data_AVS_bmrb_pdb_report_5194 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5194 _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 5194 1 1 1 1 8 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5194 1 1 1 1 133 ALA Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5194 1 1 1 1 152 LYS Anomalous Consistent 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 5194 1 1 1 1 8 CYS C 173.962 . 174.78 1.99 6.8103e-01 5194 1 1 1 1 8 CYS CA 56.303 . 57.43 3.41 7.4102e-01 5194 1 1 1 1 8 CYS CB 25.921 . 34.15 6.77 2.2417e-01 5194 1 1 1 1 8 CYS H 8.981 . 8.42 0.66 3.9533e-01 5194 1 1 1 1 8 CYS HA 4.610 . 4.73 0.57 8.3326e-01 5194 1 1 1 1 8 CYS HB2 -0.250 M 2.95 0.43 9.9277e-14 5194 1 1 1 1 8 CYS HB3 1.610 . 2.98 0.45 2.3311e-03 5194 1 1 1 1 8 CYS N 128.719 . 119.95 4.79 6.7147e-02 5194 1 1 1 1 133 ALA C 175.282 . 177.8 2.18 2.4807e-01 5194 1 1 1 1 133 ALA CA 50.900 . 53.16 2.06 2.7260e-01 5194 1 1 1 1 133 ALA CB 20.292 . 18.9 1.85 4.5179e-01 5194 1 1 1 1 133 ALA H 9.590 . 8.2 0.6 2.0522e-02 5194 1 1 1 1 133 ALA HA 5.054 . 4.26 0.42 5.8695e-02 5194 1 1 1 1 133 ALA HB 1.109 . 1.38 0.25 2.7836e-01 5194 1 1 1 1 133 ALA N 137.945 M 123.23 3.7 6.9782e-05 5194 1 1 1 1 152 LYS C 181.590 M 176.46 2.05 1.2334e-02 5194 1 1 1 1 152 LYS CA 57.490 . 56.84 2.25 7.7267e-01 5194 1 1 1 1 152 LYS CB 33.540 . 32.83 1.88 7.0568e-01 5194 1 1 1 1 152 LYS CG 24.800 . 24.91 1.31 9.3308e-01 5194 1 1 1 1 152 LYS CD 29.000 . 28.78 1.39 8.7424e-01 5194 1 1 1 1 152 LYS CE 42.300 . 41.78 0.98 5.9569e-01 5194 1 1 1 1 152 LYS H 7.932 . 8.22 0.64 6.5271e-01 5194 1 1 1 1 152 LYS HA 4.130 . 4.28 0.45 7.3888e-01 5194 1 1 1 1 152 LYS HB2 1.770 . 1.79 0.25 9.3624e-01 5194 1 1 1 1 152 LYS HB3 1.670 . 1.78 0.26 6.7224e-01 5194 1 1 1 1 152 LYS HG2 1.350 . 1.38 0.27 9.1153e-01 5194 1 1 1 1 152 LYS HG3 1.350 . 1.37 0.29 9.4502e-01 5194 1 1 1 1 152 LYS HD2 1.630 . 1.61 0.25 9.3624e-01 5194 1 1 1 1 152 LYS HD3 1.630 . 1.61 0.25 9.3624e-01 5194 1 1 1 1 152 LYS HE2 2.940 . 2.93 0.2 9.6012e-01 5194 1 1 1 1 152 LYS HE3 2.940 . 2.93 0.2 9.6012e-01 5194 1 1 1 1 152 LYS N 128.540 . 121.16 4.11 7.2555e-02 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 5194 1 1 1 1 8 CYS LEU 0.22 5194 1 1 1 1 8 CYS LYS 0.21 5194 1 1 1 1 8 CYS ARG 0.19 5194 1 1 1 1 8 CYS CYS 0.13 5194 1 1 1 1 8 CYS GLN 0.07 5194 1 1 1 1 8 CYS HIS 0.05 5194 1 1 1 1 8 CYS TRP 0.03 5194 1 1 1 1 8 CYS ILE 0.03 5194 1 1 1 1 8 CYS GLU 0.02 5194 1 1 1 1 8 CYS MET 0.01 5194 1 1 1 1 133 ALA ALA 0.83 5194 1 1 1 1 133 ALA MET 0.1 5194 1 1 1 1 133 ALA CYS 0.03 5194 1 1 1 1 133 ALA LEU 0.02 5194 1 1 1 1 152 LYS CYS 0.39 5194 1 1 1 1 152 LYS LYS 0.39 5194 1 1 1 1 152 LYS ARG 0.17 5194 1 1 1 1 152 LYS MET 0.02 5194 1 1 1 1 152 LYS GLY 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5194 _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 5194 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 5194 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5194 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5194 _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_