data_AVS_bmrb_pdb_report_6731 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6731 _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 6731 1 1 1 1 40 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6731 1 1 1 1 59 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6731 1 1 1 1 60 LYS Anomalous Consistent Consistent Anomalous Consistent 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 6731 1 1 1 1 40 TRP C 180.597 . 176.1 1.89 1.7342e-02 6731 1 1 1 1 40 TRP CA 59.217 . 57.71 2.65 5.6957e-01 6731 1 1 1 1 40 TRP CB 29.755 . 30.16 2.19 8.5328e-01 6731 1 1 1 1 40 TRP CD1 130.127 M 126.16 1.76 2.4198e-02 6731 1 1 1 1 40 TRP CE3 129.297 M 120.38 1.5 2.7702e-09 6731 1 1 1 1 40 TRP CZ2 114.933 . 114.19 1.09 4.9546e-01 6731 1 1 1 1 40 TRP CH2 123.879 . 123.75 1.34 9.2331e-01 6731 1 1 1 1 40 TRP H 8.298 . 8.35 0.84 9.5064e-01 6731 1 1 1 1 40 TRP HA 4.562 . 4.74 0.55 7.4621e-01 6731 1 1 1 1 40 TRP HB2 3.213 . 3.22 0.36 9.8449e-01 6731 1 1 1 1 40 TRP HB3 3.462 . 3.18 0.36 4.3343e-01 6731 1 1 1 1 40 TRP HD1 7.383 . 7.16 0.34 5.1190e-01 6731 1 1 1 1 40 TRP HE1 10.214 . 10.13 0.53 8.7407e-01 6731 1 1 1 1 40 TRP HE3 7.152 . 7.17 1.03 9.8606e-01 6731 1 1 1 1 40 TRP HZ2 7.427 . 7.14 0.89 7.4709e-01 6731 1 1 1 1 40 TRP HH2 6.902 . 6.82 0.94 9.3049e-01 6731 1 1 1 1 40 TRP N 116.867 . 121.87 4.58 2.7468e-01 6731 1 1 1 1 40 TRP NE1 128.891 . 129.48 2.56 8.1803e-01 6731 1 1 1 1 59 ARG C 175.117 . 176.49 2.16 5.2501e-01 6731 1 1 1 1 59 ARG CA 54.428 . 56.95 2.41 2.9534e-01 6731 1 1 1 1 59 ARG CB 36.383 . 30.66 1.77 1.2235e-03 6731 1 1 1 1 59 ARG CG 28.397 . 27.31 1.65 5.1003e-01 6731 1 1 1 1 59 ARG CD 43.626 . 43.1 1.1 6.3252e-01 6731 1 1 1 1 59 ARG H 9.527 . 8.24 0.6 3.1953e-02 6731 1 1 1 1 59 ARG HA 6.090 M 4.27 0.44 3.5285e-05 6731 1 1 1 1 59 ARG HB2 1.571 . 1.79 0.28 4.3413e-01 6731 1 1 1 1 59 ARG HB3 1.720 . 1.78 0.28 8.3032e-01 6731 1 1 1 1 59 ARG HG2 1.597 . 1.58 0.27 9.4980e-01 6731 1 1 1 1 59 ARG HG3 1.600 . 1.58 0.27 9.4095e-01 6731 1 1 1 1 59 ARG HD2 3.073 . 3.13 0.23 8.0427e-01 6731 1 1 1 1 59 ARG HD3 3.163 . 3.13 0.22 8.8076e-01 6731 1 1 1 1 59 ARG HE 7.281 . 7.32 0.52 9.4021e-01 6731 1 1 1 1 59 ARG N 120.796 . 120.61 3.9 9.6196e-01 6731 1 1 1 1 59 ARG NE 83.632 . 89.8 12.83 6.3070e-01 6731 1 1 1 1 60 LYS C 174.267 . 176.46 2.05 2.8473e-01 6731 1 1 1 1 60 LYS CA 55.651 . 56.84 2.25 5.9719e-01 6731 1 1 1 1 60 LYS CB 36.830 . 32.83 1.88 3.3365e-02 6731 1 1 1 1 60 LYS CG 24.827 . 24.91 1.31 9.4948e-01 6731 1 1 1 1 60 LYS CD 28.899 . 28.78 1.39 9.3178e-01 6731 1 1 1 1 60 LYS CE 40.868 . 41.78 0.98 3.5205e-01 6731 1 1 1 1 60 LYS H 8.883 . 8.22 0.64 3.0023e-01 6731 1 1 1 1 60 LYS HA 4.504 . 4.28 0.45 6.1864e-01 6731 1 1 1 1 60 LYS HB2 0.815 S 1.79 0.25 9.6193e-05 6731 1 1 1 1 60 LYS HB3 0.904 S 1.78 0.26 7.5378e-04 6731 1 1 1 1 60 LYS HG2 0.710 . 1.38 0.27 1.3084e-02 6731 1 1 1 1 60 LYS HG3 0.710 . 1.37 0.29 2.2854e-02 6731 1 1 1 1 60 LYS HD2 0.490 S 1.61 0.25 7.4643e-06 6731 1 1 1 1 60 LYS HD3 0.102 M 1.61 0.25 1.6194e-09 6731 1 1 1 1 60 LYS HE2 1.613 S 2.93 0.2 4.5489e-11 6731 1 1 1 1 60 LYS HE3 1.847 S 2.93 0.2 6.1289e-08 6731 1 1 1 1 60 LYS N 124.684 . 121.16 4.11 3.9121e-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 6731 1 1 1 1 40 TRP TRP 0.82 6731 1 1 1 1 40 TRP HIS 0.17 6731 1 1 1 1 59 ARG GLY 0.7 6731 1 1 1 1 59 ARG LYS 0.24 6731 1 1 1 1 59 ARG ARG 0.04 6731 1 1 1 1 60 LYS LYS 0.73 6731 1 1 1 1 60 LYS ARG 0.22 6731 1 1 1 1 60 LYS MET 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6731 _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 6731 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 6731 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6731 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6731 _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_