data_AVS_bmrb_pdb_report_17246 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17246 _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 65 TRP Anomalous Consistent Suspicious Anomalous Consistent Suspicious "HE1 > HA" 1.0000 17246 1 1 1 1 65 TRP . . . . . . "HE1 > HD1" 0.9930 17246 1 1 1 1 65 TRP . . . . . . "HE1 > HZ3" 0.9924 17246 1 1 1 1 161 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17246 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 65 TRP C 175.782 . 176.12 2.01 8.6646e-01 17246 1 1 1 1 65 TRP CA 57.524 . 57.66 2.58 9.5796e-01 17246 1 1 1 1 65 TRP CB 30.184 . 30.01 2.01 9.3102e-01 17246 1 1 1 1 65 TRP H 8.340 . 8.29 0.79 9.4953e-01 17246 1 1 1 1 65 TRP HA 5.338 . 4.68 0.53 2.1442e-01 17246 1 1 1 1 65 TRP HB2 2.989 . 3.19 0.35 5.6577e-01 17246 1 1 1 1 65 TRP HB3 2.850 . 3.12 0.36 4.5325e-01 17246 1 1 1 1 65 TRP HD1 6.290 . 7.14 0.36 1.8220e-02 17246 1 1 1 1 65 TRP HE1 5.029 A 10.08 0.66 1.9630e-14 17246 1 1 1 1 65 TRP HE3 6.830 . 7.31 0.41 2.4171e-01 17246 1 1 1 1 65 TRP HZ2 6.170 S 7.28 0.33 7.6923e-04 17246 1 1 1 1 65 TRP HZ3 6.087 . 6.86 0.4 5.3298e-02 17246 1 1 1 1 65 TRP HH2 6.380 . 6.98 0.39 1.2394e-01 17246 1 1 1 1 65 TRP N 128.577 . 121.68 4.18 9.8943e-02 17246 1 1 1 1 65 TRP NE1 120.189 S 129.32 2.11 1.5082e-05 17246 1 1 1 1 161 HIS C 174.132 . 175.25 1.97 5.7037e-01 17246 1 1 1 1 161 HIS CA 56.628 . 56.52 2.31 9.6271e-01 17246 1 1 1 1 161 HIS CB 34.870 . 30.24 2.07 2.5305e-02 17246 1 1 1 1 161 HIS H 9.197 . 8.24 0.68 1.5932e-01 17246 1 1 1 1 161 HIS HA 5.079 . 4.61 0.43 2.7541e-01 17246 1 1 1 1 161 HIS HB2 2.713 . 3.1 0.36 2.8237e-01 17246 1 1 1 1 161 HIS HB3 2.634 . 3.04 0.38 2.8533e-01 17246 1 1 1 1 161 HIS HD2 7.075 . 7 0.43 8.6154e-01 17246 1 1 1 1 161 HIS HE1 7.891 . 7.95 0.48 9.0217e-01 17246 1 1 1 1 161 HIS N 123.235 . 119.69 4 3.7548e-01 17246 1 1 1 1 161 HIS ND1 244.138 A 195.02 18.51 7.9640e-03 17246 1 1 1 1 161 HIS NE2 167.440 . 182.41 14.4 2.9853e-01 17246 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 65 TRP TRP 0.2 17246 1 1 1 1 65 TRP GLU 0.2 17246 1 1 1 1 65 TRP HIS 0.19 17246 1 1 1 1 65 TRP GLN 0.16 17246 1 1 1 1 65 TRP LYS 0.1 17246 1 1 1 1 65 TRP MET 0.07 17246 1 1 1 1 65 TRP ILE 0.02 17246 1 1 1 1 65 TRP VAL 0.01 17246 1 1 1 1 161 HIS MET 0.25 17246 1 1 1 1 161 HIS GLN 0.22 17246 1 1 1 1 161 HIS GLU 0.2 17246 1 1 1 1 161 HIS LYS 0.18 17246 1 1 1 1 161 HIS TYR 0.03 17246 1 1 1 1 161 HIS HIS 0.03 17246 1 1 1 1 161 HIS VAL 0.02 17246 1 1 1 1 161 HIS TRP 0.01 17246 1 1 1 1 161 HIS PHE 0.01 17246 1 1 1 1 161 HIS ILE 0.01 17246 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17246 _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 17246 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17246 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17246 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17246 _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_