data_AVS_bmrb_pdb_report_4421 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4421 _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 4421 1 1 1 1 21 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4421 1 1 1 1 87 ASP 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 4421 1 1 1 1 21 VAL CA 59.300 . 62.48 3.04 2.9554e-01 4421 1 1 1 1 21 VAL CB 32.700 . 32.66 1.91 9.8329e-01 4421 1 1 1 1 21 VAL CG1 20.800 . 21.38 1.53 7.0462e-01 4421 1 1 1 1 21 VAL CG2 21.100 . 21.31 1.76 9.0502e-01 4421 1 1 1 1 21 VAL H 9.210 . 8.29 0.71 1.9505e-01 4421 1 1 1 1 21 VAL HA 9.200 M 4.16 0.57 9.3932e-19 4421 1 1 1 1 21 VAL HB 2.080 . 1.99 0.33 7.8506e-01 4421 1 1 1 1 21 VAL HG1 0.910 . 0.84 0.27 7.9544e-01 4421 1 1 1 1 21 VAL HG2 1.110 . 0.83 0.29 3.3429e-01 4421 1 1 1 1 21 VAL N 127.800 . 121.02 4.96 1.7165e-01 4421 1 1 1 1 87 ASP CA 55.700 . 54.52 2.1 5.7418e-01 4421 1 1 1 1 87 ASP CB 38.100 . 40.7 1.67 1.1950e-01 4421 1 1 1 1 87 ASP H 9.400 . 8.33 0.57 6.0492e-02 4421 1 1 1 1 87 ASP HA 3.980 . 4.61 0.31 4.2128e-02 4421 1 1 1 1 87 ASP HB2 2.420 . 2.74 0.29 2.6983e-01 4421 1 1 1 1 87 ASP HB3 3.080 . 2.7 0.29 1.9008e-01 4421 1 1 1 1 87 ASP N 199.900 M 120.73 4.2 2.9384e-79 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 4421 1 1 1 1 21 VAL VAL 0.99 4421 1 1 1 1 87 ASP TYR 0.26 4421 1 1 1 1 87 ASP ASN 0.2 4421 1 1 1 1 87 ASP PHE 0.18 4421 1 1 1 1 87 ASP GLU 0.12 4421 1 1 1 1 87 ASP ASP 0.1 4421 1 1 1 1 87 ASP ILE 0.04 4421 1 1 1 1 87 ASP LEU 0.03 4421 1 1 1 1 87 ASP MET 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4421 _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 4421 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 4421 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4421 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4421 _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_