data_AVS_bmrb_pdb_report_4131 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4131 _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 16 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4131 1 1 1 1 24 ILE Anomalous Suspicious Suspicious Suspicious Anomalous Consistent "CG1 > CD1" 0.9935 4131 1 1 1 1 41 GLY Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA2" 0.9980 4131 1 1 1 1 55 THR Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HB" 0.9995 4131 1 1 1 1 80 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4131 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 4131 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 16 LYS C 175.33 . 176.64 2 5.1247e-01 4131 1 1 1 1 16 LYS CA 54.7 . 56.95 2.2 3.0644e-01 4131 1 1 1 1 16 LYS CB 33.21 . 32.79 1.78 8.1347e-01 4131 1 1 1 1 16 LYS CG 23.11 . 24.89 1.13 1.1521e-01 4131 1 1 1 1 16 LYS CD 29.63 . 28.96 1.08 5.3501e-01 4131 1 1 1 1 16 LYS H 7.46 . 8.19 0.6 2.2373e-01 4131 1 1 1 1 16 LYS HA 4.83 . 4.27 0.44 2.0311e-01 4131 1 1 1 1 16 LYS HB2 1.78 . 1.78 0.25 1.0000e+00 4131 1 1 1 1 16 LYS HB3 1.48 . 1.74 0.27 3.3557e-01 4131 1 1 1 1 16 LYS HG2 1.33 . 1.37 0.26 8.7773e-01 4131 1 1 1 1 16 LYS HG3 1.24 . 1.35 0.28 6.9442e-01 4131 1 1 1 1 16 LYS N 175.33 A 121.05 3.77 5.3357e-47 4131 1 1 1 1 24 ILE C 175.68 . 175.85 1.92 9.2945e-01 4131 1 1 1 1 24 ILE CA 59.73 . 61.61 2.68 4.8300e-01 4131 1 1 1 1 24 ILE CG1 16.17 S 27.71 1.68 6.4632e-12 4131 1 1 1 1 24 ILE CD1 40.79 A 13.43 1.67 2.5198e-60 4131 1 1 1 1 24 ILE H 8.39 . 8.28 0.68 8.7149e-01 4131 1 1 1 1 24 ILE HA 5.51 . 4.18 0.56 1.7549e-02 4131 1 1 1 1 24 ILE HB 1.78 . 1.78 0.29 1.0000e+00 4131 1 1 1 1 24 ILE HG12 0.95 . 1.28 0.4 4.0937e-01 4131 1 1 1 1 24 ILE HG21 0.84 . 0.77 0.27 7.9544e-01 4131 1 1 1 1 24 ILE HG22 0.84 . 0.77 0.27 7.9544e-01 4131 1 1 1 1 24 ILE HG23 0.84 . 0.77 0.27 7.9544e-01 4131 1 1 1 1 24 ILE HD11 1.81 S 0.68 0.29 9.7572e-05 4131 1 1 1 1 24 ILE HD12 1.81 S 0.68 0.29 9.7572e-05 4131 1 1 1 1 24 ILE HD13 1.81 S 0.68 0.29 9.7572e-05 4131 1 1 1 1 24 ILE N 129.1 . 121.46 4.28 7.4254e-02 4131 1 1 1 1 41 GLY C 172.32 . 173.87 1.88 4.0967e-01 4131 1 1 1 1 41 GLY CA 44.57 . 45.35 1.34 5.6051e-01 4131 1 1 1 1 41 GLY H 1.1 A 8.33 0.65 9.6872e-29 4131 1 1 1 1 41 GLY HA2 3.39 . 3.97 0.37 1.1698e-01 4131 1 1 1 1 41 GLY HA3 0.38 A 3.9 0.37 1.8433e-21 4131 1 1 1 1 41 GLY N 101.8 . 109.67 3.87 4.1993e-02 4131 1 1 1 1 55 THR C 175.33 . 174.54 1.76 6.5353e-01 4131 1 1 1 1 55 THR CA 69.19 . 62.22 2.59 7.1213e-03 4131 1 1 1 1 55 THR CB 68.14 . 69.73 1.63 3.2933e-01 4131 1 1 1 1 55 THR CG2 20.38 . 21.55 1.11 2.9186e-01 4131 1 1 1 1 55 THR H 8.41 . 8.24 0.62 7.8394e-01 4131 1 1 1 1 55 THR HA 3.33 . 4.46 0.48 1.8564e-02 4131 1 1 1 1 55 THR HB 68.14 A 4.17 0.33 0.0000e+00 4131 1 1 1 1 55 THR HG21 0.47 . 1.14 0.23 3.5792e-03 4131 1 1 1 1 55 THR HG22 0.47 . 1.14 0.23 3.5792e-03 4131 1 1 1 1 55 THR HG23 0.47 . 1.14 0.23 3.5792e-03 4131 1 1 1 1 55 THR N 124 . 115.42 4.75 7.0869e-02 4131 1 1 1 1 80 HIS C 174.32 . 175.25 1.97 6.3687e-01 4131 1 1 1 1 80 HIS CA 50.99 . 56.52 2.31 1.6669e-02 4131 1 1 1 1 80 HIS CB 32.37 . 30.24 2.07 3.0349e-01 4131 1 1 1 1 80 HIS H 9.07 . 8.24 0.68 2.2224e-01 4131 1 1 1 1 80 HIS HA 3.84 . 4.61 0.43 7.3342e-02 4131 1 1 1 1 80 HIS HB2 2.64 . 3.1 0.36 2.0133e-01 4131 1 1 1 1 80 HIS HB3 2.96 . 3.04 0.38 8.3326e-01 4131 1 1 1 1 80 HIS N 137 A 119.69 4 1.5081e-05 4131 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 16 LYS CYS 0.54 4131 1 1 1 1 16 LYS LYS 0.4 4131 1 1 1 1 16 LYS ALA 0.05 4131 1 1 1 1 24 ILE CYS 0.99 4131 1 1 1 1 41 GLY GLY 0.55 4131 1 1 1 1 41 GLY LEU 0.22 4131 1 1 1 1 41 GLY ARG 0.1 4131 1 1 1 1 41 GLY CYS 0.04 4131 1 1 1 1 41 GLY PHE 0.02 4131 1 1 1 1 41 GLY ASP 0.02 4131 1 1 1 1 41 GLY TYR 0.01 4131 1 1 1 1 55 THR THR 0.93 4131 1 1 1 1 55 THR CYS 0.06 4131 1 1 1 1 80 HIS PRO 0.77 4131 1 1 1 1 80 HIS CYS 0.09 4131 1 1 1 1 80 HIS HIS 0.03 4131 1 1 1 1 80 HIS ARG 0.03 4131 1 1 1 1 80 HIS LYS 0.02 4131 1 1 1 1 80 HIS TRP 0.01 4131 1 1 1 1 80 HIS GLN 0.01 4131 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4131 _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 4131 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4131 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4131 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4131 _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_