data_AVS_bmrb_pdb_report_5540 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5540 _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 5540 1 1 1 1 11 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5540 1 1 1 1 15 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5540 1 1 1 1 57 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5540 1 1 1 1 102 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5540 1 1 1 1 124 LEU Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9998 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 5540 1 1 1 1 11 THR C 175.6 . 174.6 1.8 5.7851e-01 5540 1 1 1 1 11 THR CA 65.4 . 62.15 2.72 2.3214e-01 5540 1 1 1 1 11 THR CB 69.7 . 69.64 1.7 9.7185e-01 5540 1 1 1 1 11 THR CG2 22.2 . 21.44 1.39 5.8454e-01 5540 1 1 1 1 11 THR H 11.9 M 8.27 0.62 4.7747e-09 5540 1 1 1 1 11 THR HA 4.5 . 4.48 0.5 9.6809e-01 5540 1 1 1 1 11 THR HB 4.5 . 4.17 0.37 3.7245e-01 5540 1 1 1 1 11 THR HG2 1.0 . 1.16 0.28 5.6771e-01 5540 1 1 1 1 11 THR N 131.9 . 115.7 5.05 1.3370e-03 5540 1 1 1 1 15 THR C 176.5 . 174.6 1.8 2.9117e-01 5540 1 1 1 1 15 THR CA 68.1 . 62.15 2.72 2.8706e-02 5540 1 1 1 1 15 THR CB 67.0 . 69.64 1.7 1.2044e-01 5540 1 1 1 1 15 THR CG2 22.7 . 21.44 1.39 3.6468e-01 5540 1 1 1 1 15 THR H 12.2 M 8.27 0.62 2.3170e-10 5540 1 1 1 1 15 THR HA 3.8 . 4.48 0.5 1.7383e-01 5540 1 1 1 1 15 THR HB 4.3 . 4.17 0.37 7.2532e-01 5540 1 1 1 1 15 THR HG1 6.3 . 4.4 1.92 3.2238e-01 5540 1 1 1 1 15 THR HG2 1.1 . 1.16 0.28 8.3032e-01 5540 1 1 1 1 15 THR N 128.1 . 115.7 5.05 1.4071e-02 5540 1 1 1 1 57 CYS C 172.7 . 174.78 1.99 2.9592e-01 5540 1 1 1 1 57 CYS CA 58.9 . 57.43 3.41 6.6641e-01 5540 1 1 1 1 57 CYS CB 30.4 . 34.15 6.77 5.7964e-01 5540 1 1 1 1 57 CYS H 7.9 . 8.42 0.66 4.3077e-01 5540 1 1 1 1 57 CYS HA 5.0 . 4.73 0.57 6.3572e-01 5540 1 1 1 1 57 CYS HB2 2.0 . 2.95 0.43 2.7154e-02 5540 1 1 1 1 57 CYS HB3 1.7 . 2.98 0.45 4.4489e-03 5540 1 1 1 1 57 CYS HG 3.2 M 1.66 0.48 1.3351e-03 5540 1 1 1 1 57 CYS N 120.3 . 119.95 4.79 9.4175e-01 5540 1 1 1 1 102 CYS C 176.0 . 174.78 1.99 5.3983e-01 5540 1 1 1 1 102 CYS CA 62.1 . 57.43 3.41 1.7084e-01 5540 1 1 1 1 102 CYS CB 25.3 . 34.15 6.77 1.9113e-01 5540 1 1 1 1 102 CYS H 11.6 M 8.42 0.66 1.4487e-06 5540 1 1 1 1 102 CYS HA 3.6 . 4.73 0.57 4.7428e-02 5540 1 1 1 1 102 CYS HB2 2.5 . 2.95 0.43 2.9532e-01 5540 1 1 1 1 102 CYS HB3 1.6 . 2.98 0.45 2.1646e-03 5540 1 1 1 1 102 CYS HG 0.5 M 1.66 0.48 1.5663e-02 5540 1 1 1 1 102 CYS N 128.4 . 119.95 4.79 7.7717e-02 5540 1 1 1 1 124 LEU C 174.1 . 176.97 2.09 1.6969e-01 5540 1 1 1 1 124 LEU CA 54.1 . 55.65 2.21 4.8308e-01 5540 1 1 1 1 124 LEU CB 39.3 . 42.37 1.86 9.8833e-02 5540 1 1 1 1 124 LEU CG 26.8 . 26.77 1.25 9.8085e-01 5540 1 1 1 1 124 LEU CD1 21.5 . 24.73 1.71 5.8907e-02 5540 1 1 1 1 124 LEU H 7.8 . 8.22 0.65 5.1818e-01 5540 1 1 1 1 124 LEU HA 4.0 . 4.32 0.47 4.9597e-01 5540 1 1 1 1 124 LEU HB2 0.5 S 1.63 0.34 8.8886e-04 5540 1 1 1 1 124 LEU HB3 5.6 M 1.57 0.36 4.3411e-29 5540 1 1 1 1 124 LEU HG 1.0 . 1.54 0.33 1.0176e-01 5540 1 1 1 1 124 LEU HD1 0.3 . 0.77 0.27 8.1729e-02 5540 1 1 1 1 124 LEU HD2 0.6 . 0.76 0.28 5.6771e-01 5540 1 1 1 1 124 LEU N 127.3 . 121.98 4.07 1.9117e-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 5540 1 1 1 1 11 THR THR 0.97 5540 1 1 1 1 11 THR CYS 0.02 5540 1 1 1 1 15 THR THR 0.9 5540 1 1 1 1 15 THR CYS 0.09 5540 1 1 1 1 57 CYS TRP 0.16 5540 1 1 1 1 57 CYS GLU 0.14 5540 1 1 1 1 57 CYS CYS 0.14 5540 1 1 1 1 57 CYS ARG 0.13 5540 1 1 1 1 57 CYS HIS 0.1 5540 1 1 1 1 57 CYS GLN 0.08 5540 1 1 1 1 57 CYS LYS 0.06 5540 1 1 1 1 57 CYS ILE 0.05 5540 1 1 1 1 57 CYS MET 0.04 5540 1 1 1 1 57 CYS VAL 0.04 5540 1 1 1 1 102 CYS ILE 0.47 5540 1 1 1 1 102 CYS PRO 0.18 5540 1 1 1 1 102 CYS CYS 0.13 5540 1 1 1 1 102 CYS VAL 0.06 5540 1 1 1 1 102 CYS LYS 0.05 5540 1 1 1 1 102 CYS ARG 0.03 5540 1 1 1 1 102 CYS TRP 0.01 5540 1 1 1 1 102 CYS THR 0.01 5540 1 1 1 1 102 CYS LEU 0.01 5540 1 1 1 1 124 LEU CYS 0.48 5540 1 1 1 1 124 LEU ALA 0.35 5540 1 1 1 1 124 LEU LEU 0.15 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5540 _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 5540 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 5540 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5540 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5540 _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_