data_AVS_bmrb_pdb_report_11339 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11339 _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 48 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11339 1 1 1 1 50 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 11339 1 1 1 1 50 LYS . . . . . . "HE3 > HB3" 0.9974 11339 1 1 1 1 50 LYS . . . . . . "HE3 > HG2" 0.9993 11339 1 1 1 1 50 LYS . . . . . . "HE3 > HG3" 0.9993 11339 1 1 1 1 50 LYS . . . . . . "HE3 > HD2" 0.9989 11339 1 1 1 1 50 LYS . . . . . . "HE3 > HD3" 0.9989 11339 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 11339 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 48 THR C 176.134 . 174.6 1.8 3.9409e-01 11339 1 1 1 1 48 THR CA 59.354 . 62.15 2.72 3.0398e-01 11339 1 1 1 1 48 THR CB 73.384 . 69.64 1.7 2.7640e-02 11339 1 1 1 1 48 THR CG2 23.105 . 21.44 1.39 2.3098e-01 11339 1 1 1 1 48 THR H 7.352 . 8.27 0.62 1.3870e-01 11339 1 1 1 1 48 THR HA 6.626 A 4.48 0.5 1.7707e-05 11339 1 1 1 1 48 THR HB 4.489 . 4.17 0.37 3.8860e-01 11339 1 1 1 1 48 THR HG21 1.166 . 1.16 0.28 9.8290e-01 11339 1 1 1 1 48 THR HG22 1.166 . 1.16 0.28 9.8290e-01 11339 1 1 1 1 48 THR HG23 1.166 . 1.16 0.28 9.8290e-01 11339 1 1 1 1 48 THR N 107.817 . 115.7 5.05 1.1853e-01 11339 1 1 1 1 50 LYS C 178.077 . 176.46 2.05 4.3024e-01 11339 1 1 1 1 50 LYS CA 60.533 . 56.84 2.25 1.0073e-01 11339 1 1 1 1 50 LYS CB 32.522 . 32.83 1.88 8.6987e-01 11339 1 1 1 1 50 LYS CG 25.175 . 24.91 1.31 8.3969e-01 11339 1 1 1 1 50 LYS CD 29.505 . 28.78 1.39 6.0196e-01 11339 1 1 1 1 50 LYS CE 42.272 . 41.78 0.98 6.1564e-01 11339 1 1 1 1 50 LYS H 8.695 . 8.22 0.64 4.5797e-01 11339 1 1 1 1 50 LYS HA 3.830 . 4.28 0.45 3.1731e-01 11339 1 1 1 1 50 LYS HB2 1.773 . 1.79 0.25 9.4579e-01 11339 1 1 1 1 50 LYS HB3 1.773 . 1.78 0.26 9.7852e-01 11339 1 1 1 1 50 LYS HG2 1.468 . 1.38 0.27 7.4448e-01 11339 1 1 1 1 50 LYS HG3 1.371 . 1.37 0.29 9.9725e-01 11339 1 1 1 1 50 LYS HD2 1.665 . 1.61 0.25 8.2587e-01 11339 1 1 1 1 50 LYS HD3 1.665 . 1.61 0.25 8.2587e-01 11339 1 1 1 1 50 LYS HE2 1.792 S 2.93 0.2 1.2704e-08 11339 1 1 1 1 50 LYS HE3 1.349 A 2.93 0.2 2.6793e-15 11339 1 1 1 1 50 LYS N 118.742 . 121.16 4.11 5.5632e-01 11339 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 48 THR CYS 0.78 11339 1 1 1 1 48 THR THR 0.21 11339 1 1 1 1 50 LYS LYS 0.39 11339 1 1 1 1 50 LYS CYS 0.38 11339 1 1 1 1 50 LYS ARG 0.18 11339 1 1 1 1 50 LYS GLY 0.01 11339 1 1 1 1 50 LYS MET 0.01 11339 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11339 _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.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 11339 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11339 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11339 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11339 _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_