data_AVS_bmrb_pdb_report_18356 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18356 _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 3 SER Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 18356 1 1 1 1 120 MET Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 18356 1 1 1 1 122 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 18356 1 1 1 1 151 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18356 1 1 1 1 162 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 18356 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 3 SER CA 55.8 . 58.72 2.07 1.5835e-01 18356 1 1 1 1 3 SER CB 61.3 . 63.8 1.48 9.1183e-02 18356 1 1 1 1 3 SER HA 3.86 . 4.48 0.4 1.2114e-01 18356 1 1 1 1 3 SER HB2 1.38 A 3.88 0.25 1.5240e-23 18356 1 1 1 1 3 SER HB3 1.38 A 3.85 0.27 5.7918e-20 18356 1 1 1 1 120 MET C 179.5 . 176.18 2.09 1.1217e-01 18356 1 1 1 1 120 MET CA 59.1 . 56.11 2.23 1.7998e-01 18356 1 1 1 1 120 MET CB 32.4 . 32.99 2.24 7.9225e-01 18356 1 1 1 1 120 MET CG 40.8 A 32.01 1.24 1.3537e-12 18356 1 1 1 1 120 MET H 8.42 . 8.26 0.6 7.8973e-01 18356 1 1 1 1 120 MET HA 4.29 . 4.41 0.48 8.0259e-01 18356 1 1 1 1 120 MET HB2 2.23 . 2.03 0.34 5.5637e-01 18356 1 1 1 1 120 MET HB3 2.57 . 1.99 0.34 8.8030e-02 18356 1 1 1 1 120 MET HG2 2.82 . 2.42 0.35 2.5310e-01 18356 1 1 1 1 120 MET HG3 2.82 . 2.39 0.38 2.5781e-01 18356 1 1 1 1 120 MET N 117.4 . 120.09 3.57 4.5115e-01 18356 1 1 1 1 122 TYR C 180.7 . 175.4 1.99 7.7375e-03 18356 1 1 1 1 122 TYR CA 61.4 . 58.13 2.51 1.9265e-01 18356 1 1 1 1 122 TYR CB 38.3 . 39.32 2.16 6.3677e-01 18356 1 1 1 1 122 TYR CD1 119.2 S 132.77 1.17 4.2039e-31 18356 1 1 1 1 122 TYR CD2 119.2 S 132.73 1.3 2.2870e-25 18356 1 1 1 1 122 TYR CE1 134.5 S 117.93 1.19 4.5050e-44 18356 1 1 1 1 122 TYR CE2 134.5 A 117.9 1.18 5.9907e-45 18356 1 1 1 1 122 TYR H 8.61 . 8.32 0.73 6.9118e-01 18356 1 1 1 1 122 TYR HA 4.23 . 4.63 0.56 4.7505e-01 18356 1 1 1 1 122 TYR HB2 2.84 . 2.91 0.37 8.4994e-01 18356 1 1 1 1 122 TYR HB3 3.04 . 2.84 0.39 6.0808e-01 18356 1 1 1 1 122 TYR HD1 7.08 . 6.93 0.3 6.1707e-01 18356 1 1 1 1 122 TYR HD2 7.08 . 6.93 0.3 6.1707e-01 18356 1 1 1 1 122 TYR HE1 6.57 . 6.7 0.23 5.7193e-01 18356 1 1 1 1 122 TYR HE2 6.57 . 6.71 0.23 5.4273e-01 18356 1 1 1 1 122 TYR N 121.3 . 120.52 4.2 8.5267e-01 18356 1 1 1 1 151 HIS C 175.9 . 175.25 1.97 7.4144e-01 18356 1 1 1 1 151 HIS CA 62.3 . 56.52 2.31 1.2344e-02 18356 1 1 1 1 151 HIS CB 31.9 . 30.24 2.07 4.2259e-01 18356 1 1 1 1 151 HIS CD2 113.6 . 120.49 3.42 4.3945e-02 18356 1 1 1 1 151 HIS CE1 136.6 . 137.71 2.12 6.0057e-01 18356 1 1 1 1 151 HIS H 9.51 . 8.24 0.68 6.1811e-02 18356 1 1 1 1 151 HIS HA 4.67 . 4.61 0.43 8.8903e-01 18356 1 1 1 1 151 HIS HB2 2.02 . 3.1 0.36 2.6998e-03 18356 1 1 1 1 151 HIS HB3 2.61 . 3.04 0.38 2.5781e-01 18356 1 1 1 1 151 HIS HD2 6.20 . 7 0.43 6.2820e-02 18356 1 1 1 1 151 HIS HE1 6.34 S 7.95 0.48 7.9604e-04 18356 1 1 1 1 151 HIS HE2 6.34 A 9.64 2.6 2.0436e-01 18356 1 1 1 1 151 HIS N 125.7 . 119.69 4 1.3297e-01 18356 1 1 1 1 162 TYR C 176.0 . 175.4 1.99 7.6303e-01 18356 1 1 1 1 162 TYR CA 59.0 . 58.13 2.51 7.2888e-01 18356 1 1 1 1 162 TYR CB 39.8 . 39.32 2.16 8.2414e-01 18356 1 1 1 1 162 TYR CD1 118.7 S 132.77 1.17 2.6056e-33 18356 1 1 1 1 162 TYR CD2 118.7 S 132.73 1.3 3.7427e-27 18356 1 1 1 1 162 TYR CE1 134.4 S 117.93 1.19 1.4552e-43 18356 1 1 1 1 162 TYR CE2 134.4 A 117.9 1.18 1.9782e-44 18356 1 1 1 1 162 TYR H 8.09 . 8.32 0.73 7.5271e-01 18356 1 1 1 1 162 TYR HA 4.75 . 4.63 0.56 8.3032e-01 18356 1 1 1 1 162 TYR HB2 2.87 . 2.91 0.37 9.1391e-01 18356 1 1 1 1 162 TYR HB3 3.37 . 2.84 0.39 1.7415e-01 18356 1 1 1 1 162 TYR HD1 7.35 . 6.93 0.3 1.6151e-01 18356 1 1 1 1 162 TYR HD2 7.35 . 6.93 0.3 1.6151e-01 18356 1 1 1 1 162 TYR HE1 6.79 . 6.7 0.23 6.9557e-01 18356 1 1 1 1 162 TYR HE2 6.79 . 6.71 0.23 7.2797e-01 18356 1 1 1 1 162 TYR N 115.4 . 120.52 4.2 2.2283e-01 18356 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 3 SER SER 0.99 18356 1 1 1 1 120 MET CYS 0.67 18356 1 1 1 1 120 MET LYS 0.29 18356 1 1 1 1 120 MET ARG 0.01 18356 1 1 1 1 120 MET ILE 0.01 18356 1 1 1 1 122 TYR CYS 0.99 18356 1 1 1 1 151 HIS CYS 0.95 18356 1 1 1 1 151 HIS HIS 0.04 18356 1 1 1 1 162 TYR CYS 0.99 18356 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18356 _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 18356 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18356 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18356 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18356 _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_