REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1oqx_1_D DATA FIRST_RESID 6 DATA SEQUENCE FNMQcQRRFY EALHDPNLNE EQRNAKIKSI RDDc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.802 175.800 0.004 0.000 0.967 6 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 6 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 7 N N 3.377 122.064 118.700 -0.021 0.000 2.374 7 N HA -0.008 4.732 4.740 0.000 0.000 0.269 7 N C 0.921 176.324 175.510 -0.178 0.000 1.310 7 N CA -0.206 52.784 53.050 -0.099 0.000 0.877 7 N CB 0.477 38.959 38.487 -0.008 0.000 1.096 7 N HN 0.617 nan 8.380 nan 0.000 0.484 8 M N 2.143 121.573 119.600 -0.283 0.000 2.394 8 M HA -0.096 4.385 4.480 0.000 0.000 0.264 8 M C 1.795 178.053 176.300 -0.071 0.000 1.073 8 M CA 1.297 56.448 55.300 -0.247 0.000 1.111 8 M CB -0.611 31.835 32.600 -0.257 0.000 1.401 8 M HN 0.618 nan 8.290 nan 0.000 0.448 9 Q N -0.619 119.154 119.800 -0.044 0.000 2.083 9 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 9 Q C 2.129 178.161 176.000 0.054 0.000 0.969 9 Q CA 1.872 57.679 55.803 0.007 0.000 0.838 9 Q CB -0.429 28.309 28.738 0.000 0.000 0.900 9 Q HN 0.532 nan 8.270 nan 0.000 0.436 10 c N 0.311 118.949 118.600 0.063 0.000 2.435 10 c HA -0.032 4.538 4.570 0.000 0.000 0.279 10 c C 2.483 176.683 174.090 0.183 0.000 1.321 10 c CA 0.750 57.141 56.329 0.103 0.000 1.752 10 c CB -0.838 41.716 42.510 0.074 0.000 1.959 10 c HN 0.563 nan 8.230 nan 0.000 0.500 11 Q N 1.081 120.995 119.800 0.189 0.000 2.167 11 Q HA -0.067 4.274 4.340 0.000 0.000 0.202 11 Q C 2.357 178.522 176.000 0.276 0.000 0.970 11 Q CA 1.536 57.507 55.803 0.280 0.000 0.855 11 Q CB -0.268 28.629 28.738 0.265 0.000 0.911 11 Q HN 0.586 nan 8.270 nan 0.000 0.438 12 R N -0.624 119.982 120.500 0.178 0.000 2.073 12 R HA 0.023 4.363 4.340 0.000 0.000 0.229 12 R C 2.260 178.670 176.300 0.183 0.000 1.120 12 R CA 1.284 57.479 56.100 0.158 0.000 0.967 12 R CB -0.180 30.174 30.300 0.089 0.000 0.862 12 R HN 0.201 nan 8.270 nan 0.000 0.436 13 R N -0.187 120.412 120.500 0.166 0.000 2.115 13 R HA -0.079 4.261 4.340 0.000 0.000 0.226 13 R C 2.071 178.483 176.300 0.187 0.000 1.100 13 R CA 0.945 57.132 56.100 0.145 0.000 0.980 13 R CB -0.311 30.061 30.300 0.120 0.000 0.875 13 R HN 0.182 nan 8.270 nan 0.000 0.445 14 F N 0.854 120.860 119.950 0.093 0.000 2.098 14 F HA -0.191 4.336 4.527 -0.000 0.000 0.294 14 F C 2.242 178.103 175.800 0.102 0.000 1.107 14 F CA 0.877 58.925 58.000 0.081 0.000 1.234 14 F CB -0.839 38.215 39.000 0.090 0.000 1.002 14 F HN -0.110 nan 8.300 nan 0.000 0.472 15 Y N 1.460 121.663 120.300 -0.162 0.000 2.114 15 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 15 Y C 2.606 178.442 175.900 -0.107 0.000 1.165 15 Y CA 2.388 60.369 58.100 -0.198 0.000 1.148 15 Y CB -0.804 37.669 38.460 0.022 0.000 0.972 15 Y HN 0.289 nan 8.280 nan 0.000 0.504 16 E N -0.119 120.122 120.200 0.068 0.000 2.026 16 E HA -0.333 4.017 4.350 0.000 0.000 0.206 16 E C 2.348 178.888 176.600 -0.100 0.000 1.028 16 E CA 1.469 57.879 56.400 0.016 0.000 0.845 16 E CB -0.482 29.261 29.700 0.072 0.000 0.772 16 E HN 0.540 nan 8.360 nan 0.000 0.462 17 A N 0.976 123.743 122.820 -0.087 0.000 1.948 17 A HA -0.221 4.099 4.320 0.000 0.000 0.220 17 A C 2.159 179.606 177.584 -0.228 0.000 1.177 17 A CA 1.546 53.520 52.037 -0.105 0.000 0.636 17 A CB -0.707 18.276 19.000 -0.029 0.000 0.815 17 A HN 0.360 nan 8.150 nan 0.000 0.449 18 L N -1.048 119.916 121.223 -0.431 0.000 2.079 18 L HA -0.156 4.184 4.340 0.000 0.000 0.210 18 L C 1.803 178.242 176.870 -0.718 0.000 1.081 18 L CA 1.988 56.436 54.840 -0.653 0.000 0.752 18 L CB -0.473 40.977 42.059 -1.016 0.000 0.896 18 L HN 0.553 nan 8.230 nan 0.000 0.433 19 H N -1.569 117.276 119.070 -0.375 0.000 2.542 19 H HA 0.198 4.754 4.556 0.000 0.000 0.283 19 H C -0.076 175.141 175.328 -0.184 0.000 1.059 19 H CA -0.305 55.562 56.048 -0.302 0.000 1.162 19 H CB -0.076 29.430 29.762 -0.426 0.000 1.539 19 H HN 0.277 nan 8.280 nan 0.000 0.543 20 D N 3.184 123.529 120.400 -0.092 0.000 2.412 20 D HA -0.017 4.623 4.640 0.000 0.000 0.257 20 D C -1.391 174.884 176.300 -0.042 0.000 1.217 20 D CA -1.333 52.636 54.000 -0.050 0.000 0.897 20 D CB 1.672 42.441 40.800 -0.052 0.000 1.132 20 D HN 0.163 nan 8.370 nan 0.000 0.493 21 P HA 0.032 nan 4.420 nan 0.000 0.245 21 P C 0.463 177.752 177.300 -0.018 0.000 1.206 21 P CA 0.477 63.566 63.100 -0.019 0.000 0.781 21 P CB 0.366 32.060 31.700 -0.011 0.000 0.994 22 N N -0.493 118.197 118.700 -0.018 0.000 2.376 22 N HA 0.062 4.802 4.740 0.000 0.000 0.177 22 N C 0.474 175.975 175.510 -0.016 0.000 1.024 22 N CA 0.051 53.093 53.050 -0.014 0.000 0.893 22 N CB -0.123 38.358 38.487 -0.010 0.000 0.980 22 N HN 0.148 nan 8.380 nan 0.000 0.439 23 L N 1.275 122.484 121.223 -0.022 0.000 2.379 23 L HA 0.325 4.665 4.340 0.000 0.000 0.269 23 L C -0.019 176.836 176.870 -0.025 0.000 1.084 23 L CA -1.149 53.678 54.840 -0.022 0.000 0.802 23 L CB 0.674 42.717 42.059 -0.026 0.000 1.175 23 L HN 0.124 nan 8.230 nan 0.000 0.448 24 N N -0.618 118.070 118.700 -0.020 0.000 2.478 24 N HA 0.105 4.845 4.740 0.000 0.000 0.275 24 N C 0.558 176.055 175.510 -0.021 0.000 1.221 24 N CA -0.752 52.287 53.050 -0.019 0.000 0.979 24 N CB 0.636 39.115 38.487 -0.013 0.000 1.202 24 N HN 0.739 nan 8.380 nan 0.000 0.564 25 E N -0.318 119.870 120.200 -0.020 0.000 2.086 25 E HA -0.412 3.938 4.350 0.000 0.000 0.205 25 E C 1.366 177.958 176.600 -0.013 0.000 1.027 25 E CA 1.926 58.315 56.400 -0.019 0.000 0.830 25 E CB -0.139 29.553 29.700 -0.014 0.000 0.751 25 E HN 0.776 nan 8.360 nan 0.000 0.456 26 E N -0.194 120.001 120.200 -0.009 0.000 2.058 26 E HA -0.299 4.051 4.350 0.000 0.000 0.194 26 E C 2.247 178.845 176.600 -0.003 0.000 0.997 26 E CA 1.776 58.173 56.400 -0.004 0.000 0.801 26 E CB -0.070 29.628 29.700 -0.003 0.000 0.746 26 E HN 0.461 nan 8.360 nan 0.000 0.450 27 Q N 0.109 119.905 119.800 -0.006 0.000 2.046 27 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 27 Q C 2.414 178.412 176.000 -0.005 0.000 0.975 27 Q CA 1.404 57.205 55.803 -0.005 0.000 0.836 27 Q CB -0.278 28.456 28.738 -0.007 0.000 0.896 27 Q HN 0.190 nan 8.270 nan 0.000 0.428 28 R N 0.872 121.363 120.500 -0.015 0.000 2.097 28 R HA -0.211 4.130 4.340 0.000 0.000 0.236 28 R C 1.865 178.166 176.300 0.002 0.000 1.135 28 R CA 1.866 57.954 56.100 -0.021 0.000 0.934 28 R CB -0.150 30.122 30.300 -0.046 0.000 0.846 28 R HN 0.242 nan 8.270 nan 0.000 0.431 29 N N 0.424 119.127 118.700 0.005 0.000 2.021 29 N HA -0.224 4.517 4.740 0.000 0.000 0.198 29 N C 1.659 177.185 175.510 0.027 0.000 1.041 29 N CA 1.943 55.006 53.050 0.021 0.000 0.862 29 N CB -0.719 37.776 38.487 0.013 0.000 1.048 29 N HN 0.396 nan 8.380 nan 0.000 0.427 30 A N 1.161 123.991 122.820 0.017 0.000 1.873 30 A HA -0.212 4.108 4.320 0.000 0.000 0.218 30 A C 2.175 179.774 177.584 0.025 0.000 1.193 30 A CA 1.742 53.790 52.037 0.017 0.000 0.629 30 A CB -0.616 18.391 19.000 0.011 0.000 0.826 30 A HN 0.266 nan 8.150 nan 0.000 0.447 31 K N -0.891 119.524 120.400 0.025 0.000 2.097 31 K HA -0.083 4.237 4.320 0.000 0.000 0.206 31 K C 1.904 178.540 176.600 0.060 0.000 1.049 31 K CA 1.456 57.763 56.287 0.033 0.000 0.933 31 K CB -0.290 32.223 32.500 0.022 0.000 0.717 31 K HN 0.546 nan 8.250 nan 0.000 0.442 32 I N 0.980 121.597 120.570 0.079 0.000 2.202 32 I HA -0.286 3.884 4.170 0.000 0.000 0.242 32 I C 2.541 178.715 176.117 0.096 0.000 1.091 32 I CA 1.158 62.547 61.300 0.148 0.000 1.368 32 I CB -0.136 37.983 38.000 0.199 0.000 1.058 32 I HN 0.133 nan 8.210 nan 0.000 0.410 33 K N 0.537 120.972 120.400 0.058 0.000 2.044 33 K HA -0.225 4.095 4.320 0.000 0.000 0.210 33 K C 2.254 178.868 176.600 0.023 0.000 1.049 33 K CA 2.139 58.443 56.287 0.029 0.000 0.927 33 K CB -0.101 32.411 32.500 0.020 0.000 0.713 33 K HN 0.230 nan 8.250 nan 0.000 0.443 34 S N 1.210 116.928 115.700 0.030 0.000 2.365 34 S HA -0.175 4.295 4.470 0.000 0.000 0.225 34 S C 1.955 176.573 174.600 0.030 0.000 1.039 34 S CA 1.652 59.867 58.200 0.026 0.000 1.033 34 S CB -0.323 62.894 63.200 0.028 0.000 0.887 34 S HN 0.292 nan 8.310 nan 0.000 0.447 35 I N 0.938 121.537 120.570 0.049 0.000 2.264 35 I HA -0.223 3.947 4.170 0.000 0.000 0.248 35 I C 2.698 178.827 176.117 0.020 0.000 1.111 35 I CA 1.189 62.522 61.300 0.056 0.000 1.382 35 I CB -0.269 37.800 38.000 0.114 0.000 1.060 35 I HN 0.183 nan 8.210 nan 0.000 0.418 36 R N 1.071 121.569 120.500 -0.003 0.000 2.070 36 R HA -0.193 4.147 4.340 0.000 0.000 0.233 36 R C 1.859 178.145 176.300 -0.022 0.000 1.137 36 R CA 2.059 58.134 56.100 -0.041 0.000 0.945 36 R CB -0.142 30.126 30.300 -0.054 0.000 0.845 36 R HN 0.275 nan 8.270 nan 0.000 0.430 37 D N 0.049 120.444 120.400 -0.008 0.000 2.219 37 D HA -0.146 4.494 4.640 0.000 0.000 0.205 37 D C 1.315 177.615 176.300 0.001 0.000 0.970 37 D CA 1.005 55.003 54.000 -0.004 0.000 0.851 37 D CB -0.347 40.453 40.800 0.000 0.000 0.943 37 D HN 0.266 nan 8.370 nan 0.000 0.488 38 D N -0.339 120.064 120.400 0.006 0.000 2.219 38 D HA -0.074 4.566 4.640 0.000 0.000 0.205 38 D C 0.498 176.803 176.300 0.008 0.000 0.970 38 D CA 0.477 54.483 54.000 0.010 0.000 0.851 38 D CB 0.390 41.201 40.800 0.017 0.000 0.943 38 D HN 0.312 nan 8.370 nan 0.000 0.488 39 c N 0.000 118.603 118.600 0.005 0.000 2.653 39 c HA 0.000 4.570 4.570 0.000 0.000 0.325 39 c CA 0.000 56.333 56.329 0.006 0.000 1.963 39 c CB 0.000 42.519 42.510 0.015 0.000 2.134 39 c HN 0.000 nan 8.230 nan 0.000 0.568