data_AVS_bmrb_pdb_report_27632 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 27632 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 101 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 27632 1 1 1 1 112 GLY Anomalous Consistent Consistent Consistent Anomalous Consistent . . 27632 1 1 1 1 120 GLY Anomalous Consistent Consistent Consistent Anomalous Consistent . . 27632 1 1 1 1 124 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 27632 1 1 1 1 132 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 27632 1 1 1 1 147 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 27632 1 1 1 1 188 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 27632 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 101 CYS C 185.181 A 174.95 2.07 7.7122e-07 27632 1 1 1 1 101 CYS CA 53.328 . 58.3 3.33 1.3541e-01 27632 1 1 1 1 101 CYS CB 50.044 . 32.49 6.01 3.4914e-03 27632 1 1 1 1 101 CYS H 8.476 . 8.39 0.67 8.9787e-01 27632 1 1 1 1 101 CYS N 110.570 . 120.17 4.64 3.8549e-02 27632 1 1 1 1 112 GLY C 184.357 A 173.87 1.88 2.4303e-08 27632 1 1 1 1 112 GLY CA 43.863 . 45.35 1.34 2.6713e-01 27632 1 1 1 1 112 GLY H 8.225 . 8.33 0.65 8.7167e-01 27632 1 1 1 1 112 GLY N 107.716 . 109.67 3.87 6.1362e-01 27632 1 1 1 1 120 GLY C 185.639 A 173.87 1.88 3.8471e-10 27632 1 1 1 1 120 GLY CA 44.135 . 45.35 1.34 3.6456e-01 27632 1 1 1 1 120 GLY H 9.460 . 8.33 0.65 8.2130e-02 27632 1 1 1 1 120 GLY N 102.672 . 109.67 3.87 7.0565e-02 27632 1 1 1 1 124 ILE C 185.599 A 175.85 1.92 3.8222e-07 27632 1 1 1 1 124 ILE CB 42.288 . 38.63 2.02 7.0158e-02 27632 1 1 1 1 124 ILE CD1 13.658 . 13.43 1.67 8.9140e-01 27632 1 1 1 1 124 ILE H 7.691 . 8.28 0.68 3.8639e-01 27632 1 1 1 1 124 ILE HD11 0.022 . 0.68 0.29 2.3270e-02 27632 1 1 1 1 124 ILE HD12 0.022 . 0.68 0.29 2.3270e-02 27632 1 1 1 1 124 ILE HD13 0.022 . 0.68 0.29 2.3270e-02 27632 1 1 1 1 124 ILE N 115.755 . 121.46 4.28 1.8255e-01 27632 1 1 1 1 132 SER C 185.269 A 174.62 1.72 5.9678e-10 27632 1 1 1 1 132 SER CA 56.296 . 58.72 2.07 2.4159e-01 27632 1 1 1 1 132 SER CB 66.264 . 63.8 1.48 9.5940e-02 27632 1 1 1 1 132 SER H 7.703 . 8.28 0.59 3.2809e-01 27632 1 1 1 1 132 SER N 114.743 . 116.28 3.52 6.6237e-01 27632 1 1 1 1 147 TRP C 182.255 A 176.12 2.01 2.2714e-03 27632 1 1 1 1 147 TRP CA 58.067 . 57.66 2.58 8.7465e-01 27632 1 1 1 1 147 TRP CB 28.035 . 30.01 2.01 3.2581e-01 27632 1 1 1 1 147 TRP H 9.178 . 8.29 0.79 2.6099e-01 27632 1 1 1 1 147 TRP N 120.799 . 121.68 4.18 8.3307e-01 27632 1 1 1 1 188 HIS C 185.512 A 175.25 1.97 1.8972e-07 27632 1 1 1 1 188 HIS CA 56.016 . 56.52 2.31 8.2729e-01 27632 1 1 1 1 188 HIS CB 32.103 . 30.24 2.07 3.6812e-01 27632 1 1 1 1 188 HIS H 8.178 . 8.24 0.68 9.2735e-01 27632 1 1 1 1 188 HIS N 115.871 . 119.69 4 3.3970e-01 27632 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 101 CYS CYS 0.88 27632 1 1 1 1 101 CYS GLY 0.08 27632 1 1 1 1 101 CYS LEU 0.02 27632 1 1 1 1 112 GLY ARG 0.31 27632 1 1 1 1 112 GLY LEU 0.3 27632 1 1 1 1 112 GLY GLY 0.19 27632 1 1 1 1 112 GLY ASP 0.04 27632 1 1 1 1 112 GLY PHE 0.04 27632 1 1 1 1 112 GLY CYS 0.04 27632 1 1 1 1 112 GLY TYR 0.02 27632 1 1 1 1 112 GLY LYS 0.01 27632 1 1 1 1 120 GLY GLY 0.31 27632 1 1 1 1 120 GLY LEU 0.28 27632 1 1 1 1 120 GLY ARG 0.23 27632 1 1 1 1 120 GLY CYS 0.04 27632 1 1 1 1 120 GLY PHE 0.04 27632 1 1 1 1 120 GLY ASP 0.03 27632 1 1 1 1 120 GLY TYR 0.02 27632 1 1 1 1 124 ILE ILE 0.89 27632 1 1 1 1 124 ILE GLY 0.1 27632 1 1 1 1 132 SER SER 0.94 27632 1 1 1 1 132 SER THR 0.05 27632 1 1 1 1 147 TRP CYS 0.15 27632 1 1 1 1 147 TRP ARG 0.13 27632 1 1 1 1 147 TRP GLN 0.12 27632 1 1 1 1 147 TRP TRP 0.12 27632 1 1 1 1 147 TRP LYS 0.12 27632 1 1 1 1 147 TRP GLU 0.09 27632 1 1 1 1 147 TRP HIS 0.09 27632 1 1 1 1 147 TRP ILE 0.08 27632 1 1 1 1 147 TRP LEU 0.05 27632 1 1 1 1 147 TRP MET 0.01 27632 1 1 1 1 188 HIS MET 0.18 27632 1 1 1 1 188 HIS LYS 0.16 27632 1 1 1 1 188 HIS CYS 0.15 27632 1 1 1 1 188 HIS ARG 0.13 27632 1 1 1 1 188 HIS HIS 0.12 27632 1 1 1 1 188 HIS TRP 0.09 27632 1 1 1 1 188 HIS GLU 0.07 27632 1 1 1 1 188 HIS GLN 0.06 27632 1 1 1 1 188 HIS VAL 0.01 27632 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 27632 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 27632 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 27632 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 27632 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 27632 _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_