data_AVS_bmrb_pdb_report_17226 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17226 _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 58 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17226 1 1 1 1 77 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17226 1 1 1 1 126 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17226 1 1 1 2 1 FE UNSUPPORTED . . . . . . . 17226 1 1 1 3 1 CYN UNSUPPORTED . . . . . . . 17226 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 58 GLN C 179.106 . 176.31 1.95 1.5162e-01 17226 1 1 1 1 58 GLN CA 57.330 . 56.57 2.14 7.2248e-01 17226 1 1 1 1 58 GLN CB 31.899 . 29.19 1.82 1.3663e-01 17226 1 1 1 1 58 GLN CG 34.590 . 33.76 1.11 4.5461e-01 17226 1 1 1 1 58 GLN H 9.284 . 8.22 0.59 7.1327e-02 17226 1 1 1 1 58 GLN HA 4.653 . 4.27 0.44 3.8405e-01 17226 1 1 1 1 58 GLN HB2 3.547 S 2.05 0.25 2.1244e-09 17226 1 1 1 1 58 GLN HB3 3.273 S 2.02 0.28 7.6411e-06 17226 1 1 1 1 58 GLN HG2 3.891 A 2.32 0.27 5.9371e-09 17226 1 1 1 1 58 GLN HG3 2.887 . 2.29 0.29 3.9531e-02 17226 1 1 1 1 58 GLN N 122.376 . 119.89 3.6 4.8985e-01 17226 1 1 1 1 77 MET C 182.800 . 176.18 2.09 1.5377e-03 17226 1 1 1 1 77 MET CA 59.000 . 56.11 2.23 1.9499e-01 17226 1 1 1 1 77 MET CB 37.940 . 32.99 2.24 2.7118e-02 17226 1 1 1 1 77 MET CG 33.500 . 32.01 1.24 2.2951e-01 17226 1 1 1 1 77 MET H 9.506 . 8.26 0.6 3.7832e-02 17226 1 1 1 1 77 MET HA 6.452 A 4.41 0.48 2.0983e-05 17226 1 1 1 1 77 MET HB2 3.698 S 2.03 0.34 9.3008e-07 17226 1 1 1 1 77 MET HB3 3.395 A 1.99 0.34 3.5907e-05 17226 1 1 1 1 77 MET N 120.018 . 120.09 3.57 9.8391e-01 17226 1 1 1 1 126 VAL C 176.140 . 175.62 1.9 7.8433e-01 17226 1 1 1 1 126 VAL CA 67.360 . 62.49 2.86 8.8606e-02 17226 1 1 1 1 126 VAL CB 33.515 . 32.73 1.79 6.6099e-01 17226 1 1 1 1 126 VAL H 8.725 . 8.29 0.67 5.1617e-01 17226 1 1 1 1 126 VAL HA 6.739 A 4.19 0.58 1.1086e-05 17226 1 1 1 1 126 VAL HB 2.400 . 1.98 0.32 1.8935e-01 17226 1 1 1 1 126 VAL N 117.460 . 121.14 4.54 4.1761e-01 17226 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 58 GLN CYS 0.35 17226 1 1 1 1 58 GLN MET 0.31 17226 1 1 1 1 58 GLN GLU 0.15 17226 1 1 1 1 58 GLN GLN 0.15 17226 1 1 1 1 58 GLN LYS 0.01 17226 1 1 1 1 77 MET CYS 0.89 17226 1 1 1 1 77 MET GLU 0.06 17226 1 1 1 1 77 MET MET 0.04 17226 1 1 1 1 126 VAL VAL 0.84 17226 1 1 1 1 126 VAL CYS 0.09 17226 1 1 1 1 126 VAL PRO 0.04 17226 1 1 1 1 126 VAL ILE 0.01 17226 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17226 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 17226 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17226 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17226 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17226 _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_