42 TRP HE1 6.63 S 10.08 0.66 1.7203e-07 34420 1 1 1 1 42 TRP HE3 9.23 A 7.31 0.41 2.8281e-06 34420 1 1 1 1 42 TRP HZ3 7.14 . 6.86 0.4 4.8393e-01 34420 1 1 1 1 42 TRP HH2 7.47 . 6.98 0.39 2.0897e-01 34420 1 1 1 1 42 TRP N 124.8 . 121.68 4.18 4.5542e-01 34420 1 1 1 1 42 TRP NE1 129.25 . 129.32 2.11 9.7353e-01 34420 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 41 TRP TRP 0.99 34420 1 1 1 1 42 TRP TRP 0.99 34420 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 34420 _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 34420 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 34420 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 34420 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 34420 _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_