data_AVS_bmrb_pdb_report_11333 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11333 _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 42 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11333 1 1 1 1 43 HIS Anomalous Consistent Suspicious Suspicious Anomalous Consistent "HA > HB2" 0.9926 11333 1 1 1 1 43 HIS . . . . . . "HA > HB3" 0.9952 11333 1 1 1 1 67 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 11333 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 11333 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 42 CYS C 177.395 . 174.78 1.99 1.8882e-01 11333 1 1 1 1 42 CYS CA 66.648 A 57.43 3.41 6.8670e-03 11333 1 1 1 1 42 CYS CB 28.879 . 34.15 6.77 4.3623e-01 11333 1 1 1 1 42 CYS H 8.925 . 8.42 0.66 4.4418e-01 11333 1 1 1 1 42 CYS HA 4.136 . 4.73 0.57 2.9736e-01 11333 1 1 1 1 42 CYS HB2 3.396 . 2.95 0.43 2.9964e-01 11333 1 1 1 1 42 CYS HB3 3.346 . 2.98 0.45 4.1603e-01 11333 1 1 1 1 42 CYS N 126.650 . 119.95 4.79 1.6189e-01 11333 1 1 1 1 43 HIS C 176.327 . 175.19 2.14 5.9520e-01 11333 1 1 1 1 43 HIS CA 58.923 . 56.37 2.4 2.8744e-01 11333 1 1 1 1 43 HIS CB 28.066 . 29.95 2.15 3.8088e-01 11333 1 1 1 1 43 HIS CD2 126.771 . 119.84 3.3 3.5702e-02 11333 1 1 1 1 43 HIS CE1 141.061 A 136.05 3.58 1.6160e-01 11333 1 1 1 1 43 HIS H 7.607 . 8.25 0.74 3.8489e-01 11333 1 1 1 1 43 HIS HA 1.966 S 4.62 0.51 1.9513e-07 11333 1 1 1 1 43 HIS HB2 2.360 . 3.12 0.43 7.7154e-02 11333 1 1 1 1 43 HIS HB3 3.091 . 3.11 0.45 9.6632e-01 11333 1 1 1 1 43 HIS HD2 6.504 . 7.08 0.5 2.4932e-01 11333 1 1 1 1 43 HIS HE1 7.278 . 8.08 0.57 1.5942e-01 11333 1 1 1 1 43 HIS N 117.433 . 119.44 4.52 6.5702e-01 11333 1 1 1 1 67 LEU C 175.645 . 176.97 2.09 5.2610e-01 11333 1 1 1 1 67 LEU CA 54.966 . 55.65 2.21 7.5694e-01 11333 1 1 1 1 67 LEU CB 42.218 . 42.37 1.86 9.3487e-01 11333 1 1 1 1 67 LEU CG 27.166 . 26.77 1.25 7.5140e-01 11333 1 1 1 1 67 LEU CD1 23.917 . 24.73 1.71 6.3447e-01 11333 1 1 1 1 67 LEU CD2 25.951 . 24.1 1.78 2.9839e-01 11333 1 1 1 1 67 LEU H 9.000 . 8.22 0.65 2.3014e-01 11333 1 1 1 1 67 LEU HA 4.932 . 4.32 0.47 1.9287e-01 11333 1 1 1 1 67 LEU HB2 1.787 . 1.63 0.34 6.4425e-01 11333 1 1 1 1 67 LEU HB3 1.556 . 1.57 0.36 9.6898e-01 11333 1 1 1 1 67 LEU HG 1.462 . 1.54 0.33 8.1315e-01 11333 1 1 1 1 67 LEU HD11 0.735 . 0.77 0.27 8.9686e-01 11333 1 1 1 1 67 LEU HD12 0.735 . 0.77 0.27 8.9686e-01 11333 1 1 1 1 67 LEU HD13 0.735 . 0.77 0.27 8.9686e-01 11333 1 1 1 1 67 LEU HD21 0.823 . 0.76 0.28 8.2198e-01 11333 1 1 1 1 67 LEU HD22 0.823 . 0.76 0.28 8.2198e-01 11333 1 1 1 1 67 LEU HD23 0.823 . 0.76 0.28 8.2198e-01 11333 1 1 1 1 67 LEU N 136.550 A 121.98 4.07 3.4379e-04 11333 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 42 CYS ILE 0.58 11333 1 1 1 1 42 CYS VAL 0.19 11333 1 1 1 1 42 CYS PRO 0.14 11333 1 1 1 1 42 CYS CYS 0.06 11333 1 1 1 1 43 HIS CYS 0.88 11333 1 1 1 1 43 HIS HIS 0.11 11333 1 1 1 1 67 LEU LEU 0.55 11333 1 1 1 1 67 LEU CYS 0.27 11333 1 1 1 1 67 LEU ARG 0.12 11333 1 1 1 1 67 LEU GLY 0.01 11333 1 1 1 1 67 LEU ALA 0.01 11333 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11333 _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 11333 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11333 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11333 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11333 _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_