data_AVS_bmrb_pdb_report_17064 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17064 _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 46 TRP Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 17064 1 1 1 1 57 ASP Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 17064 1 1 1 1 72 ARG Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 17064 1 1 1 1 89 TRP Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 17064 1 1 1 1 90 THR Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 17064 1 1 1 1 170 THR Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 17064 1 1 1 2 1 RET UNSUPPORTED . . . . . . . 17064 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 46 TRP C 177.1 . 176.1 1.89 5.9674e-01 17064 1 1 1 1 46 TRP CA 60.9 . 57.71 2.65 2.2868e-01 17064 1 1 1 1 46 TRP CB 29.4 . 30.16 2.19 7.2857e-01 17064 1 1 1 1 46 TRP CG 112.0 . 110.37 1.55 2.9298e-01 17064 1 1 1 1 46 TRP CD1 125.8 . 126.16 1.76 8.3793e-01 17064 1 1 1 1 46 TRP CE2 139.7 A 137.38 2.86 4.1726e-01 17064 1 1 1 1 46 TRP N 120.1 . 121.87 4.58 6.9915e-01 17064 1 1 1 1 46 TRP NE1 126.6 . 129.48 2.56 2.6059e-01 17064 1 1 1 1 57 ASP C 175.0 . 176.41 1.77 4.2568e-01 17064 1 1 1 1 57 ASP CA 56.6 . 54.52 2.1 3.2194e-01 17064 1 1 1 1 57 ASP CB 38.7 . 40.7 1.67 2.3107e-01 17064 1 1 1 1 57 ASP CG 182.0 A 178.41 1.84 5.1047e-02 17064 1 1 1 1 57 ASP N 115.3 . 120.73 4.2 1.9606e-01 17064 1 1 1 1 72 ARG C 176.0 . 176.49 2.16 8.2054e-01 17064 1 1 1 1 72 ARG CA 59.5 . 56.95 2.41 2.9001e-01 17064 1 1 1 1 72 ARG CB 28.8 . 30.66 1.77 2.9333e-01 17064 1 1 1 1 72 ARG CG 27.7 . 27.31 1.65 8.1315e-01 17064 1 1 1 1 72 ARG CD 43.9 . 43.1 1.1 4.6706e-01 17064 1 1 1 1 72 ARG CZ 159.5 . 159.01 0.87 5.7329e-01 17064 1 1 1 1 72 ARG N 113.9 . 120.61 3.9 8.5339e-02 17064 1 1 1 1 72 ARG NE 83.3 . 89.8 12.83 6.1242e-01 17064 1 1 1 1 72 ARG NH1 77.3 . 74.78 11.38 8.2475e-01 17064 1 1 1 1 72 ARG NH2 69.7 A 75.84 11.44 5.9147e-01 17064 1 1 1 1 89 TRP C 180.0 . 176.1 1.89 3.9066e-02 17064 1 1 1 1 89 TRP CA 58.6 . 57.71 2.65 7.3698e-01 17064 1 1 1 1 89 TRP CB 28.3 . 30.16 2.19 3.9571e-01 17064 1 1 1 1 89 TRP CG 115.6 A 110.37 1.55 7.4032e-04 17064 1 1 1 1 89 TRP N 122.8 . 121.87 4.58 8.3909e-01 17064 1 1 1 1 90 THR C 175.3 . 174.6 1.8 6.9736e-01 17064 1 1 1 1 90 THR CA 69.2 A 62.15 2.72 9.5444e-03 17064 1 1 1 1 90 THR CB 66.7 . 69.64 1.7 8.3735e-02 17064 1 1 1 1 90 THR CG2 21.7 . 21.44 1.39 8.5162e-01 17064 1 1 1 1 90 THR N 118.8 . 115.7 5.05 5.3931e-01 17064 1 1 1 1 170 THR C 174.4 . 174.6 1.8 9.1153e-01 17064 1 1 1 1 170 THR CA 69.5 A 62.15 2.72 6.8881e-03 17064 1 1 1 1 170 THR CB 68.0 . 69.64 1.7 3.3469e-01 17064 1 1 1 1 170 THR CG2 21.7 . 21.44 1.39 8.5162e-01 17064 1 1 1 1 170 THR N 125.1 . 115.7 5.05 6.2690e-02 17064 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 46 TRP TRP 0.55 17064 1 1 1 1 46 TRP CYS 0.42 17064 1 1 1 1 46 TRP HIS 0.02 17064 1 1 1 1 57 ASP CYS 0.63 17064 1 1 1 1 57 ASP GLU 0.28 17064 1 1 1 1 57 ASP ASP 0.08 17064 1 1 1 1 72 ARG ARG 0.42 17064 1 1 1 1 72 ARG CYS 0.37 17064 1 1 1 1 72 ARG GLY 0.19 17064 1 1 1 1 89 TRP CYS 0.62 17064 1 1 1 1 89 TRP HIS 0.36 17064 1 1 1 1 90 THR THR 0.82 17064 1 1 1 1 90 THR CYS 0.17 17064 1 1 1 1 170 THR THR 0.96 17064 1 1 1 1 170 THR CYS 0.03 17064 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17064 _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.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 17064 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17064 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17064 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17064 _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_