data_AVS_bmrb_pdb_report_6345 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6345 _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 6345 1 1 1 1 110 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6345 1 1 1 1 132 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HG3" 0.9983 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 6345 1 1 1 1 110 TRP C 174.465 . 176.1 1.89 3.8700e-01 6345 1 1 1 1 110 TRP CA 52.932 . 57.71 2.65 7.1385e-02 6345 1 1 1 1 110 TRP CB 32.759 . 30.16 2.19 2.3532e-01 6345 1 1 1 1 110 TRP H 8.795 . 8.35 0.84 5.9628e-01 6345 1 1 1 1 110 TRP HA 6.051 . 4.74 0.55 1.7143e-02 6345 1 1 1 1 110 TRP HB2 3.038 . 3.22 0.36 6.1317e-01 6345 1 1 1 1 110 TRP HB3 2.850 . 3.18 0.36 3.5932e-01 6345 1 1 1 1 110 TRP HE3 8.793 . 7.17 1.03 1.1509e-01 6345 1 1 1 1 110 TRP HZ3 8.898 M 6.68 1.02 2.9667e-02 6345 1 1 1 1 110 TRP N 125.612 . 121.87 4.58 4.1391e-01 6345 1 1 1 1 132 ARG C 175.255 . 176.49 2.16 5.6749e-01 6345 1 1 1 1 132 ARG CA 56.431 . 56.95 2.41 8.2949e-01 6345 1 1 1 1 132 ARG CB 30.890 . 30.66 1.77 8.9661e-01 6345 1 1 1 1 132 ARG CG 27.274 . 27.31 1.65 9.8259e-01 6345 1 1 1 1 132 ARG CD 43.540 . 43.1 1.1 6.8916e-01 6345 1 1 1 1 132 ARG H 7.093 . 8.24 0.6 5.5919e-02 6345 1 1 1 1 132 ARG HA 4.283 . 4.27 0.44 9.7643e-01 6345 1 1 1 1 132 ARG HB2 1.666 . 1.79 0.28 6.5787e-01 6345 1 1 1 1 132 ARG HB3 1.812 . 1.78 0.28 9.0901e-01 6345 1 1 1 1 132 ARG HG2 3.166 M 1.58 0.27 4.2521e-09 6345 1 1 1 1 132 ARG HG3 3.392 M 1.58 0.27 1.9315e-11 6345 1 1 1 1 132 ARG HD2 3.273 . 3.13 0.23 5.3411e-01 6345 1 1 1 1 132 ARG N 119.897 . 120.61 3.9 8.5494e-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 6345 1 1 1 1 110 TRP CYS 0.24 6345 1 1 1 1 110 TRP MET 0.23 6345 1 1 1 1 110 TRP LYS 0.13 6345 1 1 1 1 110 TRP GLN 0.1 6345 1 1 1 1 110 TRP HIS 0.09 6345 1 1 1 1 110 TRP ARG 0.07 6345 1 1 1 1 110 TRP TRP 0.05 6345 1 1 1 1 110 TRP GLU 0.02 6345 1 1 1 1 110 TRP PRO 0.01 6345 1 1 1 1 132 ARG ARG 0.43 6345 1 1 1 1 132 ARG CYS 0.37 6345 1 1 1 1 132 ARG LYS 0.1 6345 1 1 1 1 132 ARG GLY 0.09 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6345 _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 6345 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 6345 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6345 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6345 _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_