data_AVS_bmrb_pdb_report_5222 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5222 _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 5222 1 1 1 1 57 HIS Anomalous Consistent Suspicious Suspicious Anomalous Consistent "HA > HB2" 0.9926 5222 1 1 1 1 85 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5222 1 1 1 1 139 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 5222 1 1 1 1 140 PRO Anomalous Consistent Consistent Suspicious Anomalous Indeterminable . . 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 5222 1 1 1 1 57 HIS C 177.7 . 175.19 2.14 2.4084e-01 5222 1 1 1 1 57 HIS CA 57.2 . 56.37 2.4 7.2947e-01 5222 1 1 1 1 57 HIS CB 22.4 M 29.95 2.15 4.4537e-04 5222 1 1 1 1 57 HIS H 8.88 . 8.25 0.74 3.9457e-01 5222 1 1 1 1 57 HIS HA 2.41 S 4.62 0.51 1.4687e-05 5222 1 1 1 1 57 HIS HB2 2.57 . 3.12 0.43 2.0087e-01 5222 1 1 1 1 57 HIS HB3 1.71 . 3.11 0.45 1.8638e-03 5222 1 1 1 1 57 HIS N 118.4 . 119.44 4.52 8.1802e-01 5222 1 1 1 1 85 TRP C 171.4 . 176.1 1.89 1.2891e-02 5222 1 1 1 1 85 TRP CA 53.1 . 57.71 2.65 8.1925e-02 5222 1 1 1 1 85 TRP CB 24.6 . 30.16 2.19 1.1123e-02 5222 1 1 1 1 85 TRP H 5.53 M 8.35 0.84 7.8752e-04 5222 1 1 1 1 85 TRP HA 5.00 . 4.74 0.55 6.3641e-01 5222 1 1 1 1 85 TRP HB2 4.16 . 3.22 0.36 9.0249e-03 5222 1 1 1 1 85 TRP HB3 2.35 . 3.18 0.36 2.1135e-02 5222 1 1 1 1 85 TRP N 117.2 . 121.87 4.58 3.0789e-01 5222 1 1 1 1 139 PHE CA 53.8 . 58.25 2.73 1.0309e-01 5222 1 1 1 1 139 PHE CB 37.2 . 39.95 2.04 1.7765e-01 5222 1 1 1 1 139 PHE H 6.74 . 8.42 0.74 2.3191e-02 5222 1 1 1 1 139 PHE HA 2.35 M 4.62 0.58 9.0857e-05 5222 1 1 1 1 139 PHE HB2 2.68 . 2.99 0.37 4.0212e-01 5222 1 1 1 1 139 PHE HB3 2.08 . 2.97 0.38 1.9175e-02 5222 1 1 1 1 139 PHE N 122.5 . 120.69 4.18 6.6500e-01 5222 1 1 1 1 140 PRO C 168.9 M 176.7 1.69 3.9237e-06 5222 1 1 1 1 140 PRO CA 61.2 . 63.3 1.64 2.0037e-01 5222 1 1 1 1 140 PRO CB 28.4 . 31.81 1.54 2.6809e-02 5222 1 1 1 1 140 PRO HB2 1.70 . 2.05 0.39 3.6949e-01 5222 1 1 1 1 140 PRO HB3 0.22 S 2.05 0.39 2.7014e-06 5222 1 1 1 1 140 PRO HG2 1.62 . 1.93 0.36 3.8918e-01 5222 1 1 1 1 140 PRO HD2 2.29 S 3.64 0.36 1.7683e-04 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 5222 1 1 1 1 57 HIS LEU 0.31 5222 1 1 1 1 57 HIS MET 0.18 5222 1 1 1 1 57 HIS CYS 0.14 5222 1 1 1 1 57 HIS VAL 0.11 5222 1 1 1 1 57 HIS LYS 0.1 5222 1 1 1 1 57 HIS THR 0.09 5222 1 1 1 1 57 HIS ALA 0.01 5222 1 1 1 1 57 HIS ILE 0.01 5222 1 1 1 1 85 TRP LEU 0.46 5222 1 1 1 1 85 TRP LYS 0.22 5222 1 1 1 1 85 TRP CYS 0.14 5222 1 1 1 1 85 TRP ARG 0.06 5222 1 1 1 1 85 TRP MET 0.03 5222 1 1 1 1 85 TRP GLN 0.01 5222 1 1 1 1 85 TRP HIS 0.01 5222 1 1 1 1 139 PHE ASN 0.35 5222 1 1 1 1 139 PHE CYS 0.26 5222 1 1 1 1 139 PHE TYR 0.09 5222 1 1 1 1 139 PHE GLU 0.09 5222 1 1 1 1 139 PHE PHE 0.05 5222 1 1 1 1 139 PHE ASP 0.05 5222 1 1 1 1 139 PHE MET 0.04 5222 1 1 1 1 139 PHE LYS 0.01 5222 1 1 1 1 140 PRO ILE 0.38 5222 1 1 1 1 140 PRO CYS 0.15 5222 1 1 1 1 140 PRO TRP 0.12 5222 1 1 1 1 140 PRO ARG 0.06 5222 1 1 1 1 140 PRO GLU 0.06 5222 1 1 1 1 140 PRO LYS 0.06 5222 1 1 1 1 140 PRO GLN 0.04 5222 1 1 1 1 140 PRO HIS 0.04 5222 1 1 1 1 140 PRO VAL 0.03 5222 1 1 1 1 140 PRO PRO 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5222 _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 5222 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 5222 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5222 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5222 _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_