data_AVS_bmrb_pdb_report_5104 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5104 _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 5104 1 1 1 1 26 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5104 1 1 1 1 60 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5104 1 1 1 1 74 GLN 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 5104 1 1 1 1 26 LYS C 181.7 M 176.46 2.05 1.0585e-02 5104 1 1 1 1 26 LYS CA 56.4 . 56.84 2.25 8.4496e-01 5104 1 1 1 1 26 LYS CB 33.4 . 32.83 1.88 7.6174e-01 5104 1 1 1 1 26 LYS CG 24.7 . 24.91 1.31 8.7264e-01 5104 1 1 1 1 26 LYS CD 29.6 . 28.78 1.39 5.5524e-01 5104 1 1 1 1 26 LYS CE 43.0 . 41.78 0.98 2.1317e-01 5104 1 1 1 1 26 LYS H 7.67 . 8.22 0.64 3.9013e-01 5104 1 1 1 1 26 LYS HA 3.84 . 4.28 0.45 3.2818e-01 5104 1 1 1 1 26 LYS HB2 1.77 . 1.79 0.25 9.3624e-01 5104 1 1 1 1 26 LYS HB3 1.77 . 1.78 0.26 9.6932e-01 5104 1 1 1 1 26 LYS HG3 1.55 . 1.37 0.29 5.3480e-01 5104 1 1 1 1 26 LYS HD2 1.77 . 1.61 0.25 5.2217e-01 5104 1 1 1 1 26 LYS HD3 1.77 . 1.61 0.25 5.2217e-01 5104 1 1 1 1 26 LYS HE2 3.12 . 2.93 0.2 3.4211e-01 5104 1 1 1 1 26 LYS HE3 3.12 . 2.93 0.2 3.4211e-01 5104 1 1 1 1 26 LYS N 117.9 . 121.16 4.11 4.2767e-01 5104 1 1 1 1 60 PHE C 181.8 M 175.49 2.13 3.0521e-03 5104 1 1 1 1 60 PHE CA 63.2 . 58.25 2.73 6.9803e-02 5104 1 1 1 1 60 PHE CB 39.5 . 39.95 2.04 8.2541e-01 5104 1 1 1 1 60 PHE H 9.21 . 8.42 0.74 2.8572e-01 5104 1 1 1 1 60 PHE HA 4.32 . 4.62 0.58 6.0499e-01 5104 1 1 1 1 60 PHE HB2 3.01 . 2.99 0.37 9.5689e-01 5104 1 1 1 1 60 PHE HB3 3.76 . 2.97 0.38 3.7622e-02 5104 1 1 1 1 60 PHE HD1 7.58 . 6.91 0.82 4.1389e-01 5104 1 1 1 1 60 PHE HD2 7.58 . 6.89 0.86 4.2236e-01 5104 1 1 1 1 60 PHE N 119.5 . 120.69 4.18 7.7588e-01 5104 1 1 1 1 74 GLN C 176.6 . 176.39 1.96 9.1468e-01 5104 1 1 1 1 74 GLN CA 61.5 M 56.62 2.19 2.5860e-02 5104 1 1 1 1 74 GLN CB 28.0 . 29.1 1.97 5.7659e-01 5104 1 1 1 1 74 GLN CG 35.2 . 33.72 1.1 1.7848e-01 5104 1 1 1 1 74 GLN H 9.44 . 8.22 0.62 4.9098e-02 5104 1 1 1 1 74 GLN HA 3.73 . 4.28 0.44 2.1130e-01 5104 1 1 1 1 74 GLN HB2 2.05 . 2.05 0.28 1.0000e+00 5104 1 1 1 1 74 GLN HB3 2.18 . 2.04 0.29 6.2927e-01 5104 1 1 1 1 74 GLN HG2 2.27 . 2.32 0.29 8.6311e-01 5104 1 1 1 1 74 GLN HG3 2.71 . 2.32 0.29 1.7868e-01 5104 1 1 1 1 74 GLN HE21 6.53 . 7.17 0.46 1.6413e-01 5104 1 1 1 1 74 GLN HE22 7.54 . 7.07 0.49 3.3747e-01 5104 1 1 1 1 74 GLN N 122.5 . 119.92 4.01 5.1997e-01 5104 1 1 1 1 74 GLN NE2 110.7 . 111.81 2.2 6.1388e-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 5104 1 1 1 1 26 LYS CYS 0.37 5104 1 1 1 1 26 LYS LYS 0.32 5104 1 1 1 1 26 LYS ARG 0.22 5104 1 1 1 1 26 LYS GLY 0.03 5104 1 1 1 1 26 LYS MET 0.03 5104 1 1 1 1 60 PHE ILE 0.59 5104 1 1 1 1 60 PHE PHE 0.14 5104 1 1 1 1 60 PHE CYS 0.13 5104 1 1 1 1 60 PHE TYR 0.11 5104 1 1 1 1 74 GLN CYS 0.35 5104 1 1 1 1 74 GLN ILE 0.32 5104 1 1 1 1 74 GLN GLU 0.12 5104 1 1 1 1 74 GLN LYS 0.07 5104 1 1 1 1 74 GLN PRO 0.06 5104 1 1 1 1 74 GLN GLN 0.04 5104 1 1 1 1 74 GLN ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5104 _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 5104 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 5104 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5104 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5104 _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_