data_AVS_bmrb_pdb_report_5797 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5797 _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 5797 1 1 1 1 41 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5797 1 1 1 1 62 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5797 1 1 1 1 63 ALA Anomalous Consistent Consistent Consistent Anomalous Suspicious . . 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 5797 1 1 1 1 41 MET C 181.40 M 176.3 2.13 1.6649e-02 5797 1 1 1 1 41 MET CA 59.80 . 56.16 2.34 1.1981e-01 5797 1 1 1 1 41 MET CB 32.00 . 32.9 2.23 6.8652e-01 5797 1 1 1 1 41 MET H 8.46 . 8.26 0.6 7.3888e-01 5797 1 1 1 1 41 MET HA 4.11 . 4.39 0.46 5.4273e-01 5797 1 1 1 1 41 MET HB2 2.04 . 2.03 0.38 9.7901e-01 5797 1 1 1 1 41 MET HB3 2.03 . 2.01 0.36 9.5570e-01 5797 1 1 1 1 41 MET HG2 2.17 . 2.44 0.36 4.5325e-01 5797 1 1 1 1 41 MET N 116.50 . 120.1 3.88 3.5349e-01 5797 1 1 1 1 62 ASP C 181.90 M 176.41 1.77 1.9242e-03 5797 1 1 1 1 62 ASP CA 61.10 M 54.52 2.1 1.7283e-03 5797 1 1 1 1 62 ASP CB 43.20 . 40.7 1.67 1.3439e-01 5797 1 1 1 1 62 ASP H 9.23 . 8.33 0.57 1.1435e-01 5797 1 1 1 1 62 ASP HA 3.92 . 4.61 0.31 2.6027e-02 5797 1 1 1 1 62 ASP HB2 2.20 . 2.74 0.29 6.2594e-02 5797 1 1 1 1 62 ASP HB3 2.64 . 2.7 0.29 8.3609e-01 5797 1 1 1 1 62 ASP N 129.10 . 120.73 4.2 4.6277e-02 5797 1 1 1 1 63 ALA C 185.20 M 177.8 2.18 6.8755e-04 5797 1 1 1 1 63 ALA CA 56.30 . 53.16 2.06 1.2744e-01 5797 1 1 1 1 63 ALA CB 18.10 . 18.9 1.85 6.6543e-01 5797 1 1 1 1 63 ALA H 9.52 . 8.2 0.6 2.7807e-02 5797 1 1 1 1 63 ALA HA 3.88 . 4.26 0.42 3.6559e-01 5797 1 1 1 1 63 ALA HB 1.33 . 1.38 0.25 8.4148e-01 5797 1 1 1 1 63 ALA N 108.90 S 123.23 3.7 1.0752e-04 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 5797 1 1 1 1 41 MET CYS 0.19 5797 1 1 1 1 41 MET VAL 0.16 5797 1 1 1 1 41 MET TRP 0.13 5797 1 1 1 1 41 MET LYS 0.09 5797 1 1 1 1 41 MET ARG 0.09 5797 1 1 1 1 41 MET GLU 0.08 5797 1 1 1 1 41 MET MET 0.07 5797 1 1 1 1 41 MET HIS 0.05 5797 1 1 1 1 41 MET ILE 0.03 5797 1 1 1 1 41 MET GLN 0.03 5797 1 1 1 1 41 MET PRO 0.02 5797 1 1 1 1 62 ASP CYS 0.22 5797 1 1 1 1 62 ASP ARG 0.21 5797 1 1 1 1 62 ASP PHE 0.15 5797 1 1 1 1 62 ASP GLY 0.12 5797 1 1 1 1 62 ASP TYR 0.09 5797 1 1 1 1 62 ASP ILE 0.08 5797 1 1 1 1 62 ASP LYS 0.05 5797 1 1 1 1 62 ASP LEU 0.04 5797 1 1 1 1 63 ALA MET 0.64 5797 1 1 1 1 63 ALA ALA 0.19 5797 1 1 1 1 63 ALA ILE 0.09 5797 1 1 1 1 63 ALA CYS 0.03 5797 1 1 1 1 63 ALA VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5797 _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 5797 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 5797 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5797 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5797 _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_