data_AVS_bmrb_pdb_report_5009 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5009 _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 5009 1 1 1 1 47 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5009 1 1 1 1 72 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5009 1 1 1 1 98 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 5009 1 1 1 1 47 MET C 177.836 . 176.3 2.13 4.7083e-01 5009 1 1 1 1 47 MET CA 57.935 . 56.16 2.34 4.4812e-01 5009 1 1 1 1 47 MET CB 33.394 . 32.9 2.23 8.2468e-01 5009 1 1 1 1 47 MET CG 33.394 . 32.07 1.45 3.6119e-01 5009 1 1 1 1 47 MET CE 19.352 . 17.21 3.42 5.3111e-01 5009 1 1 1 1 47 MET H 7.510 . 8.26 0.6 2.1130e-01 5009 1 1 1 1 47 MET HA 2.690 M 4.39 0.46 2.1932e-04 5009 1 1 1 1 47 MET HB2 1.990 . 2.03 0.38 9.1617e-01 5009 1 1 1 1 47 MET HB3 1.293 . 2.01 0.36 4.6408e-02 5009 1 1 1 1 47 MET HG2 2.371 . 2.44 0.36 8.4800e-01 5009 1 1 1 1 47 MET HG3 2.302 . 2.41 0.4 7.8716e-01 5009 1 1 1 1 47 MET HE 2.300 . 1.86 0.47 3.4919e-01 5009 1 1 1 1 47 MET N 116.700 . 120.1 3.88 3.8087e-01 5009 1 1 1 1 72 ARG C 181.660 M 176.49 2.16 1.6688e-02 5009 1 1 1 1 72 ARG CA 60.266 . 56.95 2.41 1.6884e-01 5009 1 1 1 1 72 ARG CB 29.325 . 30.66 1.77 4.5071e-01 5009 1 1 1 1 72 ARG CG 29.717 . 27.31 1.65 1.4462e-01 5009 1 1 1 1 72 ARG CD 43.046 . 43.1 1.1 9.6085e-01 5009 1 1 1 1 72 ARG H 8.440 . 8.24 0.6 7.3888e-01 5009 1 1 1 1 72 ARG HA 4.801 . 4.27 0.44 2.2750e-01 5009 1 1 1 1 72 ARG HB2 1.628 . 1.79 0.28 5.6288e-01 5009 1 1 1 1 72 ARG HB3 1.482 . 1.78 0.28 2.8720e-01 5009 1 1 1 1 72 ARG HG2 0.971 . 1.58 0.27 2.4098e-02 5009 1 1 1 1 72 ARG HG3 0.867 . 1.58 0.27 8.2725e-03 5009 1 1 1 1 72 ARG HD2 3.157 . 3.13 0.23 9.0655e-01 5009 1 1 1 1 72 ARG HD3 2.806 . 3.13 0.22 1.4082e-01 5009 1 1 1 1 72 ARG N 122.820 . 120.61 3.9 5.7094e-01 5009 1 1 1 1 98 LYS C 174.461 . 176.46 2.05 3.2950e-01 5009 1 1 1 1 98 LYS CA 54.592 . 56.84 2.25 3.1774e-01 5009 1 1 1 1 98 LYS CB 37.754 . 32.83 1.88 8.8149e-03 5009 1 1 1 1 98 LYS CG 23.201 . 24.91 1.31 1.9204e-01 5009 1 1 1 1 98 LYS CD 28.954 . 28.78 1.39 9.0038e-01 5009 1 1 1 1 98 LYS CE 41.535 . 41.78 0.98 8.0259e-01 5009 1 1 1 1 98 LYS H 9.580 . 8.22 0.64 3.3587e-02 5009 1 1 1 1 98 LYS HA 6.007 S 4.28 0.45 1.2415e-04 5009 1 1 1 1 98 LYS HB2 1.474 . 1.79 0.25 2.0623e-01 5009 1 1 1 1 98 LYS HB3 1.204 . 1.78 0.26 2.6734e-02 5009 1 1 1 1 98 LYS HG2 0.989 . 1.38 0.27 1.4758e-01 5009 1 1 1 1 98 LYS HG3 0.798 . 1.37 0.29 4.8562e-02 5009 1 1 1 1 98 LYS HD2 0.161 M 1.61 0.25 6.7915e-09 5009 1 1 1 1 98 LYS HD3 -0.014 M 1.61 0.25 8.2484e-11 5009 1 1 1 1 98 LYS HE2 2.041 S 2.93 0.2 8.7892e-06 5009 1 1 1 1 98 LYS HE3 2.041 S 2.93 0.2 8.7892e-06 5009 1 1 1 1 98 LYS N 117.910 . 121.16 4.11 4.2909e-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 5009 1 1 1 1 47 MET MET 0.91 5009 1 1 1 1 47 MET ALA 0.07 5009 1 1 1 1 72 ARG ARG 0.56 5009 1 1 1 1 72 ARG LYS 0.24 5009 1 1 1 1 72 ARG GLY 0.18 5009 1 1 1 1 98 LYS LYS 0.43 5009 1 1 1 1 98 LYS ALA 0.26 5009 1 1 1 1 98 LYS ARG 0.19 5009 1 1 1 1 98 LYS MET 0.06 5009 1 1 1 1 98 LYS GLY 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5009 _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 5009 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 5009 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5009 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5009 _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_