data_AVS_bmrb_pdb_report_4985 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4985 _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 4985 1 1 1 1 23 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4985 1 1 1 1 96 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4985 1 1 1 1 119 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 4985 1 1 1 1 119 LYS . . . . . . "HE2 > HB3" 0.9957 4985 1 1 1 1 119 LYS . . . . . . "HE2 > HD2" 0.9981 4985 1 1 1 1 119 LYS . . . . . . "HE2 > HD3" 0.9989 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 4985 1 1 1 1 23 ALA C 179.3 . 177.8 2.18 4.9141e-01 4985 1 1 1 1 23 ALA CA 54.4 . 53.16 2.06 5.4721e-01 4985 1 1 1 1 23 ALA CB 18.2 . 18.9 1.85 7.0515e-01 4985 1 1 1 1 23 ALA H 11.59 M 8.2 0.6 1.6045e-08 4985 1 1 1 1 23 ALA HA 3.54 . 4.26 0.42 8.6476e-02 4985 1 1 1 1 23 ALA HB 1.24 . 1.38 0.25 5.7548e-01 4985 1 1 1 1 23 ALA N 126.2 . 123.23 3.7 4.2215e-01 4985 1 1 1 1 96 PHE C 173.0 . 175.49 2.13 2.4240e-01 4985 1 1 1 1 96 PHE CA 55.5 . 58.25 2.73 3.1378e-01 4985 1 1 1 1 96 PHE CB 45.8 . 39.95 2.04 4.1354e-03 4985 1 1 1 1 96 PHE H 8.83 . 8.42 0.74 5.7954e-01 4985 1 1 1 1 96 PHE HA 6.66 M 4.62 0.58 4.3606e-04 4985 1 1 1 1 96 PHE HB2 2.50 . 2.99 0.37 1.8540e-01 4985 1 1 1 1 96 PHE HB3 3.11 . 2.97 0.38 7.1256e-01 4985 1 1 1 1 96 PHE N 117.8 . 120.69 4.18 4.8932e-01 4985 1 1 1 1 119 LYS C 177.8 . 176.46 2.05 5.1333e-01 4985 1 1 1 1 119 LYS CA 56.7 . 56.84 2.25 9.5039e-01 4985 1 1 1 1 119 LYS CB 30.0 . 32.83 1.88 1.3224e-01 4985 1 1 1 1 119 LYS CG 24.0 . 24.91 1.31 4.8727e-01 4985 1 1 1 1 119 LYS CD 25.0 . 28.78 1.39 6.5396e-03 4985 1 1 1 1 119 LYS CE 40.4 . 41.78 0.98 1.5908e-01 4985 1 1 1 1 119 LYS H 8.30 . 8.22 0.64 9.0052e-01 4985 1 1 1 1 119 LYS HA 3.93 . 4.28 0.45 4.3670e-01 4985 1 1 1 1 119 LYS HB2 1.30 . 1.79 0.25 4.9996e-02 4985 1 1 1 1 119 LYS HB3 1.44 . 1.78 0.26 1.9098e-01 4985 1 1 1 1 119 LYS HG2 0.39 S 1.38 0.27 2.4573e-04 4985 1 1 1 1 119 LYS HG3 0.77 . 1.37 0.29 3.8549e-02 4985 1 1 1 1 119 LYS HD2 1.30 . 1.61 0.25 2.1498e-01 4985 1 1 1 1 119 LYS HD3 1.35 . 1.61 0.25 2.9834e-01 4985 1 1 1 1 119 LYS HE2 1.00 M 2.93 0.2 4.9156e-22 4985 1 1 1 1 119 LYS HE3 2.06 S 2.93 0.2 1.3614e-05 4985 1 1 1 1 119 LYS N 123.3 . 121.16 4.11 6.0259e-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 4985 1 1 1 1 23 ALA ALA 0.49 4985 1 1 1 1 23 ALA MET 0.45 4985 1 1 1 1 23 ALA CYS 0.02 4985 1 1 1 1 23 ALA ILE 0.01 4985 1 1 1 1 96 PHE GLY 0.62 4985 1 1 1 1 96 PHE CYS 0.16 4985 1 1 1 1 96 PHE LEU 0.15 4985 1 1 1 1 96 PHE ARG 0.03 4985 1 1 1 1 119 LYS CYS 0.73 4985 1 1 1 1 119 LYS LEU 0.13 4985 1 1 1 1 119 LYS ARG 0.07 4985 1 1 1 1 119 LYS LYS 0.02 4985 1 1 1 1 119 LYS VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4985 _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 4985 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 4985 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4985 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4985 _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_