data_AVS_bmrb_pdb_report_16572 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16572 _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 21 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16572 1 1 1 1 39 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16572 1 1 1 1 106 ASN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16572 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 21 ASP CA 54.97 . 54.52 2.1 8.3032e-01 16572 1 1 1 1 21 ASP CB 42.17 . 40.7 1.67 3.7873e-01 16572 1 1 1 1 21 ASP H 7.468 . 8.33 0.57 1.3046e-01 16572 1 1 1 1 21 ASP HA 3.949 . 4.61 0.31 3.2986e-02 16572 1 1 1 1 21 ASP HB2 0.366 A 2.74 0.29 2.6959e-16 16572 1 1 1 1 21 ASP HB3 1.842 . 2.7 0.29 3.0902e-03 16572 1 1 1 1 21 ASP N 124.858 . 120.73 4.2 3.2568e-01 16572 1 1 1 1 39 MET CA 53.78 . 56.16 2.34 3.0911e-01 16572 1 1 1 1 39 MET CB 34.41 . 32.9 2.23 4.9832e-01 16572 1 1 1 1 39 MET CG 29.57 . 32.07 1.45 8.4683e-02 16572 1 1 1 1 39 MET CE 14.2 . 17.21 3.42 3.7880e-01 16572 1 1 1 1 39 MET H 8.392 . 8.26 0.6 8.2587e-01 16572 1 1 1 1 39 MET HA 2.792 A 4.39 0.46 5.1293e-04 16572 1 1 1 1 39 MET HB2 0.857 . 2.03 0.38 2.0230e-03 16572 1 1 1 1 39 MET HB3 1.54 . 2.01 0.36 1.9170e-01 16572 1 1 1 1 39 MET HG2 1.663 . 2.44 0.36 3.0902e-02 16572 1 1 1 1 39 MET HG3 0.400 S 2.41 0.4 5.0343e-07 16572 1 1 1 1 39 MET HE1 0.995 . 1.86 0.47 6.5706e-02 16572 1 1 1 1 39 MET HE2 0.995 . 1.86 0.47 6.5706e-02 16572 1 1 1 1 39 MET HE3 0.995 . 1.86 0.47 6.5706e-02 16572 1 1 1 1 39 MET N 124.427 . 120.1 3.88 2.6476e-01 16572 1 1 1 1 106 ASN CA 49.53 . 53.43 1.94 4.4398e-02 16572 1 1 1 1 106 ASN CB 36.94 . 38.66 1.78 3.3390e-01 16572 1 1 1 1 106 ASN H 7.774 . 8.37 0.65 3.5918e-01 16572 1 1 1 1 106 ASN HA 2.714 A 4.7 0.39 3.5373e-07 16572 1 1 1 1 106 ASN HB2 2.714 . 2.8 0.34 8.0031e-01 16572 1 1 1 1 106 ASN HB3 1.388 S 2.78 0.34 4.2378e-05 16572 1 1 1 1 106 ASN HD21 7.449 . 7.27 0.52 7.3067e-01 16572 1 1 1 1 106 ASN HD22 7.383 . 7.2 0.52 7.2490e-01 16572 1 1 1 1 106 ASN N 116.550 . 119.13 4.42 5.5942e-01 16572 1 1 1 1 106 ASN ND2 112.3 . 112.83 2.6 8.3847e-01 16572 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 21 ASP LEU 0.25 16572 1 1 1 1 21 ASP ASP 0.17 16572 1 1 1 1 21 ASP LYS 0.17 16572 1 1 1 1 21 ASP ARG 0.13 16572 1 1 1 1 21 ASP CYS 0.1 16572 1 1 1 1 21 ASP PHE 0.07 16572 1 1 1 1 21 ASP TYR 0.05 16572 1 1 1 1 21 ASP ASN 0.02 16572 1 1 1 1 39 MET CYS 0.64 16572 1 1 1 1 39 MET MET 0.3 16572 1 1 1 1 39 MET ALA 0.04 16572 1 1 1 1 39 MET ILE 0.01 16572 1 1 1 1 106 ASN ASN 0.49 16572 1 1 1 1 106 ASN CYS 0.37 16572 1 1 1 1 106 ASN ASP 0.02 16572 1 1 1 1 106 ASN MET 0.02 16572 1 1 1 1 106 ASN TYR 0.02 16572 1 1 1 1 106 ASN GLY 0.01 16572 1 1 1 1 106 ASN PRO 0.01 16572 1 1 1 1 106 ASN PHE 0.01 16572 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16572 _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.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 16572 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16572 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16572 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16572 _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_