data_AVS_bmrb_pdb_report_5499 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5499 _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 5499 1 1 1 1 14 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5499 1 1 1 1 73 VAL 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 5499 1 1 1 1 14 LYS C 175.100 . 176.46 2.05 5.0707e-01 5499 1 1 1 1 14 LYS CA 55.1100 . 56.84 2.25 4.4196e-01 5499 1 1 1 1 14 LYS CB 36.1000 . 32.83 1.88 8.1971e-02 5499 1 1 1 1 14 LYS CG 23.0600 . 24.91 1.31 1.5789e-01 5499 1 1 1 1 14 LYS CD 29.5800 . 28.78 1.39 5.6493e-01 5499 1 1 1 1 14 LYS CE 42.6300 . 41.78 0.98 3.8575e-01 5499 1 1 1 1 14 LYS H 8.7170 . 8.22 0.64 4.3742e-01 5499 1 1 1 1 14 LYS HA 4.6310 . 4.28 0.45 4.3539e-01 5499 1 1 1 1 14 LYS HB2 1.2010 . 1.79 0.25 1.8473e-02 5499 1 1 1 1 14 LYS HB3 1.6060 . 1.78 0.26 5.0335e-01 5499 1 1 1 1 14 LYS HG2 0.7820 . 1.38 0.27 2.6773e-02 5499 1 1 1 1 14 LYS HG3 0.8470 . 1.37 0.29 7.1318e-02 5499 1 1 1 1 14 LYS HD2 -0.2430 M 1.61 0.25 1.2441e-13 5499 1 1 1 1 14 LYS HD3 0.6980 S 1.61 0.25 2.6429e-04 5499 1 1 1 1 14 LYS HE2 2.5290 . 2.93 0.2 4.4963e-02 5499 1 1 1 1 14 LYS HE3 2.3080 . 2.93 0.2 1.8709e-03 5499 1 1 1 1 14 LYS N 120.200 . 121.16 4.11 8.1531e-01 5499 1 1 1 1 73 VAL CA 70.0200 M 62.48 3.04 1.3129e-02 5499 1 1 1 1 73 VAL CB 30.7000 . 32.66 1.91 3.0481e-01 5499 1 1 1 1 73 VAL CG1 21.3800 . 21.38 1.53 1.0000e+00 5499 1 1 1 1 73 VAL CG2 24.5500 . 21.31 1.76 6.5635e-02 5499 1 1 1 1 73 VAL H 8.3240 . 8.29 0.71 9.6181e-01 5499 1 1 1 1 73 VAL HA 3.7350 . 4.16 0.57 4.5590e-01 5499 1 1 1 1 73 VAL HB 2.2530 . 1.99 0.33 4.2547e-01 5499 1 1 1 1 73 VAL HG1 0.9640 . 0.84 0.27 6.4605e-01 5499 1 1 1 1 73 VAL HG2 1.0680 . 0.83 0.29 4.1182e-01 5499 1 1 1 1 73 VAL N 121.100 . 121.02 4.96 9.8713e-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 5499 1 1 1 1 14 LYS CYS 0.58 5499 1 1 1 1 14 LYS LYS 0.18 5499 1 1 1 1 14 LYS ARG 0.07 5499 1 1 1 1 14 LYS MET 0.06 5499 1 1 1 1 14 LYS GLY 0.04 5499 1 1 1 1 14 LYS ALA 0.03 5499 1 1 1 1 73 VAL VAL 0.97 5499 1 1 1 1 73 VAL CYS 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5499 _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 5499 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 5499 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5499 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5499 _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_