data_AVS_bmrb_pdb_report_4265 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4265 _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 23 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4265 1 1 1 1 170 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4265 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 23 ALA C 179.13 . 177.74 2.13 5.1403e-01 4265 1 1 1 1 23 ALA CA 56.87 . 53.14 1.98 5.9587e-02 4265 1 1 1 1 23 ALA CB 19.27 . 19.01 1.83 8.8702e-01 4265 1 1 1 1 23 ALA H 11.58 A 8.2 0.6 1.7676e-08 4265 1 1 1 1 23 ALA HA 4.12 . 4.26 0.44 7.5035e-01 4265 1 1 1 1 23 ALA HB1 1.68 . 1.35 0.26 2.0436e-01 4265 1 1 1 1 23 ALA HB2 1.68 . 1.35 0.26 2.0436e-01 4265 1 1 1 1 23 ALA HB3 1.68 . 1.35 0.26 2.0436e-01 4265 1 1 1 1 23 ALA N 133.66 . 123.23 3.54 3.2157e-03 4265 1 1 1 1 170 VAL C 177.87 . 175.62 1.9 2.3633e-01 4265 1 1 1 1 170 VAL CA 68.50 . 62.49 2.86 3.5606e-02 4265 1 1 1 1 170 VAL CB 31.71 . 32.73 1.79 5.6879e-01 4265 1 1 1 1 170 VAL CG1 23.94 . 21.49 1.36 7.1629e-02 4265 1 1 1 1 170 VAL CG2 22.90 . 21.26 1.56 2.9313e-01 4265 1 1 1 1 170 VAL H 7.78 . 8.29 0.67 4.4654e-01 4265 1 1 1 1 170 VAL HA 3.48 . 4.19 0.58 2.2090e-01 4265 1 1 1 1 170 VAL HB 2.04 . 1.98 0.32 8.5127e-01 4265 1 1 1 1 170 VAL HG11 0.86 . 0.83 0.26 9.0814e-01 4265 1 1 1 1 170 VAL HG12 0.86 . 0.83 0.26 9.0814e-01 4265 1 1 1 1 170 VAL HG13 0.86 . 0.83 0.26 9.0814e-01 4265 1 1 1 1 170 VAL HG21 3.32 A 0.8 0.28 2.2572e-19 4265 1 1 1 1 170 VAL HG22 3.32 A 0.8 0.28 2.2572e-19 4265 1 1 1 1 170 VAL HG23 3.32 A 0.8 0.28 2.2572e-19 4265 1 1 1 1 170 VAL N 120.47 . 121.14 4.54 8.8268e-01 4265 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 23 ALA MET 0.45 4265 1 1 1 1 23 ALA ALA 0.21 4265 1 1 1 1 23 ALA ILE 0.11 4265 1 1 1 1 23 ALA CYS 0.1 4265 1 1 1 1 23 ALA VAL 0.08 4265 1 1 1 1 23 ALA LEU 0.02 4265 1 1 1 1 23 ALA THR 0.01 4265 1 1 1 1 170 VAL VAL 0.86 4265 1 1 1 1 170 VAL CYS 0.13 4265 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4265 _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 4265 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4265 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4265 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4265 _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_