data_AVS_bmrb_pdb_report_4869 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4869 _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 4869 1 1 1 1 28 TYR Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 4869 1 1 1 1 70 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4869 1 1 1 1 73 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4869 1 1 1 1 81 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 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 4869 1 1 1 1 28 TYR CA 57.0 . 58.02 2.64 6.9923e-01 4869 1 1 1 1 28 TYR CB 34.8 . 39.16 2.23 5.0565e-02 4869 1 1 1 1 28 TYR CD1 130.4 . 132.54 1.35 1.1292e-01 4869 1 1 1 1 28 TYR CD2 130.4 . 132.26 1.99 3.4996e-01 4869 1 1 1 1 28 TYR CE1 114.7 . 117.81 2.09 1.3674e-01 4869 1 1 1 1 28 TYR CE2 114.7 M 117.91 2.6 2.1697e-01 4869 1 1 1 1 28 TYR H 8.32 . 8.37 0.75 9.4685e-01 4869 1 1 1 1 28 TYR HA 2.34 S 4.63 0.56 4.3270e-05 4869 1 1 1 1 28 TYR HB2 2.09 . 2.91 0.37 2.6677e-02 4869 1 1 1 1 28 TYR HB3 2.00 . 2.91 0.37 1.3915e-02 4869 1 1 1 1 28 TYR HD1 6.06 . 6.87 0.65 2.1271e-01 4869 1 1 1 1 28 TYR HD2 6.06 . 6.86 0.68 2.3941e-01 4869 1 1 1 1 28 TYR HE1 6.48 . 6.64 0.58 7.8265e-01 4869 1 1 1 1 28 TYR HE2 6.48 . 6.63 0.61 8.0576e-01 4869 1 1 1 1 28 TYR N 115.5 . 120.79 4.69 2.5935e-01 4869 1 1 1 1 70 TYR CA 59.0 . 58.02 2.64 7.1048e-01 4869 1 1 1 1 70 TYR CB 35.6 . 39.16 2.23 1.1040e-01 4869 1 1 1 1 70 TYR CD1 129.0 . 132.54 1.35 8.7358e-03 4869 1 1 1 1 70 TYR CD2 129.0 . 132.26 1.99 1.0138e-01 4869 1 1 1 1 70 TYR CE1 114.7 . 117.81 2.09 1.3674e-01 4869 1 1 1 1 70 TYR CE2 114.7 M 117.91 2.6 2.1697e-01 4869 1 1 1 1 70 TYR H 7.15 . 8.37 0.75 1.0381e-01 4869 1 1 1 1 70 TYR HA 4.08 . 4.63 0.56 3.2603e-01 4869 1 1 1 1 70 TYR HB2 3.36 . 2.91 0.37 2.2390e-01 4869 1 1 1 1 70 TYR HB3 3.80 . 2.91 0.37 1.6155e-02 4869 1 1 1 1 70 TYR HD1 7.32 . 6.87 0.65 4.8874e-01 4869 1 1 1 1 70 TYR HD2 7.32 . 6.86 0.68 4.9874e-01 4869 1 1 1 1 70 TYR HE1 7.09 . 6.64 0.58 4.3783e-01 4869 1 1 1 1 70 TYR HE2 7.09 . 6.63 0.61 4.5079e-01 4869 1 1 1 1 70 TYR N 116.2 . 120.79 4.69 3.2774e-01 4869 1 1 1 1 73 LYS CA 57.0 . 56.84 2.25 9.4331e-01 4869 1 1 1 1 73 LYS CB 27.8 . 32.83 1.88 7.4611e-03 4869 1 1 1 1 73 LYS CG 23.3 . 24.91 1.31 2.1907e-01 4869 1 1 1 1 73 LYS CD 27.9 . 28.78 1.39 5.2667e-01 4869 1 1 1 1 73 LYS CE 38.9 . 41.78 0.98 3.2951e-03 4869 1 1 1 1 73 LYS H 7.31 . 8.22 0.64 1.5506e-01 4869 1 1 1 1 73 LYS HA 3.65 . 4.28 0.45 1.6151e-01 4869 1 1 1 1 73 LYS HB2 1.19 . 1.79 0.25 1.6395e-02 4869 1 1 1 1 73 LYS HB3 0.21 S 1.78 0.26 1.5559e-09 4869 1 1 1 1 73 LYS HG2 1.30 . 1.38 0.27 7.6700e-01 4869 1 1 1 1 73 LYS HG3 0.96 . 1.37 0.29 1.5742e-01 4869 1 1 1 1 73 LYS HD2 0.11 M 1.61 0.25 1.9732e-09 4869 1 1 1 1 73 LYS HD3 1.16 . 1.61 0.25 7.1861e-02 4869 1 1 1 1 73 LYS HE2 2.68 . 2.93 0.2 2.1130e-01 4869 1 1 1 1 73 LYS HE3 2.68 . 2.93 0.2 2.1130e-01 4869 1 1 1 1 73 LYS N 119.6 . 121.16 4.11 7.0427e-01 4869 1 1 1 1 81 TYR CA 59.3 . 58.02 2.64 6.2778e-01 4869 1 1 1 1 81 TYR CB 35.8 . 39.16 2.23 1.3188e-01 4869 1 1 1 1 81 TYR CD1 131.5 . 132.54 1.35 4.4108e-01 4869 1 1 1 1 81 TYR CD2 131.5 . 132.26 1.99 7.0253e-01 4869 1 1 1 1 81 TYR CE1 114.8 . 117.81 2.09 1.4981e-01 4869 1 1 1 1 81 TYR CE2 114.8 M 117.91 2.6 2.3164e-01 4869 1 1 1 1 81 TYR H 8.58 . 8.37 0.75 7.7948e-01 4869 1 1 1 1 81 TYR HA 4.03 . 4.63 0.56 2.8398e-01 4869 1 1 1 1 81 TYR HB2 3.14 . 2.91 0.37 5.3419e-01 4869 1 1 1 1 81 TYR HB3 3.14 . 2.91 0.37 5.3419e-01 4869 1 1 1 1 81 TYR HD1 7.18 . 6.87 0.65 6.3342e-01 4869 1 1 1 1 81 TYR HD2 7.18 . 6.86 0.68 6.3793e-01 4869 1 1 1 1 81 TYR HE1 6.66 . 6.64 0.58 9.7249e-01 4869 1 1 1 1 81 TYR HE2 6.66 . 6.63 0.61 9.6078e-01 4869 1 1 1 1 81 TYR N 120.8 . 120.79 4.69 9.9830e-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 4869 1 1 1 1 28 TYR TYR 0.91 4869 1 1 1 1 28 TYR TRP 0.08 4869 1 1 1 1 70 TYR TRP 0.81 4869 1 1 1 1 70 TYR TYR 0.18 4869 1 1 1 1 73 LYS LEU 0.89 4869 1 1 1 1 73 LYS ALA 0.06 4869 1 1 1 1 73 LYS LYS 0.01 4869 1 1 1 1 73 LYS MET 0.01 4869 1 1 1 1 73 LYS ARG 0.01 4869 1 1 1 1 81 TYR TYR 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4869 _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 4869 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 4869 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4869 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4869 _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_