data_AVS_bmrb_pdb_report_17382 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17382 _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 20 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HG3" 0.9995 17382 1 1 1 1 44 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17382 1 1 1 1 49 ARG Anomalous Consistent Suspicious Suspicious Anomalous Consistent "HA > HD2" 0.9912 17382 1 1 1 1 71 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 17382 1 1 1 1 76 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17382 1 1 1 1 113 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17382 1 1 1 1 146 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17382 1 1 1 1 155 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17382 1 1 1 1 177 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17382 1 1 1 1 181 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17382 1 1 1 1 187 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17382 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 20 GLN C 175.202 . 176.39 1.96 5.4443e-01 17382 1 1 1 1 20 GLN CA 54.320 . 56.62 2.19 2.9361e-01 17382 1 1 1 1 20 GLN CB 31.413 . 29.1 1.97 2.4035e-01 17382 1 1 1 1 20 GLN CG 33.631 . 33.72 1.1 9.3551e-01 17382 1 1 1 1 20 GLN H 7.729 . 8.22 0.62 4.2840e-01 17382 1 1 1 1 20 GLN HA 1.899 A 4.28 0.44 6.2547e-08 17382 1 1 1 1 20 GLN HB2 1.447 . 2.05 0.28 3.1274e-02 17382 1 1 1 1 20 GLN HB3 1.778 . 2.04 0.29 3.6629e-01 17382 1 1 1 1 20 GLN HG2 1.588 . 2.32 0.29 1.1598e-02 17382 1 1 1 1 20 GLN HG3 2.120 . 2.32 0.29 4.9041e-01 17382 1 1 1 1 20 GLN HE21 7.406 . 7.17 0.46 6.0792e-01 17382 1 1 1 1 20 GLN HE22 6.712 . 7.07 0.49 4.6502e-01 17382 1 1 1 1 20 GLN N 117.950 . 119.92 4.01 6.2323e-01 17382 1 1 1 1 20 GLN NE2 113.533 . 111.81 2.2 4.3352e-01 17382 1 1 1 1 44 THR C 177.465 . 174.6 1.8 1.1146e-01 17382 1 1 1 1 44 THR CA 69.533 A 62.15 2.72 6.6408e-03 17382 1 1 1 1 44 THR CB 69.429 . 69.64 1.7 9.0122e-01 17382 1 1 1 1 44 THR CG2 21.682 . 21.44 1.39 8.6179e-01 17382 1 1 1 1 44 THR H 8.621 . 8.27 0.62 5.7131e-01 17382 1 1 1 1 44 THR HA 3.134 . 4.48 0.5 7.1025e-03 17382 1 1 1 1 44 THR HB 3.860 . 4.17 0.37 4.0212e-01 17382 1 1 1 1 44 THR HG1 4.761 . 4.4 1.92 8.5086e-01 17382 1 1 1 1 44 THR HG21 0.922 . 1.16 0.28 3.9533e-01 17382 1 1 1 1 44 THR HG22 0.922 . 1.16 0.28 3.9533e-01 17382 1 1 1 1 44 THR HG23 0.922 . 1.16 0.28 3.9533e-01 17382 1 1 1 1 44 THR N 115.867 . 115.7 5.05 9.7362e-01 17382 1 1 1 1 49 ARG C 175.167 . 176.49 2.16 5.4021e-01 17382 1 1 1 1 49 ARG CA 55.329 . 56.95 2.41 5.0119e-01 17382 1 1 1 1 49 ARG CB 30.747 . 30.66 1.77 9.6080e-01 17382 1 1 1 1 49 ARG CG 28.162 . 27.31 1.65 6.0560e-01 17382 1 1 1 1 49 ARG CD 45.749 A 43.1 1.1 1.6032e-02 17382 1 1 1 1 49 ARG H 7.569 . 8.24 0.6 2.6342e-01 17382 1 1 1 1 49 ARG HA 2.639 S 4.27 0.44 2.0988e-04 17382 1 1 1 1 49 ARG HB2 1.045 . 1.79 0.28 7.7975e-03 17382 1 1 1 1 49 ARG HB3 1.150 . 1.78 0.28 2.4449e-02 17382 1 1 1 1 49 ARG HG2 0.749 . 1.58 0.27 2.0855e-03 17382 1 1 1 1 49 ARG HG3 1.316 . 1.58 0.27 3.2818e-01 17382 1 1 1 1 49 ARG HD2 2.886 . 3.13 0.23 2.8875e-01 17382 1 1 1 1 49 ARG HD3 3.029 . 3.13 0.22 6.4617e-01 17382 1 1 1 1 49 ARG N 114.582 . 120.61 3.9 1.2219e-01 17382 1 1 1 1 71 PRO C 177.081 . 176.7 1.69 8.2163e-01 17382 1 1 1 1 71 PRO CA 64.418 . 63.3 1.64 4.9542e-01 17382 1 1 1 1 71 PRO CB 33.221 . 31.81 1.54 3.5954e-01 17382 1 1 1 1 71 PRO CG 27.211 . 27.14 1.18 9.5202e-01 17382 1 1 1 1 71 PRO CD 51.128 . 50.28 1.04 4.1485e-01 17382 1 1 1 1 71 PRO HA 4.605 . 4.41 0.36 5.8805e-01 17382 1 1 1 1 71 PRO HB2 1.947 . 2.05 0.39 7.9170e-01 17382 1 1 1 1 71 PRO HB3 1.947 . 2.05 0.39 7.9170e-01 17382 1 1 1 1 71 PRO HG2 0.800 . 1.93 0.36 1.6959e-03 17382 1 1 1 1 71 PRO HG3 1.371 . 1.92 0.37 1.3787e-01 17382 1 1 1 1 71 PRO HD2 3.188 . 3.64 0.36 2.0928e-01 17382 1 1 1 1 71 PRO HD3 5.412 A 3.63 0.4 8.3893e-06 17382 1 1 1 1 76 ARG C 178.600 . 176.49 2.16 3.2864e-01 17382 1 1 1 1 76 ARG CA 59.799 . 56.95 2.41 2.3714e-01 17382 1 1 1 1 76 ARG CB 31.669 . 30.66 1.77 5.6864e-01 17382 1 1 1 1 76 ARG CG 28.219 . 27.31 1.65 5.8170e-01 17382 1 1 1 1 76 ARG CD 45.748 A 43.1 1.1 1.6072e-02 17382 1 1 1 1 76 ARG H 8.948 . 8.24 0.6 2.3800e-01 17382 1 1 1 1 76 ARG HA 3.832 . 4.27 0.44 3.1952e-01 17382 1 1 1 1 76 ARG HB2 1.372 . 1.79 0.28 1.3547e-01 17382 1 1 1 1 76 ARG HB3 1.759 . 1.78 0.28 9.4021e-01 17382 1 1 1 1 76 ARG HG2 1.803 . 1.58 0.27 4.0885e-01 17382 1 1 1 1 76 ARG HG3 1.803 . 1.58 0.27 4.0885e-01 17382 1 1 1 1 76 ARG HD2 2.961 . 3.13 0.23 4.6247e-01 17382 1 1 1 1 76 ARG HD3 3.101 . 3.13 0.22 8.9513e-01 17382 1 1 1 1 76 ARG N 121.308 . 120.61 3.9 8.5796e-01 17382 1 1 1 1 113 LYS C 178.539 . 176.46 2.05 3.1051e-01 17382 1 1 1 1 113 LYS CA 59.878 . 56.84 2.25 1.7694e-01 17382 1 1 1 1 113 LYS CB 32.880 . 32.83 1.88 9.7878e-01 17382 1 1 1 1 113 LYS CG 25.859 . 24.91 1.31 4.6880e-01 17382 1 1 1 1 113 LYS CD 29.809 . 28.78 1.39 4.5913e-01 17382 1 1 1 1 113 LYS CE 42.307 . 41.78 0.98 5.9075e-01 17382 1 1 1 1 113 LYS H 9.094 . 8.22 0.64 1.7206e-01 17382 1 1 1 1 113 LYS HA 3.520 . 4.28 0.45 9.1241e-02 17382 1 1 1 1 113 LYS HB2 0.085 S 1.79 0.25 9.1041e-12 17382 1 1 1 1 113 LYS HB3 1.194 . 1.78 0.26 2.4206e-02 17382 1 1 1 1 113 LYS HG2 0.312 S 1.38 0.27 7.6357e-05 17382 1 1 1 1 113 LYS HG3 0.794 . 1.37 0.29 4.7010e-02 17382 1 1 1 1 113 LYS HD2 0.315 A 1.61 0.25 2.2189e-07 17382 1 1 1 1 113 LYS HD3 0.772 S 1.61 0.25 8.0230e-04 17382 1 1 1 1 113 LYS HE2 1.974 S 2.93 0.2 1.7530e-06 17382 1 1 1 1 113 LYS HE3 2.034 S 2.93 0.2 7.4643e-06 17382 1 1 1 1 113 LYS N 130.937 . 121.16 4.11 1.7368e-02 17382 1 1 1 1 146 ARG C 179.927 . 176.49 2.16 1.1156e-01 17382 1 1 1 1 146 ARG CA 57.556 . 56.95 2.41 8.0146e-01 17382 1 1 1 1 146 ARG CB 31.223 . 30.66 1.77 7.5042e-01 17382 1 1 1 1 146 ARG CG 27.421 . 27.31 1.65 9.4636e-01 17382 1 1 1 1 146 ARG CD 43.700 . 43.1 1.1 5.8544e-01 17382 1 1 1 1 146 ARG H 7.172 . 8.24 0.6 7.5076e-02 17382 1 1 1 1 146 ARG HA 3.688 . 4.27 0.44 1.8593e-01 17382 1 1 1 1 146 ARG HB2 -0.857 A 1.79 0.28 3.2746e-21 17382 1 1 1 1 146 ARG HB3 0.533 S 1.78 0.28 8.4454e-06 17382 1 1 1 1 146 ARG HG2 0.728 . 1.58 0.27 1.6019e-03 17382 1 1 1 1 146 ARG HG3 0.877 . 1.58 0.27 9.2222e-03 17382 1 1 1 1 146 ARG HD2 1.736 S 3.13 0.23 1.3539e-09 17382 1 1 1 1 146 ARG HD3 2.129 S 3.13 0.22 5.3646e-06 17382 1 1 1 1 146 ARG N 118.290 . 120.61 3.9 5.5193e-01 17382 1 1 1 1 155 ARG C 179.399 . 176.49 2.16 1.7806e-01 17382 1 1 1 1 155 ARG CA 59.652 . 56.95 2.41 2.6222e-01 17382 1 1 1 1 155 ARG CB 28.012 . 30.66 1.77 1.3464e-01 17382 1 1 1 1 155 ARG CG 25.830 . 27.31 1.65 3.6974e-01 17382 1 1 1 1 155 ARG CD 45.953 A 43.1 1.1 9.4967e-03 17382 1 1 1 1 155 ARG H 9.031 . 8.24 0.6 1.8739e-01 17382 1 1 1 1 155 ARG HA 3.671 . 4.27 0.44 1.7340e-01 17382 1 1 1 1 155 ARG HB2 1.087 . 1.79 0.28 1.2049e-02 17382 1 1 1 1 155 ARG HB3 1.185 . 1.78 0.28 3.3587e-02 17382 1 1 1 1 155 ARG HG2 2.284 . 1.58 0.27 9.1231e-03 17382 1 1 1 1 155 ARG HG3 2.284 . 1.58 0.27 9.1231e-03 17382 1 1 1 1 155 ARG HD2 2.719 . 3.13 0.23 7.3945e-02 17382 1 1 1 1 155 ARG HD3 2.978 . 3.13 0.22 4.8962e-01 17382 1 1 1 1 155 ARG N 118.523 . 120.61 3.9 5.9256e-01 17382 1 1 1 1 177 VAL C 174.979 . 175.69 2.03 7.2615e-01 17382 1 1 1 1 177 VAL CA 69.899 A 62.48 3.04 1.4669e-02 17382 1 1 1 1 177 VAL CB 29.373 . 32.66 1.91 8.5261e-02 17382 1 1 1 1 177 VAL CG1 22.729 . 21.38 1.53 3.7794e-01 17382 1 1 1 1 177 VAL CG2 26.421 . 21.31 1.76 3.6845e-03 17382 1 1 1 1 177 VAL H 7.348 . 8.29 0.71 1.8459e-01 17382 1 1 1 1 177 VAL HA 3.003 . 4.16 0.57 4.2374e-02 17382 1 1 1 1 177 VAL HB 1.846 . 1.99 0.33 6.6257e-01 17382 1 1 1 1 177 VAL HG11 0.562 . 0.84 0.27 3.0318e-01 17382 1 1 1 1 177 VAL HG12 0.562 . 0.84 0.27 3.0318e-01 17382 1 1 1 1 177 VAL HG13 0.562 . 0.84 0.27 3.0318e-01 17382 1 1 1 1 177 VAL HG21 0.964 . 0.83 0.29 6.4403e-01 17382 1 1 1 1 177 VAL HG22 0.964 . 0.83 0.29 6.4403e-01 17382 1 1 1 1 177 VAL HG23 0.964 . 0.83 0.29 6.4403e-01 17382 1 1 1 1 177 VAL N 119.733 . 121.02 4.96 7.9527e-01 17382 1 1 1 1 181 TYR C 180.631 A 175.39 1.89 5.5539e-03 17382 1 1 1 1 181 TYR CA 62.749 . 58.02 2.64 7.3247e-02 17382 1 1 1 1 181 TYR CB 37.483 . 39.16 2.23 4.5204e-01 17382 1 1 1 1 181 TYR H 8.066 . 8.37 0.75 6.8523e-01 17382 1 1 1 1 181 TYR HA 4.030 . 4.63 0.56 2.8398e-01 17382 1 1 1 1 181 TYR HB2 2.896 . 2.91 0.37 9.6982e-01 17382 1 1 1 1 181 TYR HB3 3.049 . 2.91 0.37 7.0716e-01 17382 1 1 1 1 181 TYR HD1 7.074 . 6.87 0.65 7.5364e-01 17382 1 1 1 1 181 TYR HD2 7.130 . 6.86 0.68 6.9132e-01 17382 1 1 1 1 181 TYR N 117.299 . 120.79 4.69 4.5667e-01 17382 1 1 1 1 187 LYS C 181.968 A 176.46 2.05 7.2134e-03 17382 1 1 1 1 187 LYS CA 58.371 . 56.84 2.25 4.9622e-01 17382 1 1 1 1 187 LYS CB 34.790 . 32.83 1.88 2.9716e-01 17382 1 1 1 1 187 LYS CG 26.158 . 24.91 1.31 3.4076e-01 17382 1 1 1 1 187 LYS CD 30.013 . 28.78 1.39 3.7505e-01 17382 1 1 1 1 187 LYS CE 43.191 . 41.78 0.98 1.4992e-01 17382 1 1 1 1 187 LYS H 7.675 . 8.22 0.64 3.9446e-01 17382 1 1 1 1 187 LYS HA 4.187 . 4.28 0.45 8.3627e-01 17382 1 1 1 1 187 LYS HB2 1.615 . 1.79 0.25 4.8393e-01 17382 1 1 1 1 187 LYS HB3 1.843 . 1.78 0.26 8.0854e-01 17382 1 1 1 1 187 LYS HG2 1.365 . 1.38 0.27 9.5570e-01 17382 1 1 1 1 187 LYS HG3 1.365 . 1.37 0.29 9.8624e-01 17382 1 1 1 1 187 LYS HD2 1.648 . 1.61 0.25 8.7919e-01 17382 1 1 1 1 187 LYS HD3 1.648 . 1.61 0.25 8.7919e-01 17382 1 1 1 1 187 LYS HE2 2.976 . 2.93 0.2 8.1809e-01 17382 1 1 1 1 187 LYS HE3 2.976 . 2.93 0.2 8.1809e-01 17382 1 1 1 1 187 LYS N 125.801 . 121.16 4.11 2.5881e-01 17382 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 20 GLN MET 0.35 17382 1 1 1 1 20 GLN CYS 0.28 17382 1 1 1 1 20 GLN GLN 0.2 17382 1 1 1 1 20 GLN GLU 0.07 17382 1 1 1 1 20 GLN LYS 0.07 17382 1 1 1 1 44 THR THR 0.99 17382 1 1 1 1 49 ARG GLY 0.46 17382 1 1 1 1 49 ARG CYS 0.43 17382 1 1 1 1 49 ARG ARG 0.09 17382 1 1 1 1 71 PRO PRO 0.8 17382 1 1 1 1 71 PRO CYS 0.19 17382 1 1 1 1 76 ARG GLY 0.47 17382 1 1 1 1 76 ARG CYS 0.45 17382 1 1 1 1 76 ARG ARG 0.06 17382 1 1 1 1 113 LYS CYS 0.37 17382 1 1 1 1 113 LYS LYS 0.32 17382 1 1 1 1 113 LYS ARG 0.27 17382 1 1 1 1 113 LYS GLY 0.01 17382 1 1 1 1 113 LYS MET 0.01 17382 1 1 1 1 146 ARG ARG 0.41 17382 1 1 1 1 146 ARG CYS 0.38 17382 1 1 1 1 146 ARG GLY 0.1 17382 1 1 1 1 146 ARG LYS 0.09 17382 1 1 1 1 155 ARG GLY 0.5 17382 1 1 1 1 155 ARG CYS 0.41 17382 1 1 1 1 155 ARG LEU 0.06 17382 1 1 1 1 155 ARG ARG 0.02 17382 1 1 1 1 177 VAL VAL 0.54 17382 1 1 1 1 177 VAL CYS 0.45 17382 1 1 1 1 181 TYR ILE 0.56 17382 1 1 1 1 181 TYR CYS 0.18 17382 1 1 1 1 181 TYR TYR 0.1 17382 1 1 1 1 181 TYR PHE 0.08 17382 1 1 1 1 181 TYR VAL 0.02 17382 1 1 1 1 181 TYR GLU 0.02 17382 1 1 1 1 187 LYS CYS 0.39 17382 1 1 1 1 187 LYS ARG 0.37 17382 1 1 1 1 187 LYS LYS 0.15 17382 1 1 1 1 187 LYS GLY 0.05 17382 1 1 1 1 187 LYS MET 0.01 17382 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17382 _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 17382 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17382 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17382 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17382 _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_