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 3oak_1_D DATA FIRST_RESID 235 DATA SEQUENCE FTHMSDKIDE MYDIFGDGHD YDWALEIEN 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 235 F HA 0.000 4.531 4.527 0.006 0.000 0.279 235 F C 0.000 175.776 175.800 -0.040 0.000 0.967 235 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 235 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 236 T N 2.478 117.072 114.554 0.066 0.000 2.803 236 T HA -0.202 4.082 4.350 -0.111 0.000 0.269 236 T C -0.052 174.437 174.700 -0.352 0.000 1.052 236 T CA 2.447 64.452 62.100 -0.158 0.000 1.136 236 T CB -0.011 68.698 68.868 -0.264 0.000 0.864 236 T HN 0.058 8.333 8.240 0.059 0.000 0.467 237 H N -2.495 116.609 119.070 0.057 0.000 2.767 237 H HA 0.284 4.867 4.556 0.045 0.000 0.260 237 H C -0.637 174.719 175.328 0.048 0.000 1.172 237 H CA -0.575 55.499 56.048 0.044 0.000 1.048 237 H CB -0.415 29.363 29.762 0.027 0.000 1.697 237 H HN -0.300 8.002 8.280 0.072 0.021 0.606 238 M N 2.045 121.726 119.600 0.135 0.000 2.435 238 M HA -0.391 4.150 4.480 0.103 0.000 0.262 238 M C 1.269 177.632 176.300 0.106 0.000 1.065 238 M CA 3.390 58.761 55.300 0.119 0.000 1.076 238 M CB -0.121 32.572 32.600 0.156 0.000 1.403 238 M HN -0.544 7.706 8.290 0.119 0.112 0.454 239 S N -0.689 115.071 115.700 0.100 0.000 2.402 239 S HA -0.303 4.211 4.470 0.073 0.000 0.229 239 S C 1.763 176.413 174.600 0.083 0.000 1.021 239 S CA 2.593 60.841 58.200 0.080 0.000 0.974 239 S CB -0.746 62.494 63.200 0.066 0.000 0.800 239 S HN -0.114 8.213 8.310 0.101 0.043 0.484 240 D N 1.408 121.869 120.400 0.102 0.000 2.263 240 D HA -0.187 4.748 4.640 0.083 -0.245 0.208 240 D C 1.380 177.728 176.300 0.080 0.000 0.971 240 D CA 2.621 56.675 54.000 0.091 0.000 0.867 240 D CB -0.040 40.820 40.800 0.099 0.000 0.929 240 D HN -0.224 8.106 8.370 0.124 0.115 0.492 241 K N -1.708 118.740 120.400 0.080 0.000 2.211 241 K HA -0.229 4.131 4.320 0.067 0.000 0.204 241 K C 2.220 178.873 176.600 0.088 0.000 1.047 241 K CA 2.141 58.473 56.287 0.075 0.000 0.935 241 K CB -0.418 32.125 32.500 0.070 0.000 0.728 241 K HN -0.746 7.407 8.250 0.085 0.147 0.452 242 I N -1.030 119.592 120.570 0.086 0.000 2.179 242 I HA -0.413 3.815 4.170 0.096 0.000 0.242 242 I C 1.498 177.691 176.117 0.126 0.000 1.088 242 I CA 3.196 64.552 61.300 0.092 0.000 1.357 242 I CB -1.290 36.749 38.000 0.065 0.000 1.051 242 I HN -0.572 7.667 8.210 0.079 0.018 0.409 243 D N -1.171 119.299 120.400 0.117 0.000 2.178 243 D HA -0.337 4.421 4.640 0.196 0.000 0.201 243 D C 2.360 178.756 176.300 0.161 0.000 0.980 243 D CA 3.652 57.745 54.000 0.155 0.000 0.842 243 D CB -0.668 40.200 40.800 0.114 0.000 0.948 243 D HN -0.594 7.834 8.370 0.096 0.000 0.472 244 E N 0.520 120.784 120.200 0.107 0.000 2.106 244 E HA -0.251 4.294 4.350 0.040 -0.170 0.192 244 E C 2.313 178.962 176.600 0.082 0.000 0.984 244 E CA 2.414 58.853 56.400 0.065 0.000 0.806 244 E CB 0.161 29.887 29.700 0.042 0.000 0.750 244 E HN -0.754 7.550 8.360 0.097 0.114 0.458 245 M N -1.190 118.507 119.600 0.162 0.000 2.073 245 M HA -0.414 4.264 4.480 0.330 0.000 0.258 245 M C 2.166 178.659 176.300 0.321 0.000 1.070 245 M CA 3.158 58.633 55.300 0.292 0.000 1.103 245 M CB -1.044 31.737 32.600 0.302 0.000 1.321 245 M HN -0.578 7.807 8.290 0.157 0.000 0.405 246 Y N 0.209 120.586 120.300 0.129 0.000 2.165 246 Y HA -0.363 4.266 4.550 0.132 0.000 0.286 246 Y C 2.259 178.188 175.900 0.047 0.000 1.155 246 Y CA 2.523 60.682 58.100 0.098 0.000 1.164 246 Y CB -0.629 37.870 38.460 0.065 0.000 0.978 246 Y HN -0.407 8.090 8.280 0.360 0.000 0.513 247 D N -0.723 119.616 120.400 -0.102 0.000 2.144 247 D HA -0.280 4.150 4.640 -0.350 0.000 0.199 247 D C 1.824 177.978 176.300 -0.242 0.000 0.984 247 D CA 3.136 57.000 54.000 -0.225 0.000 0.834 247 D CB -0.317 40.415 40.800 -0.114 0.000 0.955 247 D HN -0.406 7.892 8.370 0.032 0.091 0.465 248 I N -2.507 117.911 120.570 -0.252 0.000 2.277 248 I HA -0.294 3.646 4.170 -0.383 0.000 0.243 248 I C 1.612 177.417 176.117 -0.520 0.000 1.094 248 I CA 2.873 63.888 61.300 -0.474 0.000 1.393 248 I CB 0.629 38.155 38.000 -0.790 0.000 1.078 248 I HN -0.523 7.482 8.210 -0.184 0.095 0.417 249 F N -3.228 116.708 119.950 -0.023 0.000 2.717 249 F HA 0.137 4.669 4.527 0.010 0.000 0.295 249 F C 0.527 176.326 175.800 -0.001 0.000 1.117 249 F CA 0.524 58.528 58.000 0.006 0.000 1.361 249 F CB 0.678 39.700 39.000 0.037 0.000 1.112 249 F HN -0.067 8.222 8.300 -0.017 0.000 0.594 250 G N -0.627 108.219 108.800 0.077 0.000 2.601 250 G HA2 -0.473 3.419 3.960 -0.198 0.000 0.261 250 G HA3 -0.473 3.502 3.960 0.025 0.000 0.261 250 G C 0.066 175.151 174.900 0.309 0.000 1.289 250 G CA 0.451 45.582 45.100 0.052 0.000 0.920 250 G HN -0.423 7.841 8.290 -0.042 0.000 0.571 251 D N 0.695 121.250 120.400 0.258 0.000 2.349 251 D HA -0.102 4.659 4.640 0.202 0.000 0.215 251 D C 1.053 177.290 176.300 -0.105 0.000 1.016 251 D CA -0.268 53.836 54.000 0.172 0.000 0.870 251 D CB -0.276 40.667 40.800 0.238 0.000 0.917 251 D HN 0.298 8.794 8.370 0.211 0.000 0.524 252 G N 0.231 108.988 108.800 -0.072 0.000 2.175 252 G HA2 -0.361 3.586 3.960 -0.022 0.000 0.244 252 G HA3 -0.361 3.446 3.960 -0.256 0.000 0.244 252 G C 0.301 175.070 174.900 -0.219 0.000 0.982 252 G CA 0.324 45.325 45.100 -0.165 0.000 0.641 252 G HN -0.002 8.271 8.290 0.031 0.035 0.527 253 H N -2.059 117.051 119.070 0.067 0.000 2.652 253 H HA 0.388 5.163 4.556 0.060 -0.183 0.274 253 H C 0.995 176.336 175.328 0.022 0.000 1.021 253 H CA -1.415 54.664 56.048 0.053 0.000 1.187 253 H CB 0.001 29.795 29.762 0.054 0.000 1.505 253 H HN -0.512 8.035 8.280 0.009 -0.261 0.530 254 D N 1.307 121.711 120.400 0.007 0.000 2.228 254 D HA -0.301 4.288 4.640 -0.084 0.000 0.203 254 D C 0.027 176.200 176.300 -0.212 0.000 0.988 254 D CA 3.447 57.317 54.000 -0.216 0.000 0.864 254 D CB -0.356 40.083 40.800 -0.600 0.000 0.928 254 D HN 0.481 8.843 8.370 -0.014 0.000 0.469 255 Y N -5.603 114.758 120.300 0.102 0.000 2.612 255 Y HA 0.179 4.609 4.550 -0.199 0.000 0.250 255 Y C 0.209 175.919 175.900 -0.316 0.000 1.175 255 Y CA -0.934 57.072 58.100 -0.157 0.000 1.205 255 Y CB -0.364 37.996 38.460 -0.166 0.000 1.201 255 Y HN -0.467 7.823 8.280 0.086 0.041 0.532 256 D N 1.277 121.713 120.400 0.060 0.000 2.144 256 D HA -0.357 4.305 4.640 0.035 0.000 0.199 256 D C 1.391 177.695 176.300 0.007 0.000 0.984 256 D CA 4.132 58.168 54.000 0.060 0.000 0.834 256 D CB -0.147 40.745 40.800 0.153 0.000 0.955 256 D HN -0.440 8.021 8.370 0.151 0.000 0.465 257 W N -3.277 118.073 121.300 0.084 0.000 2.338 257 W HA -0.147 4.682 4.660 0.048 -0.140 0.304 257 W C 1.194 177.756 176.519 0.072 0.000 1.212 257 W CA 1.888 59.271 57.345 0.063 0.000 1.264 257 W CB -2.039 27.452 29.460 0.051 0.000 1.142 257 W HN -0.292 8.068 8.180 0.316 0.010 0.512 258 A N 1.087 123.254 122.820 -1.089 0.000 1.929 258 A HA -0.256 3.644 4.320 -0.699 0.000 0.216 258 A C 2.128 179.488 177.584 -0.374 0.000 1.176 258 A CA 2.599 54.057 52.037 -0.965 0.000 0.628 258 A CB -0.797 17.356 19.000 -1.411 0.000 0.816 258 A HN -0.642 6.426 8.150 -1.803 0.000 0.444 259 L N -1.994 119.060 121.223 -0.282 0.000 2.131 259 L HA -0.395 3.866 4.340 -0.132 0.000 0.210 259 L C 2.614 179.446 176.870 -0.063 0.000 1.092 259 L CA 2.864 57.626 54.840 -0.131 0.000 0.759 259 L CB -0.342 41.671 42.059 -0.077 0.000 0.903 259 L HN -0.441 7.596 8.230 -0.321 0.000 0.435 260 E N -0.826 119.355 120.200 -0.031 0.000 2.107 260 E HA -0.273 4.085 4.350 0.013 0.000 0.191 260 E C 2.088 178.704 176.600 0.026 0.000 0.982 260 E CA 2.706 59.117 56.400 0.018 0.000 0.809 260 E CB -0.057 29.679 29.700 0.059 0.000 0.756 260 E HN -0.350 7.969 8.360 -0.039 0.017 0.459 261 I N 0.028 120.619 120.570 0.034 0.000 2.163 261 I HA -0.443 3.768 4.170 0.067 0.000 0.243 261 I C 2.002 178.128 176.117 0.016 0.000 1.085 261 I CA 3.182 64.512 61.300 0.049 0.000 1.347 261 I CB 0.112 38.161 38.000 0.081 0.000 1.044 261 I HN -0.502 7.726 8.210 0.029 0.000 0.408 262 E N -1.151 119.040 120.200 -0.016 0.000 2.070 262 E HA -0.313 4.028 4.350 -0.014 0.000 0.197 262 E C 0.719 177.314 176.600 -0.007 0.000 1.004 262 E CA 2.109 58.497 56.400 -0.020 0.000 0.805 262 E CB 0.150 29.825 29.700 -0.042 0.000 0.744 262 E HN -0.474 7.862 8.360 -0.040 0.000 0.451 263 N N 0.000 118.697 118.700 -0.005 0.000 0.000 263 N HA 0.000 4.739 4.740 -0.001 0.000 0.000 263 N CA 0.000 53.051 53.050 0.002 0.000 0.000 263 N CB 0.000 38.489 38.487 0.002 0.000 0.000 263 N HN 0.000 8.375 8.380 -0.009 0.000 0.000