data_AVS_bmrb_pdb_report_6453 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6453 _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 6453 1 1 1 1 43 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6453 1 1 1 1 71 MET Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9976 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 6453 1 1 1 1 43 TRP CA 57.11 . 57.71 2.65 8.2088e-01 6453 1 1 1 1 43 TRP CB 27.47 . 30.16 2.19 2.1933e-01 6453 1 1 1 1 43 TRP CD1 125.50 . 126.16 1.76 7.0766e-01 6453 1 1 1 1 43 TRP CE3 120.82 . 120.38 1.5 7.6927e-01 6453 1 1 1 1 43 TRP CZ2 113.74 . 114.19 1.09 6.7972e-01 6453 1 1 1 1 43 TRP CZ3 119.08 . 121.57 1.76 1.5713e-01 6453 1 1 1 1 43 TRP CH2 122.12 . 123.75 1.34 2.2383e-01 6453 1 1 1 1 43 TRP H 8.05 . 8.35 0.84 7.2098e-01 6453 1 1 1 1 43 TRP HA 3.93 . 4.74 0.55 1.4082e-01 6453 1 1 1 1 43 TRP HB2 3.03 . 3.22 0.36 5.9765e-01 6453 1 1 1 1 43 TRP HB3 2.81 . 3.18 0.36 3.0405e-01 6453 1 1 1 1 43 TRP HD1 4.89 M 7.16 0.34 2.4477e-11 6453 1 1 1 1 43 TRP HE1 9.45 . 10.13 0.53 1.9949e-01 6453 1 1 1 1 43 TRP HE3 6.70 . 7.17 1.03 6.4817e-01 6453 1 1 1 1 43 TRP HZ2 7.23 . 7.14 0.89 9.1945e-01 6453 1 1 1 1 43 TRP HZ3 6.45 . 6.68 1.02 8.2160e-01 6453 1 1 1 1 43 TRP HH2 6.78 . 6.82 0.94 9.6606e-01 6453 1 1 1 1 43 TRP N 122.43 . 121.87 4.58 9.0268e-01 6453 1 1 1 1 43 TRP NE1 127.60 . 129.48 2.56 4.6272e-01 6453 1 1 1 1 71 MET CA 57.33 . 56.16 2.34 6.1707e-01 6453 1 1 1 1 71 MET CB 31.80 . 32.9 2.23 6.2182e-01 6453 1 1 1 1 71 MET CG 29.52 . 32.07 1.45 7.8642e-02 6453 1 1 1 1 71 MET CE 15.64 . 17.21 3.42 6.4619e-01 6453 1 1 1 1 71 MET H 8.45 . 8.26 0.6 7.5150e-01 6453 1 1 1 1 71 MET HA 1.81 M 4.39 0.46 2.0386e-08 6453 1 1 1 1 71 MET HB2 1.32 . 2.03 0.38 6.1704e-02 6453 1 1 1 1 71 MET HB3 2.11 . 2.01 0.36 7.8118e-01 6453 1 1 1 1 71 MET HG2 1.33 . 2.44 0.36 2.0470e-03 6453 1 1 1 1 71 MET HG3 0.42 S 2.41 0.4 6.5248e-07 6453 1 1 1 1 71 MET HE 1.45 . 1.86 0.47 3.8302e-01 6453 1 1 1 1 71 MET N 124.19 . 120.1 3.88 2.9183e-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 6453 1 1 1 1 43 TRP CYS 0.54 6453 1 1 1 1 43 TRP TRP 0.44 6453 1 1 1 1 71 MET CYS 0.66 6453 1 1 1 1 71 MET MET 0.3 6453 1 1 1 1 71 MET ALA 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6453 _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 6453 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 6453 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6453 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6453 _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_