data_AVS_bmrb_pdb_report_26854 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 26854 _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 10 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 1 21 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 1 48 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 1 51 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 1 60 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 1 64 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 1 67 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 1 100 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 1 113 GLN Anomalous Consistent Suspicious Suspicious Consistent Anomalous "HE22 > HA" 0.9976 26854 1 1 1 1 121 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 1 126 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 26854 1 1 1 2 1 FMN UNSUPPORTED . . . . . . . 26854 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 10 ARG C 176.286 . 176.41 2.03 9.5129e-01 26854 1 1 1 1 10 ARG CA 56.012 . 56.77 2.31 7.4281e-01 26854 1 1 1 1 10 ARG CB 31.053 . 30.7 1.83 8.4704e-01 26854 1 1 1 1 10 ARG CG 27.734 . 27.21 1.2 6.6235e-01 26854 1 1 1 1 10 ARG CD 43.539 . 43.16 0.88 6.6670e-01 26854 1 1 1 1 10 ARG H 7.622 . 8.24 0.61 3.1101e-01 26854 1 1 1 1 10 ARG HA 4.496 . 4.3 0.46 6.7004e-01 26854 1 1 1 1 10 ARG HB2 1.833 . 1.79 0.27 8.7346e-01 26854 1 1 1 1 10 ARG HB3 2.123 . 1.76 0.28 1.9483e-01 26854 1 1 1 1 10 ARG HG2 1.627 . 1.57 0.27 8.3280e-01 26854 1 1 1 1 10 ARG HG3 1.785 . 1.54 0.29 3.9821e-01 26854 1 1 1 1 10 ARG HD3 3.168 . 3.1 0.26 7.9368e-01 26854 1 1 1 1 10 ARG HE 7.009 . 7.4 0.63 5.3484e-01 26854 1 1 1 1 10 ARG N 116.380 . 120.8 3.68 2.2972e-01 26854 1 1 1 1 10 ARG NE 110.510 A 84.63 1.68 1.5205e-53 26854 1 1 1 1 21 ARG C 176.971 . 176.41 2.03 7.8228e-01 26854 1 1 1 1 21 ARG CA 56.858 . 56.77 2.31 9.6961e-01 26854 1 1 1 1 21 ARG CB 29.236 . 30.7 1.83 4.2371e-01 26854 1 1 1 1 21 ARG CG 27.170 . 27.21 1.2 9.7341e-01 26854 1 1 1 1 21 ARG CD 43.050 . 43.16 0.88 9.0052e-01 26854 1 1 1 1 21 ARG H 8.939 . 8.24 0.61 2.5184e-01 26854 1 1 1 1 21 ARG HA 4.220 . 4.3 0.46 8.6193e-01 26854 1 1 1 1 21 ARG HB2 1.941 . 1.79 0.27 5.7598e-01 26854 1 1 1 1 21 ARG HB3 2.084 . 1.76 0.28 2.4721e-01 26854 1 1 1 1 21 ARG HG2 1.596 . 1.57 0.27 9.2329e-01 26854 1 1 1 1 21 ARG HG3 1.722 . 1.54 0.29 5.3028e-01 26854 1 1 1 1 21 ARG HD3 3.200 . 3.1 0.26 7.0052e-01 26854 1 1 1 1 21 ARG HE 7.972 . 7.4 0.63 3.6391e-01 26854 1 1 1 1 21 ARG N 121.357 . 120.8 3.68 8.7969e-01 26854 1 1 1 1 21 ARG NE 113.020 A 84.63 1.68 4.5908e-64 26854 1 1 1 1 48 ARG C 175.380 . 176.41 2.03 6.1188e-01 26854 1 1 1 1 48 ARG CA 54.624 . 56.77 2.31 3.5289e-01 26854 1 1 1 1 48 ARG CB 32.681 . 30.7 1.83 2.7902e-01 26854 1 1 1 1 48 ARG CG 26.907 . 27.21 1.2 8.0065e-01 26854 1 1 1 1 48 ARG CD 44.028 . 43.16 0.88 3.2395e-01 26854 1 1 1 1 48 ARG H 8.000 . 8.24 0.61 6.9399e-01 26854 1 1 1 1 48 ARG HA 4.701 . 4.3 0.46 3.8335e-01 26854 1 1 1 1 48 ARG HB2 1.847 . 1.79 0.27 8.3280e-01 26854 1 1 1 1 48 ARG HB3 1.943 . 1.76 0.28 5.1339e-01 26854 1 1 1 1 48 ARG HG3 1.477 . 1.54 0.29 8.2802e-01 26854 1 1 1 1 48 ARG HD2 2.780 . 3.12 0.24 1.5658e-01 26854 1 1 1 1 48 ARG HD3 3.000 . 3.1 0.26 7.0052e-01 26854 1 1 1 1 48 ARG HE 6.942 . 7.4 0.63 4.6724e-01 26854 1 1 1 1 48 ARG N 119.235 . 120.8 3.68 6.7064e-01 26854 1 1 1 1 48 ARG NE 111.020 A 84.63 1.68 1.3262e-55 26854 1 1 1 1 51 ARG C 176.670 . 176.41 2.03 8.9809e-01 26854 1 1 1 1 51 ARG CA 58.438 . 56.77 2.31 4.7025e-01 26854 1 1 1 1 51 ARG CB 29.692 . 30.7 1.83 5.8176e-01 26854 1 1 1 1 51 ARG CG 25.649 . 27.21 1.2 1.9332e-01 26854 1 1 1 1 51 ARG CD 42.814 . 43.16 0.88 6.9418e-01 26854 1 1 1 1 51 ARG H 8.656 . 8.24 0.61 4.9526e-01 26854 1 1 1 1 51 ARG HA 3.983 . 4.3 0.46 4.9074e-01 26854 1 1 1 1 51 ARG HB2 1.714 . 1.79 0.27 7.7834e-01 26854 1 1 1 1 51 ARG HB3 1.932 . 1.76 0.28 5.3903e-01 26854 1 1 1 1 51 ARG HG2 1.026 . 1.57 0.27 4.3924e-02 26854 1 1 1 1 51 ARG HG3 1.455 . 1.54 0.29 7.6944e-01 26854 1 1 1 1 51 ARG HD2 2.883 . 3.12 0.24 3.2340e-01 26854 1 1 1 1 51 ARG HD3 3.378 . 3.1 0.26 2.8497e-01 26854 1 1 1 1 51 ARG HE 8.923 . 7.4 0.63 1.5629e-02 26854 1 1 1 1 51 ARG N 118.103 . 120.8 3.68 4.6363e-01 26854 1 1 1 1 51 ARG NE 107.516 A 84.63 1.68 2.9384e-42 26854 1 1 1 1 60 ARG C 179.448 . 176.41 2.03 1.3451e-01 26854 1 1 1 1 60 ARG CA 57.626 . 56.77 2.31 7.1096e-01 26854 1 1 1 1 60 ARG CB 28.290 . 30.7 1.83 1.8786e-01 26854 1 1 1 1 60 ARG CG 25.701 . 27.21 1.2 2.0857e-01 26854 1 1 1 1 60 ARG CD 41.843 . 43.16 0.88 1.3450e-01 26854 1 1 1 1 60 ARG H 9.172 . 8.24 0.61 1.2654e-01 26854 1 1 1 1 60 ARG HA 3.853 . 4.3 0.46 3.3118e-01 26854 1 1 1 1 60 ARG HB3 1.972 . 1.76 0.28 4.4896e-01 26854 1 1 1 1 60 ARG HG3 1.908 . 1.54 0.29 2.0445e-01 26854 1 1 1 1 60 ARG HD2 3.075 . 3.12 0.24 8.5127e-01 26854 1 1 1 1 60 ARG HD3 3.251 . 3.1 0.26 5.6140e-01 26854 1 1 1 1 60 ARG HE 7.203 . 7.4 0.63 7.5451e-01 26854 1 1 1 1 60 ARG N 128.367 . 120.8 3.68 3.9758e-02 26854 1 1 1 1 60 ARG NE 109.176 A 84.63 1.68 2.3999e-48 26854 1 1 1 1 64 ARG C 177.530 . 176.41 2.03 5.8114e-01 26854 1 1 1 1 64 ARG CA 58.415 . 56.77 2.31 4.7639e-01 26854 1 1 1 1 64 ARG CB 29.031 . 30.7 1.83 3.6176e-01 26854 1 1 1 1 64 ARG CG 26.988 . 27.21 1.2 8.5323e-01 26854 1 1 1 1 64 ARG CD 42.814 . 43.16 0.88 6.9418e-01 26854 1 1 1 1 64 ARG H 7.818 . 8.24 0.61 4.8906e-01 26854 1 1 1 1 64 ARG HA 4.214 . 4.3 0.46 8.5169e-01 26854 1 1 1 1 64 ARG HB3 1.966 . 1.76 0.28 4.6190e-01 26854 1 1 1 1 64 ARG HG3 1.709 . 1.54 0.29 5.6006e-01 26854 1 1 1 1 64 ARG HD3 3.252 . 3.1 0.26 5.5881e-01 26854 1 1 1 1 64 ARG HE 7.708 . 7.4 0.63 6.2492e-01 26854 1 1 1 1 64 ARG N 119.817 . 120.8 3.68 7.8938e-01 26854 1 1 1 1 64 ARG NE 111.313 A 84.63 1.68 8.3454e-57 26854 1 1 1 1 67 ARG C 177.799 . 176.41 2.03 4.9383e-01 26854 1 1 1 1 67 ARG CA 59.213 . 56.77 2.31 2.9025e-01 26854 1 1 1 1 67 ARG CB 31.054 . 30.7 1.83 8.4661e-01 26854 1 1 1 1 67 ARG CG 26.517 . 27.21 1.2 5.6360e-01 26854 1 1 1 1 67 ARG CD 43.658 . 43.16 0.88 5.7146e-01 26854 1 1 1 1 67 ARG H 7.968 . 8.24 0.61 6.5567e-01 26854 1 1 1 1 67 ARG HA 3.796 . 4.3 0.46 2.7323e-01 26854 1 1 1 1 67 ARG HB2 1.947 . 1.79 0.27 5.6092e-01 26854 1 1 1 1 67 ARG HB3 2.158 . 1.76 0.28 1.5519e-01 26854 1 1 1 1 67 ARG HG3 1.715 . 1.54 0.29 5.4621e-01 26854 1 1 1 1 67 ARG HD2 3.246 . 3.12 0.24 5.9958e-01 26854 1 1 1 1 67 ARG HD3 3.359 . 3.1 0.26 3.1918e-01 26854 1 1 1 1 67 ARG HE 7.730 . 7.4 0.63 6.0041e-01 26854 1 1 1 1 67 ARG N 120.675 . 120.8 3.68 9.7290e-01 26854 1 1 1 1 67 ARG NE 112.180 A 84.63 1.68 1.9502e-60 26854 1 1 1 1 100 ARG C 176.420 . 176.41 2.03 9.9607e-01 26854 1 1 1 1 100 ARG CA 54.697 . 56.77 2.31 3.6950e-01 26854 1 1 1 1 100 ARG CB 33.324 . 30.7 1.83 1.5161e-01 26854 1 1 1 1 100 ARG CG 29.405 . 27.21 1.2 6.7375e-02 26854 1 1 1 1 100 ARG CD 43.028 . 43.16 0.88 8.8076e-01 26854 1 1 1 1 100 ARG H 9.259 . 8.24 0.61 9.4822e-02 26854 1 1 1 1 100 ARG HA 5.132 . 4.3 0.46 7.0498e-02 26854 1 1 1 1 100 ARG HB2 1.484 . 1.79 0.27 2.5707e-01 26854 1 1 1 1 100 ARG HB3 1.597 . 1.76 0.28 5.6047e-01 26854 1 1 1 1 100 ARG HG2 1.120 . 1.57 0.27 9.5581e-02 26854 1 1 1 1 100 ARG HG3 1.338 . 1.54 0.29 4.8608e-01 26854 1 1 1 1 100 ARG HD3 3.071 . 3.1 0.26 9.1119e-01 26854 1 1 1 1 100 ARG HE 7.302 . 7.4 0.63 8.7638e-01 26854 1 1 1 1 100 ARG N 126.640 . 120.8 3.68 1.1252e-01 26854 1 1 1 1 100 ARG NE 110.918 A 84.63 1.68 3.4488e-55 26854 1 1 1 1 113 GLN C 175.855 . 176.31 1.95 8.1550e-01 26854 1 1 1 1 113 GLN CA 56.922 . 56.57 2.14 8.6935e-01 26854 1 1 1 1 113 GLN CB 28.000 . 29.19 1.82 5.1321e-01 26854 1 1 1 1 113 GLN CG 35.642 . 33.76 1.11 8.9981e-02 26854 1 1 1 1 113 GLN H 7.814 . 8.22 0.59 4.9137e-01 26854 1 1 1 1 113 GLN HA 5.449 . 4.27 0.44 7.3722e-03 26854 1 1 1 1 113 GLN HB2 1.790 . 2.05 0.25 2.9834e-01 26854 1 1 1 1 113 GLN HB3 2.581 . 2.02 0.28 4.5116e-02 26854 1 1 1 1 113 GLN HG3 2.824 . 2.29 0.29 6.5566e-02 26854 1 1 1 1 113 GLN HE21 7.755 . 7.24 0.45 2.5244e-01 26854 1 1 1 1 113 GLN HE22 5.116 S 7.02 0.44 1.5097e-05 26854 1 1 1 1 113 GLN N 124.199 . 119.89 3.6 2.3133e-01 26854 1 1 1 1 113 GLN NE2 125.310 A 111.87 1.72 5.5422e-15 26854 1 1 1 1 121 ARG C 175.284 . 176.41 2.03 5.7911e-01 26854 1 1 1 1 121 ARG CA 54.225 . 56.77 2.31 2.7058e-01 26854 1 1 1 1 121 ARG CB 34.094 . 30.7 1.83 6.3647e-02 26854 1 1 1 1 121 ARG CG 26.095 . 27.21 1.2 3.5280e-01 26854 1 1 1 1 121 ARG CD 43.377 . 43.16 0.88 8.0522e-01 26854 1 1 1 1 121 ARG H 8.425 . 8.24 0.61 7.6168e-01 26854 1 1 1 1 121 ARG HA 4.791 . 4.3 0.46 2.8580e-01 26854 1 1 1 1 121 ARG HB2 1.719 . 1.79 0.27 7.9258e-01 26854 1 1 1 1 121 ARG HB3 1.762 . 1.76 0.28 9.9430e-01 26854 1 1 1 1 121 ARG HG2 1.359 . 1.57 0.27 4.3452e-01 26854 1 1 1 1 121 ARG HG3 1.538 . 1.54 0.29 9.9450e-01 26854 1 1 1 1 121 ARG HD3 3.119 . 3.1 0.26 9.4175e-01 26854 1 1 1 1 121 ARG HE 7.138 . 7.4 0.63 6.7750e-01 26854 1 1 1 1 121 ARG N 118.607 . 120.8 3.68 5.5123e-01 26854 1 1 1 1 121 ARG NE 110.938 A 84.63 1.68 2.8603e-55 26854 1 1 1 1 126 ARG C 179.556 . 176.41 2.03 1.2120e-01 26854 1 1 1 1 126 ARG CA 60.040 . 56.77 2.31 1.5690e-01 26854 1 1 1 1 126 ARG CB 30.246 . 30.7 1.83 8.0407e-01 26854 1 1 1 1 126 ARG CG 27.850 . 27.21 1.2 5.9380e-01 26854 1 1 1 1 126 ARG CD 43.453 . 43.16 0.88 7.3917e-01 26854 1 1 1 1 126 ARG H 7.991 . 8.24 0.61 6.8313e-01 26854 1 1 1 1 126 ARG HA 3.877 . 4.3 0.46 3.5780e-01 26854 1 1 1 1 126 ARG HB3 1.869 . 1.76 0.28 6.9706e-01 26854 1 1 1 1 126 ARG HG2 1.526 . 1.57 0.27 8.7055e-01 26854 1 1 1 1 126 ARG HG3 1.760 . 1.54 0.29 4.4808e-01 26854 1 1 1 1 126 ARG HD2 3.181 . 3.12 0.24 7.9937e-01 26854 1 1 1 1 126 ARG HD3 3.281 . 3.1 0.26 4.8633e-01 26854 1 1 1 1 126 ARG HE 7.406 . 7.4 0.63 9.9240e-01 26854 1 1 1 1 126 ARG N 118.621 . 120.8 3.68 5.5377e-01 26854 1 1 1 1 126 ARG NE 109.786 A 84.63 1.68 1.0890e-50 26854 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 10 ARG ARG 0.46 26854 1 1 1 1 10 ARG CYS 0.36 26854 1 1 1 1 10 ARG GLY 0.08 26854 1 1 1 1 10 ARG LYS 0.08 26854 1 1 1 1 21 ARG ARG 0.45 26854 1 1 1 1 21 ARG CYS 0.37 26854 1 1 1 1 21 ARG LYS 0.08 26854 1 1 1 1 21 ARG LEU 0.04 26854 1 1 1 1 21 ARG GLY 0.04 26854 1 1 1 1 48 ARG ARG 0.37 26854 1 1 1 1 48 ARG CYS 0.37 26854 1 1 1 1 48 ARG GLY 0.22 26854 1 1 1 1 48 ARG LYS 0.01 26854 1 1 1 1 51 ARG CYS 0.39 26854 1 1 1 1 51 ARG LYS 0.27 26854 1 1 1 1 51 ARG ARG 0.27 26854 1 1 1 1 51 ARG GLY 0.02 26854 1 1 1 1 51 ARG LEU 0.02 26854 1 1 1 1 60 ARG LYS 0.37 26854 1 1 1 1 60 ARG CYS 0.31 26854 1 1 1 1 60 ARG LEU 0.21 26854 1 1 1 1 60 ARG ARG 0.09 26854 1 1 1 1 64 ARG CYS 0.4 26854 1 1 1 1 64 ARG ARG 0.39 26854 1 1 1 1 64 ARG LYS 0.12 26854 1 1 1 1 64 ARG LEU 0.04 26854 1 1 1 1 64 ARG GLY 0.02 26854 1 1 1 1 67 ARG CYS 0.47 26854 1 1 1 1 67 ARG ARG 0.38 26854 1 1 1 1 67 ARG GLY 0.1 26854 1 1 1 1 67 ARG LYS 0.03 26854 1 1 1 1 100 ARG CYS 0.41 26854 1 1 1 1 100 ARG LYS 0.38 26854 1 1 1 1 100 ARG ARG 0.13 26854 1 1 1 1 100 ARG GLY 0.06 26854 1 1 1 1 113 GLN CYS 0.33 26854 1 1 1 1 113 GLN GLU 0.28 26854 1 1 1 1 113 GLN GLN 0.14 26854 1 1 1 1 113 GLN LYS 0.14 26854 1 1 1 1 113 GLN ILE 0.06 26854 1 1 1 1 113 GLN ARG 0.02 26854 1 1 1 1 121 ARG CYS 0.45 26854 1 1 1 1 121 ARG ARG 0.23 26854 1 1 1 1 121 ARG LYS 0.16 26854 1 1 1 1 121 ARG GLY 0.14 26854 1 1 1 1 126 ARG CYS 0.48 26854 1 1 1 1 126 ARG ARG 0.38 26854 1 1 1 1 126 ARG GLY 0.09 26854 1 1 1 1 126 ARG LYS 0.04 26854 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 26854 _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 26854 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 26854 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 26854 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 26854 _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_