data_AVS_bmrb_pdb_report_16795 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16795 _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 30 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16795 1 1 1 1 36 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16795 1 1 1 1 42 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 16795 1 1 1 1 42 LYS . . . . . . "HE3 > HB3" 0.9974 16795 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 30 TYR CA 58.3 . 58.02 2.64 9.1553e-01 16795 1 1 1 1 30 TYR CB 33.6 . 39.16 2.23 1.2657e-02 16795 1 1 1 1 30 TYR CD1 131.5 . 132.54 1.35 4.4108e-01 16795 1 1 1 1 30 TYR CE1 117.3 . 117.81 2.09 8.0722e-01 16795 1 1 1 1 30 TYR H 7.79 . 8.37 0.75 4.3933e-01 16795 1 1 1 1 30 TYR HA 4.07 . 4.63 0.56 3.1731e-01 16795 1 1 1 1 30 TYR HB2 0.84 S 2.91 0.37 2.2114e-08 16795 1 1 1 1 30 TYR HB3 0.10 A 2.91 0.37 3.0876e-14 16795 1 1 1 1 30 TYR HD1 6.50 . 6.87 0.65 5.6920e-01 16795 1 1 1 1 30 TYR HD2 6.50 . 6.86 0.68 5.9652e-01 16795 1 1 1 1 30 TYR HE1 6.74 . 6.64 0.58 8.6311e-01 16795 1 1 1 1 30 TYR HE2 6.74 . 6.63 0.61 8.5690e-01 16795 1 1 1 1 30 TYR N 121.2 . 120.79 4.69 9.3034e-01 16795 1 1 1 1 36 ILE CA 60.2 . 61.59 2.78 6.1707e-01 16795 1 1 1 1 36 ILE CB 40.6 . 38.58 2.09 3.3379e-01 16795 1 1 1 1 36 ILE CG1 26.9 . 27.65 2.32 7.4649e-01 16795 1 1 1 1 36 ILE CG2 17.0 . 17.36 1.6 8.2198e-01 16795 1 1 1 1 36 ILE CD1 13.0 . 13.41 1.91 8.3003e-01 16795 1 1 1 1 36 ILE H 11.20 A 8.26 0.71 3.4603e-05 16795 1 1 1 1 36 ILE HA 4.45 . 4.2 0.56 6.5529e-01 16795 1 1 1 1 36 ILE HB 1.90 . 1.8 0.31 7.4701e-01 16795 1 1 1 1 36 ILE HG12 1.28 . 1.3 0.4 9.6012e-01 16795 1 1 1 1 36 ILE HG13 1.84 . 1.24 0.4 1.3361e-01 16795 1 1 1 1 36 ILE HG21 0.94 . 0.8 0.29 6.2927e-01 16795 1 1 1 1 36 ILE HG22 0.94 . 0.8 0.29 6.2927e-01 16795 1 1 1 1 36 ILE HG23 0.94 . 0.8 0.29 6.2927e-01 16795 1 1 1 1 36 ILE HD11 1.02 . 0.7 0.3 2.8612e-01 16795 1 1 1 1 36 ILE HD12 1.02 . 0.7 0.3 2.8612e-01 16795 1 1 1 1 36 ILE HD13 1.02 . 0.7 0.3 2.8612e-01 16795 1 1 1 1 36 ILE N 124.5 . 121.6 4.72 5.3895e-01 16795 1 1 1 1 42 LYS CA 55.3 . 56.84 2.25 4.9369e-01 16795 1 1 1 1 42 LYS CB 35.5 . 32.83 1.88 1.5555e-01 16795 1 1 1 1 42 LYS CG 23.3 . 24.91 1.31 2.1907e-01 16795 1 1 1 1 42 LYS CD 29.1 . 28.78 1.39 8.1792e-01 16795 1 1 1 1 42 LYS CE 40.9 . 41.78 0.98 3.6921e-01 16795 1 1 1 1 42 LYS H 9.59 . 8.22 0.64 3.2304e-02 16795 1 1 1 1 42 LYS HA 4.63 . 4.28 0.45 4.3670e-01 16795 1 1 1 1 42 LYS HB2 1.49 . 1.79 0.25 2.3014e-01 16795 1 1 1 1 42 LYS HB3 1.51 . 1.78 0.26 2.9906e-01 16795 1 1 1 1 42 LYS HG2 0.79 . 1.38 0.27 2.8875e-02 16795 1 1 1 1 42 LYS HG3 0.79 . 1.37 0.29 4.5500e-02 16795 1 1 1 1 42 LYS HD2 0.49 S 1.61 0.25 7.4643e-06 16795 1 1 1 1 42 LYS HD3 0.86 . 1.61 0.25 2.6998e-03 16795 1 1 1 1 42 LYS HE2 1.82 S 2.93 0.2 2.8567e-08 16795 1 1 1 1 42 LYS HE3 1.12 A 2.93 0.2 1.4297e-19 16795 1 1 1 1 42 LYS N 119.3 . 121.16 4.11 6.5087e-01 16795 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 30 TYR HIS 0.69 16795 1 1 1 1 30 TYR TYR 0.25 16795 1 1 1 1 30 TYR TRP 0.04 16795 1 1 1 1 36 ILE ILE 0.99 16795 1 1 1 1 42 LYS LYS 0.77 16795 1 1 1 1 42 LYS MET 0.11 16795 1 1 1 1 42 LYS ALA 0.06 16795 1 1 1 1 42 LYS ARG 0.04 16795 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16795 _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 16795 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16795 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16795 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16795 _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_