data_AVS_bmrb_pdb_report_6382 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6382 _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 40 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6382 1 1 1 1 52 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6382 1 1 1 1 64 ARG Anomalous Suspicious Consistent Consistent Suspicious Anomalous . . 6382 1 1 1 1 67 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6382 1 1 1 1 71 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6382 1 1 1 1 80 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6382 1 1 1 1 83 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6382 1 1 1 1 119 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6382 1 1 1 1 127 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6382 1 1 1 1 128 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6382 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 40 ARG CA 57.3 . 56.77 2.31 8.1853e-01 6382 1 1 1 1 40 ARG CB 30.3 . 30.7 1.83 8.2698e-01 6382 1 1 1 1 40 ARG CG 27.4 . 27.21 1.2 8.7419e-01 6382 1 1 1 1 40 ARG CD 43.5 . 43.16 0.88 6.9923e-01 6382 1 1 1 1 40 ARG H 8.18 . 8.24 0.61 9.2165e-01 6382 1 1 1 1 40 ARG HA 4.12 . 4.3 0.46 6.9557e-01 6382 1 1 1 1 40 ARG HB2 1.35 . 1.79 0.27 1.0318e-01 6382 1 1 1 1 40 ARG HB3 1.51 . 1.76 0.28 3.7193e-01 6382 1 1 1 1 40 ARG HG2 1.25 . 1.57 0.27 2.3594e-01 6382 1 1 1 1 40 ARG HG3 1.25 . 1.54 0.29 3.1731e-01 6382 1 1 1 1 40 ARG HD2 2.63 . 3.12 0.24 4.1185e-02 6382 1 1 1 1 40 ARG HD3 2.78 . 3.1 0.26 2.1841e-01 6382 1 1 1 1 40 ARG HE 6.78 . 7.4 0.63 3.2505e-01 6382 1 1 1 1 40 ARG N 121.0 . 120.8 3.68 9.5666e-01 6382 1 1 1 1 40 ARG NE 107.5 A 84.63 1.68 3.3476e-42 6382 1 1 1 1 52 ARG CA 59.4 . 56.77 2.31 2.5490e-01 6382 1 1 1 1 52 ARG CB 30.3 . 30.7 1.83 8.2698e-01 6382 1 1 1 1 52 ARG CG 27.4 . 27.21 1.2 8.7419e-01 6382 1 1 1 1 52 ARG CD 43.8 . 43.16 0.88 4.6706e-01 6382 1 1 1 1 52 ARG H 7.97 . 8.24 0.61 6.5804e-01 6382 1 1 1 1 52 ARG HA 3.97 . 4.3 0.46 4.7313e-01 6382 1 1 1 1 52 ARG HB2 1.83 . 1.79 0.27 8.8223e-01 6382 1 1 1 1 52 ARG HB3 1.83 . 1.76 0.28 8.0259e-01 6382 1 1 1 1 52 ARG HG2 1.57 . 1.57 0.27 1.0000e+00 6382 1 1 1 1 52 ARG HG3 1.65 . 1.54 0.29 7.0446e-01 6382 1 1 1 1 52 ARG HD2 3.13 . 3.12 0.24 9.6676e-01 6382 1 1 1 1 52 ARG HD3 3.13 . 3.1 0.26 9.0814e-01 6382 1 1 1 1 52 ARG HE 7.42 . 7.4 0.63 9.7467e-01 6382 1 1 1 1 52 ARG N 120.6 . 120.8 3.68 9.5666e-01 6382 1 1 1 1 52 ARG NE 108.9 A 84.63 1.68 2.6403e-47 6382 1 1 1 1 64 ARG CA 54.9 . 56.77 2.31 4.1821e-01 6382 1 1 1 1 64 ARG CB 26.3 . 30.7 1.83 1.6200e-02 6382 1 1 1 1 64 ARG CG 35.4 S 27.21 1.2 8.7925e-12 6382 1 1 1 1 64 ARG CD 44.8 . 43.16 0.88 6.2373e-02 6382 1 1 1 1 64 ARG H 7.07 . 8.24 0.61 5.5107e-02 6382 1 1 1 1 64 ARG HA 4.58 . 4.3 0.46 5.4273e-01 6382 1 1 1 1 64 ARG HB2 1.30 . 1.79 0.27 6.9553e-02 6382 1 1 1 1 64 ARG HB3 1.42 . 1.76 0.28 2.2464e-01 6382 1 1 1 1 64 ARG HG2 1.29 . 1.57 0.27 2.9972e-01 6382 1 1 1 1 64 ARG HG3 1.58 . 1.54 0.29 8.9030e-01 6382 1 1 1 1 64 ARG HD2 2.97 . 3.12 0.24 5.3197e-01 6382 1 1 1 1 64 ARG HD3 3.01 . 3.1 0.26 7.2923e-01 6382 1 1 1 1 64 ARG HE 7.15 . 7.4 0.63 6.9150e-01 6382 1 1 1 1 64 ARG N 113.8 . 120.8 3.68 5.7149e-02 6382 1 1 1 1 64 ARG NE 107.9 A 84.63 1.68 1.2512e-43 6382 1 1 1 1 67 ARG CA 52.8 . 56.77 2.31 8.5685e-02 6382 1 1 1 1 67 ARG CB 31.9 . 30.7 1.83 5.1199e-01 6382 1 1 1 1 67 ARG CG 27.5 . 27.21 1.2 8.0904e-01 6382 1 1 1 1 67 ARG CD 44.1 . 43.16 0.88 2.8544e-01 6382 1 1 1 1 67 ARG H 8.86 . 8.24 0.61 3.0944e-01 6382 1 1 1 1 67 ARG HA 4.29 . 4.3 0.46 9.8266e-01 6382 1 1 1 1 67 ARG HB2 1.79 . 1.79 0.27 1.0000e+00 6382 1 1 1 1 67 ARG HB3 1.79 . 1.76 0.28 9.1468e-01 6382 1 1 1 1 67 ARG HG2 1.78 . 1.57 0.27 4.3670e-01 6382 1 1 1 1 67 ARG HG3 1.71 . 1.54 0.29 5.5774e-01 6382 1 1 1 1 67 ARG HD2 3.04 . 3.12 0.24 7.3888e-01 6382 1 1 1 1 67 ARG HD3 3.10 . 3.1 0.26 1.0000e+00 6382 1 1 1 1 67 ARG HE 7.03 . 7.4 0.63 5.5700e-01 6382 1 1 1 1 67 ARG N 122.2 . 120.8 3.68 7.0362e-01 6382 1 1 1 1 67 ARG NE 107.9 A 84.63 1.68 1.2512e-43 6382 1 1 1 1 71 ARG CA 56.7 . 56.77 2.31 9.7583e-01 6382 1 1 1 1 71 ARG CB 31.0 . 30.7 1.83 8.6978e-01 6382 1 1 1 1 71 ARG CG 27.9 . 27.21 1.2 5.6529e-01 6382 1 1 1 1 71 ARG CD 43.5 . 43.16 0.88 6.9923e-01 6382 1 1 1 1 71 ARG H 8.69 . 8.24 0.61 4.6069e-01 6382 1 1 1 1 71 ARG HA 4.21 . 4.3 0.46 8.4488e-01 6382 1 1 1 1 71 ARG HB2 1.64 . 1.79 0.27 5.7851e-01 6382 1 1 1 1 71 ARG HB3 1.73 . 1.76 0.28 9.1468e-01 6382 1 1 1 1 71 ARG HG2 1.46 . 1.57 0.27 6.8371e-01 6382 1 1 1 1 71 ARG HG3 1.46 . 1.54 0.29 7.8265e-01 6382 1 1 1 1 71 ARG HD2 3.04 . 3.12 0.24 7.3888e-01 6382 1 1 1 1 71 ARG HD3 3.04 . 3.1 0.26 8.1749e-01 6382 1 1 1 1 71 ARG HE 7.08 . 7.4 0.63 6.1150e-01 6382 1 1 1 1 71 ARG N 121.5 . 120.8 3.68 8.4914e-01 6382 1 1 1 1 71 ARG NE 107.8 A 84.63 1.68 2.8607e-43 6382 1 1 1 1 80 ARG CA 59.3 . 56.77 2.31 2.7341e-01 6382 1 1 1 1 80 ARG CB 30.9 . 30.7 1.83 9.1297e-01 6382 1 1 1 1 80 ARG CG 27.0 . 27.21 1.2 8.6108e-01 6382 1 1 1 1 80 ARG CD 44.1 . 43.16 0.88 2.8544e-01 6382 1 1 1 1 80 ARG H 7.33 . 8.24 0.61 1.3575e-01 6382 1 1 1 1 80 ARG HA 3.78 . 4.3 0.46 2.5829e-01 6382 1 1 1 1 80 ARG HB2 1.52 . 1.79 0.27 3.1731e-01 6382 1 1 1 1 80 ARG HB3 1.62 . 1.76 0.28 6.1707e-01 6382 1 1 1 1 80 ARG HG2 1.52 . 1.57 0.27 8.5308e-01 6382 1 1 1 1 80 ARG HG3 1.52 . 1.54 0.29 9.4502e-01 6382 1 1 1 1 80 ARG HD2 2.89 . 3.12 0.24 3.3789e-01 6382 1 1 1 1 80 ARG HD3 3.02 . 3.1 0.26 7.5832e-01 6382 1 1 1 1 80 ARG HE 7.66 . 7.4 0.63 6.7983e-01 6382 1 1 1 1 80 ARG N 120.3 . 120.8 3.68 8.9192e-01 6382 1 1 1 1 80 ARG NE 109.9 A 84.63 1.68 3.9157e-51 6382 1 1 1 1 83 ARG CA 60.4 . 56.77 2.31 1.1608e-01 6382 1 1 1 1 83 ARG CB 27.4 . 30.7 1.83 7.1345e-02 6382 1 1 1 1 83 ARG CG 30.2 . 27.21 1.2 1.2715e-02 6382 1 1 1 1 83 ARG CD 43.7 . 43.16 0.88 5.3946e-01 6382 1 1 1 1 83 ARG H 7.74 . 8.24 0.61 4.1240e-01 6382 1 1 1 1 83 ARG HA 3.97 . 4.3 0.46 4.7313e-01 6382 1 1 1 1 83 ARG HB2 1.66 . 1.79 0.27 6.3017e-01 6382 1 1 1 1 83 ARG HB3 1.49 . 1.76 0.28 3.3490e-01 6382 1 1 1 1 83 ARG HG2 1.90 . 1.57 0.27 2.2162e-01 6382 1 1 1 1 83 ARG HG3 1.84 . 1.54 0.29 3.0091e-01 6382 1 1 1 1 83 ARG HD2 3.11 . 3.12 0.24 9.6676e-01 6382 1 1 1 1 83 ARG HD3 3.11 . 3.1 0.26 9.6932e-01 6382 1 1 1 1 83 ARG HE 7.15 . 7.4 0.63 6.9150e-01 6382 1 1 1 1 83 ARG N 119.9 . 120.8 3.68 8.0679e-01 6382 1 1 1 1 83 ARG NE 108.4 A 84.63 1.68 1.8995e-45 6382 1 1 1 1 119 ARG CA 62.0 . 56.77 2.31 2.3570e-02 6382 1 1 1 1 119 ARG CB 29.6 . 30.7 1.83 5.4778e-01 6382 1 1 1 1 119 ARG CG 28.0 . 27.21 1.2 5.1032e-01 6382 1 1 1 1 119 ARG CD 42.9 . 43.16 0.88 7.6765e-01 6382 1 1 1 1 119 ARG H 7.94 . 8.24 0.61 6.2286e-01 6382 1 1 1 1 119 ARG HA 3.68 . 4.3 0.46 1.7771e-01 6382 1 1 1 1 119 ARG HB2 1.80 . 1.79 0.27 9.7046e-01 6382 1 1 1 1 119 ARG HB3 1.80 . 1.76 0.28 8.8640e-01 6382 1 1 1 1 119 ARG HG2 1.26 . 1.57 0.27 2.5091e-01 6382 1 1 1 1 119 ARG HG3 1.37 . 1.54 0.29 5.5774e-01 6382 1 1 1 1 119 ARG HD2 2.87 . 3.12 0.24 2.9757e-01 6382 1 1 1 1 119 ARG HD3 2.96 . 3.1 0.26 5.9026e-01 6382 1 1 1 1 119 ARG HE 6.96 . 7.4 0.63 4.8492e-01 6382 1 1 1 1 119 ARG N 119.0 . 120.8 3.68 6.2475e-01 6382 1 1 1 1 119 ARG NE 106.9 A 84.63 1.68 4.1679e-40 6382 1 1 1 1 127 ARG CA 57.9 . 56.77 2.31 6.2472e-01 6382 1 1 1 1 127 ARG CB 30.6 . 30.7 1.83 9.5642e-01 6382 1 1 1 1 127 ARG CG 28.7 . 27.21 1.2 2.1436e-01 6382 1 1 1 1 127 ARG CD 43.9 . 43.16 0.88 4.0040e-01 6382 1 1 1 1 127 ARG H 7.70 . 8.24 0.61 3.7602e-01 6382 1 1 1 1 127 ARG HA 3.75 . 4.3 0.46 2.3183e-01 6382 1 1 1 1 127 ARG HB2 1.71 . 1.79 0.27 7.6700e-01 6382 1 1 1 1 127 ARG HB3 1.86 . 1.76 0.28 7.2098e-01 6382 1 1 1 1 127 ARG HG2 1.59 . 1.57 0.27 9.4095e-01 6382 1 1 1 1 127 ARG HG3 1.89 . 1.54 0.29 2.2747e-01 6382 1 1 1 1 127 ARG HD2 2.96 . 3.12 0.24 5.0499e-01 6382 1 1 1 1 127 ARG HD3 3.06 . 3.1 0.26 8.7773e-01 6382 1 1 1 1 127 ARG HE 7.57 . 7.4 0.63 7.8728e-01 6382 1 1 1 1 127 ARG N 115.6 . 120.8 3.68 1.5764e-01 6382 1 1 1 1 127 ARG NE 108.9 A 84.63 1.68 2.6403e-47 6382 1 1 1 1 128 ARG CA 57.9 . 56.77 2.31 6.2472e-01 6382 1 1 1 1 128 ARG CB 30.9 . 30.7 1.83 9.1297e-01 6382 1 1 1 1 128 ARG CG 27.6 . 27.21 1.2 7.4518e-01 6382 1 1 1 1 128 ARG CD 44.1 . 43.16 0.88 2.8544e-01 6382 1 1 1 1 128 ARG H 7.68 . 8.24 0.61 3.5860e-01 6382 1 1 1 1 128 ARG HA 4.04 . 4.3 0.46 5.7193e-01 6382 1 1 1 1 128 ARG HB2 1.64 . 1.79 0.27 5.7851e-01 6382 1 1 1 1 128 ARG HB3 1.78 . 1.76 0.28 9.4306e-01 6382 1 1 1 1 128 ARG HG2 1.67 . 1.57 0.27 7.1111e-01 6382 1 1 1 1 128 ARG HG3 1.57 . 1.54 0.29 9.1761e-01 6382 1 1 1 1 128 ARG HD2 3.02 . 3.12 0.24 6.7692e-01 6382 1 1 1 1 128 ARG HD3 3.06 . 3.1 0.26 8.7773e-01 6382 1 1 1 1 128 ARG HE 7.16 . 7.4 0.63 7.0324e-01 6382 1 1 1 1 128 ARG N 119.3 . 120.8 3.68 6.8356e-01 6382 1 1 1 1 128 ARG NE 107.7 A 84.63 1.68 6.5177e-43 6382 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 40 ARG ARG 0.45 6382 1 1 1 1 40 ARG CYS 0.41 6382 1 1 1 1 40 ARG GLY 0.07 6382 1 1 1 1 40 ARG LYS 0.04 6382 1 1 1 1 52 ARG CYS 0.46 6382 1 1 1 1 52 ARG ARG 0.39 6382 1 1 1 1 52 ARG GLY 0.12 6382 1 1 1 1 52 ARG LYS 0.01 6382 1 1 1 1 64 ARG GLY 0.56 6382 1 1 1 1 64 ARG CYS 0.43 6382 1 1 1 1 67 ARG GLY 0.36 6382 1 1 1 1 67 ARG ARG 0.35 6382 1 1 1 1 67 ARG CYS 0.26 6382 1 1 1 1 67 ARG LYS 0.01 6382 1 1 1 1 71 ARG ARG 0.43 6382 1 1 1 1 71 ARG CYS 0.38 6382 1 1 1 1 71 ARG LYS 0.09 6382 1 1 1 1 71 ARG GLY 0.07 6382 1 1 1 1 80 ARG CYS 0.47 6382 1 1 1 1 80 ARG ARG 0.34 6382 1 1 1 1 80 ARG GLY 0.17 6382 1 1 1 1 83 ARG CYS 0.74 6382 1 1 1 1 83 ARG GLY 0.21 6382 1 1 1 1 83 ARG LYS 0.02 6382 1 1 1 1 83 ARG ARG 0.01 6382 1 1 1 1 119 ARG CYS 0.61 6382 1 1 1 1 119 ARG ARG 0.25 6382 1 1 1 1 119 ARG GLY 0.08 6382 1 1 1 1 119 ARG LYS 0.03 6382 1 1 1 1 127 ARG CYS 0.47 6382 1 1 1 1 127 ARG ARG 0.32 6382 1 1 1 1 127 ARG GLY 0.14 6382 1 1 1 1 127 ARG LYS 0.05 6382 1 1 1 1 128 ARG CYS 0.44 6382 1 1 1 1 128 ARG ARG 0.38 6382 1 1 1 1 128 ARG GLY 0.16 6382 1 1 1 1 128 ARG LYS 0.01 6382 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6382 _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 6382 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6382 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6382 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6382 _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_