data_AVS_bmrb_pdb_report_6238 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6238 _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 6238 1 1 1 1 20 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6238 1 1 1 1 46 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6238 1 1 1 1 47 TRP Anomalous Suspicious Consistent Consistent Anomalous 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 6238 1 1 1 1 20 TRP C 174.915 . 176.1 1.89 5.3067e-01 6238 1 1 1 1 20 TRP CA 54.150 . 57.71 2.65 1.7914e-01 6238 1 1 1 1 20 TRP CB 28.562 . 30.16 2.19 4.6559e-01 6238 1 1 1 1 20 TRP CD1 124.610 . 126.16 1.76 3.7849e-01 6238 1 1 1 1 20 TRP CH2 114.300 M 123.75 1.34 1.7606e-12 6238 1 1 1 1 20 TRP H 9.333 . 8.35 0.84 2.4191e-01 6238 1 1 1 1 20 TRP HA 4.709 . 4.74 0.55 9.5505e-01 6238 1 1 1 1 20 TRP HB2 2.680 . 3.22 0.36 1.3361e-01 6238 1 1 1 1 20 TRP HB3 2.736 . 3.18 0.36 2.1745e-01 6238 1 1 1 1 20 TRP HD1 6.370 . 7.16 0.34 2.0151e-02 6238 1 1 1 1 20 TRP HE1 9.530 . 10.13 0.53 2.5760e-01 6238 1 1 1 1 20 TRP HE3 6.550 . 7.17 1.03 5.4721e-01 6238 1 1 1 1 20 TRP HZ2 6.880 . 7.14 0.89 7.7018e-01 6238 1 1 1 1 20 TRP HZ3 7.050 . 6.68 1.02 7.1680e-01 6238 1 1 1 1 20 TRP HH2 7.180 . 6.82 0.94 7.0174e-01 6238 1 1 1 1 20 TRP N 122.441 . 121.87 4.58 9.0078e-01 6238 1 1 1 1 20 TRP NE1 126.700 . 129.48 2.56 2.7751e-01 6238 1 1 1 1 46 LYS C 175.531 . 176.46 2.05 6.5043e-01 6238 1 1 1 1 46 LYS CA 53.711 . 56.84 2.25 1.6433e-01 6238 1 1 1 1 46 LYS CB 29.265 . 32.83 1.88 5.7924e-02 6238 1 1 1 1 46 LYS CG 21.985 . 24.91 1.31 2.5561e-02 6238 1 1 1 1 46 LYS CD 26.962 . 28.78 1.39 1.9090e-01 6238 1 1 1 1 46 LYS CE 39.331 . 41.78 0.98 1.2455e-02 6238 1 1 1 1 46 LYS H 8.171 . 8.22 0.64 9.3897e-01 6238 1 1 1 1 46 LYS HA 3.774 . 4.28 0.45 2.6082e-01 6238 1 1 1 1 46 LYS HB2 0.911 S 1.79 0.25 4.3810e-04 6238 1 1 1 1 46 LYS HB3 -0.449 M 1.78 0.26 1.0076e-17 6238 1 1 1 1 46 LYS HG2 -0.247 S 1.38 0.27 1.6814e-09 6238 1 1 1 1 46 LYS HG3 0.389 S 1.37 0.29 7.1762e-04 6238 1 1 1 1 46 LYS HD2 0.987 . 1.61 0.25 1.2703e-02 6238 1 1 1 1 46 LYS HD3 0.987 . 1.61 0.25 1.2703e-02 6238 1 1 1 1 46 LYS HE2 2.367 . 2.93 0.2 4.8777e-03 6238 1 1 1 1 46 LYS HE3 2.367 . 2.93 0.2 4.8777e-03 6238 1 1 1 1 46 LYS N 128.934 . 121.16 4.11 5.8560e-02 6238 1 1 1 1 47 TRP C 175.224 . 176.1 1.89 6.4301e-01 6238 1 1 1 1 47 TRP CA 53.449 . 57.71 2.65 1.0785e-01 6238 1 1 1 1 47 TRP CB 29.693 . 30.16 2.19 8.3114e-01 6238 1 1 1 1 47 TRP CD1 125.300 . 126.16 1.76 6.2510e-01 6238 1 1 1 1 47 TRP CH2 114.200 M 123.75 1.34 1.0268e-12 6238 1 1 1 1 47 TRP H 9.066 . 8.35 0.84 3.9400e-01 6238 1 1 1 1 47 TRP HA 4.627 . 4.74 0.55 8.3722e-01 6238 1 1 1 1 47 TRP HB2 2.626 . 3.22 0.36 9.8943e-02 6238 1 1 1 1 47 TRP HB3 2.943 . 3.18 0.36 5.1032e-01 6238 1 1 1 1 47 TRP HD1 6.960 . 7.16 0.34 5.5637e-01 6238 1 1 1 1 47 TRP HE1 9.860 . 10.13 0.53 6.1045e-01 6238 1 1 1 1 47 TRP HE3 7.250 . 7.17 1.03 9.3809e-01 6238 1 1 1 1 47 TRP HZ2 6.760 . 7.14 0.89 6.6940e-01 6238 1 1 1 1 47 TRP HZ3 7.030 . 6.68 1.02 7.3149e-01 6238 1 1 1 1 47 TRP HH2 7.300 . 6.82 0.94 6.0960e-01 6238 1 1 1 1 47 TRP N 129.761 . 121.87 4.58 8.4902e-02 6238 1 1 1 1 47 TRP NE1 128.350 . 129.48 2.56 6.5892e-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 6238 1 1 1 1 20 TRP CYS 0.77 6238 1 1 1 1 20 TRP HIS 0.22 6238 1 1 1 1 46 LYS CYS 0.84 6238 1 1 1 1 46 LYS LEU 0.12 6238 1 1 1 1 46 LYS MET 0.01 6238 1 1 1 1 46 LYS ARG 0.01 6238 1 1 1 1 47 TRP CYS 0.73 6238 1 1 1 1 47 TRP HIS 0.26 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6238 _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 6238 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 6238 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6238 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6238 _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_