data_AVS_bmrb_pdb_report_4697 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4697 _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 4697 1 1 1 1 55 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4697 1 1 1 1 77 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4697 1 1 1 1 94 ASP 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 4697 1 1 1 1 55 ILE C 174.491 . 175.82 1.95 4.9553e-01 4697 1 1 1 1 55 ILE CA 60.799 . 61.59 2.78 7.7600e-01 4697 1 1 1 1 55 ILE CB 45.437 M 38.58 2.09 1.0349e-03 4697 1 1 1 1 55 ILE H 9.890 . 8.26 0.71 2.1689e-02 4697 1 1 1 1 55 ILE HA 4.685 . 4.2 0.56 3.8645e-01 4697 1 1 1 1 55 ILE HB 1.703 . 1.8 0.31 7.5435e-01 4697 1 1 1 1 55 ILE HG2 0.638 . 0.8 0.29 5.7642e-01 4697 1 1 1 1 55 ILE HG12 0.715 . 1.3 0.4 1.4360e-01 4697 1 1 1 1 55 ILE HG13 0.715 . 1.24 0.4 1.8935e-01 4697 1 1 1 1 55 ILE N 130.411 . 121.6 4.72 6.1938e-02 4697 1 1 1 1 77 ARG C 176.392 . 176.49 2.16 9.6381e-01 4697 1 1 1 1 77 ARG CA 57.626 . 56.95 2.41 7.7910e-01 4697 1 1 1 1 77 ARG CB 31.238 . 30.66 1.77 7.4401e-01 4697 1 1 1 1 77 ARG H 8.502 . 8.24 0.6 6.6235e-01 4697 1 1 1 1 77 ARG HA 4.137 . 4.27 0.44 7.6244e-01 4697 1 1 1 1 77 ARG HB2 1.790 . 1.79 0.28 1.0000e+00 4697 1 1 1 1 77 ARG HB3 1.908 . 1.78 0.28 6.4757e-01 4697 1 1 1 1 77 ARG HG2 1.648 . 1.58 0.27 8.0116e-01 4697 1 1 1 1 77 ARG HG3 1.690 . 1.58 0.27 6.8371e-01 4697 1 1 1 1 77 ARG HD2 3.186 . 3.13 0.23 8.0763e-01 4697 1 1 1 1 77 ARG HD3 3.186 . 3.13 0.22 7.9907e-01 4697 1 1 1 1 77 ARG HE 7.261 . 7.32 0.52 9.0966e-01 4697 1 1 1 1 77 ARG N 120.492 . 120.61 3.9 9.7586e-01 4697 1 1 1 1 77 ARG NE 136.162 M 89.8 12.83 3.0202e-04 4697 1 1 1 1 94 ASP C 172.712 . 176.41 1.77 3.6684e-02 4697 1 1 1 1 94 ASP CA 53.537 . 54.52 2.1 6.3972e-01 4697 1 1 1 1 94 ASP CB 39.335 . 40.7 1.67 4.1372e-01 4697 1 1 1 1 94 ASP H 5.430 M 8.33 0.57 3.6240e-07 4697 1 1 1 1 94 ASP HA 4.602 . 4.61 0.31 9.7941e-01 4697 1 1 1 1 94 ASP HB2 1.957 . 2.74 0.29 6.9339e-03 4697 1 1 1 1 94 ASP HB3 2.550 . 2.7 0.29 6.0499e-01 4697 1 1 1 1 94 ASP N 123.796 . 120.73 4.2 4.6539e-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 4697 1 1 1 1 55 ILE GLY 0.8 4697 1 1 1 1 55 ILE CYS 0.13 4697 1 1 1 1 55 ILE ARG 0.02 4697 1 1 1 1 55 ILE PHE 0.01 4697 1 1 1 1 55 ILE LEU 0.01 4697 1 1 1 1 77 ARG ARG 0.18 4697 1 1 1 1 77 ARG CYS 0.18 4697 1 1 1 1 77 ARG GLU 0.16 4697 1 1 1 1 77 ARG MET 0.14 4697 1 1 1 1 77 ARG LYS 0.13 4697 1 1 1 1 77 ARG GLN 0.1 4697 1 1 1 1 77 ARG VAL 0.04 4697 1 1 1 1 77 ARG ILE 0.02 4697 1 1 1 1 94 ASP ASN 0.35 4697 1 1 1 1 94 ASP ASP 0.24 4697 1 1 1 1 94 ASP CYS 0.14 4697 1 1 1 1 94 ASP TYR 0.08 4697 1 1 1 1 94 ASP PHE 0.08 4697 1 1 1 1 94 ASP LEU 0.06 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4697 _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 4697 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 4697 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4697 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4697 _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_