data_AVS_bmrb_pdb_report_10311 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10311 _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 13 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 10311 1 1 1 1 17 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10311 1 1 1 1 46 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10311 1 1 1 1 48 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10311 1 1 1 1 73 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 10311 1 1 1 1 73 ARG . . . . . . "HD2 > HB3" 0.9951 10311 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 13 LYS C 171.457 . 176.46 2.05 1.4667e-02 10311 1 1 1 1 13 LYS CA 56.455 . 56.84 2.25 8.6414e-01 10311 1 1 1 1 13 LYS CB 35.188 . 32.83 1.88 2.0975e-01 10311 1 1 1 1 13 LYS CG 24.975 . 24.91 1.31 9.6043e-01 10311 1 1 1 1 13 LYS CD 28.462 . 28.78 1.39 8.1904e-01 10311 1 1 1 1 13 LYS CE 40.162 . 41.78 0.98 9.8734e-02 10311 1 1 1 1 13 LYS H 7.442 . 8.22 0.64 2.2413e-01 10311 1 1 1 1 13 LYS HA 4.056 . 4.28 0.45 6.1864e-01 10311 1 1 1 1 13 LYS HB2 1.197 . 1.79 0.25 1.7692e-02 10311 1 1 1 1 13 LYS HB3 0.707 S 1.78 0.26 3.6765e-05 10311 1 1 1 1 13 LYS HG2 -0.183 S 1.38 0.27 7.0854e-09 10311 1 1 1 1 13 LYS HG3 0.706 . 1.37 0.29 2.2041e-02 10311 1 1 1 1 13 LYS HD2 0.696 S 1.61 0.25 2.5618e-04 10311 1 1 1 1 13 LYS HD3 -0.482 A 1.61 0.25 5.8604e-17 10311 1 1 1 1 13 LYS HE2 1.027 A 2.93 0.2 1.8171e-21 10311 1 1 1 1 13 LYS HE3 1.549 S 2.93 0.2 5.0203e-12 10311 1 1 1 1 13 LYS N 121.090 . 121.16 4.11 9.8641e-01 10311 1 1 1 1 17 LEU C 176.116 . 176.97 2.09 6.8282e-01 10311 1 1 1 1 17 LEU CA 54.661 . 55.65 2.21 6.5451e-01 10311 1 1 1 1 17 LEU CB 47.501 . 42.37 1.86 5.8049e-03 10311 1 1 1 1 17 LEU CG 26.234 . 26.77 1.25 6.6807e-01 10311 1 1 1 1 17 LEU CD1 22.714 . 24.73 1.71 2.3842e-01 10311 1 1 1 1 17 LEU CD2 23.677 . 24.1 1.78 8.1216e-01 10311 1 1 1 1 17 LEU H 9.288 . 8.22 0.65 1.0037e-01 10311 1 1 1 1 17 LEU HA 4.736 . 4.32 0.47 3.7610e-01 10311 1 1 1 1 17 LEU HB2 1.277 . 1.63 0.34 2.9916e-01 10311 1 1 1 1 17 LEU HB3 0.847 . 1.57 0.36 4.4608e-02 10311 1 1 1 1 17 LEU HG 0.749 . 1.54 0.33 1.6531e-02 10311 1 1 1 1 17 LEU HD11 -1.286 A 0.77 0.27 2.6407e-14 10311 1 1 1 1 17 LEU HD12 -1.286 A 0.77 0.27 2.6407e-14 10311 1 1 1 1 17 LEU HD13 -1.286 A 0.77 0.27 2.6407e-14 10311 1 1 1 1 17 LEU HD21 0.347 . 0.76 0.28 1.4021e-01 10311 1 1 1 1 17 LEU HD22 0.347 . 0.76 0.28 1.4021e-01 10311 1 1 1 1 17 LEU HD23 0.347 . 0.76 0.28 1.4021e-01 10311 1 1 1 1 17 LEU N 120.839 . 121.98 4.07 7.7921e-01 10311 1 1 1 1 46 GLU C 176.726 . 176.93 2.11 9.2298e-01 10311 1 1 1 1 46 GLU CA 56.719 . 57.42 2.19 7.4890e-01 10311 1 1 1 1 46 GLU CB 26.936 . 30.07 1.84 8.8519e-02 10311 1 1 1 1 46 GLU CG 35.229 . 36.01 1.51 6.0500e-01 10311 1 1 1 1 46 GLU H 8.711 . 8.34 0.61 5.4306e-01 10311 1 1 1 1 46 GLU HA 1.716 A 4.26 0.43 3.2931e-09 10311 1 1 1 1 46 GLU HB2 0.664 S 2.04 0.22 3.9868e-10 10311 1 1 1 1 46 GLU HB3 0.537 S 2.04 0.23 6.3702e-11 10311 1 1 1 1 46 GLU HG2 1.077 S 2.31 0.21 4.3206e-09 10311 1 1 1 1 46 GLU HG3 1.407 S 2.31 0.21 1.7080e-05 10311 1 1 1 1 46 GLU N 115.154 . 120.68 3.68 1.3319e-01 10311 1 1 1 1 48 GLU C 175.995 . 176.93 2.11 6.5767e-01 10311 1 1 1 1 48 GLU CA 56.825 . 57.42 2.19 7.8586e-01 10311 1 1 1 1 48 GLU CB 26.022 . 30.07 1.84 2.7807e-02 10311 1 1 1 1 48 GLU CG 35.915 . 36.01 1.51 9.4984e-01 10311 1 1 1 1 48 GLU H 7.657 . 8.34 0.61 2.6285e-01 10311 1 1 1 1 48 GLU HA 2.928 . 4.26 0.43 1.9505e-03 10311 1 1 1 1 48 GLU HB2 1.609 . 2.04 0.22 5.0102e-02 10311 1 1 1 1 48 GLU HG2 1.606 S 2.31 0.21 8.0120e-04 10311 1 1 1 1 48 GLU HG3 0.926 A 2.31 0.21 4.3842e-11 10311 1 1 1 1 48 GLU N 113.539 . 120.68 3.68 5.2320e-02 10311 1 1 1 1 73 ARG C 176.138 . 176.49 2.16 8.7055e-01 10311 1 1 1 1 73 ARG CA 56.280 . 56.95 2.41 7.8101e-01 10311 1 1 1 1 73 ARG CB 30.338 . 30.66 1.77 8.5564e-01 10311 1 1 1 1 73 ARG CG 27.351 . 27.31 1.65 9.8018e-01 10311 1 1 1 1 73 ARG CD 41.230 . 43.1 1.1 8.9131e-02 10311 1 1 1 1 73 ARG H 6.969 . 8.24 0.6 3.4147e-02 10311 1 1 1 1 73 ARG HA 3.852 . 4.27 0.44 3.4211e-01 10311 1 1 1 1 73 ARG HB2 1.027 . 1.79 0.28 6.4301e-03 10311 1 1 1 1 73 ARG HB3 1.027 . 1.78 0.28 7.1605e-03 10311 1 1 1 1 73 ARG HG2 0.828 . 1.58 0.27 5.3497e-03 10311 1 1 1 1 73 ARG HG3 0.708 . 1.58 0.27 1.2395e-03 10311 1 1 1 1 73 ARG HD2 0.871 A 3.13 0.23 9.0764e-23 10311 1 1 1 1 73 ARG HD3 1.217 A 3.13 0.22 3.4544e-18 10311 1 1 1 1 73 ARG HE 5.797 . 7.32 0.52 3.4022e-03 10311 1 1 1 1 73 ARG N 123.787 . 120.61 3.9 4.1529e-01 10311 1 1 1 1 73 ARG NE 82.786 . 89.8 12.83 5.8459e-01 10311 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 13 LYS CYS 0.63 10311 1 1 1 1 13 LYS LYS 0.33 10311 1 1 1 1 13 LYS ARG 0.02 10311 1 1 1 1 17 LEU CYS 0.53 10311 1 1 1 1 17 LEU GLY 0.18 10311 1 1 1 1 17 LEU LEU 0.13 10311 1 1 1 1 17 LEU ALA 0.13 10311 1 1 1 1 46 GLU CYS 0.42 10311 1 1 1 1 46 GLU GLN 0.16 10311 1 1 1 1 46 GLU GLU 0.15 10311 1 1 1 1 46 GLU LYS 0.14 10311 1 1 1 1 46 GLU ILE 0.05 10311 1 1 1 1 46 GLU ARG 0.03 10311 1 1 1 1 46 GLU MET 0.01 10311 1 1 1 1 48 GLU CYS 0.53 10311 1 1 1 1 48 GLU LYS 0.18 10311 1 1 1 1 48 GLU GLU 0.09 10311 1 1 1 1 48 GLU ILE 0.09 10311 1 1 1 1 48 GLU GLN 0.05 10311 1 1 1 1 48 GLU MET 0.02 10311 1 1 1 1 48 GLU ARG 0.01 10311 1 1 1 1 73 ARG CYS 0.41 10311 1 1 1 1 73 ARG ARG 0.29 10311 1 1 1 1 73 ARG LYS 0.27 10311 1 1 1 1 73 ARG LEU 0.01 10311 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10311 _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 10311 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 10311 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 10311 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10311 _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_