data_AVS_bmrb_pdb_report_4953 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4953 _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 4953 1 1 1 1 29 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4953 1 1 1 1 54 ALA Anomalous Consistent 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 4953 1 1 1 1 29 LYS C 169.475 M 176.46 2.05 6.5605e-04 4953 1 1 1 1 29 LYS CA 51.939 . 56.84 2.25 2.9390e-02 4953 1 1 1 1 29 LYS CB 33.721 . 32.83 1.88 6.3555e-01 4953 1 1 1 1 29 LYS CG 22.334 . 24.91 1.31 4.9251e-02 4953 1 1 1 1 29 LYS CD 26.896 . 28.78 1.39 1.7529e-01 4953 1 1 1 1 29 LYS CE 39.519 . 41.78 0.98 2.1047e-02 4953 1 1 1 1 29 LYS H 8.193 . 8.22 0.64 9.6635e-01 4953 1 1 1 1 29 LYS HA 4.515 . 4.28 0.45 6.0152e-01 4953 1 1 1 1 29 LYS HB2 1.989 . 1.79 0.25 4.2603e-01 4953 1 1 1 1 29 LYS HG2 0.858 . 1.38 0.27 5.3195e-02 4953 1 1 1 1 29 LYS N 121.867 . 121.16 4.11 8.6342e-01 4953 1 1 1 1 54 ALA C 168.735 M 177.8 2.18 3.2069e-05 4953 1 1 1 1 54 ALA CA 49.598 . 53.16 2.06 8.3787e-02 4953 1 1 1 1 54 ALA CB 20.492 . 18.9 1.85 3.8949e-01 4953 1 1 1 1 54 ALA H 7.967 . 8.2 0.6 6.9777e-01 4953 1 1 1 1 54 ALA HA 4.263 . 4.26 0.42 9.9430e-01 4953 1 1 1 1 54 ALA HB 0.903 . 1.38 0.25 5.6391e-02 4953 1 1 1 1 54 ALA N 121.934 . 123.23 3.7 7.2614e-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 4953 1 1 1 1 29 LYS ALA 0.9 4953 1 1 1 1 29 LYS MET 0.04 4953 1 1 1 1 29 LYS LYS 0.04 4953 1 1 1 1 54 ALA ALA 0.89 4953 1 1 1 1 54 ALA MET 0.07 4953 1 1 1 1 54 ALA LEU 0.01 4953 1 1 1 1 54 ALA GLY 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4953 _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 4953 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 4953 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4953 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4953 _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_