data_AVS_bmrb_pdb_report_6851 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6851 _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 6851 1 1 1 1 47 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6851 1 1 1 1 49 GLN 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 6851 1 1 1 1 47 LEU CA 56.594 . 55.65 2.21 6.6927e-01 6851 1 1 1 1 47 LEU CB 44.535 . 42.37 1.86 2.4443e-01 6851 1 1 1 1 47 LEU CG 27.175 . 26.77 1.25 7.4594e-01 6851 1 1 1 1 47 LEU CD1 23.927 . 24.73 1.71 6.3865e-01 6851 1 1 1 1 47 LEU CD2 28.884 M 24.1 1.78 7.1959e-03 6851 1 1 1 1 47 LEU H 7.323 . 8.22 0.65 1.6759e-01 6851 1 1 1 1 47 LEU HA 4.519 . 4.32 0.47 6.7200e-01 6851 1 1 1 1 47 LEU HB2 1.533 . 1.63 0.34 7.7542e-01 6851 1 1 1 1 47 LEU HB3 2.060 . 1.57 0.36 1.7348e-01 6851 1 1 1 1 47 LEU HG 2.269 . 1.54 0.33 2.7168e-02 6851 1 1 1 1 47 LEU N 119.349 . 121.98 4.07 5.1800e-01 6851 1 1 1 1 49 GLN CA 61.435 M 56.62 2.19 2.7904e-02 6851 1 1 1 1 49 GLN CB 28.968 . 29.1 1.97 9.4658e-01 6851 1 1 1 1 49 GLN CG 34.886 . 33.72 1.1 2.8914e-01 6851 1 1 1 1 49 GLN H 8.631 . 8.22 0.62 5.0739e-01 6851 1 1 1 1 49 GLN HA 3.559 . 4.28 0.44 1.0129e-01 6851 1 1 1 1 49 GLN HB2 0.903 S 2.05 0.28 4.1957e-05 6851 1 1 1 1 49 GLN HB3 1.491 . 2.04 0.29 5.8344e-02 6851 1 1 1 1 49 GLN HG2 1.685 . 2.32 0.29 2.8549e-02 6851 1 1 1 1 49 GLN HG3 2.095 . 2.32 0.29 4.3783e-01 6851 1 1 1 1 49 GLN HE21 6.615 . 7.17 0.46 2.2762e-01 6851 1 1 1 1 49 GLN HE22 7.398 . 7.07 0.49 5.0325e-01 6851 1 1 1 1 49 GLN N 122.446 . 119.92 4.01 5.2874e-01 6851 1 1 1 1 49 GLN NE2 109.983 . 111.81 2.2 4.0628e-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 6851 1 1 1 1 47 LEU CYS 0.35 6851 1 1 1 1 47 LEU ARG 0.29 6851 1 1 1 1 47 LEU GLY 0.28 6851 1 1 1 1 47 LEU LEU 0.05 6851 1 1 1 1 49 GLN CYS 0.35 6851 1 1 1 1 49 GLN ILE 0.23 6851 1 1 1 1 49 GLN GLU 0.16 6851 1 1 1 1 49 GLN LYS 0.1 6851 1 1 1 1 49 GLN GLN 0.08 6851 1 1 1 1 49 GLN PRO 0.03 6851 1 1 1 1 49 GLN ARG 0.01 6851 1 1 1 1 49 GLN MET 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6851 _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 6851 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 6851 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6851 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6851 _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_