data_AVS_bmrb_pdb_report_4236 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4236 _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 4236 1 1 1 1 19 VAL Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 4236 1 1 1 1 74 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4236 1 1 1 1 102 ALA Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4236 1 1 1 1 189 GLY Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA2" 0.9980 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 4236 1 1 1 1 19 VAL C 176.12 . 175.69 2.03 8.3225e-01 4236 1 1 1 1 19 VAL CA 62.19 . 62.48 3.04 9.2400e-01 4236 1 1 1 1 19 VAL CB 20.24 M 32.66 1.91 7.8934e-11 4236 1 1 1 1 19 VAL H 8.01 . 8.29 0.71 6.9331e-01 4236 1 1 1 1 19 VAL HA 4.15 . 4.16 0.57 9.8600e-01 4236 1 1 1 1 19 VAL N 119.10 . 121.02 4.96 6.9868e-01 4236 1 1 1 1 74 LYS C 181.83 M 176.46 2.05 8.8056e-03 4236 1 1 1 1 74 LYS CA 60.17 . 56.84 2.25 1.3887e-01 4236 1 1 1 1 74 LYS CB 31.61 . 32.83 1.88 5.1638e-01 4236 1 1 1 1 74 LYS H 8.95 . 8.22 0.64 2.5403e-01 4236 1 1 1 1 74 LYS HA 4.42 . 4.28 0.45 7.5572e-01 4236 1 1 1 1 74 LYS N 119.34 . 121.16 4.11 6.5789e-01 4236 1 1 1 1 102 ALA C 175.68 . 177.8 2.18 3.3081e-01 4236 1 1 1 1 102 ALA CA 51.17 . 53.16 2.06 3.3403e-01 4236 1 1 1 1 102 ALA CB 18.43 . 18.9 1.85 7.9945e-01 4236 1 1 1 1 102 ALA H 7.07 . 8.2 0.6 5.9655e-02 4236 1 1 1 1 102 ALA HA 4.56 . 4.26 0.42 4.7505e-01 4236 1 1 1 1 102 ALA N 18.28 M 123.23 3.7 0.0000e+00 4236 1 1 1 1 189 GLY C 169.85 . 174.04 1.94 3.0789e-02 4236 1 1 1 1 189 GLY CA 44.75 . 45.33 1.42 6.8294e-01 4236 1 1 1 1 189 GLY H 4.05 S 8.34 0.74 6.7392e-09 4236 1 1 1 1 189 GLY HA2 8.62 M 3.95 0.4 1.7107e-31 4236 1 1 1 1 189 GLY HA3 4.05 . 3.93 0.4 7.6418e-01 4236 1 1 1 1 189 GLY N 113.88 . 109.91 4.29 3.5475e-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 4236 1 1 1 1 19 VAL THR 0.75 4236 1 1 1 1 19 VAL ILE 0.21 4236 1 1 1 1 19 VAL MET 0.02 4236 1 1 1 1 74 LYS VAL 0.25 4236 1 1 1 1 74 LYS ARG 0.14 4236 1 1 1 1 74 LYS GLU 0.12 4236 1 1 1 1 74 LYS LYS 0.1 4236 1 1 1 1 74 LYS MET 0.08 4236 1 1 1 1 74 LYS HIS 0.08 4236 1 1 1 1 74 LYS ILE 0.08 4236 1 1 1 1 74 LYS PRO 0.06 4236 1 1 1 1 74 LYS GLN 0.04 4236 1 1 1 1 102 ALA ALA 0.86 4236 1 1 1 1 102 ALA MET 0.13 4236 1 1 1 1 189 GLY GLY 0.63 4236 1 1 1 1 189 GLY LEU 0.18 4236 1 1 1 1 189 GLY ARG 0.12 4236 1 1 1 1 189 GLY PHE 0.01 4236 1 1 1 1 189 GLY ASP 0.01 4236 1 1 1 1 189 GLY TYR 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4236 _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 4236 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 4236 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4236 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4236 _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_