data_AVS_bmrb_pdb_report_19876 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 19876 _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 1 115 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 19876 1 1 1 1 115 LYS . . . . . . "HE3 > HB2" 0.9970 19876 1 1 1 1 115 LYS . . . . . . "HE2 > HB3" 0.9957 19876 1 1 1 1 115 LYS . . . . . . "HE3 > HB3" 0.9974 19876 1 1 1 1 120 ARG Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 19876 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 1 115 LYS C 176.952 . 176.64 2 8.7603e-01 19876 1 1 1 1 115 LYS CA 60.520 . 56.95 2.2 1.0465e-01 19876 1 1 1 1 115 LYS CB 30.340 . 32.79 1.78 1.6870e-01 19876 1 1 1 1 115 LYS CG 23.056 . 24.89 1.13 1.0459e-01 19876 1 1 1 1 115 LYS CD 29.569 . 28.96 1.08 5.7283e-01 19876 1 1 1 1 115 LYS CE 39.962 . 41.89 0.82 1.8712e-02 19876 1 1 1 1 115 LYS H 8.258 . 8.19 0.6 9.0977e-01 19876 1 1 1 1 115 LYS HA 3.051 . 4.27 0.44 5.5978e-03 19876 1 1 1 1 115 LYS HB2 1.280 . 1.78 0.25 4.5500e-02 19876 1 1 1 1 115 LYS HB3 1.280 . 1.74 0.27 8.8436e-02 19876 1 1 1 1 115 LYS HG2 0.257 S 1.37 0.26 1.8625e-05 19876 1 1 1 1 115 LYS HG3 0.150 S 1.35 0.28 1.8215e-05 19876 1 1 1 1 115 LYS HD2 0.391 S 1.61 0.22 3.0091e-08 19876 1 1 1 1 115 LYS HD3 0.312 S 1.6 0.22 4.7832e-09 19876 1 1 1 1 115 LYS HE2 0.500 A 2.92 0.19 3.6903e-37 19876 1 1 1 1 115 LYS HE3 0.500 A 2.91 0.2 1.9395e-33 19876 1 1 1 1 115 LYS N 122.265 . 121.05 3.77 7.4724e-01 19876 1 1 1 1 120 ARG C 177.785 . 176.41 2.03 4.9819e-01 19876 1 1 1 1 120 ARG CA 59.342 . 56.77 2.31 2.6553e-01 19876 1 1 1 1 120 ARG CB 29.798 . 30.7 1.83 6.2209e-01 19876 1 1 1 1 120 ARG CG 27.953 . 27.21 1.2 5.3581e-01 19876 1 1 1 1 120 ARG CD 43.328 . 43.16 0.88 8.4860e-01 19876 1 1 1 1 120 ARG CZ 128.096 A 159.97 2.95 3.2686e-27 19876 1 1 1 1 120 ARG H 7.865 . 8.24 0.61 5.3872e-01 19876 1 1 1 1 120 ARG HA 4.006 . 4.3 0.46 5.2274e-01 19876 1 1 1 1 120 ARG HB2 1.796 . 1.79 0.27 9.8227e-01 19876 1 1 1 1 120 ARG HB3 1.680 . 1.76 0.28 7.7510e-01 19876 1 1 1 1 120 ARG HG2 1.693 . 1.57 0.27 6.4871e-01 19876 1 1 1 1 120 ARG HG3 1.467 . 1.54 0.29 8.0125e-01 19876 1 1 1 1 120 ARG HD2 3.073 . 3.12 0.24 8.4474e-01 19876 1 1 1 1 120 ARG HD3 3.033 . 3.1 0.26 7.9664e-01 19876 1 1 1 1 120 ARG N 121.726 . 120.8 3.68 8.0133e-01 19876 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 1 115 LYS CYS 0.96 19876 1 1 1 1 115 LYS LYS 0.03 19876 1 1 1 1 120 ARG CYS 0.86 19876 1 1 1 1 120 ARG GLY 0.13 19876 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 19876 _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 19876 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 19876 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 19876 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 19876 _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_