data_AVS_bmrb_pdb_report_4360 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4360 _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 5 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4360 1 1 1 1 128 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 4360 1 1 1 1 128 LYS . . . . . . "HE2 > HB3" 0.9957 4360 1 1 1 1 128 LYS . . . . . . "HE2 > HG2" 0.9988 4360 1 1 1 1 128 LYS . . . . . . "HE2 > HG3" 0.9987 4360 1 1 1 1 128 LYS . . . . . . "HE2 > HD2" 0.9981 4360 1 1 1 1 128 LYS . . . . . . "HE2 > HD3" 0.9989 4360 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 5 LEU C 173.94 . 176.99 1.98 1.2346e-01 4360 1 1 1 1 5 LEU CA 54.36 . 55.62 2.13 5.5415e-01 4360 1 1 1 1 5 LEU CB 41.46 . 42.31 1.88 6.5118e-01 4360 1 1 1 1 5 LEU CD1 20.36 . 24.72 1.59 6.1041e-03 4360 1 1 1 1 5 LEU CD2 26.16 . 24.05 1.7 2.1454e-01 4360 1 1 1 1 5 LEU H 8.47 . 8.23 0.65 7.1196e-01 4360 1 1 1 1 5 LEU HA 4.14 . 4.32 0.47 7.0174e-01 4360 1 1 1 1 5 LEU HB2 -1.44 A 1.61 0.34 2.9494e-19 4360 1 1 1 1 5 LEU HB3 1.01 . 1.52 0.36 1.5658e-01 4360 1 1 1 1 5 LEU HG 0.76 . 1.51 0.33 2.3043e-02 4360 1 1 1 1 5 LEU HD11 -0.49 S 0.75 0.28 9.4859e-06 4360 1 1 1 1 5 LEU HD12 -0.49 S 0.75 0.28 9.4859e-06 4360 1 1 1 1 5 LEU HD13 -0.49 S 0.75 0.28 9.4859e-06 4360 1 1 1 1 5 LEU HD21 0.35 . 0.73 0.29 1.9008e-01 4360 1 1 1 1 5 LEU HD22 0.35 . 0.73 0.29 1.9008e-01 4360 1 1 1 1 5 LEU HD23 0.35 . 0.73 0.29 1.9008e-01 4360 1 1 1 1 5 LEU N 130.87 . 121.86 3.9 2.0874e-02 4360 1 1 1 1 128 LYS C 175.97 . 176.64 2 7.3762e-01 4360 1 1 1 1 128 LYS CA 56.69 . 56.95 2.2 9.0592e-01 4360 1 1 1 1 128 LYS CB 33.16 . 32.79 1.78 8.3533e-01 4360 1 1 1 1 128 LYS CG 25.88 . 24.89 1.13 3.8097e-01 4360 1 1 1 1 128 LYS CD 29.87 . 28.96 1.08 3.9946e-01 4360 1 1 1 1 128 LYS CE 41.9 . 41.89 0.82 9.9027e-01 4360 1 1 1 1 128 LYS H 8.68 . 8.19 0.6 4.1412e-01 4360 1 1 1 1 128 LYS HA 4.53 . 4.27 0.44 5.5458e-01 4360 1 1 1 1 128 LYS HB2 1.77 . 1.78 0.25 9.6809e-01 4360 1 1 1 1 128 LYS HB3 1.77 . 1.74 0.27 9.1153e-01 4360 1 1 1 1 128 LYS HG2 1.34 . 1.37 0.26 9.0814e-01 4360 1 1 1 1 128 LYS HG3 1.34 . 1.35 0.28 9.7151e-01 4360 1 1 1 1 128 LYS HD2 1.64 . 1.61 0.22 8.9153e-01 4360 1 1 1 1 128 LYS HD3 1.64 . 1.6 0.22 8.5573e-01 4360 1 1 1 1 128 LYS HE2 1.13 A 2.92 0.19 4.4659e-21 4360 1 1 1 1 128 LYS HE3 2.9 . 2.91 0.2 9.6012e-01 4360 1 1 1 1 128 LYS N 127.07 . 121.05 3.77 1.1031e-01 4360 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 5 LEU ALA 0.64 4360 1 1 1 1 5 LEU CYS 0.29 4360 1 1 1 1 5 LEU LEU 0.04 4360 1 1 1 1 128 LYS LYS 0.39 4360 1 1 1 1 128 LYS CYS 0.38 4360 1 1 1 1 128 LYS ARG 0.21 4360 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4360 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 4360 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4360 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4360 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4360 _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_