data_AVS_bmrb_pdb_report_6337 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6337 _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 6337 1 1 1 1 29 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6337 1 1 1 1 38 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6337 1 1 1 1 81 GLU Anomalous Consistent Consistent Anomalous Consistent 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 6337 1 1 1 1 29 LEU CA 51.290 . 55.65 2.21 4.8513e-02 6337 1 1 1 1 29 LEU CB 39.698 . 42.37 1.86 1.5084e-01 6337 1 1 1 1 29 LEU CG 24.649 . 26.77 1.25 8.9735e-02 6337 1 1 1 1 29 LEU CD1 19.930 . 24.73 1.71 5.0003e-03 6337 1 1 1 1 29 LEU H 8.526 . 8.22 0.65 6.3781e-01 6337 1 1 1 1 29 LEU HA 3.895 . 4.32 0.47 3.6586e-01 6337 1 1 1 1 29 LEU HB2 -0.426 S 1.63 0.34 1.4751e-09 6337 1 1 1 1 29 LEU HB3 0.805 . 1.57 0.36 3.3587e-02 6337 1 1 1 1 29 LEU HG -0.423 S 1.54 0.33 2.7064e-09 6337 1 1 1 1 29 LEU HD1 -1.243 M 0.77 0.27 8.9490e-14 6337 1 1 1 1 29 LEU N 126.271 . 121.98 4.07 2.9175e-01 6337 1 1 1 1 38 ILE C 177.481 . 175.82 1.95 3.9433e-01 6337 1 1 1 1 38 ILE CA 63.618 . 61.59 2.78 4.6570e-01 6337 1 1 1 1 38 ILE CB 34.852 . 38.58 2.09 7.4467e-02 6337 1 1 1 1 38 ILE CG1 29.046 . 27.65 2.32 5.4736e-01 6337 1 1 1 1 38 ILE CG2 17.843 . 17.36 1.6 7.6275e-01 6337 1 1 1 1 38 ILE CD1 10.651 . 13.41 1.91 1.4860e-01 6337 1 1 1 1 38 ILE H 7.914 . 8.26 0.71 6.2603e-01 6337 1 1 1 1 38 ILE HA 4.158 . 4.2 0.56 9.4021e-01 6337 1 1 1 1 38 ILE HB 2.834 M 1.8 0.31 8.5151e-04 6337 1 1 1 1 38 ILE HG2 1.368 . 0.8 0.29 5.0157e-02 6337 1 1 1 1 38 ILE HG12 1.995 . 1.3 0.4 8.2299e-02 6337 1 1 1 1 38 ILE HG13 2.147 . 1.24 0.4 2.3360e-02 6337 1 1 1 1 38 ILE HD1 1.020 . 0.7 0.3 2.8612e-01 6337 1 1 1 1 38 ILE N 119.671 . 121.6 4.72 6.8277e-01 6337 1 1 1 1 81 GLU C 175.659 . 176.93 2.11 5.4693e-01 6337 1 1 1 1 81 GLU CA 58.299 . 57.42 2.19 6.8815e-01 6337 1 1 1 1 81 GLU CB 27.692 . 30.07 1.84 1.9622e-01 6337 1 1 1 1 81 GLU CG 34.948 . 36.01 1.51 4.8186e-01 6337 1 1 1 1 81 GLU H 8.167 . 8.34 0.61 7.7671e-01 6337 1 1 1 1 81 GLU HA 2.685 S 4.26 0.43 2.4948e-04 6337 1 1 1 1 81 GLU HB2 0.952 S 2.04 0.22 7.5966e-07 6337 1 1 1 1 81 GLU HB3 1.412 . 2.04 0.23 6.3251e-03 6337 1 1 1 1 81 GLU HG2 1.164 S 2.31 0.21 4.8386e-08 6337 1 1 1 1 81 GLU HG3 0.146 M 2.31 0.21 6.7058e-25 6337 1 1 1 1 81 GLU N 120.190 . 120.68 3.68 8.9407e-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 6337 1 1 1 1 29 LEU ALA 0.79 6337 1 1 1 1 29 LEU CYS 0.19 6337 1 1 1 1 38 ILE ILE 0.59 6337 1 1 1 1 38 ILE CYS 0.4 6337 1 1 1 1 81 GLU CYS 0.34 6337 1 1 1 1 81 GLU LYS 0.18 6337 1 1 1 1 81 GLU GLU 0.18 6337 1 1 1 1 81 GLU GLN 0.17 6337 1 1 1 1 81 GLU ILE 0.07 6337 1 1 1 1 81 GLU ARG 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6337 _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 6337 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 6337 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6337 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6337 _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_