data_AVS_bmrb_pdb_report_5713 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5713 _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 5713 1 1 1 1 10 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HB2" 1.0000 5713 1 1 1 1 10 TYR . . . . . . "H > HB3" 1.0000 5713 1 1 1 1 10 TYR . . . . . . "HA > HB2" 0.9923 5713 1 1 1 1 10 TYR . . . . . . "HA > HB3" 0.9965 5713 1 1 1 1 10 TYR . . . . . . "HD1 > HB2" 1.0000 5713 1 1 1 1 10 TYR . . . . . . "HD2 > HB2" 1.0000 5713 1 1 1 1 10 TYR . . . . . . "HE1 > HB2" 1.0000 5713 1 1 1 1 10 TYR . . . . . . "HE2 > HB2" 1.0000 5713 1 1 1 1 10 TYR . . . . . . "HD1 > HB3" 1.0000 5713 1 1 1 1 10 TYR . . . . . . "HD2 > HB3" 1.0000 5713 1 1 1 1 10 TYR . . . . . . "HE1 > HB3" 1.0000 5713 1 1 1 1 10 TYR . . . . . . "HE2 > HB3" 1.0000 5713 1 1 1 1 50 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 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 5713 1 1 1 1 10 TYR CA 57.7 . 58.02 2.64 9.0352e-01 5713 1 1 1 1 10 TYR CB 39.8 . 39.16 2.23 7.7412e-01 5713 1 1 1 1 10 TYR CD1 132.7 . 132.54 1.35 9.0566e-01 5713 1 1 1 1 10 TYR CE1 118.0 . 117.81 2.09 9.2757e-01 5713 1 1 1 1 10 TYR H 7.71 . 8.37 0.75 3.7886e-01 5713 1 1 1 1 10 TYR HA 4.48 . 4.63 0.56 7.8881e-01 5713 1 1 1 1 10 TYR HB2 23.28 M 2.91 0.37 0.0000e+00 5713 1 1 1 1 10 TYR HB3 23.28 M 2.91 0.37 0.0000e+00 5713 1 1 1 1 10 TYR HD1 6.79 . 6.87 0.65 9.0205e-01 5713 1 1 1 1 10 TYR HD2 6.79 . 6.86 0.68 9.1801e-01 5713 1 1 1 1 10 TYR HE1 6.65 . 6.64 0.58 9.8624e-01 5713 1 1 1 1 10 TYR HE2 6.65 . 6.63 0.61 9.7384e-01 5713 1 1 1 1 10 TYR N 117.6 . 120.79 4.69 4.9640e-01 5713 1 1 1 1 50 GLU CA 55.2 . 57.42 2.19 3.1073e-01 5713 1 1 1 1 50 GLU CB 28.8 . 30.07 1.84 4.9006e-01 5713 1 1 1 1 50 GLU H 8.55 . 8.34 0.61 7.3065e-01 5713 1 1 1 1 50 GLU HA 4.49 . 4.26 0.43 5.9273e-01 5713 1 1 1 1 50 GLU HB2 3.32 M 2.04 0.22 5.9491e-09 5713 1 1 1 1 50 GLU HB3 3.24 M 2.04 0.23 1.8146e-07 5713 1 1 1 1 50 GLU N 117.0 . 120.68 3.68 3.1731e-01 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 5713 1 1 1 1 10 TYR TYR 0.58 5713 1 1 1 1 10 TYR CYS 0.41 5713 1 1 1 1 50 GLU GLN 0.18 5713 1 1 1 1 50 GLU HIS 0.17 5713 1 1 1 1 50 GLU LYS 0.17 5713 1 1 1 1 50 GLU CYS 0.13 5713 1 1 1 1 50 GLU ARG 0.11 5713 1 1 1 1 50 GLU GLU 0.1 5713 1 1 1 1 50 GLU LEU 0.05 5713 1 1 1 1 50 GLU MET 0.03 5713 1 1 1 1 50 GLU ILE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5713 _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 5713 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 5713 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5713 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5713 _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_