data_AVS_bmrb_pdb_report_17903 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17903 _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 19 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17903 1 1 1 1 20 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17903 1 1 1 1 23 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 17903 1 1 1 1 23 HIS . . . . . . "HA > HB2" 0.9926 17903 1 1 1 1 23 HIS . . . . . . "HA > HB3" 0.9952 17903 1 1 1 1 34 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17903 1 1 1 1 35 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 17903 1 1 1 1 35 PRO . . . . . . "HD3 > HG2" 0.9928 17903 1 1 1 1 66 GLU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17903 1 1 1 1 69 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17903 1 1 1 1 73 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17903 1 1 1 1 76 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17903 1 1 1 1 77 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17903 1 1 1 1 80 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17903 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 17903 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 19 CYS H 7.743 . 8.42 0.66 3.0501e-01 17903 1 1 1 1 19 CYS HA 1.474 A 4.73 0.57 1.1147e-08 17903 1 1 1 1 19 CYS HB2 2.933 . 2.95 0.43 9.6846e-01 17903 1 1 1 1 19 CYS HB3 2.814 . 2.98 0.45 7.1221e-01 17903 1 1 1 1 20 LEU H 8.143 . 8.22 0.65 9.0570e-01 17903 1 1 1 1 20 LEU HA 6.244 A 4.32 0.47 4.2470e-05 17903 1 1 1 1 20 LEU HB2 2.918 S 1.63 0.34 1.5172e-04 17903 1 1 1 1 20 LEU HB3 3.242 A 1.57 0.36 3.4099e-06 17903 1 1 1 1 20 LEU HG 2.364 . 1.54 0.33 1.2526e-02 17903 1 1 1 1 20 LEU HD11 2.019 S 0.77 0.27 3.7293e-06 17903 1 1 1 1 20 LEU HD12 2.019 S 0.77 0.27 3.7293e-06 17903 1 1 1 1 20 LEU HD13 2.019 S 0.77 0.27 3.7293e-06 17903 1 1 1 1 20 LEU HD21 1.435 . 0.76 0.28 1.5921e-02 17903 1 1 1 1 20 LEU HD22 1.435 . 0.76 0.28 1.5921e-02 17903 1 1 1 1 20 LEU HD23 1.435 . 0.76 0.28 1.5921e-02 17903 1 1 1 1 23 HIS H 10.592 . 8.25 0.74 1.5515e-03 17903 1 1 1 1 23 HIS HA 8.523 S 4.62 0.51 1.9643e-14 17903 1 1 1 1 23 HIS HB2 9.167 A 3.12 0.43 6.4300e-45 17903 1 1 1 1 23 HIS HB3 13.912 A 3.11 0.45 0.0000e+00 17903 1 1 1 1 23 HIS HD1 12.190 . 10.14 3.5 5.5807e-01 17903 1 1 1 1 23 HIS HD2 19.304 A 7.08 0.5 0.0000e+00 17903 1 1 1 1 23 HIS HE1 -11.98 A 8.08 0.57 0.0000e+00 17903 1 1 1 1 34 GLY H 7.665 . 8.34 0.74 3.6168e-01 17903 1 1 1 1 34 GLY HA2 -2.778 A 3.95 0.4 1.7416e-63 17903 1 1 1 1 34 GLY HA3 -0.273 A 3.93 0.4 7.9780e-26 17903 1 1 1 1 35 PRO HA 3.934 . 4.41 0.36 1.8609e-01 17903 1 1 1 1 35 PRO HB2 -0.244 S 2.05 0.39 4.0521e-09 17903 1 1 1 1 35 PRO HB3 1.340 . 2.05 0.39 6.8681e-02 17903 1 1 1 1 35 PRO HG2 -0.634 S 1.93 0.36 1.0620e-12 17903 1 1 1 1 35 PRO HD2 -0.758 A 3.64 0.36 2.5326e-34 17903 1 1 1 1 35 PRO HD3 -3.078 A 3.63 0.4 4.0451e-63 17903 1 1 1 1 66 GLU H 10.010 . 8.34 0.61 6.1870e-03 17903 1 1 1 1 66 GLU HA 3.300 . 4.26 0.43 2.5578e-02 17903 1 1 1 1 66 GLU HB2 1.081 S 2.04 0.22 1.3060e-05 17903 1 1 1 1 66 GLU HB3 1.264 S 2.04 0.23 7.4108e-04 17903 1 1 1 1 66 GLU HG2 0.849 A 2.31 0.21 3.4724e-12 17903 1 1 1 1 69 MET H 8.891 . 8.26 0.6 2.9295e-01 17903 1 1 1 1 69 MET HA 4.330 . 4.39 0.46 8.9622e-01 17903 1 1 1 1 69 MET HB2 2.074 . 2.03 0.38 9.0782e-01 17903 1 1 1 1 69 MET HB3 2.341 . 2.01 0.36 3.5786e-01 17903 1 1 1 1 69 MET HG2 1.642 . 2.44 0.36 2.6646e-02 17903 1 1 1 1 69 MET HG3 1.750 . 2.41 0.4 9.8943e-02 17903 1 1 1 1 69 MET HE1 -0.524 A 1.86 0.47 3.9295e-07 17903 1 1 1 1 69 MET HE2 -0.524 A 1.86 0.47 3.9295e-07 17903 1 1 1 1 69 MET HE3 -0.524 A 1.86 0.47 3.9295e-07 17903 1 1 1 1 73 LEU H 8.189 . 8.22 0.65 9.6196e-01 17903 1 1 1 1 73 LEU HA 3.752 . 4.32 0.47 2.2685e-01 17903 1 1 1 1 73 LEU HB2 0.472 S 1.63 0.34 6.5951e-04 17903 1 1 1 1 73 LEU HB3 0.560 . 1.57 0.36 5.0230e-03 17903 1 1 1 1 73 LEU HG 0.795 . 1.54 0.33 2.3972e-02 17903 1 1 1 1 73 LEU HD11 -0.989 S 0.77 0.27 7.2779e-11 17903 1 1 1 1 73 LEU HD12 -0.989 S 0.77 0.27 7.2779e-11 17903 1 1 1 1 73 LEU HD13 -0.989 S 0.77 0.27 7.2779e-11 17903 1 1 1 1 73 LEU HD21 -2.768 A 0.76 0.28 2.1114e-36 17903 1 1 1 1 73 LEU HD22 -2.768 A 0.76 0.28 2.1114e-36 17903 1 1 1 1 73 LEU HD23 -2.768 A 0.76 0.28 2.1114e-36 17903 1 1 1 1 76 HIS H 11.262 A 8.25 0.74 4.6959e-05 17903 1 1 1 1 76 HIS HA 10.271 A 4.62 0.51 1.5619e-28 17903 1 1 1 1 76 HIS HB2 8.683 S 3.12 0.43 2.7753e-38 17903 1 1 1 1 76 HIS HB3 7.799 S 3.11 0.45 2.0095e-25 17903 1 1 1 1 76 HIS HD1 17.004 . 10.14 3.5 4.9862e-02 17903 1 1 1 1 76 HIS HD2 30.239 A 7.08 0.5 0.0000e+00 17903 1 1 1 1 77 ALA H 9.567 . 8.2 0.6 2.2707e-02 17903 1 1 1 1 77 ALA HA 6.225 A 4.26 0.42 2.8888e-06 17903 1 1 1 1 77 ALA HB1 1.791 . 1.38 0.25 1.0018e-01 17903 1 1 1 1 77 ALA HB2 1.791 . 1.38 0.25 1.0018e-01 17903 1 1 1 1 77 ALA HB3 1.791 . 1.38 0.25 1.0018e-01 17903 1 1 1 1 80 ILE H 9.605 . 8.26 0.71 5.8177e-02 17903 1 1 1 1 80 ILE HA 4.755 . 4.2 0.56 3.2165e-01 17903 1 1 1 1 80 ILE HB 3.270 A 1.8 0.31 2.1169e-06 17903 1 1 1 1 80 ILE HG12 1.568 . 1.3 0.4 5.0286e-01 17903 1 1 1 1 80 ILE HG21 1.268 . 0.8 0.29 1.0657e-01 17903 1 1 1 1 80 ILE HG22 1.268 . 0.8 0.29 1.0657e-01 17903 1 1 1 1 80 ILE HG23 1.268 . 0.8 0.29 1.0657e-01 17903 1 1 1 1 80 ILE HD11 1.977 A 0.7 0.3 2.0750e-05 17903 1 1 1 1 80 ILE HD12 1.977 A 0.7 0.3 2.0750e-05 17903 1 1 1 1 80 ILE HD13 1.977 A 0.7 0.3 2.0750e-05 17903 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17903 _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 17903 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17903 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17903 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17903 _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_