data_AVS_bmrb_pdb_report_5175 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5175 _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 5175 1 1 1 1 14 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5175 1 1 1 1 16 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5175 1 1 1 1 22 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5175 1 1 1 1 37 MET Anomalous Consistent Consistent Anomalous Consistent 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 5175 1 1 1 1 14 ARG CA 66.70 M 56.95 2.41 5.2180e-05 5175 1 1 1 1 14 ARG CB 29.62 . 30.66 1.77 5.5682e-01 5175 1 1 1 1 14 ARG H 7.91 . 8.24 0.6 5.8232e-01 5175 1 1 1 1 14 ARG HA 4.17 . 4.27 0.44 8.2021e-01 5175 1 1 1 1 14 ARG HB2 2.01 . 1.79 0.28 4.3204e-01 5175 1 1 1 1 14 ARG HB3 1.79 . 1.78 0.28 9.7151e-01 5175 1 1 1 1 14 ARG HG2 1.61 . 1.58 0.27 9.1153e-01 5175 1 1 1 1 14 ARG HG3 1.57 . 1.58 0.27 9.7046e-01 5175 1 1 1 1 14 ARG HD2 3.05 . 3.13 0.23 7.2797e-01 5175 1 1 1 1 14 ARG N 122.29 . 120.61 3.9 6.6664e-01 5175 1 1 1 1 16 LEU CA 54.48 . 55.65 2.21 5.9652e-01 5175 1 1 1 1 16 LEU CB 30.88 M 42.37 1.86 6.5158e-10 5175 1 1 1 1 16 LEU H 8.30 . 8.22 0.65 9.0205e-01 5175 1 1 1 1 16 LEU HA 4.18 . 4.32 0.47 7.6580e-01 5175 1 1 1 1 16 LEU HB2 1.87 . 1.63 0.34 4.8026e-01 5175 1 1 1 1 16 LEU HB3 1.87 . 1.57 0.36 4.0466e-01 5175 1 1 1 1 16 LEU HG 1.78 . 1.54 0.33 4.6706e-01 5175 1 1 1 1 16 LEU HD1 0.92 . 0.77 0.27 5.7851e-01 5175 1 1 1 1 16 LEU HD2 0.92 . 0.76 0.28 5.6771e-01 5175 1 1 1 1 16 LEU N 121.45 . 121.98 4.07 8.9639e-01 5175 1 1 1 1 22 ILE CA 66.00 . 61.59 2.78 1.1266e-01 5175 1 1 1 1 22 ILE CB 36.83 . 38.58 2.09 4.0241e-01 5175 1 1 1 1 22 ILE H 9.10 . 8.26 0.71 2.3677e-01 5175 1 1 1 1 22 ILE HA 3.26 . 4.2 0.56 9.3236e-02 5175 1 1 1 1 22 ILE HB 2.32 . 1.8 0.31 9.3461e-02 5175 1 1 1 1 22 ILE HG2 1.08 . 0.8 0.29 3.3429e-01 5175 1 1 1 1 22 ILE HG12 2.66 M 1.3 0.4 6.7386e-04 5175 1 1 1 1 22 ILE HG13 2.34 . 1.24 0.4 5.9595e-03 5175 1 1 1 1 22 ILE HD1 1.03 . 0.7 0.3 2.7133e-01 5175 1 1 1 1 22 ILE N 120.98 . 121.6 4.72 8.9549e-01 5175 1 1 1 1 37 MET CA 53.30 . 56.16 2.34 2.2162e-01 5175 1 1 1 1 37 MET CB 31.95 . 32.9 2.23 6.7010e-01 5175 1 1 1 1 37 MET H 7.12 . 8.26 0.6 5.7433e-02 5175 1 1 1 1 37 MET HA 2.60 M 4.39 0.46 9.9707e-05 5175 1 1 1 1 37 MET HB2 1.71 . 2.03 0.38 3.9973e-01 5175 1 1 1 1 37 MET HB3 1.52 . 2.01 0.36 1.7348e-01 5175 1 1 1 1 37 MET HG2 2.12 . 2.44 0.36 3.7406e-01 5175 1 1 1 1 37 MET HG3 2.12 . 2.41 0.4 4.6845e-01 5175 1 1 1 1 37 MET N 121.50 . 120.1 3.88 7.1823e-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 5175 1 1 1 1 14 ARG ILE 0.42 5175 1 1 1 1 14 ARG VAL 0.35 5175 1 1 1 1 14 ARG PRO 0.14 5175 1 1 1 1 14 ARG CYS 0.06 5175 1 1 1 1 14 ARG TRP 0.01 5175 1 1 1 1 16 LEU HIS 0.16 5175 1 1 1 1 16 LEU CYS 0.15 5175 1 1 1 1 16 LEU ARG 0.14 5175 1 1 1 1 16 LEU MET 0.13 5175 1 1 1 1 16 LEU TRP 0.11 5175 1 1 1 1 16 LEU GLN 0.1 5175 1 1 1 1 16 LEU GLU 0.09 5175 1 1 1 1 16 LEU LYS 0.08 5175 1 1 1 1 22 ILE ILE 0.66 5175 1 1 1 1 22 ILE VAL 0.15 5175 1 1 1 1 22 ILE CYS 0.13 5175 1 1 1 1 22 ILE TYR 0.02 5175 1 1 1 1 22 ILE PHE 0.01 5175 1 1 1 1 37 MET CYS 0.21 5175 1 1 1 1 37 MET MET 0.2 5175 1 1 1 1 37 MET HIS 0.13 5175 1 1 1 1 37 MET LYS 0.12 5175 1 1 1 1 37 MET ARG 0.11 5175 1 1 1 1 37 MET TRP 0.08 5175 1 1 1 1 37 MET GLN 0.05 5175 1 1 1 1 37 MET GLU 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5175 _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 5175 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 5175 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5175 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5175 _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_