data_AVS_bmrb_pdb_report_4448 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4448 _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 4448 1 1 1 1 18 GLY Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4448 1 1 1 1 22 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4448 1 1 1 1 106 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4448 1 1 1 1 151 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 4448 1 1 1 1 18 GLY C 172.3 . 174.04 1.94 3.6977e-01 4448 1 1 1 1 18 GLY CA 42.4 . 45.33 1.42 3.9077e-02 4448 1 1 1 1 18 GLY H 7.98 . 8.34 0.74 6.2662e-01 4448 1 1 1 1 18 GLY HA2 4.06 . 3.95 0.4 7.8332e-01 4448 1 1 1 1 18 GLY HA3 0.39 M 3.93 0.4 8.7519e-19 4448 1 1 1 1 18 GLY N 111.8 . 109.91 4.29 6.5953e-01 4448 1 1 1 1 22 MET C 175.2 . 176.3 2.13 6.0555e-01 4448 1 1 1 1 22 MET CA 53.0 . 56.16 2.34 1.7688e-01 4448 1 1 1 1 22 MET CB 36.1 . 32.9 2.23 1.5129e-01 4448 1 1 1 1 22 MET CG 30.9 . 32.07 1.45 4.1973e-01 4448 1 1 1 1 22 MET CE 17.1 . 17.21 3.42 9.7434e-01 4448 1 1 1 1 22 MET H 9.27 . 8.26 0.6 9.2311e-02 4448 1 1 1 1 22 MET HA 6.25 M 4.39 0.46 5.2664e-05 4448 1 1 1 1 22 MET HB2 1.95 . 2.03 0.38 8.3326e-01 4448 1 1 1 1 22 MET HB3 1.87 . 2.01 0.36 6.9736e-01 4448 1 1 1 1 22 MET HG2 2.75 . 2.44 0.36 3.8918e-01 4448 1 1 1 1 22 MET HG3 2.39 . 2.41 0.4 9.6012e-01 4448 1 1 1 1 22 MET HE 2.06 . 1.86 0.47 6.7045e-01 4448 1 1 1 1 22 MET N 126.9 . 120.1 3.88 7.9675e-02 4448 1 1 1 1 106 LYS C 173.8 . 176.46 2.05 1.9444e-01 4448 1 1 1 1 106 LYS CA 52.7 . 56.84 2.25 6.5768e-02 4448 1 1 1 1 106 LYS CB 30.9 . 32.83 1.88 3.0461e-01 4448 1 1 1 1 106 LYS CG 26.1 . 24.91 1.31 3.6367e-01 4448 1 1 1 1 106 LYS H 8.79 . 8.22 0.64 3.7313e-01 4448 1 1 1 1 106 LYS HA 4.43 . 4.28 0.45 7.3888e-01 4448 1 1 1 1 106 LYS HB2 1.19 . 1.79 0.25 1.6395e-02 4448 1 1 1 1 106 LYS HB3 -0.43 M 1.78 0.26 1.8959e-17 4448 1 1 1 1 106 LYS HG2 0.53 . 1.38 0.27 1.6431e-03 4448 1 1 1 1 106 LYS HG3 0.53 . 1.37 0.29 3.7729e-03 4448 1 1 1 1 106 LYS N 132.8 . 121.16 4.11 4.6241e-03 4448 1 1 1 1 151 LYS C 174.9 . 176.46 2.05 4.4667e-01 4448 1 1 1 1 151 LYS CA 62.9 M 56.84 2.25 7.0742e-03 4448 1 1 1 1 151 LYS CB 30.4 . 32.83 1.88 1.9617e-01 4448 1 1 1 1 151 LYS H 7.39 . 8.22 0.64 1.9467e-01 4448 1 1 1 1 151 LYS HA 3.70 . 4.28 0.45 1.9744e-01 4448 1 1 1 1 151 LYS HB2 2.04 . 1.79 0.25 3.1731e-01 4448 1 1 1 1 151 LYS HB3 1.72 . 1.78 0.26 8.1749e-01 4448 1 1 1 1 151 LYS N 121.4 . 121.16 4.11 9.5343e-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 4448 1 1 1 1 18 GLY LEU 0.31 4448 1 1 1 1 18 GLY LYS 0.17 4448 1 1 1 1 18 GLY ARG 0.16 4448 1 1 1 1 18 GLY ASP 0.09 4448 1 1 1 1 18 GLY PHE 0.07 4448 1 1 1 1 18 GLY CYS 0.07 4448 1 1 1 1 18 GLY TYR 0.04 4448 1 1 1 1 18 GLY ILE 0.02 4448 1 1 1 1 18 GLY GLY 0.01 4448 1 1 1 1 18 GLY ASN 0.01 4448 1 1 1 1 22 MET ALA 0.44 4448 1 1 1 1 22 MET CYS 0.29 4448 1 1 1 1 22 MET MET 0.24 4448 1 1 1 1 106 LYS CYS 0.37 4448 1 1 1 1 106 LYS ARG 0.32 4448 1 1 1 1 106 LYS LYS 0.16 4448 1 1 1 1 106 LYS PRO 0.09 4448 1 1 1 1 106 LYS MET 0.02 4448 1 1 1 1 151 LYS PRO 0.3 4448 1 1 1 1 151 LYS VAL 0.23 4448 1 1 1 1 151 LYS ILE 0.21 4448 1 1 1 1 151 LYS CYS 0.11 4448 1 1 1 1 151 LYS TRP 0.06 4448 1 1 1 1 151 LYS ARG 0.02 4448 1 1 1 1 151 LYS GLU 0.02 4448 1 1 1 1 151 LYS HIS 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4448 _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 4448 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 4448 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4448 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4448 _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_