data_AVS_bmrb_pdb_report_5142 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5142 _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 5142 1 1 1 1 10 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 5142 1 1 1 1 10 ARG . . . . . . "HD3 > HG2" 0.9974 5142 1 1 1 1 62 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 5142 1 1 1 1 62 ARG . . . . . . "HD3 > HG2" 0.9974 5142 1 1 1 1 97 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 5142 1 1 1 1 97 LYS . . . . . . "HE3 > HB2" 0.9970 5142 1 1 1 1 97 LYS . . . . . . "HE2 > HG2" 0.9988 5142 1 1 1 1 97 LYS . . . . . . "HE3 > HG2" 0.9993 5142 1 1 1 1 97 LYS . . . . . . "HE2 > HG3" 0.9987 5142 1 1 1 1 97 LYS . . . . . . "HE3 > HG3" 0.9993 5142 1 1 1 1 97 LYS . . . . . . "HE2 > HD2" 0.9981 5142 1 1 1 1 97 LYS . . . . . . "HE3 > HD2" 0.9989 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 5142 1 1 1 1 10 ARG C 179.647 . 176.49 2.16 1.4386e-01 5142 1 1 1 1 10 ARG CA 60.646 . 56.95 2.41 1.2513e-01 5142 1 1 1 1 10 ARG CB 31.519 . 30.66 1.77 6.2746e-01 5142 1 1 1 1 10 ARG H 8.463 . 8.24 0.6 7.1014e-01 5142 1 1 1 1 10 ARG HA 3.864 . 4.27 0.44 3.5615e-01 5142 1 1 1 1 10 ARG HB2 1.825 . 1.79 0.28 9.0052e-01 5142 1 1 1 1 10 ARG HG2 1.517 . 1.58 0.27 8.1550e-01 5142 1 1 1 1 10 ARG HD3 0.749 M 3.13 0.22 2.6866e-27 5142 1 1 1 1 10 ARG N 115.307 . 120.61 3.9 1.7391e-01 5142 1 1 1 1 62 ARG C 177.334 . 176.49 2.16 6.9599e-01 5142 1 1 1 1 62 ARG CA 59.349 . 56.95 2.41 3.1952e-01 5142 1 1 1 1 62 ARG CB 30.66 . 30.66 1.77 1.0000e+00 5142 1 1 1 1 62 ARG H 8.781 . 8.24 0.6 3.6723e-01 5142 1 1 1 1 62 ARG HA 4.175 . 4.27 0.44 8.2906e-01 5142 1 1 1 1 62 ARG HB2 1.779 . 1.79 0.28 9.6866e-01 5142 1 1 1 1 62 ARG HG2 1.423 . 1.58 0.27 5.6092e-01 5142 1 1 1 1 62 ARG HD3 1.059 M 3.13 0.22 4.7926e-21 5142 1 1 1 1 62 ARG N 123.696 . 120.61 3.9 4.2878e-01 5142 1 1 1 1 97 LYS C 177.542 . 176.46 2.05 5.9763e-01 5142 1 1 1 1 97 LYS CA 60.535 . 56.84 2.25 1.0054e-01 5142 1 1 1 1 97 LYS CB 33.642 . 32.83 1.88 6.6580e-01 5142 1 1 1 1 97 LYS H 8.034 . 8.22 0.64 7.7134e-01 5142 1 1 1 1 97 LYS HA 3.633 . 4.28 0.45 1.5050e-01 5142 1 1 1 1 97 LYS HB2 1.729 . 1.79 0.25 8.0723e-01 5142 1 1 1 1 97 LYS HG2 1.033 . 1.38 0.27 1.9873e-01 5142 1 1 1 1 97 LYS HG3 1.223 . 1.37 0.29 6.1223e-01 5142 1 1 1 1 97 LYS HD2 0.82 . 1.61 0.25 1.5777e-03 5142 1 1 1 1 97 LYS HE2 -0.493 M 2.93 0.2 1.1472e-65 5142 1 1 1 1 97 LYS HE3 -0.046 M 2.93 0.2 4.4450e-50 5142 1 1 1 1 97 LYS N 114.658 . 121.16 4.11 1.1365e-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 5142 1 1 1 1 10 ARG VAL 0.2 5142 1 1 1 1 10 ARG CYS 0.17 5142 1 1 1 1 10 ARG TRP 0.13 5142 1 1 1 1 10 ARG ARG 0.08 5142 1 1 1 1 10 ARG PRO 0.07 5142 1 1 1 1 10 ARG GLU 0.07 5142 1 1 1 1 10 ARG ILE 0.07 5142 1 1 1 1 10 ARG LYS 0.05 5142 1 1 1 1 10 ARG HIS 0.04 5142 1 1 1 1 10 ARG MET 0.04 5142 1 1 1 1 10 ARG GLN 0.02 5142 1 1 1 1 62 ARG TRP 0.16 5142 1 1 1 1 62 ARG CYS 0.15 5142 1 1 1 1 62 ARG GLU 0.13 5142 1 1 1 1 62 ARG ARG 0.12 5142 1 1 1 1 62 ARG HIS 0.09 5142 1 1 1 1 62 ARG VAL 0.07 5142 1 1 1 1 62 ARG GLN 0.07 5142 1 1 1 1 62 ARG ILE 0.06 5142 1 1 1 1 62 ARG LYS 0.05 5142 1 1 1 1 62 ARG MET 0.05 5142 1 1 1 1 97 LYS VAL 0.27 5142 1 1 1 1 97 LYS CYS 0.25 5142 1 1 1 1 97 LYS LYS 0.09 5142 1 1 1 1 97 LYS GLN 0.07 5142 1 1 1 1 97 LYS MET 0.06 5142 1 1 1 1 97 LYS TRP 0.06 5142 1 1 1 1 97 LYS PRO 0.04 5142 1 1 1 1 97 LYS GLU 0.04 5142 1 1 1 1 97 LYS ARG 0.03 5142 1 1 1 1 97 LYS ILE 0.02 5142 1 1 1 1 97 LYS HIS 0.01 5142 1 1 1 1 97 LYS TYR 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5142 _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 5142 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 5142 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5142 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5142 _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_