data_AVS_bmrb_pdb_report_5662 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5662 _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 5662 1 1 1 1 35 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5662 1 1 1 1 50 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 5662 1 1 1 1 35 ILE CA 65.41 . 61.59 2.78 1.6941e-01 5662 1 1 1 1 35 ILE CB 36.85 . 38.58 2.09 4.0781e-01 5662 1 1 1 1 35 ILE H 9.12 . 8.26 0.71 2.2579e-01 5662 1 1 1 1 35 ILE HA 3.26 . 4.2 0.56 9.3236e-02 5662 1 1 1 1 35 ILE HB 2.32 . 1.8 0.31 9.3461e-02 5662 1 1 1 1 35 ILE HG2 1.08 . 0.8 0.29 3.3429e-01 5662 1 1 1 1 35 ILE HG12 2.66 M 1.3 0.4 6.7386e-04 5662 1 1 1 1 35 ILE HG13 2.34 . 1.24 0.4 5.9595e-03 5662 1 1 1 1 35 ILE HD1 1.03 . 0.7 0.3 2.7133e-01 5662 1 1 1 1 35 ILE N 120.94 . 121.6 4.72 8.8879e-01 5662 1 1 1 1 50 MET CA 53.04 . 56.16 2.34 1.8242e-01 5662 1 1 1 1 50 MET CB 32.15 . 32.9 2.23 7.3663e-01 5662 1 1 1 1 50 MET H 7.12 . 8.26 0.6 5.7433e-02 5662 1 1 1 1 50 MET HA 2.6 M 4.39 0.46 9.9707e-05 5662 1 1 1 1 50 MET HB2 1.7 . 2.03 0.38 3.8516e-01 5662 1 1 1 1 50 MET HB3 1.52 . 2.01 0.36 1.7348e-01 5662 1 1 1 1 50 MET HG2 2.12 . 2.44 0.36 3.7406e-01 5662 1 1 1 1 50 MET N 121.49 . 120.1 3.88 7.2016e-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 5662 1 1 1 1 35 ILE ILE 0.66 5662 1 1 1 1 35 ILE CYS 0.14 5662 1 1 1 1 35 ILE VAL 0.13 5662 1 1 1 1 35 ILE TYR 0.02 5662 1 1 1 1 35 ILE PHE 0.02 5662 1 1 1 1 50 MET CYS 0.23 5662 1 1 1 1 50 MET MET 0.21 5662 1 1 1 1 50 MET HIS 0.12 5662 1 1 1 1 50 MET LYS 0.12 5662 1 1 1 1 50 MET ARG 0.1 5662 1 1 1 1 50 MET TRP 0.07 5662 1 1 1 1 50 MET GLN 0.05 5662 1 1 1 1 50 MET GLU 0.03 5662 1 1 1 1 50 MET PRO 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5662 _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 5662 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 5662 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5662 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5662 _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_