data_AVS_bmrb_pdb_report_6233 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6233 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6233 1 1 1 1 24 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 31 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 35 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 37 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 38 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 39 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 40 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 41 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 89 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 90 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 93 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 95 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6233 1 1 1 1 111 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6233 1 1 1 1 24 ALA C 184.112 M 177.8 2.18 3.7866e-03 6233 1 1 1 1 24 ALA CA 54.416 . 53.16 2.06 5.4205e-01 6233 1 1 1 1 24 ALA CB 18.461 . 18.9 1.85 8.1243e-01 6233 1 1 1 1 24 ALA H 7.884 . 8.2 0.6 5.9842e-01 6233 1 1 1 1 24 ALA HA 4.153 . 4.26 0.42 7.9891e-01 6233 1 1 1 1 24 ALA HB 1.495 . 1.38 0.25 6.4552e-01 6233 1 1 1 1 24 ALA N 121.424 . 123.23 3.7 6.2547e-01 6233 1 1 1 1 31 GLU C 181.882 M 176.93 2.11 1.8929e-02 6233 1 1 1 1 31 GLU CA 59.315 . 57.42 2.19 3.8688e-01 6233 1 1 1 1 31 GLU CB 29.459 . 30.07 1.84 7.3984e-01 6233 1 1 1 1 31 GLU CG 36.791 . 36.01 1.51 6.0500e-01 6233 1 1 1 1 31 GLU H 8.272 . 8.34 0.61 9.1124e-01 6233 1 1 1 1 31 GLU HA 4.113 . 4.26 0.43 7.3246e-01 6233 1 1 1 1 31 GLU HB2 2.112 . 2.04 0.22 7.4346e-01 6233 1 1 1 1 31 GLU HB3 2.208 . 2.04 0.23 4.6512e-01 6233 1 1 1 1 31 GLU HG2 2.260 . 2.31 0.21 8.1181e-01 6233 1 1 1 1 31 GLU HG3 2.465 . 2.31 0.21 4.6046e-01 6233 1 1 1 1 31 GLU N 120.819 . 120.68 3.68 9.6987e-01 6233 1 1 1 1 35 ARG C 181.589 M 176.49 2.16 1.8243e-02 6233 1 1 1 1 35 ARG CA 59.173 . 56.95 2.41 3.5632e-01 6233 1 1 1 1 35 ARG CB 30.138 . 30.66 1.77 7.6806e-01 6233 1 1 1 1 35 ARG CG 27.422 . 27.31 1.65 9.4588e-01 6233 1 1 1 1 35 ARG CD 43.444 . 43.1 1.1 7.5449e-01 6233 1 1 1 1 35 ARG H 8.131 . 8.24 0.6 8.5584e-01 6233 1 1 1 1 35 ARG HA 4.170 . 4.27 0.44 8.2021e-01 6233 1 1 1 1 35 ARG HB2 1.983 . 1.79 0.28 4.9064e-01 6233 1 1 1 1 35 ARG HB3 2.097 . 1.78 0.28 2.5757e-01 6233 1 1 1 1 35 ARG HG2 1.631 . 1.58 0.27 8.5018e-01 6233 1 1 1 1 35 ARG HG3 1.774 . 1.58 0.27 4.7244e-01 6233 1 1 1 1 35 ARG HD2 3.252 . 3.13 0.23 5.9581e-01 6233 1 1 1 1 35 ARG N 120.223 . 120.61 3.9 9.2096e-01 6233 1 1 1 1 37 GLU C 181.843 M 176.93 2.11 1.9889e-02 6233 1 1 1 1 37 GLU CA 59.253 . 57.42 2.19 4.0260e-01 6233 1 1 1 1 37 GLU CB 29.459 . 30.07 1.84 7.3984e-01 6233 1 1 1 1 37 GLU CG 34.211 . 36.01 1.51 2.3350e-01 6233 1 1 1 1 37 GLU H 8.354 . 8.34 0.61 9.8169e-01 6233 1 1 1 1 37 GLU HA 4.140 . 4.26 0.43 7.8019e-01 6233 1 1 1 1 37 GLU HB2 2.133 . 2.04 0.22 6.7249e-01 6233 1 1 1 1 37 GLU HB3 2.199 . 2.04 0.23 4.8937e-01 6233 1 1 1 1 37 GLU HG2 2.473 . 2.31 0.21 4.3764e-01 6233 1 1 1 1 37 GLU HG3 2.588 . 2.31 0.21 1.8557e-01 6233 1 1 1 1 37 GLU N 121.205 . 120.68 3.68 8.8656e-01 6233 1 1 1 1 38 GLU C 181.827 M 176.93 2.11 2.0295e-02 6233 1 1 1 1 38 GLU CA 59.152 . 57.42 2.19 4.2902e-01 6233 1 1 1 1 38 GLU CB 29.187 . 30.07 1.84 6.3130e-01 6233 1 1 1 1 38 GLU CG 36.655 . 36.01 1.51 6.6927e-01 6233 1 1 1 1 38 GLU H 8.171 . 8.34 0.61 7.8174e-01 6233 1 1 1 1 38 GLU HA 4.148 . 4.26 0.43 7.9450e-01 6233 1 1 1 1 38 GLU HB2 2.128 . 2.04 0.22 6.8916e-01 6233 1 1 1 1 38 GLU HB3 2.223 . 2.04 0.23 4.2623e-01 6233 1 1 1 1 38 GLU HG2 2.301 . 2.31 0.21 9.6582e-01 6233 1 1 1 1 38 GLU HG3 2.495 . 2.31 0.21 3.7834e-01 6233 1 1 1 1 38 GLU N 120.823 . 120.68 3.68 9.6900e-01 6233 1 1 1 1 39 GLU C 181.809 M 176.93 2.11 2.0760e-02 6233 1 1 1 1 39 GLU CA 59.165 . 57.42 2.19 4.2557e-01 6233 1 1 1 1 39 GLU CB 29.187 . 30.07 1.84 6.3130e-01 6233 1 1 1 1 39 GLU CG 36.383 . 36.01 1.51 8.0489e-01 6233 1 1 1 1 39 GLU H 8.272 . 8.34 0.61 9.1124e-01 6233 1 1 1 1 39 GLU HA 4.090 . 4.26 0.43 6.9259e-01 6233 1 1 1 1 39 GLU HB2 2.097 . 2.04 0.22 7.9556e-01 6233 1 1 1 1 39 GLU HB3 2.181 . 2.04 0.23 5.3985e-01 6233 1 1 1 1 39 GLU HG2 2.350 . 2.31 0.21 8.4894e-01 6233 1 1 1 1 39 GLU HG3 2.438 . 2.31 0.21 5.4218e-01 6233 1 1 1 1 39 GLU N 120.199 . 120.68 3.68 8.9601e-01 6233 1 1 1 1 40 ALA C 185.417 M 177.8 2.18 4.7578e-04 6233 1 1 1 1 40 ALA CA 54.870 . 53.16 2.06 4.0648e-01 6233 1 1 1 1 40 ALA CB 18.190 . 18.9 1.85 7.0114e-01 6233 1 1 1 1 40 ALA H 8.078 . 8.2 0.6 8.3887e-01 6233 1 1 1 1 40 ALA HA 4.254 . 4.26 0.42 9.8860e-01 6233 1 1 1 1 40 ALA HB 1.547 . 1.38 0.25 5.0413e-01 6233 1 1 1 1 40 ALA N 122.448 . 123.23 3.7 8.3261e-01 6233 1 1 1 1 41 ARG C 182.077 M 176.49 2.16 9.6935e-03 6233 1 1 1 1 41 ARG CA 59.140 . 56.95 2.41 3.6350e-01 6233 1 1 1 1 41 ARG CB 30.274 . 30.66 1.77 8.2737e-01 6233 1 1 1 1 41 ARG CG 27.694 . 27.31 1.65 8.1597e-01 6233 1 1 1 1 41 ARG CD 43.308 . 43.1 1.1 8.5002e-01 6233 1 1 1 1 41 ARG H 8.058 . 8.24 0.6 7.6164e-01 6233 1 1 1 1 41 ARG HA 4.135 . 4.27 0.44 7.5898e-01 6233 1 1 1 1 41 ARG HB2 1.960 . 1.79 0.28 5.4376e-01 6233 1 1 1 1 41 ARG HB3 2.029 . 1.78 0.28 3.7385e-01 6233 1 1 1 1 41 ARG HG2 1.652 . 1.58 0.27 7.8973e-01 6233 1 1 1 1 41 ARG HG3 1.847 . 1.58 0.27 3.2272e-01 6233 1 1 1 1 41 ARG HD2 3.251 . 3.13 0.23 5.9883e-01 6233 1 1 1 1 41 ARG N 119.779 . 120.61 3.9 8.3127e-01 6233 1 1 1 1 89 GLU C 182.988 M 176.93 2.11 4.0906e-03 6233 1 1 1 1 89 GLU CA 60.029 . 57.42 2.19 2.3353e-01 6233 1 1 1 1 89 GLU CB 29.187 . 30.07 1.84 6.3130e-01 6233 1 1 1 1 89 GLU CG 36.926 . 36.01 1.51 5.4410e-01 6233 1 1 1 1 89 GLU H 8.703 . 8.34 0.61 5.5179e-01 6233 1 1 1 1 89 GLU HA 4.013 . 4.26 0.43 5.6568e-01 6233 1 1 1 1 89 GLU HB2 1.994 . 2.04 0.22 8.3438e-01 6233 1 1 1 1 89 GLU HB3 2.077 . 2.04 0.23 8.7220e-01 6233 1 1 1 1 89 GLU HG2 2.355 . 2.31 0.21 8.3032e-01 6233 1 1 1 1 89 GLU N 117.720 . 120.68 3.68 4.2120e-01 6233 1 1 1 1 90 GLU C 181.951 M 176.93 2.11 1.7330e-02 6233 1 1 1 1 90 GLU CA 58.975 . 57.42 2.19 4.7768e-01 6233 1 1 1 1 90 GLU CB 29.459 . 30.07 1.84 7.3984e-01 6233 1 1 1 1 90 GLU CG 37.470 . 36.01 1.51 3.3360e-01 6233 1 1 1 1 90 GLU H 7.823 . 8.34 0.61 3.9669e-01 6233 1 1 1 1 90 GLU HA 4.081 . 4.26 0.43 6.7721e-01 6233 1 1 1 1 90 GLU HB2 2.010 . 2.04 0.22 8.9153e-01 6233 1 1 1 1 90 GLU HG2 2.309 . 2.31 0.21 9.9620e-01 6233 1 1 1 1 90 GLU HG3 2.383 . 2.31 0.21 7.2813e-01 6233 1 1 1 1 90 GLU N 120.811 . 120.68 3.68 9.7160e-01 6233 1 1 1 1 93 ALA C 184.115 M 177.8 2.18 3.7700e-03 6233 1 1 1 1 93 ALA CA 54.992 . 53.16 2.06 3.7383e-01 6233 1 1 1 1 93 ALA CB 17.782 . 18.9 1.85 5.4563e-01 6233 1 1 1 1 93 ALA H 7.790 . 8.2 0.6 4.9440e-01 6233 1 1 1 1 93 ALA HA 4.183 . 4.26 0.42 8.5454e-01 6233 1 1 1 1 93 ALA HB 1.499 . 1.38 0.25 6.3407e-01 6233 1 1 1 1 93 ALA N 122.855 . 123.23 3.7 9.1927e-01 6233 1 1 1 1 95 ALA C 184.874 M 177.8 2.18 1.1747e-03 6233 1 1 1 1 95 ALA CA 54.779 . 53.16 2.06 4.3191e-01 6233 1 1 1 1 95 ALA CB 18.190 . 18.9 1.85 7.0114e-01 6233 1 1 1 1 95 ALA H 8.125 . 8.2 0.6 9.0052e-01 6233 1 1 1 1 95 ALA HA 4.016 . 4.26 0.42 5.6127e-01 6233 1 1 1 1 95 ALA HB 1.549 . 1.38 0.25 4.9904e-01 6233 1 1 1 1 95 ALA N 121.638 . 123.23 3.7 6.6700e-01 6233 1 1 1 1 111 ALA C 164.477 M 177.8 2.18 9.8719e-10 6233 1 1 1 1 111 ALA CA 53.990 . 53.16 2.06 6.8701e-01 6233 1 1 1 1 111 ALA CB 18.597 . 18.9 1.85 8.6990e-01 6233 1 1 1 1 111 ALA H 7.993 . 8.2 0.6 7.3009e-01 6233 1 1 1 1 111 ALA HA 4.129 . 4.26 0.42 7.5511e-01 6233 1 1 1 1 111 ALA HB 1.381 . 1.38 0.25 9.9681e-01 6233 1 1 1 1 111 ALA N 131.659 . 123.23 3.7 2.2720e-02 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6233 1 1 1 1 24 ALA ALA 0.51 6233 1 1 1 1 24 ALA MET 0.45 6233 1 1 1 1 24 ALA ILE 0.01 6233 1 1 1 1 31 GLU GLU 0.5 6233 1 1 1 1 31 GLU ILE 0.37 6233 1 1 1 1 31 GLU LYS 0.07 6233 1 1 1 1 31 GLU MET 0.02 6233 1 1 1 1 31 GLU GLN 0.01 6233 1 1 1 1 35 ARG ARG 0.72 6233 1 1 1 1 35 ARG GLY 0.14 6233 1 1 1 1 35 ARG LYS 0.11 6233 1 1 1 1 35 ARG LEU 0.01 6233 1 1 1 1 37 GLU GLN 0.3 6233 1 1 1 1 37 GLU LYS 0.27 6233 1 1 1 1 37 GLU GLU 0.24 6233 1 1 1 1 37 GLU MET 0.07 6233 1 1 1 1 37 GLU ILE 0.06 6233 1 1 1 1 37 GLU ARG 0.03 6233 1 1 1 1 38 GLU GLU 0.49 6233 1 1 1 1 38 GLU ILE 0.35 6233 1 1 1 1 38 GLU LYS 0.09 6233 1 1 1 1 38 GLU MET 0.02 6233 1 1 1 1 38 GLU GLN 0.02 6233 1 1 1 1 39 GLU GLU 0.49 6233 1 1 1 1 39 GLU ILE 0.31 6233 1 1 1 1 39 GLU LYS 0.11 6233 1 1 1 1 39 GLU GLN 0.03 6233 1 1 1 1 39 GLU MET 0.02 6233 1 1 1 1 40 ALA MET 0.53 6233 1 1 1 1 40 ALA ALA 0.42 6233 1 1 1 1 40 ALA ILE 0.03 6233 1 1 1 1 41 ARG ARG 0.71 6233 1 1 1 1 41 ARG LYS 0.15 6233 1 1 1 1 41 ARG GLY 0.12 6233 1 1 1 1 89 GLU ILE 0.51 6233 1 1 1 1 89 GLU GLU 0.4 6233 1 1 1 1 89 GLU LYS 0.05 6233 1 1 1 1 89 GLU MET 0.01 6233 1 1 1 1 90 GLU GLU 0.48 6233 1 1 1 1 90 GLU ILE 0.44 6233 1 1 1 1 90 GLU LYS 0.04 6233 1 1 1 1 90 GLU MET 0.02 6233 1 1 1 1 93 ALA MET 0.58 6233 1 1 1 1 93 ALA ALA 0.37 6233 1 1 1 1 93 ALA ILE 0.03 6233 1 1 1 1 95 ALA MET 0.52 6233 1 1 1 1 95 ALA ALA 0.44 6233 1 1 1 1 95 ALA ILE 0.02 6233 1 1 1 1 111 ALA ALA 0.59 6233 1 1 1 1 111 ALA MET 0.38 6233 1 1 1 1 111 ALA ILE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6233 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 6233 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 6233 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6233 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6233 _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_