data_AVS_bmrb_pdb_report_17608 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17608 _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 50 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17608 1 1 1 1 66 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17608 1 1 1 1 103 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17608 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 50 TYR C 175.241 . 175.39 1.89 9.3716e-01 17608 1 1 1 1 50 TYR CA 66.035 A 58.02 2.64 2.3975e-03 17608 1 1 1 1 50 TYR CB 35.690 . 39.16 2.23 1.1970e-01 17608 1 1 1 1 50 TYR H 8.441 . 8.37 0.75 9.2458e-01 17608 1 1 1 1 50 TYR HA 3.556 . 4.63 0.56 5.5129e-02 17608 1 1 1 1 50 TYR HB2 2.814 . 2.91 0.37 7.9528e-01 17608 1 1 1 1 50 TYR HB3 2.813 . 2.91 0.37 7.9320e-01 17608 1 1 1 1 50 TYR HD1 6.780 . 6.87 0.65 8.8988e-01 17608 1 1 1 1 50 TYR HD2 6.780 . 6.86 0.68 9.0635e-01 17608 1 1 1 1 50 TYR N 113.008 . 120.79 4.69 9.7060e-02 17608 1 1 1 1 66 TYR C 181.212 A 175.39 1.89 2.0671e-03 17608 1 1 1 1 66 TYR CA 64.070 . 58.02 2.64 2.1925e-02 17608 1 1 1 1 66 TYR CB 38.326 . 39.16 2.23 7.0841e-01 17608 1 1 1 1 66 TYR CD1 133.400 . 132.54 1.35 5.2410e-01 17608 1 1 1 1 66 TYR CD2 133.400 . 132.26 1.99 5.6674e-01 17608 1 1 1 1 66 TYR CE1 117.647 . 117.81 2.09 9.3784e-01 17608 1 1 1 1 66 TYR CE2 117.647 . 117.91 2.6 9.1943e-01 17608 1 1 1 1 66 TYR H 8.431 . 8.37 0.75 9.3518e-01 17608 1 1 1 1 66 TYR HA 4.122 . 4.63 0.56 3.6433e-01 17608 1 1 1 1 66 TYR HB2 3.033 . 2.91 0.37 7.3956e-01 17608 1 1 1 1 66 TYR HB3 3.033 . 2.91 0.37 7.3956e-01 17608 1 1 1 1 66 TYR HD1 7.323 . 6.87 0.65 4.8585e-01 17608 1 1 1 1 66 TYR HD2 7.323 . 6.86 0.68 4.9595e-01 17608 1 1 1 1 66 TYR HE1 6.475 . 6.64 0.58 7.7604e-01 17608 1 1 1 1 66 TYR HE2 6.475 . 6.63 0.61 7.9942e-01 17608 1 1 1 1 66 TYR N 117.034 . 120.79 4.69 4.2322e-01 17608 1 1 1 1 103 MET CA 62.732 A 56.16 2.34 4.9766e-03 17608 1 1 1 1 103 MET CB 30.202 . 32.9 2.23 2.2633e-01 17608 1 1 1 1 103 MET CG 31.953 . 32.07 1.45 9.3569e-01 17608 1 1 1 1 103 MET CE 17.966 . 17.21 3.42 8.2505e-01 17608 1 1 1 1 103 MET H 8.111 . 8.26 0.6 8.0388e-01 17608 1 1 1 1 103 MET HA 4.302 . 4.39 0.46 8.4829e-01 17608 1 1 1 1 103 MET HB2 2.232 . 2.03 0.38 5.9502e-01 17608 1 1 1 1 103 MET HB3 2.243 . 2.01 0.36 5.1749e-01 17608 1 1 1 1 103 MET HG2 2.587 . 2.44 0.36 6.8303e-01 17608 1 1 1 1 103 MET HG3 2.587 . 2.41 0.4 6.5813e-01 17608 1 1 1 1 103 MET HE1 2.154 . 1.86 0.47 5.3162e-01 17608 1 1 1 1 103 MET HE2 2.154 . 1.86 0.47 5.3162e-01 17608 1 1 1 1 103 MET HE3 2.154 . 1.86 0.47 5.3162e-01 17608 1 1 1 1 103 MET N 121.830 . 120.1 3.88 6.5569e-01 17608 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 50 TYR VAL 0.46 17608 1 1 1 1 50 TYR ILE 0.34 17608 1 1 1 1 50 TYR CYS 0.13 17608 1 1 1 1 50 TYR PRO 0.03 17608 1 1 1 1 66 TYR TYR 0.7 17608 1 1 1 1 66 TYR CYS 0.29 17608 1 1 1 1 103 MET CYS 0.79 17608 1 1 1 1 103 MET MET 0.14 17608 1 1 1 1 103 MET ILE 0.05 17608 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17608 _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 17608 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17608 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17608 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17608 _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_