data_AVS_bmrb_pdb_report_5798 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5798 _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 5798 1 1 1 1 49 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5798 1 1 1 1 80 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CH2 > CZ2" 0.9900 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 5798 1 1 1 1 49 LYS C 169.9 M 176.46 2.05 1.3743e-03 5798 1 1 1 1 49 LYS CA 58.72 . 56.84 2.25 4.0341e-01 5798 1 1 1 1 49 LYS CB 32.157 . 32.83 1.88 7.2036e-01 5798 1 1 1 1 49 LYS CG 25.27 . 24.91 1.31 7.8346e-01 5798 1 1 1 1 49 LYS CD 29.000 . 28.78 1.39 8.7424e-01 5798 1 1 1 1 49 LYS CE 42.437 . 41.78 0.98 5.0260e-01 5798 1 1 1 1 49 LYS H 7.66 . 8.22 0.64 3.8157e-01 5798 1 1 1 1 49 LYS HA 4.24 . 4.28 0.45 9.2917e-01 5798 1 1 1 1 49 LYS HB2 1.908 . 1.79 0.25 6.3693e-01 5798 1 1 1 1 49 LYS HB3 2.014 . 1.78 0.26 3.6812e-01 5798 1 1 1 1 49 LYS HG2 1.66 . 1.38 0.27 2.9972e-01 5798 1 1 1 1 49 LYS HG3 1.66 . 1.37 0.29 3.1731e-01 5798 1 1 1 1 49 LYS HD2 1.799 . 1.61 0.25 4.4965e-01 5798 1 1 1 1 49 LYS HD3 1.735 . 1.61 0.25 6.1707e-01 5798 1 1 1 1 49 LYS HE2 2.99 . 2.93 0.2 7.6418e-01 5798 1 1 1 1 49 LYS HE3 2.99 . 2.93 0.2 7.6418e-01 5798 1 1 1 1 49 LYS N 122.89 . 121.16 4.11 6.7381e-01 5798 1 1 1 1 80 TRP C 174.0 . 176.1 1.89 2.6652e-01 5798 1 1 1 1 80 TRP CA 58.48 . 57.71 2.65 7.7138e-01 5798 1 1 1 1 80 TRP CB 31.7 . 30.16 2.19 4.8193e-01 5798 1 1 1 1 80 TRP CD1 127.2 . 126.16 1.76 5.5458e-01 5798 1 1 1 1 80 TRP CE3 131.9 M 120.38 1.5 1.5909e-14 5798 1 1 1 1 80 TRP CZ2 124.1 M 114.19 1.09 9.7464e-20 5798 1 1 1 1 80 TRP CH2 113.6 M 123.75 1.34 3.6016e-14 5798 1 1 1 1 80 TRP H 8.72 . 8.35 0.84 6.5959e-01 5798 1 1 1 1 80 TRP HA 4.20 . 4.74 0.55 3.2619e-01 5798 1 1 1 1 80 TRP HB2 2.92 . 3.22 0.36 4.0466e-01 5798 1 1 1 1 80 TRP HB3 3.16 . 3.18 0.36 9.5570e-01 5798 1 1 1 1 80 TRP HD1 7.04 . 7.16 0.34 7.2413e-01 5798 1 1 1 1 80 TRP HE1 9.485 . 10.13 0.53 2.2361e-01 5798 1 1 1 1 80 TRP HE3 7.13 . 7.17 1.03 9.6902e-01 5798 1 1 1 1 80 TRP HZ2 6.712 . 7.14 0.89 6.3059e-01 5798 1 1 1 1 80 TRP HH2 6.842 . 6.82 0.94 9.8133e-01 5798 1 1 1 1 80 TRP N 121.35 . 121.87 4.58 9.0960e-01 5798 1 1 1 1 80 TRP NE1 127.8 . 129.48 2.56 5.1166e-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 5798 1 1 1 1 49 LYS LYS 0.56 5798 1 1 1 1 49 LYS ARG 0.37 5798 1 1 1 1 49 LYS MET 0.02 5798 1 1 1 1 49 LYS GLY 0.02 5798 1 1 1 1 80 TRP HIS 0.98 5798 1 1 1 1 80 TRP TYR 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5798 _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 5798 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 5798 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5798 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5798 _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_