data_AVS_bmrb_pdb_report_6044 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6044 _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 6044 1 1 1 1 46 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6044 1 1 1 1 90 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 6044 1 1 1 1 90 ARG . . . . . . "HD2 > HB3" 0.9951 6044 1 1 1 1 90 ARG . . . . . . "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 6044 1 1 1 1 46 TRP C 177.670 . 176.1 1.89 4.0615e-01 6044 1 1 1 1 46 TRP CA 57.401 . 57.71 2.65 9.0717e-01 6044 1 1 1 1 46 TRP CB 30.362 . 30.16 2.19 9.2651e-01 6044 1 1 1 1 46 TRP CD1 131.232 M 126.16 1.76 3.9539e-03 6044 1 1 1 1 46 TRP CE3 118.853 . 120.38 1.5 3.0868e-01 6044 1 1 1 1 46 TRP CZ2 115.303 . 114.19 1.09 3.0721e-01 6044 1 1 1 1 46 TRP CZ3 123.173 . 121.57 1.76 3.6240e-01 6044 1 1 1 1 46 TRP CH2 123.173 . 123.75 1.34 6.6676e-01 6044 1 1 1 1 46 TRP H 7.699 . 8.35 0.84 4.3834e-01 6044 1 1 1 1 46 TRP HA 4.516 . 4.74 0.55 6.8381e-01 6044 1 1 1 1 46 TRP HB2 2.802 . 3.22 0.36 2.4560e-01 6044 1 1 1 1 46 TRP HB3 3.696 . 3.18 0.36 1.5176e-01 6044 1 1 1 1 46 TRP HD1 7.600 . 7.16 0.34 1.9562e-01 6044 1 1 1 1 46 TRP HE1 10.327 . 10.13 0.53 7.1012e-01 6044 1 1 1 1 46 TRP HE3 6.892 . 7.17 1.03 7.8723e-01 6044 1 1 1 1 46 TRP HZ2 7.398 . 7.14 0.89 7.7190e-01 6044 1 1 1 1 46 TRP HZ3 6.844 . 6.68 1.02 8.7226e-01 6044 1 1 1 1 46 TRP HH2 6.696 . 6.82 0.94 8.9505e-01 6044 1 1 1 1 46 TRP N 117.859 . 121.87 4.58 3.8116e-01 6044 1 1 1 1 46 TRP NE1 130.939 . 129.48 2.56 5.6873e-01 6044 1 1 1 1 90 ARG C 173.650 . 176.49 2.16 1.8857e-01 6044 1 1 1 1 90 ARG CA 54.315 . 56.95 2.41 2.7424e-01 6044 1 1 1 1 90 ARG CB 34.529 . 30.66 1.77 2.8825e-02 6044 1 1 1 1 90 ARG CG 24.035 . 27.31 1.65 4.7161e-02 6044 1 1 1 1 90 ARG CD 43.170 . 43.1 1.1 9.4926e-01 6044 1 1 1 1 90 ARG H 8.240 . 8.24 0.6 1.0000e+00 6044 1 1 1 1 90 ARG HA 4.396 . 4.27 0.44 7.7460e-01 6044 1 1 1 1 90 ARG HB2 0.903 . 1.79 0.28 1.5357e-03 6044 1 1 1 1 90 ARG HB3 1.195 . 1.78 0.28 3.6682e-02 6044 1 1 1 1 90 ARG HG2 -0.108 S 1.58 0.27 4.0561e-10 6044 1 1 1 1 90 ARG HG3 0.461 S 1.58 0.27 3.4064e-05 6044 1 1 1 1 90 ARG HD2 0.275 M 3.13 0.23 2.2205e-35 6044 1 1 1 1 90 ARG HD3 2.169 S 3.13 0.22 1.2529e-05 6044 1 1 1 1 90 ARG HE 6.356 . 7.32 0.52 6.3761e-02 6044 1 1 1 1 90 ARG N 115.821 . 120.61 3.9 2.1947e-01 6044 1 1 1 1 90 ARG NE 125.503 . 89.8 12.83 5.3896e-03 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 6044 1 1 1 1 46 TRP CYS 0.75 6044 1 1 1 1 46 TRP HIS 0.14 6044 1 1 1 1 46 TRP TRP 0.09 6044 1 1 1 1 90 ARG CYS 0.55 6044 1 1 1 1 90 ARG LYS 0.28 6044 1 1 1 1 90 ARG GLY 0.1 6044 1 1 1 1 90 ARG ARG 0.03 6044 1 1 1 1 90 ARG ALA 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6044 _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 6044 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 6044 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6044 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6044 _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_