data_AVS_bmrb_pdb_report_15707 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15707 _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 14 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15707 1 1 1 1 81 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 15707 1 1 1 1 81 LYS . . . . . . "HE2 > HB3" 0.9957 15707 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 14 GLN C 173.432 . 176.39 1.96 1.3125e-01 15707 1 1 1 1 14 GLN CA 54.613 . 56.62 2.19 3.5944e-01 15707 1 1 1 1 14 GLN CB 29.096 . 29.1 1.97 9.9838e-01 15707 1 1 1 1 14 GLN CG 31.661 . 33.72 1.1 6.1232e-02 15707 1 1 1 1 14 GLN H 8.229 . 8.22 0.62 9.8842e-01 15707 1 1 1 1 14 GLN HA 4.037 . 4.28 0.44 5.8076e-01 15707 1 1 1 1 14 GLN HB2 1.308 . 2.05 0.28 8.0492e-03 15707 1 1 1 1 14 GLN HB3 1.657 . 2.04 0.29 1.8660e-01 15707 1 1 1 1 14 GLN HG2 0.354 S 2.32 0.29 1.2075e-11 15707 1 1 1 1 14 GLN HG3 1.23 S 2.32 0.29 1.7085e-04 15707 1 1 1 1 14 GLN HE21 4.322 A 7.17 0.46 5.9668e-10 15707 1 1 1 1 14 GLN HE22 6.762 . 7.07 0.49 5.2963e-01 15707 1 1 1 1 14 GLN N 123.823 . 119.92 4.01 3.3040e-01 15707 1 1 1 1 14 GLN NE2 109.67 . 111.81 2.2 3.3069e-01 15707 1 1 1 1 81 LYS C 176.242 . 176.46 2.05 9.1531e-01 15707 1 1 1 1 81 LYS CA 54.186 . 56.84 2.25 2.3818e-01 15707 1 1 1 1 81 LYS CB 33.385 . 32.83 1.88 7.6783e-01 15707 1 1 1 1 81 LYS CG 24.163 . 24.91 1.31 5.6852e-01 15707 1 1 1 1 81 LYS CD 27.488 . 28.78 1.39 3.5263e-01 15707 1 1 1 1 81 LYS CE 41.375 . 41.78 0.98 6.7941e-01 15707 1 1 1 1 81 LYS H 7.608 . 8.22 0.64 3.3895e-01 15707 1 1 1 1 81 LYS HA 4.325 . 4.28 0.45 9.2034e-01 15707 1 1 1 1 81 LYS HB2 1.143 . 1.79 0.25 9.6535e-03 15707 1 1 1 1 81 LYS HB3 1.343 . 1.78 0.26 9.2808e-02 15707 1 1 1 1 81 LYS HG2 -0.517 S 1.38 0.27 2.1265e-12 15707 1 1 1 1 81 LYS HG3 0.436 . 1.37 0.29 1.2788e-03 15707 1 1 1 1 81 LYS HD2 0.189 A 1.61 0.25 1.3158e-08 15707 1 1 1 1 81 LYS HD3 0.835 . 1.61 0.25 1.9352e-03 15707 1 1 1 1 81 LYS HE2 0.916 A 2.93 0.2 7.4978e-24 15707 1 1 1 1 81 LYS HE3 1.606 S 2.93 0.2 3.5920e-11 15707 1 1 1 1 81 LYS N 119.675 . 121.16 4.11 7.1786e-01 15707 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 14 GLN LYS 0.28 15707 1 1 1 1 14 GLN CYS 0.27 15707 1 1 1 1 14 GLN ARG 0.2 15707 1 1 1 1 14 GLN MET 0.13 15707 1 1 1 1 14 GLN GLN 0.09 15707 1 1 1 1 81 LYS LYS 0.45 15707 1 1 1 1 81 LYS CYS 0.39 15707 1 1 1 1 81 LYS ARG 0.11 15707 1 1 1 1 81 LYS MET 0.01 15707 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15707 _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 15707 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15707 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15707 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15707 _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_