data_AVS_bmrb_pdb_report_6626 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6626 _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 6626 1 1 1 1 49 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6626 1 1 1 1 68 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 6626 1 1 1 1 68 LYS . . . . . . "HE3 > HB2" 0.9970 6626 1 1 1 1 68 LYS . . . . . . "HE2 > HB3" 0.9957 6626 1 1 1 1 68 LYS . . . . . . "HE3 > HB3" 0.9974 6626 1 1 1 1 68 LYS . . . . . . "HE2 > HG2" 0.9988 6626 1 1 1 1 68 LYS . . . . . . "HE2 > HD3" 0.9989 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 6626 1 1 1 1 49 LEU C 180.1 . 176.97 2.09 1.3424e-01 6626 1 1 1 1 49 LEU CA 57.4 . 55.65 2.21 4.2845e-01 6626 1 1 1 1 49 LEU CB 43.5 . 42.37 1.86 5.4350e-01 6626 1 1 1 1 49 LEU CG 17.2 M 26.77 1.25 1.9181e-14 6626 1 1 1 1 49 LEU CD2 24.7 . 24.1 1.78 7.3606e-01 6626 1 1 1 1 49 LEU H 8.72 . 8.22 0.65 4.4176e-01 6626 1 1 1 1 49 LEU HA 4.26 . 4.32 0.47 8.9842e-01 6626 1 1 1 1 49 LEU HB2 2.00 . 1.63 0.34 2.7649e-01 6626 1 1 1 1 49 LEU HB3 1.60 . 1.57 0.36 9.3359e-01 6626 1 1 1 1 49 LEU HG 1.68 . 1.54 0.33 6.7139e-01 6626 1 1 1 1 49 LEU HD1 0.94 . 0.77 0.27 5.2894e-01 6626 1 1 1 1 49 LEU HD2 1.20 . 0.76 0.28 1.1608e-01 6626 1 1 1 1 49 LEU N 116.0 . 121.98 4.07 1.4175e-01 6626 1 1 1 1 68 LYS C 178.7 . 176.46 2.05 2.7453e-01 6626 1 1 1 1 68 LYS CA 57.4 . 56.84 2.25 8.0345e-01 6626 1 1 1 1 68 LYS CB 29.1 . 32.83 1.88 4.7251e-02 6626 1 1 1 1 68 LYS CG 23.4 . 24.91 1.31 2.4905e-01 6626 1 1 1 1 68 LYS CD 26.1 . 28.78 1.39 5.3848e-02 6626 1 1 1 1 68 LYS CE 41.0 . 41.78 0.98 4.2608e-01 6626 1 1 1 1 68 LYS H 7.25 . 8.22 0.64 1.2961e-01 6626 1 1 1 1 68 LYS HA 3.80 . 4.28 0.45 2.8612e-01 6626 1 1 1 1 68 LYS HB2 1.64 . 1.79 0.25 5.4851e-01 6626 1 1 1 1 68 LYS HB3 1.64 . 1.78 0.26 5.9026e-01 6626 1 1 1 1 68 LYS HG2 0.86 . 1.38 0.27 5.4114e-02 6626 1 1 1 1 68 LYS HG3 0.00 S 1.37 0.29 2.3109e-06 6626 1 1 1 1 68 LYS HD2 0.10 M 1.61 0.25 1.5411e-09 6626 1 1 1 1 68 LYS HD3 0.62 S 1.61 0.25 7.4950e-05 6626 1 1 1 1 68 LYS HE2 0.11 M 2.93 0.2 3.7977e-45 6626 1 1 1 1 68 LYS HE3 1.30 M 2.93 0.2 3.6392e-16 6626 1 1 1 1 68 LYS N 119.1 . 121.16 4.11 6.1622e-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 6626 1 1 1 1 49 LEU CYS 0.54 6626 1 1 1 1 49 LEU GLY 0.27 6626 1 1 1 1 49 LEU ALA 0.11 6626 1 1 1 1 49 LEU ILE 0.07 6626 1 1 1 1 68 LYS CYS 0.5 6626 1 1 1 1 68 LYS LEU 0.24 6626 1 1 1 1 68 LYS ARG 0.19 6626 1 1 1 1 68 LYS LYS 0.05 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6626 _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 6626 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 6626 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6626 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6626 _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_