data_AVS_bmrb_pdb_report_15578 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15578 _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 15578 1 1 1 1 12 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15578 1 1 1 1 16 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15578 1 1 1 1 81 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15578 1 1 1 1 99 TRP Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 15578 1 1 1 1 131 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15578 1 1 1 1 132 MET Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15578 1 1 1 1 134 PRO Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15578 1 1 1 1 178 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15578 1 1 1 1 232 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15578 1 1 1 1 254 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 15578 1 1 1 1 280 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15578 1 1 1 1 288 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15578 1 1 1 1 329 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15578 1 1 1 1 343 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15578 1 1 1 1 346 GLU Anomalous Consistent Consistent Anomalous Consistent 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 15578 1 1 1 1 12 TYR C 169.021 M 175.39 1.89 7.5211e-04 15578 1 1 1 1 12 TYR CA 52.174 . 58.02 2.64 2.6802e-02 15578 1 1 1 1 12 TYR CB 40.428 . 39.16 2.23 5.6962e-01 15578 1 1 1 1 12 TYR H 8.546 . 8.37 0.75 8.1447e-01 15578 1 1 1 1 12 TYR HA 5.741 . 4.63 0.56 4.7264e-02 15578 1 1 1 1 12 TYR HB2 2.861 . 2.91 0.37 8.9464e-01 15578 1 1 1 1 12 TYR HB3 2.230 . 2.91 0.37 6.6086e-02 15578 1 1 1 1 12 TYR N 117.274 . 120.79 4.69 4.5345e-01 15578 1 1 1 1 16 ASN C 167.039 M 175.16 1.76 3.9460e-06 15578 1 1 1 1 16 ASN CA 49.167 . 53.43 1.94 2.7990e-02 15578 1 1 1 1 16 ASN CB 35.780 . 38.66 1.78 1.0567e-01 15578 1 1 1 1 16 ASN CG 175.137 . 176.61 1.33 2.6807e-01 15578 1 1 1 1 16 ASN H 7.718 . 8.37 0.65 3.1582e-01 15578 1 1 1 1 16 ASN HA 4.580 . 4.7 0.39 7.5832e-01 15578 1 1 1 1 16 ASN HB2 2.939 . 2.8 0.34 6.8267e-01 15578 1 1 1 1 16 ASN HB3 2.796 . 2.78 0.34 9.6247e-01 15578 1 1 1 1 16 ASN HD21 7.821 . 7.27 0.52 2.8932e-01 15578 1 1 1 1 16 ASN HD22 6.887 . 7.2 0.52 5.4723e-01 15578 1 1 1 1 16 ASN N 113.007 . 119.13 4.42 1.6596e-01 15578 1 1 1 1 16 ASN ND2 114.847 . 112.83 2.6 4.3789e-01 15578 1 1 1 1 81 PHE C 172.848 . 175.49 2.13 2.1484e-01 15578 1 1 1 1 81 PHE CA 53.974 . 58.25 2.73 1.1728e-01 15578 1 1 1 1 81 PHE CB 38.590 . 39.95 2.04 5.0499e-01 15578 1 1 1 1 81 PHE H 11.910 M 8.42 0.74 2.4027e-06 15578 1 1 1 1 81 PHE N 131.380 . 120.69 4.18 1.0545e-02 15578 1 1 1 1 99 TRP C 172.106 . 176.1 1.89 3.4581e-02 15578 1 1 1 1 99 TRP CA 50.853 . 57.71 2.65 9.6662e-03 15578 1 1 1 1 99 TRP CB 23.024 M 30.16 2.19 1.1202e-03 15578 1 1 1 1 99 TRP H 7.319 . 8.35 0.84 2.1968e-01 15578 1 1 1 1 99 TRP HA 4.309 . 4.74 0.55 4.3325e-01 15578 1 1 1 1 99 TRP HB2 2.477 . 3.22 0.36 3.9028e-02 15578 1 1 1 1 99 TRP HB3 1.777 S 3.18 0.36 9.7302e-05 15578 1 1 1 1 99 TRP HE1 10.109 . 10.13 0.53 9.6839e-01 15578 1 1 1 1 99 TRP HE3 7.123 . 7.17 1.03 9.6360e-01 15578 1 1 1 1 99 TRP N 116.741 . 121.87 4.58 2.6277e-01 15578 1 1 1 1 99 TRP NE1 126.897 . 129.48 2.56 3.1298e-01 15578 1 1 1 1 131 VAL C 176.244 . 175.69 2.03 7.8493e-01 15578 1 1 1 1 131 VAL CA 61.992 . 62.48 3.04 8.7247e-01 15578 1 1 1 1 131 VAL CB 28.285 . 32.66 1.91 2.1988e-02 15578 1 1 1 1 131 VAL CG1 20.531 . 21.38 1.53 5.7896e-01 15578 1 1 1 1 131 VAL CG2 17.863 . 21.31 1.76 5.0169e-02 15578 1 1 1 1 131 VAL H 11.387 M 8.29 0.71 1.2890e-05 15578 1 1 1 1 131 VAL HA 4.291 . 4.16 0.57 8.1823e-01 15578 1 1 1 1 131 VAL HB 2.381 . 1.99 0.33 2.3608e-01 15578 1 1 1 1 131 VAL HG1 1.121 . 0.84 0.27 2.9800e-01 15578 1 1 1 1 131 VAL HG2 0.934 . 0.83 0.29 7.1988e-01 15578 1 1 1 1 131 VAL N 130.727 . 121.02 4.96 5.0341e-02 15578 1 1 1 1 132 MET C 174.389 . 176.3 2.13 3.6962e-01 15578 1 1 1 1 132 MET CA 50.715 . 56.16 2.34 1.9969e-02 15578 1 1 1 1 132 MET CB 24.407 M 32.9 2.23 1.3980e-04 15578 1 1 1 1 132 MET H 7.541 . 8.26 0.6 2.3079e-01 15578 1 1 1 1 132 MET HA 4.497 . 4.39 0.46 8.1607e-01 15578 1 1 1 1 132 MET HB2 2.565 . 2.03 0.38 1.5916e-01 15578 1 1 1 1 132 MET HB3 1.692 . 2.01 0.36 3.7706e-01 15578 1 1 1 1 132 MET HE 0.364 . 1.86 0.47 1.4577e-03 15578 1 1 1 1 132 MET N 115.300 . 120.1 3.88 2.1604e-01 15578 1 1 1 1 134 PRO C 171.414 . 176.7 1.69 1.7611e-03 15578 1 1 1 1 134 PRO CA 60.989 . 63.3 1.64 1.5879e-01 15578 1 1 1 1 134 PRO CB 24.689 M 31.81 1.54 3.7636e-06 15578 1 1 1 1 134 PRO HA 3.745 . 4.41 0.36 6.4715e-02 15578 1 1 1 1 134 PRO HB2 1.924 . 2.05 0.39 7.4664e-01 15578 1 1 1 1 134 PRO N 139.453 . 127.4 10.05 2.3041e-01 15578 1 1 1 1 178 CYS C 173.257 . 174.78 1.99 4.4408e-01 15578 1 1 1 1 178 CYS CA 49.101 M 57.43 3.41 1.4585e-02 15578 1 1 1 1 178 CYS CB 33.981 . 34.15 6.77 9.8008e-01 15578 1 1 1 1 178 CYS H 7.661 . 8.42 0.66 2.5014e-01 15578 1 1 1 1 178 CYS HA 5.058 . 4.73 0.57 5.6499e-01 15578 1 1 1 1 178 CYS HB2 3.197 . 2.95 0.43 5.6568e-01 15578 1 1 1 1 178 CYS HB3 2.453 . 2.98 0.45 2.4155e-01 15578 1 1 1 1 178 CYS N 108.551 . 119.95 4.79 1.7324e-02 15578 1 1 1 1 232 TYR C 168.464 M 175.39 1.89 2.4777e-04 15578 1 1 1 1 232 TYR CA 54.013 . 58.02 2.64 1.2906e-01 15578 1 1 1 1 232 TYR CB 37.027 . 39.16 2.23 3.3882e-01 15578 1 1 1 1 232 TYR H 9.259 . 8.37 0.75 2.3589e-01 15578 1 1 1 1 232 TYR HA 5.114 . 4.63 0.56 3.8743e-01 15578 1 1 1 1 232 TYR HB2 2.597 . 2.91 0.37 3.9758e-01 15578 1 1 1 1 232 TYR N 119.420 . 120.79 4.69 7.7020e-01 15578 1 1 1 1 254 LEU C 173.476 . 176.97 2.09 9.4570e-02 15578 1 1 1 1 254 LEU CA 54.594 . 55.65 2.21 6.3277e-01 15578 1 1 1 1 254 LEU CB 37.635 . 42.37 1.86 1.0906e-02 15578 1 1 1 1 254 LEU CG 25.088 . 26.77 1.25 1.7843e-01 15578 1 1 1 1 254 LEU CD1 21.815 . 24.73 1.71 8.8254e-02 15578 1 1 1 1 254 LEU CD2 20.276 . 24.1 1.78 3.1689e-02 15578 1 1 1 1 254 LEU H 9.196 . 8.22 0.65 1.3322e-01 15578 1 1 1 1 254 LEU HA 3.437 . 4.32 0.47 6.0282e-02 15578 1 1 1 1 254 LEU HB2 1.998 . 1.63 0.34 2.7910e-01 15578 1 1 1 1 254 LEU HB3 1.737 . 1.57 0.36 6.4273e-01 15578 1 1 1 1 254 LEU HG 1.511 . 1.54 0.33 9.2997e-01 15578 1 1 1 1 254 LEU HD1 0.786 . 0.77 0.27 9.5275e-01 15578 1 1 1 1 254 LEU HD2 0.760 . 0.76 0.28 1.0000e+00 15578 1 1 1 1 254 LEU N 108.343 M 121.98 4.07 8.0633e-04 15578 1 1 1 1 280 VAL C 167.743 M 175.69 2.03 9.0487e-05 15578 1 1 1 1 280 VAL CA 58.416 . 62.48 3.04 1.8127e-01 15578 1 1 1 1 280 VAL CB 30.657 . 32.66 1.91 2.9432e-01 15578 1 1 1 1 280 VAL CG1 20.637 . 21.38 1.53 6.2724e-01 15578 1 1 1 1 280 VAL CG2 15.252 S 21.31 1.76 5.7733e-04 15578 1 1 1 1 280 VAL H 7.990 . 8.29 0.71 6.7263e-01 15578 1 1 1 1 280 VAL HA 4.534 . 4.16 0.57 5.1173e-01 15578 1 1 1 1 280 VAL HB 2.247 . 1.99 0.33 4.3610e-01 15578 1 1 1 1 280 VAL HG1 1.030 . 0.84 0.27 4.8162e-01 15578 1 1 1 1 280 VAL HG2 0.369 . 0.83 0.29 1.1191e-01 15578 1 1 1 1 280 VAL N 113.074 . 121.02 4.96 1.0915e-01 15578 1 1 1 1 288 THR C 169.889 . 174.6 1.8 8.8649e-03 15578 1 1 1 1 288 THR CA 58.345 . 62.15 2.72 1.6184e-01 15578 1 1 1 1 288 THR CB 66.011 . 69.64 1.7 3.2785e-02 15578 1 1 1 1 288 THR CG2 18.541 . 21.44 1.39 3.7014e-02 15578 1 1 1 1 288 THR H 9.045 . 8.27 0.62 2.1130e-01 15578 1 1 1 1 288 THR HA 4.689 . 4.48 0.5 6.7595e-01 15578 1 1 1 1 288 THR HB 3.222 . 4.17 0.37 1.0402e-02 15578 1 1 1 1 288 THR HG2 -1.186 M 1.16 0.28 5.3574e-17 15578 1 1 1 1 288 THR N 121.676 . 115.7 5.05 2.3666e-01 15578 1 1 1 1 329 PHE C 168.025 M 175.49 2.13 4.5713e-04 15578 1 1 1 1 329 PHE CA 53.790 . 58.25 2.73 1.0232e-01 15578 1 1 1 1 329 PHE CB 38.903 . 39.95 2.04 6.0779e-01 15578 1 1 1 1 329 PHE H 7.925 . 8.42 0.74 5.0355e-01 15578 1 1 1 1 329 PHE HA 5.157 . 4.62 0.58 3.5452e-01 15578 1 1 1 1 329 PHE HB2 3.468 . 2.99 0.37 1.9639e-01 15578 1 1 1 1 329 PHE N 119.249 . 120.69 4.18 7.3029e-01 15578 1 1 1 1 343 ASN C 168.587 M 175.16 1.76 1.8797e-04 15578 1 1 1 1 343 ASN CA 50.007 . 53.43 1.94 7.7659e-02 15578 1 1 1 1 343 ASN CB 38.769 . 38.66 1.78 9.5117e-01 15578 1 1 1 1 343 ASN H 8.009 . 8.37 0.65 5.7863e-01 15578 1 1 1 1 343 ASN HA 4.828 . 4.7 0.39 7.4276e-01 15578 1 1 1 1 343 ASN HB2 2.808 . 2.8 0.34 9.8123e-01 15578 1 1 1 1 343 ASN HB3 2.035 . 2.78 0.34 2.8439e-02 15578 1 1 1 1 343 ASN HD21 7.701 . 7.27 0.52 4.0719e-01 15578 1 1 1 1 343 ASN HD22 6.964 . 7.2 0.52 6.4994e-01 15578 1 1 1 1 343 ASN N 120.821 . 119.13 4.42 7.0203e-01 15578 1 1 1 1 343 ASN ND2 114.952 . 112.83 2.6 4.1441e-01 15578 1 1 1 1 346 GLU C 170.802 . 176.93 2.11 3.6812e-03 15578 1 1 1 1 346 GLU CA 53.260 . 57.42 2.19 5.7493e-02 15578 1 1 1 1 346 GLU CB 30.158 . 30.07 1.84 9.6186e-01 15578 1 1 1 1 346 GLU CG 34.503 . 36.01 1.51 3.1827e-01 15578 1 1 1 1 346 GLU H 8.671 . 8.34 0.61 5.8739e-01 15578 1 1 1 1 346 GLU HA 4.001 . 4.26 0.43 5.4696e-01 15578 1 1 1 1 346 GLU HB2 1.563 . 2.04 0.22 3.0145e-02 15578 1 1 1 1 346 GLU HB3 1.334 . 2.04 0.23 2.1437e-03 15578 1 1 1 1 346 GLU HG2 1.465 S 2.31 0.21 5.7264e-05 15578 1 1 1 1 346 GLU HG3 0.811 M 2.31 0.21 9.4633e-13 15578 1 1 1 1 346 GLU N 125.801 . 120.68 3.68 1.6405e-01 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 15578 1 1 1 1 12 TYR ASP 0.33 15578 1 1 1 1 12 TYR ASN 0.3 15578 1 1 1 1 12 TYR CYS 0.12 15578 1 1 1 1 12 TYR LEU 0.1 15578 1 1 1 1 12 TYR PHE 0.05 15578 1 1 1 1 12 TYR TYR 0.04 15578 1 1 1 1 12 TYR LYS 0.02 15578 1 1 1 1 16 ASN CYS 0.55 15578 1 1 1 1 16 ASN ASN 0.36 15578 1 1 1 1 16 ASN GLY 0.07 15578 1 1 1 1 81 PHE ASN 0.36 15578 1 1 1 1 81 PHE CYS 0.18 15578 1 1 1 1 81 PHE ASP 0.16 15578 1 1 1 1 81 PHE TYR 0.11 15578 1 1 1 1 81 PHE PHE 0.08 15578 1 1 1 1 81 PHE LEU 0.03 15578 1 1 1 1 81 PHE GLU 0.02 15578 1 1 1 1 99 TRP LEU 0.4 15578 1 1 1 1 99 TRP ALA 0.22 15578 1 1 1 1 99 TRP CYS 0.2 15578 1 1 1 1 99 TRP MET 0.09 15578 1 1 1 1 99 TRP LYS 0.05 15578 1 1 1 1 131 VAL CYS 0.73 15578 1 1 1 1 131 VAL VAL 0.13 15578 1 1 1 1 131 VAL ILE 0.13 15578 1 1 1 1 132 MET LEU 0.34 15578 1 1 1 1 132 MET PRO 0.26 15578 1 1 1 1 132 MET CYS 0.21 15578 1 1 1 1 132 MET LYS 0.09 15578 1 1 1 1 132 MET ARG 0.03 15578 1 1 1 1 132 MET ALA 0.02 15578 1 1 1 1 134 PRO ILE 0.35 15578 1 1 1 1 134 PRO CYS 0.18 15578 1 1 1 1 134 PRO LYS 0.14 15578 1 1 1 1 134 PRO VAL 0.11 15578 1 1 1 1 134 PRO ARG 0.05 15578 1 1 1 1 134 PRO THR 0.04 15578 1 1 1 1 134 PRO LEU 0.04 15578 1 1 1 1 134 PRO TRP 0.01 15578 1 1 1 1 178 CYS PRO 0.7 15578 1 1 1 1 178 CYS CYS 0.18 15578 1 1 1 1 178 CYS MET 0.03 15578 1 1 1 1 178 CYS GLY 0.02 15578 1 1 1 1 232 TYR ASN 0.31 15578 1 1 1 1 232 TYR CYS 0.27 15578 1 1 1 1 232 TYR GLU 0.11 15578 1 1 1 1 232 TYR TYR 0.09 15578 1 1 1 1 232 TYR MET 0.05 15578 1 1 1 1 232 TYR PHE 0.05 15578 1 1 1 1 232 TYR ASP 0.04 15578 1 1 1 1 232 TYR LYS 0.01 15578 1 1 1 1 254 LEU CYS 0.5 15578 1 1 1 1 254 LEU ALA 0.48 15578 1 1 1 1 280 VAL CYS 0.87 15578 1 1 1 1 280 VAL ILE 0.09 15578 1 1 1 1 280 VAL ALA 0.02 15578 1 1 1 1 288 THR SER 0.75 15578 1 1 1 1 288 THR CYS 0.13 15578 1 1 1 1 288 THR ALA 0.08 15578 1 1 1 1 288 THR THR 0.02 15578 1 1 1 1 329 PHE ASN 0.36 15578 1 1 1 1 329 PHE ASP 0.19 15578 1 1 1 1 329 PHE CYS 0.16 15578 1 1 1 1 329 PHE TYR 0.1 15578 1 1 1 1 329 PHE PHE 0.08 15578 1 1 1 1 329 PHE LEU 0.04 15578 1 1 1 1 329 PHE GLU 0.01 15578 1 1 1 1 343 ASN ASN 0.57 15578 1 1 1 1 343 ASN CYS 0.2 15578 1 1 1 1 343 ASN ASP 0.14 15578 1 1 1 1 343 ASN TYR 0.02 15578 1 1 1 1 343 ASN PHE 0.02 15578 1 1 1 1 343 ASN LEU 0.01 15578 1 1 1 1 346 GLU CYS 0.29 15578 1 1 1 1 346 GLU GLN 0.23 15578 1 1 1 1 346 GLU MET 0.18 15578 1 1 1 1 346 GLU LYS 0.14 15578 1 1 1 1 346 GLU GLU 0.12 15578 1 1 1 1 346 GLU ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15578 _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 15578 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 15578 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15578 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15578 _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_