data_AVS_bmrb_pdb_report_5335 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5335 _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 5335 1 1 1 1 35 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5335 1 1 1 1 36 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9996 5335 1 1 1 1 37 LEU Anomalous Consistent Consistent Suspicious Anomalous 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 5335 1 1 1 1 35 CYS C 178.1 . 174.78 1.99 9.5248e-02 5335 1 1 1 1 35 CYS CA 66.3 M 57.43 3.41 9.2906e-03 5335 1 1 1 1 35 CYS CB 31.2 . 34.15 6.77 6.6302e-01 5335 1 1 1 1 35 CYS H 7.55 . 8.42 0.66 1.8744e-01 5335 1 1 1 1 35 CYS HA 3.87 . 4.73 0.57 1.3136e-01 5335 1 1 1 1 35 CYS HB2 2.92 . 2.95 0.43 9.4438e-01 5335 1 1 1 1 35 CYS HB3 2.92 . 2.98 0.45 8.9393e-01 5335 1 1 1 1 35 CYS N 116.4 . 119.95 4.79 4.5862e-01 5335 1 1 1 1 36 GLN C 177.0 . 176.39 1.96 7.5563e-01 5335 1 1 1 1 36 GLN CA 58.4 . 56.62 2.19 4.1634e-01 5335 1 1 1 1 36 GLN CB 29.0 . 29.1 1.97 9.5952e-01 5335 1 1 1 1 36 GLN CG 34.0 . 33.72 1.1 7.9907e-01 5335 1 1 1 1 36 GLN H 7.29 . 8.22 0.62 1.3361e-01 5335 1 1 1 1 36 GLN HA 2.11 M 4.28 0.44 8.1468e-07 5335 1 1 1 1 36 GLN HB2 2.20 . 2.05 0.28 5.9216e-01 5335 1 1 1 1 36 GLN HB3 1.57 . 2.04 0.29 1.0508e-01 5335 1 1 1 1 36 GLN HG2 2.08 . 2.32 0.29 4.0791e-01 5335 1 1 1 1 36 GLN HG3 1.78 . 2.32 0.29 6.2594e-02 5335 1 1 1 1 36 GLN N 121.8 . 119.92 4.01 6.3919e-01 5335 1 1 1 1 37 LEU C 168.3 M 176.97 2.09 3.3492e-05 5335 1 1 1 1 37 LEU CA 57.6 . 55.65 2.21 3.7759e-01 5335 1 1 1 1 37 LEU CB 41.5 . 42.37 1.86 6.3997e-01 5335 1 1 1 1 37 LEU CG 25.9 . 26.77 1.25 4.8643e-01 5335 1 1 1 1 37 LEU CD1 22.8 . 24.73 1.71 2.5904e-01 5335 1 1 1 1 37 LEU CD2 22.8 . 24.1 1.78 4.6518e-01 5335 1 1 1 1 37 LEU H 8.40 . 8.22 0.65 7.8184e-01 5335 1 1 1 1 37 LEU HA 3.93 . 4.32 0.47 4.0666e-01 5335 1 1 1 1 37 LEU HB2 1.29 . 1.63 0.34 3.1731e-01 5335 1 1 1 1 37 LEU HB3 1.96 . 1.57 0.36 2.7866e-01 5335 1 1 1 1 37 LEU HG 0.87 . 1.54 0.33 4.2326e-02 5335 1 1 1 1 37 LEU HD1 0.82 . 0.77 0.27 8.5308e-01 5335 1 1 1 1 37 LEU HD2 1.75 S 0.76 0.28 4.0667e-04 5335 1 1 1 1 37 LEU N 119.1 . 121.98 4.07 4.7918e-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 5335 1 1 1 1 35 CYS VAL 0.54 5335 1 1 1 1 35 CYS PRO 0.27 5335 1 1 1 1 35 CYS ILE 0.11 5335 1 1 1 1 35 CYS CYS 0.04 5335 1 1 1 1 36 GLN CYS 0.26 5335 1 1 1 1 36 GLN GLN 0.24 5335 1 1 1 1 36 GLN LYS 0.23 5335 1 1 1 1 36 GLN GLU 0.14 5335 1 1 1 1 36 GLN ARG 0.04 5335 1 1 1 1 36 GLN MET 0.03 5335 1 1 1 1 36 GLN ILE 0.02 5335 1 1 1 1 37 LEU LEU 0.53 5335 1 1 1 1 37 LEU CYS 0.44 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5335 _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 5335 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 5335 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5335 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5335 _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_