data_AVS_bmrb_pdb_report_5275 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5275 _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 5275 1 1 1 1 121 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5275 1 1 1 1 125 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 5275 1 1 1 1 121 ALA C 174.897 . 177.8 2.18 1.8297e-01 5275 1 1 1 1 121 ALA CA 51.620 . 53.16 2.06 4.5472e-01 5275 1 1 1 1 121 ALA CB 24.002 . 18.9 1.85 5.8185e-03 5275 1 1 1 1 121 ALA H 6.577 . 8.2 0.6 6.8304e-03 5275 1 1 1 1 121 ALA HA 6.180 M 4.26 0.42 4.8441e-06 5275 1 1 1 1 121 ALA HB 1.364 . 1.38 0.25 9.4897e-01 5275 1 1 1 1 121 ALA N 123.446 . 123.23 3.7 9.5345e-01 5275 1 1 1 1 125 HIS C 173.555 . 175.19 2.14 4.4486e-01 5275 1 1 1 1 125 HIS CA 56.355 . 56.37 2.4 9.9501e-01 5275 1 1 1 1 125 HIS CB 30.961 . 29.95 2.15 6.3819e-01 5275 1 1 1 1 125 HIS H 9.209 . 8.25 0.74 1.9499e-01 5275 1 1 1 1 125 HIS HA 5.075 . 4.62 0.51 3.7231e-01 5275 1 1 1 1 125 HIS HB2 2.647 . 3.12 0.43 2.7133e-01 5275 1 1 1 1 125 HIS HB3 3.217 . 3.11 0.45 8.1205e-01 5275 1 1 1 1 125 HIS HD1 10.108 . 10.14 3.5 9.9271e-01 5275 1 1 1 1 125 HIS HD2 7.651 . 7.08 0.5 2.5345e-01 5275 1 1 1 1 125 HIS HE1 6.440 . 8.08 0.57 4.0123e-03 5275 1 1 1 1 125 HIS HE2 8.406 . 10.43 3.11 5.1517e-01 5275 1 1 1 1 125 HIS N 125.103 . 119.44 4.52 2.1025e-01 5275 1 1 1 1 125 HIS ND1 129.809 . 190.74 22.84 7.6365e-03 5275 1 1 1 1 125 HIS NE2 114.714 M 179.81 13.86 2.6442e-06 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 5275 1 1 1 1 121 ALA LEU 0.48 5275 1 1 1 1 121 ALA CYS 0.19 5275 1 1 1 1 121 ALA LYS 0.13 5275 1 1 1 1 121 ALA MET 0.05 5275 1 1 1 1 121 ALA ALA 0.04 5275 1 1 1 1 121 ALA PRO 0.03 5275 1 1 1 1 121 ALA ARG 0.02 5275 1 1 1 1 125 HIS ARG 0.14 5275 1 1 1 1 125 HIS HIS 0.13 5275 1 1 1 1 125 HIS CYS 0.13 5275 1 1 1 1 125 HIS TRP 0.12 5275 1 1 1 1 125 HIS GLU 0.12 5275 1 1 1 1 125 HIS MET 0.11 5275 1 1 1 1 125 HIS GLN 0.09 5275 1 1 1 1 125 HIS LYS 0.09 5275 1 1 1 1 125 HIS VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5275 _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 5275 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 5275 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5275 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5275 _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_