data_AVS_bmrb_pdb_report_6726 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6726 _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 6726 1 1 1 1 37 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6726 1 1 1 1 130 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HD2" 0.9912 6726 1 1 1 1 137 TRP 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 6726 1 1 1 1 37 THR C 175.588 . 174.6 1.8 5.8308e-01 6726 1 1 1 1 37 THR CA 63.131 . 62.15 2.72 7.1835e-01 6726 1 1 1 1 37 THR CB 70.405 . 69.64 1.7 6.5271e-01 6726 1 1 1 1 37 THR CG2 21.779 . 21.44 1.39 8.0732e-01 6726 1 1 1 1 37 THR H 11.224 M 8.27 0.62 1.8931e-06 6726 1 1 1 1 37 THR HA 4.471 . 4.48 0.5 9.8564e-01 6726 1 1 1 1 37 THR HB 3.988 . 4.17 0.37 6.2280e-01 6726 1 1 1 1 37 THR HG2 0.911 . 1.16 0.28 3.7385e-01 6726 1 1 1 1 37 THR N 116.923 . 115.7 5.05 8.0864e-01 6726 1 1 1 1 130 ARG C 178.845 . 176.49 2.16 2.7559e-01 6726 1 1 1 1 130 ARG CA 60.154 . 56.95 2.41 1.8370e-01 6726 1 1 1 1 130 ARG CB 28.386 . 30.66 1.77 1.9888e-01 6726 1 1 1 1 130 ARG CG 28.300 . 27.31 1.65 5.4851e-01 6726 1 1 1 1 130 ARG CD 44.300 . 43.1 1.1 2.7531e-01 6726 1 1 1 1 130 ARG H 7.880 . 8.24 0.6 5.4851e-01 6726 1 1 1 1 130 ARG HA 2.002 M 4.27 0.44 2.5425e-07 6726 1 1 1 1 130 ARG HB2 0.964 . 1.79 0.28 3.1777e-03 6726 1 1 1 1 130 ARG HG2 1.653 . 1.58 0.27 7.8688e-01 6726 1 1 1 1 130 ARG HG3 1.653 . 1.58 0.27 7.8688e-01 6726 1 1 1 1 130 ARG HD2 2.785 . 3.13 0.23 1.3361e-01 6726 1 1 1 1 130 ARG N 121.806 . 120.61 3.9 7.5910e-01 6726 1 1 1 1 137 TRP CA 62.861 . 57.71 2.65 5.1923e-02 6726 1 1 1 1 137 TRP CB 29.126 . 30.16 2.19 6.3682e-01 6726 1 1 1 1 137 TRP H 9.000 . 8.35 0.84 4.3904e-01 6726 1 1 1 1 137 TRP HA 4.591 . 4.74 0.55 7.8646e-01 6726 1 1 1 1 137 TRP HB2 2.834 . 3.22 0.36 2.8362e-01 6726 1 1 1 1 137 TRP HB3 3.250 . 3.18 0.36 8.4583e-01 6726 1 1 1 1 137 TRP HE1 12.017 M 10.13 0.53 3.7032e-04 6726 1 1 1 1 137 TRP N 121.383 . 121.87 4.58 9.1532e-01 6726 1 1 1 1 137 TRP NE1 132.829 . 129.48 2.56 1.9080e-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 6726 1 1 1 1 37 THR THR 0.99 6726 1 1 1 1 130 ARG GLY 0.59 6726 1 1 1 1 130 ARG ARG 0.36 6726 1 1 1 1 130 ARG LEU 0.03 6726 1 1 1 1 137 TRP ILE 0.51 6726 1 1 1 1 137 TRP PRO 0.16 6726 1 1 1 1 137 TRP VAL 0.12 6726 1 1 1 1 137 TRP TRP 0.09 6726 1 1 1 1 137 TRP GLU 0.02 6726 1 1 1 1 137 TRP ARG 0.02 6726 1 1 1 1 137 TRP LYS 0.01 6726 1 1 1 1 137 TRP HIS 0.01 6726 1 1 1 1 137 TRP GLN 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6726 _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 6726 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 6726 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6726 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6726 _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_