data_AVS_bmrb_pdb_report_11133 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11133 _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 51 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11133 1 1 1 1 104 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11133 1 1 1 1 111 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11133 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 51 GLN C 168.539 A 176.39 1.96 6.1857e-05 11133 1 1 1 1 51 GLN CA 50.479 . 56.62 2.19 5.0456e-03 11133 1 1 1 1 51 GLN CB 27.255 . 29.1 1.97 3.4899e-01 11133 1 1 1 1 51 GLN CG 32.187 . 33.72 1.1 1.6343e-01 11133 1 1 1 1 51 GLN H 8.342 . 8.22 0.62 8.4400e-01 11133 1 1 1 1 51 GLN HA 4.661 . 4.28 0.44 3.8654e-01 11133 1 1 1 1 51 GLN HB2 2.004 . 2.05 0.28 8.6951e-01 11133 1 1 1 1 51 GLN HB3 1.684 . 2.04 0.29 2.1960e-01 11133 1 1 1 1 51 GLN HG2 2.114 . 2.32 0.29 4.7749e-01 11133 1 1 1 1 51 GLN HG3 2.114 . 2.32 0.29 4.7749e-01 11133 1 1 1 1 51 GLN HE21 7.487 . 7.17 0.46 4.9074e-01 11133 1 1 1 1 51 GLN HE22 6.790 . 7.07 0.49 5.6771e-01 11133 1 1 1 1 51 GLN N 120.643 . 119.92 4.01 8.5692e-01 11133 1 1 1 1 51 GLN NE2 111.750 . 111.81 2.2 9.7824e-01 11133 1 1 1 1 104 MET C 175.083 . 176.3 2.13 5.6775e-01 11133 1 1 1 1 104 MET CA 57.432 . 56.16 2.34 5.8672e-01 11133 1 1 1 1 104 MET CB 28.379 . 32.9 2.23 4.2626e-02 11133 1 1 1 1 104 MET CG 28.888 . 32.07 1.45 2.8201e-02 11133 1 1 1 1 104 MET CE 13.796 . 17.21 3.42 3.1816e-01 11133 1 1 1 1 104 MET H 7.814 . 8.26 0.6 4.5728e-01 11133 1 1 1 1 104 MET HA 2.587 A 4.39 0.46 8.8709e-05 11133 1 1 1 1 104 MET HB2 1.438 . 2.03 0.38 1.1926e-01 11133 1 1 1 1 104 MET HB3 1.914 . 2.01 0.36 7.8973e-01 11133 1 1 1 1 104 MET HG2 2.365 . 2.44 0.36 8.3497e-01 11133 1 1 1 1 104 MET HG3 2.365 . 2.41 0.4 9.1043e-01 11133 1 1 1 1 104 MET HE1 1.902 . 1.86 0.47 9.2879e-01 11133 1 1 1 1 104 MET HE2 1.902 . 1.86 0.47 9.2879e-01 11133 1 1 1 1 104 MET HE3 1.902 . 1.86 0.47 9.2879e-01 11133 1 1 1 1 104 MET N 118.494 . 120.1 3.88 6.7893e-01 11133 1 1 1 1 111 MET C 175.186 . 176.3 2.13 6.0097e-01 11133 1 1 1 1 111 MET CA 56.299 . 56.16 2.34 9.5263e-01 11133 1 1 1 1 111 MET CB 29.519 . 32.9 2.23 1.2948e-01 11133 1 1 1 1 111 MET CG 29.699 . 32.07 1.45 1.0201e-01 11133 1 1 1 1 111 MET CE 15.284 . 17.21 3.42 5.7333e-01 11133 1 1 1 1 111 MET H 8.215 . 8.26 0.6 9.4021e-01 11133 1 1 1 1 111 MET HA 2.773 A 4.39 0.46 4.3939e-04 11133 1 1 1 1 111 MET HB2 1.713 . 2.03 0.38 4.0416e-01 11133 1 1 1 1 111 MET HB3 1.419 . 2.01 0.36 1.0066e-01 11133 1 1 1 1 111 MET HG2 0.334 S 2.44 0.36 4.9157e-09 11133 1 1 1 1 111 MET HG3 1.268 . 2.41 0.4 4.3037e-03 11133 1 1 1 1 111 MET HE1 1.635 . 1.86 0.47 6.3214e-01 11133 1 1 1 1 111 MET HE2 1.635 . 1.86 0.47 6.3214e-01 11133 1 1 1 1 111 MET HE3 1.635 . 1.86 0.47 6.3214e-01 11133 1 1 1 1 111 MET N 120.358 . 120.1 3.88 9.4698e-01 11133 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 51 GLN PRO 0.82 11133 1 1 1 1 51 GLN CYS 0.09 11133 1 1 1 1 51 GLN ARG 0.03 11133 1 1 1 1 51 GLN LYS 0.02 11133 1 1 1 1 51 GLN GLN 0.01 11133 1 1 1 1 104 MET CYS 0.94 11133 1 1 1 1 104 MET MET 0.04 11133 1 1 1 1 111 MET CYS 0.71 11133 1 1 1 1 111 MET MET 0.24 11133 1 1 1 1 111 MET ALA 0.04 11133 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11133 _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 11133 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11133 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11133 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11133 _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_