data_AVS_bmrb_pdb_report_18180 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18180 _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 26 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 18180 1 1 1 1 164 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18180 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 26 HIS C 177.274 . 175.25 1.97 3.0423e-01 18180 1 1 1 1 26 HIS CA 58.822 . 56.52 2.31 3.1899e-01 18180 1 1 1 1 26 HIS CB 32.841 . 30.24 2.07 2.0893e-01 18180 1 1 1 1 26 HIS CD2 118.376 . 120.49 3.42 5.3649e-01 18180 1 1 1 1 26 HIS CE1 137.068 . 137.71 2.12 7.6202e-01 18180 1 1 1 1 26 HIS H 8.460 . 8.24 0.68 7.4629e-01 18180 1 1 1 1 26 HIS HA 4.209 . 4.61 0.43 3.5105e-01 18180 1 1 1 1 26 HIS HB2 2.705 . 3.1 0.36 2.7254e-01 18180 1 1 1 1 26 HIS HB3 2.025 . 3.04 0.38 7.5614e-03 18180 1 1 1 1 26 HIS HD2 7.085 . 7 0.43 8.4330e-01 18180 1 1 1 1 26 HIS HE1 7.741 . 7.95 0.48 6.6326e-01 18180 1 1 1 1 26 HIS N 123.319 . 119.69 4 3.6427e-01 18180 1 1 1 1 26 HIS ND1 250.728 A 195.02 18.51 2.6158e-03 18180 1 1 1 1 26 HIS NE2 165.385 . 182.41 14.4 2.3709e-01 18180 1 1 1 1 164 LEU C 177.314 . 176.99 1.98 8.7002e-01 18180 1 1 1 1 164 LEU CA 50.961 . 55.62 2.13 2.8719e-02 18180 1 1 1 1 164 LEU CB 42.963 . 42.31 1.88 7.2834e-01 18180 1 1 1 1 164 LEU CG 26.770 . 26.78 1.1 9.9275e-01 18180 1 1 1 1 164 LEU H 9.080 . 8.23 0.65 1.9098e-01 18180 1 1 1 1 164 LEU HA 5.481 . 4.32 0.47 1.3503e-02 18180 1 1 1 1 164 LEU HB2 3.208 A 1.61 0.34 2.6016e-06 18180 1 1 1 1 164 LEU HB3 2.907 S 1.52 0.36 1.1679e-04 18180 1 1 1 1 164 LEU HG 1.540 . 1.51 0.33 9.2757e-01 18180 1 1 1 1 164 LEU N 122.206 . 121.86 3.9 9.2931e-01 18180 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 26 HIS CYS 0.48 18180 1 1 1 1 26 HIS HIS 0.27 18180 1 1 1 1 26 HIS TRP 0.23 18180 1 1 1 1 26 HIS TYR 0.01 18180 1 1 1 1 164 LEU LEU 0.43 18180 1 1 1 1 164 LEU ARG 0.21 18180 1 1 1 1 164 LEU GLY 0.18 18180 1 1 1 1 164 LEU CYS 0.13 18180 1 1 1 1 164 LEU LYS 0.01 18180 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18180 _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 18180 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18180 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18180 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18180 _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_