data_AVS_bmrb_pdb_report_18728 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18728 _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 78 HIS Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 18728 1 1 1 1 121 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 18728 1 1 1 1 169 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 18728 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 78 HIS C 173.137 . 175.25 1.97 2.8346e-01 18728 1 1 1 1 78 HIS CA 56.231 . 56.52 2.31 9.0044e-01 18728 1 1 1 1 78 HIS CB 32.909 . 30.24 2.07 1.9727e-01 18728 1 1 1 1 78 HIS CD2 115.835 . 120.49 3.42 1.7348e-01 18728 1 1 1 1 78 HIS CE1 139.234 . 137.71 2.12 4.7222e-01 18728 1 1 1 1 78 HIS H 9.384 . 8.24 0.68 9.2500e-02 18728 1 1 1 1 78 HIS HA 4.559 . 4.61 0.43 9.0559e-01 18728 1 1 1 1 78 HIS HB2 2.367 . 3.1 0.36 4.1739e-02 18728 1 1 1 1 78 HIS HB3 2.874 . 3.04 0.38 6.6223e-01 18728 1 1 1 1 78 HIS HD2 6.734 . 7 0.43 5.3618e-01 18728 1 1 1 1 78 HIS HE1 5.686 S 7.95 0.48 2.3974e-06 18728 1 1 1 1 78 HIS N 122.039 . 119.69 4 5.5704e-01 18728 1 1 1 1 78 HIS ND1 242.838 A 195.02 18.51 9.7843e-03 18728 1 1 1 1 78 HIS NE2 163.988 . 182.41 14.4 2.0079e-01 18728 1 1 1 1 121 HIS C 179.713 . 175.25 1.97 2.3483e-02 18728 1 1 1 1 121 HIS CA 60.310 . 56.52 2.31 1.0086e-01 18728 1 1 1 1 121 HIS CB 32.233 . 30.24 2.07 3.3565e-01 18728 1 1 1 1 121 HIS CD2 117.079 . 120.49 3.42 3.1859e-01 18728 1 1 1 1 121 HIS CE1 138.162 . 137.71 2.12 8.3117e-01 18728 1 1 1 1 121 HIS H 6.474 . 8.24 0.68 9.4026e-03 18728 1 1 1 1 121 HIS HA 4.332 . 4.61 0.43 5.1795e-01 18728 1 1 1 1 121 HIS HB2 2.833 . 3.1 0.36 4.5829e-01 18728 1 1 1 1 121 HIS HB3 3.225 . 3.04 0.38 6.2637e-01 18728 1 1 1 1 121 HIS HD2 7.058 . 7 0.43 8.9270e-01 18728 1 1 1 1 121 HIS HE1 7.667 . 7.95 0.48 5.5547e-01 18728 1 1 1 1 121 HIS N 118.629 . 119.69 4 7.9082e-01 18728 1 1 1 1 121 HIS ND1 254.201 A 195.02 18.51 1.3875e-03 18728 1 1 1 1 121 HIS NE2 167.702 . 182.41 14.4 3.0707e-01 18728 1 1 1 1 169 HIS C 174.213 . 175.25 1.97 5.9861e-01 18728 1 1 1 1 169 HIS CA 55.233 . 56.52 2.31 5.7743e-01 18728 1 1 1 1 169 HIS CB 34.906 . 30.24 2.07 2.4189e-02 18728 1 1 1 1 169 HIS CD2 117.921 . 120.49 3.42 4.5255e-01 18728 1 1 1 1 169 HIS CE1 136.613 . 137.71 2.12 6.0484e-01 18728 1 1 1 1 169 HIS H 9.035 . 8.24 0.68 2.4236e-01 18728 1 1 1 1 169 HIS HA 4.526 . 4.61 0.43 8.4512e-01 18728 1 1 1 1 169 HIS HB2 2.449 . 3.1 0.36 7.0555e-02 18728 1 1 1 1 169 HIS HB3 2.627 . 3.04 0.38 2.7711e-01 18728 1 1 1 1 169 HIS HD2 6.744 . 7 0.43 5.5161e-01 18728 1 1 1 1 169 HIS HE1 7.813 . 7.95 0.48 7.7532e-01 18728 1 1 1 1 169 HIS HE2 11.376 . 9.64 2.6 5.0433e-01 18728 1 1 1 1 169 HIS N 122.617 . 119.69 4 4.6432e-01 18728 1 1 1 1 169 HIS ND1 244.454 A 195.02 18.51 7.5701e-03 18728 1 1 1 1 169 HIS NE2 167.838 . 182.41 14.4 3.1156e-01 18728 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 78 HIS CYS 0.51 18728 1 1 1 1 78 HIS HIS 0.25 18728 1 1 1 1 78 HIS TRP 0.22 18728 1 1 1 1 121 HIS CYS 0.6 18728 1 1 1 1 121 HIS HIS 0.23 18728 1 1 1 1 121 HIS TRP 0.15 18728 1 1 1 1 169 HIS CYS 0.62 18728 1 1 1 1 169 HIS HIS 0.18 18728 1 1 1 1 169 HIS TYR 0.11 18728 1 1 1 1 169 HIS TRP 0.06 18728 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18728 _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 18728 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18728 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18728 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18728 _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_