data_AVS_bmrb_pdb_report_18321 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18321 _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 1 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 18321 1 1 1 1 32 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HH21 > HA" 1.0000 18321 1 1 1 1 32 ARG . . . . . . "HH21 > HB2" 1.0000 18321 1 1 1 1 32 ARG . . . . . . "HH21 > HB3" 1.0000 18321 1 1 1 1 32 ARG . . . . . . "HH21 > HD2" 1.0000 18321 1 1 1 1 84 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18321 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 1 MET H 19.9722 A 8.26 0.6 7.3756e-85 18321 1 1 1 1 32 ARG C 175.8101 . 176.41 2.03 7.6760e-01 18321 1 1 1 1 32 ARG CA 56.7697 . 56.77 2.31 9.9990e-01 18321 1 1 1 1 32 ARG CB 30.0743 . 30.7 1.83 7.3242e-01 18321 1 1 1 1 32 ARG CD 43.6887 . 43.16 0.88 5.4798e-01 18321 1 1 1 1 32 ARG H 8.9554 . 8.24 0.61 2.4088e-01 18321 1 1 1 1 32 ARG HA 3.9398 . 4.3 0.46 4.3360e-01 18321 1 1 1 1 32 ARG HB2 1.7863 . 1.79 0.27 9.8907e-01 18321 1 1 1 1 32 ARG HB3 1.8618 . 1.76 0.28 7.1618e-01 18321 1 1 1 1 32 ARG HD2 3.2003 . 3.12 0.24 7.3794e-01 18321 1 1 1 1 32 ARG HH21 1.6396 A 6.81 0.48 4.6844e-27 18321 1 1 1 1 32 ARG N 123.9184 . 120.8 3.68 3.9678e-01 18321 1 1 1 1 84 LEU C 177.6518 . 176.99 1.98 7.3820e-01 18321 1 1 1 1 84 LEU CA 58.2615 . 55.62 2.13 2.1492e-01 18321 1 1 1 1 84 LEU CB 42.5445 . 42.31 1.88 9.0073e-01 18321 1 1 1 1 84 LEU CG 28.4930 . 26.78 1.1 1.1941e-01 18321 1 1 1 1 84 LEU CD1 23.5062 . 24.72 1.59 4.4523e-01 18321 1 1 1 1 84 LEU CD2 26.0391 . 24.05 1.7 2.4198e-01 18321 1 1 1 1 84 LEU H 6.9823 . 8.23 0.65 5.4916e-02 18321 1 1 1 1 84 LEU HA 1.9171 A 4.32 0.47 3.1783e-07 18321 1 1 1 1 84 LEU HB2 0.8587 . 1.61 0.34 2.7126e-02 18321 1 1 1 1 84 LEU HB3 1.7261 . 1.52 0.36 5.6698e-01 18321 1 1 1 1 84 LEU HG 0.6409 . 1.51 0.33 8.4476e-03 18321 1 1 1 1 84 LEU HD11 0.4426 . 0.75 0.28 2.7227e-01 18321 1 1 1 1 84 LEU HD12 0.4426 . 0.75 0.28 2.7227e-01 18321 1 1 1 1 84 LEU HD13 0.4426 . 0.75 0.28 2.7227e-01 18321 1 1 1 1 84 LEU HD21 0.5460 . 0.73 0.29 5.2577e-01 18321 1 1 1 1 84 LEU HD22 0.5460 . 0.73 0.29 5.2577e-01 18321 1 1 1 1 84 LEU HD23 0.5460 . 0.73 0.29 5.2577e-01 18321 1 1 1 1 84 LEU N 122.9595 . 121.86 3.9 7.7800e-01 18321 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 32 ARG ARG 0.43 18321 1 1 1 1 32 ARG CYS 0.39 18321 1 1 1 1 32 ARG GLY 0.1 18321 1 1 1 1 32 ARG LYS 0.05 18321 1 1 1 1 84 LEU CYS 0.48 18321 1 1 1 1 84 LEU ARG 0.3 18321 1 1 1 1 84 LEU LEU 0.18 18321 1 1 1 1 84 LEU GLY 0.02 18321 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18321 _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 18321 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18321 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18321 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18321 _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_