data_AVS_bmrb_pdb_report_6032 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6032 _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 6032 1 1 1 1 48 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6032 1 1 1 1 52 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6032 1 1 1 1 130 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HZ > HA" 0.9940 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 6032 1 1 1 1 48 PHE C 176.51 . 175.49 2.13 6.3203e-01 6032 1 1 1 1 48 PHE CA 58.42 . 58.25 2.73 9.5035e-01 6032 1 1 1 1 48 PHE CB 34.26 . 39.95 2.04 5.2836e-03 6032 1 1 1 1 48 PHE CD1 130.42 . 131.38 1.38 4.8665e-01 6032 1 1 1 1 48 PHE CD2 130.42 . 131.33 1.48 5.3864e-01 6032 1 1 1 1 48 PHE CE1 129.12 . 130.48 1.29 2.9176e-01 6032 1 1 1 1 48 PHE CE2 129.12 . 130.6 0.97 1.2707e-01 6032 1 1 1 1 48 PHE CZ 127.55 . 129.11 1.68 3.5311e-01 6032 1 1 1 1 48 PHE H 6.74 . 8.42 0.74 2.3191e-02 6032 1 1 1 1 48 PHE HA 2.46 M 4.62 0.58 1.9598e-04 6032 1 1 1 1 48 PHE HB2 0.17 M 2.99 0.37 2.5051e-14 6032 1 1 1 1 48 PHE HB3 1.84 . 2.97 0.38 2.9425e-03 6032 1 1 1 1 48 PHE HD1 5.73 . 6.91 0.82 1.5014e-01 6032 1 1 1 1 48 PHE HD2 5.73 . 6.89 0.86 1.7739e-01 6032 1 1 1 1 48 PHE HE1 6.56 . 6.95 0.82 6.3435e-01 6032 1 1 1 1 48 PHE HE2 6.56 . 6.94 0.86 6.5859e-01 6032 1 1 1 1 48 PHE HZ 6.38 . 6.92 0.8 4.9968e-01 6032 1 1 1 1 48 PHE N 121.73 . 120.69 4.18 8.0351e-01 6032 1 1 1 1 52 CYS C 173.82 . 174.78 1.99 6.2951e-01 6032 1 1 1 1 52 CYS CA 57.77 . 57.43 3.41 9.2058e-01 6032 1 1 1 1 52 CYS CB 23.37 . 34.15 6.77 1.1131e-01 6032 1 1 1 1 52 CYS H 6.46 . 8.42 0.66 2.9809e-03 6032 1 1 1 1 52 CYS HA 3.03 . 4.73 0.57 2.8595e-03 6032 1 1 1 1 52 CYS HB2 1.5 S 2.95 0.43 7.4599e-04 6032 1 1 1 1 52 CYS HB3 -0.83 M 2.98 0.45 2.5252e-17 6032 1 1 1 1 52 CYS HG 0.25 M 1.66 0.48 3.3087e-03 6032 1 1 1 1 52 CYS N 119.14 . 119.95 4.79 8.6572e-01 6032 1 1 1 1 130 LYS C 177.87 . 176.46 2.05 4.9158e-01 6032 1 1 1 1 130 LYS CA 58.04 . 56.84 2.25 5.9380e-01 6032 1 1 1 1 130 LYS CB 32.14 . 32.83 1.88 7.1360e-01 6032 1 1 1 1 130 LYS CG 24.67 . 24.91 1.31 8.5464e-01 6032 1 1 1 1 130 LYS CD 28.98 . 28.78 1.39 8.8559e-01 6032 1 1 1 1 130 LYS CE 41.68 . 41.78 0.98 9.1872e-01 6032 1 1 1 1 130 LYS H 7.53 . 8.22 0.64 2.8098e-01 6032 1 1 1 1 130 LYS HA 3.92 . 4.28 0.45 4.2371e-01 6032 1 1 1 1 130 LYS HB2 1.8 . 1.79 0.25 9.6809e-01 6032 1 1 1 1 130 LYS HB3 1.75 . 1.78 0.26 9.0814e-01 6032 1 1 1 1 130 LYS HG2 1.44 . 1.38 0.27 8.2414e-01 6032 1 1 1 1 130 LYS HG3 1.31 . 1.37 0.29 8.3609e-01 6032 1 1 1 1 130 LYS HD2 1.55 . 1.61 0.25 8.1033e-01 6032 1 1 1 1 130 LYS HD3 1.44 . 1.61 0.25 4.9650e-01 6032 1 1 1 1 130 LYS HZ 2.82 M 7.52 0.36 5.9077e-39 6032 1 1 1 1 130 LYS N 119.15 . 121.16 4.11 6.2481e-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 6032 1 1 1 1 48 PHE CYS 0.88 6032 1 1 1 1 48 PHE PHE 0.09 6032 1 1 1 1 48 PHE HIS 0.02 6032 1 1 1 1 52 CYS LEU 0.3 6032 1 1 1 1 52 CYS LYS 0.24 6032 1 1 1 1 52 CYS CYS 0.14 6032 1 1 1 1 52 CYS MET 0.08 6032 1 1 1 1 52 CYS VAL 0.08 6032 1 1 1 1 52 CYS THR 0.05 6032 1 1 1 1 52 CYS ILE 0.03 6032 1 1 1 1 52 CYS ARG 0.02 6032 1 1 1 1 130 LYS LYS 0.39 6032 1 1 1 1 130 LYS CYS 0.37 6032 1 1 1 1 130 LYS ARG 0.18 6032 1 1 1 1 130 LYS MET 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6032 _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 6032 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 6032 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6032 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6032 _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_