data_AVS_bmrb_pdb_report_6001 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6001 _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 6001 1 1 1 1 14 LEU Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9996 6001 1 1 1 1 37 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 6001 1 1 1 1 37 LYS . . . . . . "HE3 > HB2" 0.9970 6001 1 1 1 1 37 LYS . . . . . . "HE2 > HB3" 0.9957 6001 1 1 1 1 37 LYS . . . . . . "HE3 > HB3" 0.9974 6001 1 1 1 1 40 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6001 1 1 1 1 123 TRP Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 6001 1 1 1 1 14 LEU CA 54.6 . 55.65 2.21 6.3471e-01 6001 1 1 1 1 14 LEU CB 38.5 . 42.37 1.86 3.7466e-02 6001 1 1 1 1 14 LEU CG 28.0 . 26.77 1.25 3.2512e-01 6001 1 1 1 1 14 LEU CD1 26.7 . 24.73 1.71 2.4930e-01 6001 1 1 1 1 14 LEU CD2 25.4 . 24.1 1.78 4.6518e-01 6001 1 1 1 1 14 LEU H 8.90 . 8.22 0.65 2.9549e-01 6001 1 1 1 1 14 LEU HA 1.58 M 4.32 0.47 5.5498e-09 6001 1 1 1 1 14 LEU HB2 1.66 . 1.63 0.34 9.2969e-01 6001 1 1 1 1 14 LEU HB3 1.08 . 1.57 0.36 1.7348e-01 6001 1 1 1 1 14 LEU HG 1.22 . 1.54 0.33 3.3220e-01 6001 1 1 1 1 14 LEU HD1 0.88 . 0.77 0.27 6.8371e-01 6001 1 1 1 1 14 LEU HD2 0.57 . 0.76 0.28 4.9741e-01 6001 1 1 1 1 14 LEU N 123.0 . 121.98 4.07 8.0211e-01 6001 1 1 1 1 37 LYS CA 55.4 . 56.84 2.25 5.2217e-01 6001 1 1 1 1 37 LYS CB 34.8 . 32.83 1.88 2.9470e-01 6001 1 1 1 1 37 LYS CG 25.4 . 24.91 1.31 7.0837e-01 6001 1 1 1 1 37 LYS CD 29.3 . 28.78 1.39 7.0833e-01 6001 1 1 1 1 37 LYS CE 40.7 . 41.78 0.98 2.7044e-01 6001 1 1 1 1 37 LYS H 8.53 . 8.22 0.64 6.2812e-01 6001 1 1 1 1 37 LYS HA 5.66 . 4.28 0.45 2.1646e-03 6001 1 1 1 1 37 LYS HB2 2.03 . 1.79 0.25 3.3706e-01 6001 1 1 1 1 37 LYS HB3 1.43 . 1.78 0.26 1.7825e-01 6001 1 1 1 1 37 LYS HG2 0.79 . 1.38 0.27 2.8875e-02 6001 1 1 1 1 37 LYS HG3 0.79 . 1.37 0.29 4.5500e-02 6001 1 1 1 1 37 LYS HD2 0.76 S 1.61 0.25 6.7386e-04 6001 1 1 1 1 37 LYS HD3 0.37 S 1.61 0.25 7.0493e-07 6001 1 1 1 1 37 LYS HE2 1.39 S 2.93 0.2 1.3607e-14 6001 1 1 1 1 37 LYS HE3 1.13 M 2.93 0.2 2.2572e-19 6001 1 1 1 1 37 LYS N 122.4 . 121.16 4.11 7.6288e-01 6001 1 1 1 1 40 ILE CA 60.0 . 61.59 2.78 5.6736e-01 6001 1 1 1 1 40 ILE CB 34.8 . 38.58 2.09 7.0511e-02 6001 1 1 1 1 40 ILE CG1 27.0 . 27.65 2.32 7.7935e-01 6001 1 1 1 1 40 ILE CG2 17.3 . 17.36 1.6 9.7009e-01 6001 1 1 1 1 40 ILE CD1 8.60 . 13.41 1.91 1.1791e-02 6001 1 1 1 1 40 ILE H 8.46 . 8.26 0.71 7.7818e-01 6001 1 1 1 1 40 ILE HA 4.52 . 4.2 0.56 5.6771e-01 6001 1 1 1 1 40 ILE HB 2.86 M 1.8 0.31 6.2770e-04 6001 1 1 1 1 40 ILE HG2 1.01 . 0.8 0.29 4.6898e-01 6001 1 1 1 1 40 ILE HG12 2.20 . 1.3 0.4 2.4449e-02 6001 1 1 1 1 40 ILE HG13 1.29 . 1.24 0.4 9.0052e-01 6001 1 1 1 1 40 ILE HD1 0.59 . 0.7 0.3 7.1387e-01 6001 1 1 1 1 40 ILE N 125.4 . 121.6 4.72 4.2077e-01 6001 1 1 1 1 123 TRP CA 52.6 . 57.71 2.65 5.3818e-02 6001 1 1 1 1 123 TRP CB 29.8 . 30.16 2.19 8.6943e-01 6001 1 1 1 1 123 TRP CD1 124.2 . 126.16 1.76 2.6544e-01 6001 1 1 1 1 123 TRP CE3 119.9 . 120.38 1.5 7.4897e-01 6001 1 1 1 1 123 TRP CZ2 114.8 . 114.19 1.09 5.7573e-01 6001 1 1 1 1 123 TRP CZ3 121.3 . 121.57 1.76 8.7808e-01 6001 1 1 1 1 123 TRP CH2 126.2 . 123.75 1.34 6.7496e-02 6001 1 1 1 1 123 TRP H 8.42 . 8.35 0.84 9.3359e-01 6001 1 1 1 1 123 TRP HA 4.84 . 4.74 0.55 8.5573e-01 6001 1 1 1 1 123 TRP HB2 3.07 . 3.22 0.36 6.7692e-01 6001 1 1 1 1 123 TRP HB3 2.76 . 3.18 0.36 2.4334e-01 6001 1 1 1 1 123 TRP HD1 7.02 . 7.16 0.34 6.8051e-01 6001 1 1 1 1 123 TRP HE1 10.03 . 10.13 0.53 8.5034e-01 6001 1 1 1 1 123 TRP HE3 7.50 . 7.17 1.03 7.4867e-01 6001 1 1 1 1 123 TRP HZ2 7.46 . 7.14 0.89 7.1918e-01 6001 1 1 1 1 123 TRP HZ3 7.14 . 6.68 1.02 6.5200e-01 6001 1 1 1 1 123 TRP HH2 7.06 . 6.82 0.94 7.9848e-01 6001 1 1 1 1 123 TRP N 134.8 M 121.87 4.58 4.7555e-03 6001 1 1 1 1 123 TRP NE1 130.0 . 129.48 2.56 8.3904e-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 6001 1 1 1 1 14 LEU CYS 0.74 6001 1 1 1 1 14 LEU LEU 0.25 6001 1 1 1 1 37 LYS CYS 0.48 6001 1 1 1 1 37 LYS LYS 0.41 6001 1 1 1 1 37 LYS ARG 0.07 6001 1 1 1 1 37 LYS MET 0.02 6001 1 1 1 1 40 ILE CYS 0.89 6001 1 1 1 1 40 ILE ILE 0.08 6001 1 1 1 1 40 ILE MET 0.01 6001 1 1 1 1 123 TRP CYS 0.58 6001 1 1 1 1 123 TRP TRP 0.37 6001 1 1 1 1 123 TRP HIS 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6001 _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 6001 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 6001 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6001 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6001 _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_