data_AVS_bmrb_pdb_report_6546 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6546 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 62 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6546 1 1 1 1 66 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6546 1 1 1 1 83 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6546 1 1 1 1 157 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6546 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 62 PHE CA 57.0 . 58.25 2.73 6.4704e-01 6546 1 1 1 1 62 PHE CB 40.9 . 39.95 2.04 6.4144e-01 6546 1 1 1 1 62 PHE CD1 132.0 . 131.38 1.38 6.5323e-01 6546 1 1 1 1 62 PHE CD2 132.0 . 131.33 1.48 6.5076e-01 6546 1 1 1 1 62 PHE CE1 133.7 A 130.48 1.29 1.2556e-02 6546 1 1 1 1 62 PHE CE2 133.7 A 130.6 0.97 1.3941e-03 6546 1 1 1 1 62 PHE CZ 131.9 . 129.11 1.68 9.6771e-02 6546 1 1 1 1 62 PHE H 6.81 . 8.42 0.74 2.9580e-02 6546 1 1 1 1 62 PHE HA 4.91 . 4.62 0.58 6.1707e-01 6546 1 1 1 1 62 PHE HB2 2.10 . 2.99 0.37 1.6155e-02 6546 1 1 1 1 62 PHE HB3 2.50 . 2.97 0.38 2.1615e-01 6546 1 1 1 1 62 PHE HD1 5.47 . 6.91 0.82 7.9072e-02 6546 1 1 1 1 62 PHE HD2 5.47 . 6.89 0.86 9.8705e-02 6546 1 1 1 1 62 PHE HE1 5.55 . 6.95 0.82 8.7763e-02 6546 1 1 1 1 62 PHE HE2 5.55 . 6.94 0.86 1.0603e-01 6546 1 1 1 1 62 PHE HZ 5.65 . 6.92 0.8 1.1240e-01 6546 1 1 1 1 62 PHE N 115.3 . 120.69 4.18 1.9723e-01 6546 1 1 1 1 66 SER CA 55.8 . 58.57 2.12 1.9135e-01 6546 1 1 1 1 66 SER CB 66.8 . 63.8 1.57 5.6027e-02 6546 1 1 1 1 66 SER H 7.80 . 8.29 0.62 4.2934e-01 6546 1 1 1 1 66 SER HA 4.75 . 4.51 0.43 5.7675e-01 6546 1 1 1 1 66 SER HB2 0.91 A 3.88 0.29 1.2938e-24 6546 1 1 1 1 66 SER HB3 2.44 S 3.87 0.31 3.9708e-06 6546 1 1 1 1 66 SER N 111.7 . 116.3 3.95 2.4420e-01 6546 1 1 1 1 83 LEU CA 57.1 . 55.65 2.21 5.1175e-01 6546 1 1 1 1 83 LEU CB 39.8 . 42.37 1.86 1.6706e-01 6546 1 1 1 1 83 LEU CG 26.8 . 26.77 1.25 9.8085e-01 6546 1 1 1 1 83 LEU CD1 25.2 . 24.73 1.71 7.8343e-01 6546 1 1 1 1 83 LEU CD2 22.5 . 24.1 1.78 3.6872e-01 6546 1 1 1 1 83 LEU H 8.23 . 8.22 0.65 9.8773e-01 6546 1 1 1 1 83 LEU HA 3.58 . 4.32 0.47 1.1538e-01 6546 1 1 1 1 83 LEU HB2 1.57 . 1.63 0.34 8.5992e-01 6546 1 1 1 1 83 LEU HB3 2.10 . 1.57 0.36 1.4096e-01 6546 1 1 1 1 83 LEU HG 1.45 . 1.54 0.33 7.8506e-01 6546 1 1 1 1 83 LEU HD11 0.82 . 0.77 0.27 8.5308e-01 6546 1 1 1 1 83 LEU HD12 0.82 . 0.77 0.27 8.5308e-01 6546 1 1 1 1 83 LEU HD13 0.82 . 0.77 0.27 8.5308e-01 6546 1 1 1 1 83 LEU HD21 0.77 . 0.76 0.28 9.7151e-01 6546 1 1 1 1 83 LEU HD22 0.77 . 0.76 0.28 9.7151e-01 6546 1 1 1 1 83 LEU HD23 0.77 . 0.76 0.28 9.7151e-01 6546 1 1 1 1 83 LEU N 108.0 A 121.98 4.07 5.9280e-04 6546 1 1 1 1 157 GLU CA 57.3 . 57.42 2.19 9.5630e-01 6546 1 1 1 1 157 GLU CB 29.2 . 30.07 1.84 6.3634e-01 6546 1 1 1 1 157 GLU CG 34.2 . 36.01 1.51 2.3065e-01 6546 1 1 1 1 157 GLU H 7.92 . 8.34 0.61 4.9112e-01 6546 1 1 1 1 157 GLU HA 3.85 . 4.26 0.43 3.4034e-01 6546 1 1 1 1 157 GLU HB2 0.27 S 2.04 0.22 8.5926e-16 6546 1 1 1 1 157 GLU HB3 0.96 S 2.04 0.23 2.6576e-06 6546 1 1 1 1 157 GLU HG2 0.82 A 2.31 0.21 1.2913e-12 6546 1 1 1 1 157 GLU HG3 1.28 S 2.31 0.21 9.3541e-07 6546 1 1 1 1 157 GLU N 117.5 . 120.68 3.68 3.8752e-01 6546 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 62 PHE CYS 0.81 6546 1 1 1 1 62 PHE PHE 0.17 6546 1 1 1 1 66 SER SER 0.8 6546 1 1 1 1 66 SER THR 0.19 6546 1 1 1 1 83 LEU CYS 0.5 6546 1 1 1 1 83 LEU LEU 0.47 6546 1 1 1 1 83 LEU ALA 0.01 6546 1 1 1 1 157 GLU CYS 0.25 6546 1 1 1 1 157 GLU GLN 0.24 6546 1 1 1 1 157 GLU LYS 0.22 6546 1 1 1 1 157 GLU GLU 0.16 6546 1 1 1 1 157 GLU MET 0.05 6546 1 1 1 1 157 GLU ARG 0.03 6546 1 1 1 1 157 GLU ILE 0.01 6546 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6546 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 6546 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6546 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6546 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6546 _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_