data_AVS_bmrb_pdb_report_6603 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6603 _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 6603 1 1 1 1 39 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6603 1 1 1 1 92 GLN Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 6603 1 1 1 1 134 LYS Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 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 6603 1 1 1 1 39 ILE C 180.613 . 175.82 1.95 1.3973e-02 6603 1 1 1 1 39 ILE CA 65.186 . 61.59 2.78 1.9583e-01 6603 1 1 1 1 39 ILE CB 39.151 . 38.58 2.09 7.8469e-01 6603 1 1 1 1 39 ILE CG1 24.806 . 27.65 2.32 2.2025e-01 6603 1 1 1 1 39 ILE CG2 19.891 . 17.36 1.6 1.1368e-01 6603 1 1 1 1 39 ILE CD1 14.976 . 13.41 1.91 4.1228e-01 6603 1 1 1 1 39 ILE H 11.000 M 8.26 0.71 1.1378e-04 6603 1 1 1 1 39 ILE HA 4.132 . 4.2 0.56 9.0335e-01 6603 1 1 1 1 39 ILE HB 2.078 . 1.8 0.31 3.6984e-01 6603 1 1 1 1 39 ILE HG2 1.015 . 0.8 0.29 4.5846e-01 6603 1 1 1 1 39 ILE HG12 1.347 . 1.3 0.4 9.0646e-01 6603 1 1 1 1 39 ILE HG13 1.435 . 1.24 0.4 6.2590e-01 6603 1 1 1 1 39 ILE HD1 0.750 . 0.7 0.3 8.6763e-01 6603 1 1 1 1 39 ILE N 125.002 . 121.6 4.72 4.7106e-01 6603 1 1 1 1 92 GLN C 171.356 . 176.39 1.96 1.0218e-02 6603 1 1 1 1 92 GLN CA 53.762 . 56.62 2.19 1.9188e-01 6603 1 1 1 1 92 GLN CB 26.134 . 29.1 1.97 1.3217e-01 6603 1 1 1 1 92 GLN CG 32.041 . 33.72 1.1 1.2692e-01 6603 1 1 1 1 92 GLN H 10.508 S 8.22 0.62 2.2397e-04 6603 1 1 1 1 92 GLN HA 4.650 . 4.28 0.44 4.0040e-01 6603 1 1 1 1 92 GLN HB2 1.850 . 2.05 0.28 4.7505e-01 6603 1 1 1 1 92 GLN HB3 2.652 . 2.04 0.29 3.4829e-02 6603 1 1 1 1 92 GLN HG2 2.390 . 2.32 0.29 8.0926e-01 6603 1 1 1 1 92 GLN HG3 2.190 . 2.32 0.29 6.5395e-01 6603 1 1 1 1 92 GLN HE21 9.922 M 7.17 0.46 2.1959e-09 6603 1 1 1 1 92 GLN HE22 7.845 . 7.07 0.49 1.1373e-01 6603 1 1 1 1 92 GLN N 127.855 . 119.92 4.01 4.7838e-02 6603 1 1 1 1 92 GLN NE2 119.577 S 111.81 2.2 4.1485e-04 6603 1 1 1 1 134 LYS CA 57.350 . 56.84 2.25 8.2068e-01 6603 1 1 1 1 134 LYS CB 32.260 . 32.83 1.88 7.6174e-01 6603 1 1 1 1 134 LYS CD 25.602 . 28.78 1.39 2.2235e-02 6603 1 1 1 1 134 LYS CE 41.675 . 41.78 0.98 9.1468e-01 6603 1 1 1 1 134 LYS HD2 1.421 . 1.61 0.25 4.4965e-01 6603 1 1 1 1 134 LYS HD3 0.125 M 1.61 0.25 2.8502e-09 6603 1 1 1 1 134 LYS HE2 2.752 . 2.93 0.2 3.7347e-01 6603 1 1 1 1 134 LYS HE3 2.902 . 2.93 0.2 8.8866e-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 6603 1 1 1 1 39 ILE ILE 0.81 6603 1 1 1 1 39 ILE CYS 0.17 6603 1 1 1 1 92 GLN CYS 0.35 6603 1 1 1 1 92 GLN ARG 0.27 6603 1 1 1 1 92 GLN LYS 0.26 6603 1 1 1 1 92 GLN GLN 0.06 6603 1 1 1 1 92 GLN MET 0.03 6603 1 1 1 1 134 LYS CYS 0.57 6603 1 1 1 1 134 LYS ARG 0.27 6603 1 1 1 1 134 LYS LYS 0.14 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6603 _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 6603 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 6603 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6603 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6603 _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_