data_AVS_bmrb_pdb_report_18562 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18562 _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 5 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HA" 0.9977 18562 1 1 1 1 33 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18562 1 1 1 1 41 ARG Anomalous Suspicious Suspicious Suspicious Anomalous Indeterminable "HE > HA" 0.9911 18562 1 1 1 1 66 ARG Anomalous Suspicious Consistent Indeterminable Anomalous Indeterminable . . 18562 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 5 PHE C 177.676 . 175.42 1.99 2.5693e-01 18562 1 1 1 1 5 PHE CA 56.809 . 58.08 2.57 6.2092e-01 18562 1 1 1 1 5 PHE CB 40.256 . 39.99 2.09 8.9872e-01 18562 1 1 1 1 5 PHE H 8.629 . 8.36 0.72 7.0869e-01 18562 1 1 1 1 5 PHE HA 5.038 . 4.63 0.57 4.7412e-01 18562 1 1 1 1 5 PHE HB2 2.883 . 3 0.37 7.5184e-01 18562 1 1 1 1 5 PHE HB3 2.883 . 2.93 0.4 9.0646e-01 18562 1 1 1 1 5 PHE HD2 3.573 A 7.06 0.31 2.3587e-29 18562 1 1 1 1 5 PHE N 126.152 . 120.45 4.18 1.7253e-01 18562 1 1 1 1 33 ASP C 178.804 . 176.4 1.75 1.6953e-01 18562 1 1 1 1 33 ASP CA 57.793 . 54.69 2.03 1.2637e-01 18562 1 1 1 1 33 ASP CB 41.691 . 40.88 1.62 6.1664e-01 18562 1 1 1 1 33 ASP H 7.909 . 8.31 0.58 4.8933e-01 18562 1 1 1 1 33 ASP HA 4.620 . 4.59 0.32 9.2531e-01 18562 1 1 1 1 33 ASP HB2 2.820 . 2.72 0.26 7.0052e-01 18562 1 1 1 1 33 ASP HD2 1.160 A 5.25 0.58 1.7671e-12 18562 1 1 1 1 33 ASP N 118.984 . 120.65 3.86 6.6603e-01 18562 1 1 1 1 41 ARG C 178.657 . 176.41 2.03 2.6834e-01 18562 1 1 1 1 41 ARG CA 58.985 . 56.77 2.31 3.3762e-01 18562 1 1 1 1 41 ARG CB 29.535 . 30.7 1.83 5.2438e-01 18562 1 1 1 1 41 ARG CG 27.175 . 27.21 1.2 9.7673e-01 18562 1 1 1 1 41 ARG CZ 43.199 A 159.97 2.95 0.0000e+00 18562 1 1 1 1 41 ARG HA 4.097 . 4.3 0.46 6.5899e-01 18562 1 1 1 1 41 ARG HB2 2.019 . 1.79 0.27 3.9636e-01 18562 1 1 1 1 41 ARG HG2 1.839 . 1.57 0.27 3.1911e-01 18562 1 1 1 1 41 ARG HE 3.301 S 7.4 0.63 7.6999e-11 18562 1 1 1 1 66 ARG C 176.784 . 176.41 2.03 8.5383e-01 18562 1 1 1 1 66 ARG CA 57.126 . 56.77 2.31 8.7752e-01 18562 1 1 1 1 66 ARG CB 29.462 . 30.7 1.83 4.9872e-01 18562 1 1 1 1 66 ARG CG 42.539 A 27.21 1.2 2.2858e-37 18562 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 5 PHE PHE 0.28 18562 1 1 1 1 5 PHE TYR 0.25 18562 1 1 1 1 5 PHE ASP 0.17 18562 1 1 1 1 5 PHE LEU 0.15 18562 1 1 1 1 5 PHE ILE 0.04 18562 1 1 1 1 5 PHE ASN 0.04 18562 1 1 1 1 5 PHE LYS 0.04 18562 1 1 1 1 33 ASP LYS 0.26 18562 1 1 1 1 33 ASP PHE 0.21 18562 1 1 1 1 33 ASP LEU 0.16 18562 1 1 1 1 33 ASP TYR 0.16 18562 1 1 1 1 33 ASP ASP 0.08 18562 1 1 1 1 33 ASP ARG 0.06 18562 1 1 1 1 33 ASP ILE 0.03 18562 1 1 1 1 41 ARG GLY 0.46 18562 1 1 1 1 41 ARG LYS 0.43 18562 1 1 1 1 41 ARG LEU 0.09 18562 1 1 1 1 66 ARG LYS 0.82 18562 1 1 1 1 66 ARG LEU 0.08 18562 1 1 1 1 66 ARG ILE 0.05 18562 1 1 1 1 66 ARG GLY 0.03 18562 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18562 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 18562 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18562 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18562 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18562 _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_