data_AVS_bmrb_pdb_report_5317 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5317 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5317 1 1 1 1 53 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB3" 0.9951 5317 1 1 1 1 60 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5317 1 1 1 1 53 ARG C 175.6 . 176.49 2.16 6.8031e-01 5317 1 1 1 1 53 ARG CA 54.8 . 56.95 2.41 3.7233e-01 5317 1 1 1 1 53 ARG CB 27.2 . 30.66 1.77 5.0606e-02 5317 1 1 1 1 53 ARG H 7.97 . 8.24 0.6 6.5271e-01 5317 1 1 1 1 53 ARG HA 3.68 . 4.27 0.44 1.7995e-01 5317 1 1 1 1 53 ARG HB2 0.79 S 1.79 0.28 3.5504e-04 5317 1 1 1 1 53 ARG HB3 1.30 . 1.78 0.28 8.6476e-02 5317 1 1 1 1 53 ARG HG2 -0.30 S 1.58 0.27 3.3319e-12 5317 1 1 1 1 53 ARG HG3 0.67 S 1.58 0.27 7.5067e-04 5317 1 1 1 1 53 ARG HD2 0.83 M 3.13 0.23 1.5240e-23 5317 1 1 1 1 53 ARG HD3 2.58 . 3.13 0.22 1.2419e-02 5317 1 1 1 1 53 ARG HE 8.08 . 7.32 0.52 1.4387e-01 5317 1 1 1 1 53 ARG N 122.2 . 120.61 3.9 6.8350e-01 5317 1 1 1 1 53 ARG NE 86.3 . 89.8 12.83 7.8501e-01 5317 1 1 1 1 60 LEU C 174.1 . 176.97 2.09 1.6969e-01 5317 1 1 1 1 60 LEU CA 56.2 . 55.65 2.21 8.0346e-01 5317 1 1 1 1 60 LEU CB 30.4 M 42.37 1.86 1.2308e-10 5317 1 1 1 1 60 LEU H 7.80 . 8.22 0.65 5.1818e-01 5317 1 1 1 1 60 LEU HA 4.17 . 4.32 0.47 7.4961e-01 5317 1 1 1 1 60 LEU HB2 1.55 . 1.63 0.34 8.1398e-01 5317 1 1 1 1 60 LEU HB3 1.55 . 1.57 0.36 9.5570e-01 5317 1 1 1 1 60 LEU HG 1.66 . 1.54 0.33 7.1613e-01 5317 1 1 1 1 60 LEU HD1 0.75 . 0.77 0.27 9.4095e-01 5317 1 1 1 1 60 LEU HD2 0.75 . 0.76 0.28 9.7151e-01 5317 1 1 1 1 60 LEU N 118.1 . 121.98 4.07 3.4043e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5317 1 1 1 1 53 ARG LEU 0.34 5317 1 1 1 1 53 ARG GLN 0.17 5317 1 1 1 1 53 ARG HIS 0.13 5317 1 1 1 1 53 ARG LYS 0.13 5317 1 1 1 1 53 ARG TRP 0.08 5317 1 1 1 1 53 ARG GLU 0.05 5317 1 1 1 1 53 ARG ARG 0.03 5317 1 1 1 1 53 ARG ILE 0.01 5317 1 1 1 1 53 ARG MET 0.01 5317 1 1 1 1 60 LEU HIS 0.17 5317 1 1 1 1 60 LEU ARG 0.16 5317 1 1 1 1 60 LEU TRP 0.15 5317 1 1 1 1 60 LEU GLU 0.15 5317 1 1 1 1 60 LEU GLN 0.14 5317 1 1 1 1 60 LEU MET 0.09 5317 1 1 1 1 60 LEU LYS 0.08 5317 1 1 1 1 60 LEU ILE 0.01 5317 1 1 1 1 60 LEU VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5317 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 5317 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 5317 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5317 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5317 _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_