data_AVS_bmrb_pdb_report_16163 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16163 _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 60 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE22 > HA" 0.9976 16163 1 1 1 1 62 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16163 1 1 1 1 72 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16163 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 60 GLN C 172.908 . 176.39 1.96 7.5646e-02 16163 1 1 1 1 60 GLN CA 53.492 . 56.62 2.19 1.5320e-01 16163 1 1 1 1 60 GLN CB 30.340 . 29.1 1.97 5.2906e-01 16163 1 1 1 1 60 GLN CG 30.591 . 33.72 1.1 4.4475e-03 16163 1 1 1 1 60 GLN H 7.498 . 8.22 0.62 2.4421e-01 16163 1 1 1 1 60 GLN HA 4.291 . 4.28 0.44 9.8006e-01 16163 1 1 1 1 60 GLN HB2 1.367 . 2.05 0.28 1.4716e-02 16163 1 1 1 1 60 GLN HB3 1.455 . 2.04 0.29 4.3670e-02 16163 1 1 1 1 60 GLN HG2 0.365 S 2.32 0.29 1.5689e-11 16163 1 1 1 1 60 GLN HG3 1.131 S 2.32 0.29 4.1315e-05 16163 1 1 1 1 60 GLN HE21 5.766 . 7.17 0.46 2.2719e-03 16163 1 1 1 1 60 GLN HE22 4.212 A 7.07 0.49 5.4553e-09 16163 1 1 1 1 60 GLN N 120.550 . 119.92 4.01 8.7516e-01 16163 1 1 1 1 60 GLN NE2 107.435 . 111.81 2.2 4.6741e-02 16163 1 1 1 1 62 TRP C 178.609 . 176.1 1.89 1.8434e-01 16163 1 1 1 1 62 TRP CA 57.200 . 57.71 2.65 8.4739e-01 16163 1 1 1 1 62 TRP CB 29.155 . 30.16 2.19 6.4630e-01 16163 1 1 1 1 62 TRP CD1 130.513 A 126.16 1.76 1.3387e-02 16163 1 1 1 1 62 TRP CE3 120.461 . 120.38 1.5 9.5694e-01 16163 1 1 1 1 62 TRP CZ2 114.511 . 114.19 1.09 7.6838e-01 16163 1 1 1 1 62 TRP CZ3 121.785 . 121.57 1.76 9.0277e-01 16163 1 1 1 1 62 TRP CH2 123.407 . 123.75 1.34 7.9797e-01 16163 1 1 1 1 62 TRP H 8.999 . 8.35 0.84 4.3975e-01 16163 1 1 1 1 62 TRP HA 4.578 . 4.74 0.55 7.6834e-01 16163 1 1 1 1 62 TRP HB2 3.315 . 3.22 0.36 7.9187e-01 16163 1 1 1 1 62 TRP HB3 2.891 . 3.18 0.36 4.2210e-01 16163 1 1 1 1 62 TRP HD1 7.319 . 7.16 0.34 6.4004e-01 16163 1 1 1 1 62 TRP HE1 10.057 . 10.13 0.53 8.9045e-01 16163 1 1 1 1 62 TRP HE3 5.740 . 7.17 1.03 1.6503e-01 16163 1 1 1 1 62 TRP HZ2 7.338 . 7.14 0.89 8.2395e-01 16163 1 1 1 1 62 TRP HZ3 6.266 . 6.68 1.02 6.8483e-01 16163 1 1 1 1 62 TRP HH2 6.872 . 6.82 0.94 9.5588e-01 16163 1 1 1 1 62 TRP N 129.134 . 121.87 4.58 1.1273e-01 16163 1 1 1 1 62 TRP NE1 129.579 . 129.48 2.56 9.6915e-01 16163 1 1 1 1 72 LYS C 174.268 . 176.46 2.05 2.8495e-01 16163 1 1 1 1 72 LYS CA 53.864 . 56.84 2.25 1.8595e-01 16163 1 1 1 1 72 LYS CB 33.242 . 32.83 1.88 8.2653e-01 16163 1 1 1 1 72 LYS CG 23.439 . 24.91 1.31 2.6148e-01 16163 1 1 1 1 72 LYS CD 27.526 . 28.78 1.39 3.6697e-01 16163 1 1 1 1 72 LYS CE 42.070 . 41.78 0.98 7.6729e-01 16163 1 1 1 1 72 LYS H 5.086 A 8.22 0.64 9.7373e-07 16163 1 1 1 1 72 LYS HA 3.719 . 4.28 0.45 2.1252e-01 16163 1 1 1 1 72 LYS HB2 1.148 . 1.79 0.25 1.0229e-02 16163 1 1 1 1 72 LYS HB3 0.104 S 1.78 0.26 1.1472e-10 16163 1 1 1 1 72 LYS HG2 -0.305 S 1.38 0.27 4.3550e-10 16163 1 1 1 1 72 LYS HG3 -0.404 S 1.37 0.29 9.5209e-10 16163 1 1 1 1 72 LYS HD2 0.751 S 1.61 0.25 5.9037e-04 16163 1 1 1 1 72 LYS HD3 0.661 S 1.61 0.25 1.4705e-04 16163 1 1 1 1 72 LYS HE2 2.448 . 2.93 0.2 1.5953e-02 16163 1 1 1 1 72 LYS HE3 2.394 . 2.93 0.2 7.3622e-03 16163 1 1 1 1 72 LYS N 112.499 . 121.16 4.11 3.5092e-02 16163 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 60 GLN CYS 0.41 16163 1 1 1 1 60 GLN MET 0.27 16163 1 1 1 1 60 GLN LYS 0.16 16163 1 1 1 1 60 GLN ARG 0.13 16163 1 1 1 1 60 GLN GLN 0.01 16163 1 1 1 1 62 TRP CYS 0.57 16163 1 1 1 1 62 TRP TRP 0.27 16163 1 1 1 1 62 TRP HIS 0.14 16163 1 1 1 1 72 LYS CYS 0.36 16163 1 1 1 1 72 LYS LYS 0.35 16163 1 1 1 1 72 LYS ARG 0.2 16163 1 1 1 1 72 LYS ALA 0.02 16163 1 1 1 1 72 LYS MET 0.01 16163 1 1 1 1 72 LYS GLY 0.01 16163 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16163 _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.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 16163 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16163 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16163 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16163 _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_