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 2z5i_1_B DATA FIRST_RESID 233 DATA SEQUENCE GELLSKNYHL ENEVARLKKL VDDLEDELYA QKLKYKAISE ELDHALNDM 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 233 G HA2 0.000 nan 3.960 nan 0.000 0.244 233 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 233 G C 0.000 174.913 174.900 0.022 0.000 0.946 233 G CA 0.000 45.104 45.100 0.007 0.000 0.502 234 E N -0.704 119.512 120.200 0.027 0.000 2.049 234 E HA -0.101 4.248 4.350 -0.001 0.000 0.198 234 E C 2.421 179.051 176.600 0.049 0.000 1.007 234 E CA 1.556 57.980 56.400 0.039 0.000 0.809 234 E CB -0.159 29.558 29.700 0.028 0.000 0.749 234 E HN 0.401 nan 8.360 nan 0.000 0.450 235 L N 0.061 121.306 121.223 0.037 0.000 2.017 235 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 235 L C 2.575 179.475 176.870 0.050 0.000 1.073 235 L CA 0.713 55.577 54.840 0.039 0.000 0.745 235 L CB -0.304 41.771 42.059 0.027 0.000 0.894 235 L HN 0.297 nan 8.230 nan 0.000 0.432 236 L N -1.185 120.063 121.223 0.042 0.000 2.109 236 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 236 L C 2.541 179.452 176.870 0.068 0.000 1.086 236 L CA 1.489 56.354 54.840 0.043 0.000 0.760 236 L CB -0.246 41.822 42.059 0.015 0.000 0.910 236 L HN 0.046 nan 8.230 nan 0.000 0.437 237 S N -0.466 115.278 115.700 0.073 0.000 2.368 237 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 237 S C 1.965 176.724 174.600 0.265 0.000 1.030 237 S CA 1.456 59.734 58.200 0.130 0.000 0.999 237 S CB -0.271 63.016 63.200 0.145 0.000 0.844 237 S HN 0.426 nan 8.310 nan 0.000 0.459 238 K N 1.424 121.945 120.400 0.201 0.000 2.057 238 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 238 K C 1.972 178.665 176.600 0.154 0.000 1.049 238 K CA 1.568 57.969 56.287 0.190 0.000 0.931 238 K CB -0.273 32.290 32.500 0.105 0.000 0.714 238 K HN 0.302 nan 8.250 nan 0.000 0.440 239 N N -0.384 118.383 118.700 0.113 0.000 2.069 239 N HA -0.261 4.479 4.740 -0.001 0.000 0.191 239 N C 1.874 177.432 175.510 0.081 0.000 1.031 239 N CA 1.642 54.741 53.050 0.082 0.000 0.852 239 N CB -0.285 38.241 38.487 0.066 0.000 1.018 239 N HN 0.314 nan 8.380 nan 0.000 0.423 240 Y N 0.327 120.597 120.300 -0.049 0.000 2.128 240 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 240 Y C 2.349 178.161 175.900 -0.146 0.000 1.154 240 Y CA 1.964 59.986 58.100 -0.130 0.000 1.149 240 Y CB -0.371 37.953 38.460 -0.227 0.000 0.976 240 Y HN 0.316 nan 8.280 nan 0.000 0.505 241 H N -0.096 118.977 119.070 0.004 0.000 2.389 241 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 241 H C 2.401 177.667 175.328 -0.102 0.000 1.081 241 H CA 1.860 57.861 56.048 -0.080 0.000 1.345 241 H CB -0.408 29.377 29.762 0.037 0.000 1.393 241 H HN 0.408 nan 8.280 nan 0.000 0.520 242 L N 0.669 121.927 121.223 0.059 0.000 2.083 242 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 242 L C 2.609 179.455 176.870 -0.041 0.000 1.083 242 L CA 1.006 55.854 54.840 0.013 0.000 0.752 242 L CB -0.164 41.910 42.059 0.026 0.000 0.899 242 L HN 0.173 nan 8.230 nan 0.000 0.433 243 E N 0.087 120.237 120.200 -0.083 0.000 2.077 243 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 243 E C 1.932 178.444 176.600 -0.148 0.000 0.989 243 E CA 0.975 57.311 56.400 -0.107 0.000 0.800 243 E CB -0.301 29.331 29.700 -0.113 0.000 0.746 243 E HN 0.490 nan 8.360 nan 0.000 0.452 244 N N 1.086 119.637 118.700 -0.249 0.000 2.166 244 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 244 N C 1.829 177.275 175.510 -0.107 0.000 1.019 244 N CA 1.105 54.022 53.050 -0.222 0.000 0.856 244 N CB -0.267 38.022 38.487 -0.329 0.000 0.993 244 N HN 0.203 nan 8.380 nan 0.000 0.426 245 E N 0.789 120.947 120.200 -0.071 0.000 2.072 245 E HA -0.029 4.321 4.350 -0.001 0.000 0.191 245 E C 1.830 178.411 176.600 -0.032 0.000 0.985 245 E CA 0.540 56.920 56.400 -0.033 0.000 0.801 245 E CB -0.215 29.479 29.700 -0.011 0.000 0.750 245 E HN 0.003 nan 8.360 nan 0.000 0.452 246 V N 0.816 120.708 119.914 -0.036 0.000 2.332 246 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 246 V C 2.356 178.432 176.094 -0.031 0.000 1.055 246 V CA 1.934 64.217 62.300 -0.029 0.000 1.038 246 V CB -0.886 30.921 31.823 -0.027 0.000 0.651 246 V HN 0.488 nan 8.190 nan 0.000 0.450 247 A N -0.256 122.539 122.820 -0.043 0.000 1.930 247 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 247 A C 2.402 179.968 177.584 -0.031 0.000 1.175 247 A CA 1.928 53.941 52.037 -0.039 0.000 0.627 247 A CB -0.570 18.399 19.000 -0.052 0.000 0.815 247 A HN 0.495 nan 8.150 nan 0.000 0.443 248 R N -0.368 120.112 120.500 -0.033 0.000 2.081 248 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 248 R C 1.891 178.182 176.300 -0.016 0.000 1.131 248 R CA 1.625 57.711 56.100 -0.022 0.000 0.960 248 R CB -0.373 29.914 30.300 -0.021 0.000 0.856 248 R HN 0.513 nan 8.270 nan 0.000 0.436 249 L N 0.499 121.713 121.223 -0.016 0.000 2.109 249 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 249 L C 2.470 179.334 176.870 -0.011 0.000 1.086 249 L CA 1.359 56.192 54.840 -0.012 0.000 0.760 249 L CB -0.229 41.824 42.059 -0.011 0.000 0.910 249 L HN 0.146 nan 8.230 nan 0.000 0.437 250 K N 0.056 120.448 120.400 -0.013 0.000 2.057 250 K HA -0.231 4.088 4.320 -0.001 0.000 0.207 250 K C 2.149 178.742 176.600 -0.010 0.000 1.049 250 K CA 1.292 57.572 56.287 -0.012 0.000 0.931 250 K CB -0.066 32.425 32.500 -0.015 0.000 0.714 250 K HN -0.029 nan 8.250 nan 0.000 0.440 251 K N 1.429 121.822 120.400 -0.011 0.000 2.057 251 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 251 K C 1.897 178.494 176.600 -0.004 0.000 1.049 251 K CA 1.002 57.284 56.287 -0.008 0.000 0.931 251 K CB -0.396 32.099 32.500 -0.009 0.000 0.714 251 K HN 0.001 nan 8.250 nan 0.000 0.440 252 L N 0.198 121.418 121.223 -0.004 0.000 2.046 252 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 252 L C 2.000 178.870 176.870 -0.000 0.000 1.077 252 L CA 1.465 56.304 54.840 -0.002 0.000 0.747 252 L CB -0.667 41.390 42.059 -0.003 0.000 0.896 252 L HN 0.078 nan 8.230 nan 0.000 0.432 253 V N 0.076 119.988 119.914 -0.002 0.000 2.287 253 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 253 V C 2.326 178.420 176.094 0.000 0.000 1.053 253 V CA 2.111 64.410 62.300 -0.002 0.000 1.027 253 V CB -0.788 31.032 31.823 -0.005 0.000 0.646 253 V HN 0.454 nan 8.190 nan 0.000 0.447 254 D N -0.237 120.162 120.400 -0.002 0.000 2.117 254 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 254 D C 1.936 178.240 176.300 0.006 0.000 0.987 254 D CA 1.306 55.305 54.000 -0.002 0.000 0.829 254 D CB -0.400 40.397 40.800 -0.005 0.000 0.961 254 D HN 0.422 nan 8.370 nan 0.000 0.460 255 D N 0.193 120.598 120.400 0.007 0.000 2.117 255 D HA -0.090 4.549 4.640 -0.001 0.000 0.197 255 D C 2.316 178.627 176.300 0.019 0.000 0.987 255 D CA 0.418 54.426 54.000 0.014 0.000 0.829 255 D CB -0.289 40.517 40.800 0.010 0.000 0.961 255 D HN 0.226 nan 8.370 nan 0.000 0.460 256 L N 0.876 122.108 121.223 0.015 0.000 2.093 256 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 256 L C 2.388 179.274 176.870 0.027 0.000 1.085 256 L CA 0.948 55.798 54.840 0.017 0.000 0.755 256 L CB -0.217 41.848 42.059 0.010 0.000 0.904 256 L HN -0.016 nan 8.230 nan 0.000 0.435 257 E N 0.098 120.313 120.200 0.025 0.000 2.072 257 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 257 E C 1.656 178.296 176.600 0.066 0.000 0.985 257 E CA 1.267 57.687 56.400 0.034 0.000 0.801 257 E CB -0.186 29.522 29.700 0.013 0.000 0.750 257 E HN 0.504 nan 8.360 nan 0.000 0.452 258 D N 0.926 121.362 120.400 0.059 0.000 2.144 258 D HA -0.134 4.506 4.640 -0.001 0.000 0.199 258 D C 1.792 178.164 176.300 0.120 0.000 0.984 258 D CA 0.816 54.876 54.000 0.101 0.000 0.834 258 D CB -0.178 40.661 40.800 0.066 0.000 0.955 258 D HN 0.247 nan 8.370 nan 0.000 0.465 259 E N -0.303 119.940 120.200 0.072 0.000 2.107 259 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 259 E C 1.896 178.526 176.600 0.051 0.000 0.982 259 E CA 0.157 56.588 56.400 0.052 0.000 0.809 259 E CB 0.111 29.830 29.700 0.031 0.000 0.756 259 E HN 0.078 nan 8.360 nan 0.000 0.459 260 L N 0.351 121.611 121.223 0.060 0.000 2.042 260 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 260 L C 2.194 179.118 176.870 0.089 0.000 1.076 260 L CA 1.664 56.538 54.840 0.057 0.000 0.749 260 L CB -1.271 40.821 42.059 0.055 0.000 0.893 260 L HN 0.261 nan 8.230 nan 0.000 0.432 261 Y N 0.349 120.651 120.300 0.004 0.000 2.133 261 Y HA -0.210 4.339 4.550 -0.001 0.000 0.287 261 Y C 2.440 178.349 175.900 0.016 0.000 1.134 261 Y CA 1.605 59.711 58.100 0.009 0.000 1.133 261 Y CB -0.438 38.026 38.460 0.007 0.000 0.987 261 Y HN 0.141 nan 8.280 nan 0.000 0.502 262 A N 0.047 122.841 122.820 -0.044 0.000 1.892 262 A HA -0.338 3.982 4.320 -0.001 0.000 0.218 262 A C 2.157 179.680 177.584 -0.102 0.000 1.188 262 A CA 2.218 54.191 52.037 -0.106 0.000 0.631 262 A CB -1.029 17.968 19.000 -0.005 0.000 0.822 262 A HN 0.571 nan 8.150 nan 0.000 0.447 263 Q N -0.081 119.692 119.800 -0.045 0.000 2.135 263 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 263 Q C 2.059 178.049 176.000 -0.016 0.000 0.981 263 Q CA 2.259 58.050 55.803 -0.019 0.000 0.856 263 Q CB -0.294 28.439 28.738 -0.007 0.000 0.902 263 Q HN 0.716 nan 8.270 nan 0.000 0.425 264 K N -0.370 119.994 120.400 -0.060 0.000 2.097 264 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 264 K C 1.855 178.417 176.600 -0.064 0.000 1.049 264 K CA 1.249 57.511 56.287 -0.043 0.000 0.933 264 K CB -0.146 32.321 32.500 -0.055 0.000 0.717 264 K HN 0.303 nan 8.250 nan 0.000 0.442 265 L N 0.813 121.919 121.223 -0.194 0.000 2.093 265 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 265 L C 2.489 179.318 176.870 -0.069 0.000 1.085 265 L CA 1.091 55.831 54.840 -0.167 0.000 0.755 265 L CB -0.405 41.497 42.059 -0.261 0.000 0.904 265 L HN 0.101 nan 8.230 nan 0.000 0.435 266 K N -0.458 119.918 120.400 -0.040 0.000 2.097 266 K HA -0.227 4.093 4.320 -0.001 0.000 0.206 266 K C 2.160 178.781 176.600 0.035 0.000 1.049 266 K CA 1.636 57.922 56.287 -0.003 0.000 0.933 266 K CB -0.317 32.192 32.500 0.014 0.000 0.717 266 K HN 0.219 nan 8.250 nan 0.000 0.442 267 Y N 2.767 123.035 120.300 -0.052 0.000 2.220 267 Y HA -0.220 4.330 4.550 0.001 0.000 0.291 267 Y C 2.328 178.210 175.900 -0.030 0.000 1.129 267 Y CA 1.820 59.898 58.100 -0.035 0.000 1.161 267 Y CB -0.024 38.417 38.460 -0.030 0.000 0.997 267 Y HN 0.048 nan 8.280 nan 0.000 0.522 268 K N -0.052 120.336 120.400 -0.021 0.000 2.097 268 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 268 K C 2.149 178.678 176.600 -0.118 0.000 1.049 268 K CA 1.401 57.636 56.287 -0.087 0.000 0.933 268 K CB -0.636 31.853 32.500 -0.018 0.000 0.717 268 K HN 0.198 nan 8.250 nan 0.000 0.442 269 A N 1.561 124.327 122.820 -0.090 0.000 1.858 269 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 269 A C 2.208 179.728 177.584 -0.106 0.000 1.190 269 A CA 1.588 53.576 52.037 -0.082 0.000 0.617 269 A CB -0.621 18.343 19.000 -0.061 0.000 0.827 269 A HN 0.391 nan 8.150 nan 0.000 0.443 270 I N -0.379 120.109 120.570 -0.138 0.000 2.676 270 I HA -0.114 4.056 4.170 -0.001 0.000 0.259 270 I C 2.361 178.357 176.117 -0.202 0.000 1.194 270 I CA 1.264 62.476 61.300 -0.146 0.000 1.473 270 I CB -0.005 37.921 38.000 -0.123 0.000 1.096 270 I HN 0.211 nan 8.210 nan 0.000 0.443 271 S N 0.114 115.633 115.700 -0.303 0.000 2.357 271 S HA -0.159 4.310 4.470 -0.001 0.000 0.221 271 S C 1.854 176.373 174.600 -0.135 0.000 1.031 271 S CA 1.346 59.374 58.200 -0.287 0.000 0.982 271 S CB -0.223 62.759 63.200 -0.364 0.000 0.853 271 S HN 0.513 nan 8.310 nan 0.000 0.458 272 E N 0.820 120.961 120.200 -0.098 0.000 2.150 272 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 272 E C 2.018 178.626 176.600 0.013 0.000 0.985 272 E CA 0.871 57.255 56.400 -0.028 0.000 0.814 272 E CB -0.040 29.649 29.700 -0.018 0.000 0.752 272 E HN 0.524 nan 8.360 nan 0.000 0.466 273 E N 0.459 120.644 120.200 -0.026 0.000 2.152 273 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 273 E C 1.986 178.593 176.600 0.011 0.000 0.983 273 E CA 0.315 56.710 56.400 -0.008 0.000 0.818 273 E CB 0.078 29.750 29.700 -0.047 0.000 0.758 273 E HN 0.173 nan 8.360 nan 0.000 0.467 274 L N 1.377 122.585 121.223 -0.024 0.000 2.109 274 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 274 L C 1.987 178.854 176.870 -0.005 0.000 1.086 274 L CA 1.734 56.561 54.840 -0.021 0.000 0.760 274 L CB -0.471 41.558 42.059 -0.050 0.000 0.910 274 L HN 0.200 nan 8.230 nan 0.000 0.437 275 D N -0.999 119.398 120.400 -0.005 0.000 2.117 275 D HA -0.288 4.352 4.640 -0.001 0.000 0.198 275 D C 1.890 178.194 176.300 0.006 0.000 0.982 275 D CA 1.301 55.298 54.000 -0.006 0.000 0.828 275 D CB 0.048 40.840 40.800 -0.014 0.000 0.967 275 D HN 0.522 nan 8.370 nan 0.000 0.464 276 H N -0.388 118.662 119.070 -0.034 0.000 2.423 276 H HA 0.093 4.648 4.556 -0.001 0.000 0.297 276 H C 1.822 177.137 175.328 -0.023 0.000 1.075 276 H CA 1.574 57.606 56.048 -0.027 0.000 1.342 276 H CB 0.167 29.912 29.762 -0.028 0.000 1.395 276 H HN 0.189 nan 8.280 nan 0.000 0.530 277 A N -0.301 122.587 122.820 0.113 0.000 2.169 277 A HA 0.053 4.372 4.320 -0.001 0.000 0.212 277 A C 2.036 179.632 177.584 0.020 0.000 1.153 277 A CA 0.316 52.390 52.037 0.062 0.000 0.756 277 A CB -0.239 18.784 19.000 0.038 0.000 0.813 277 A HN 0.403 nan 8.150 nan 0.000 0.471 278 L N -0.616 120.609 121.223 0.002 0.000 2.162 278 L HA -0.081 4.258 4.340 -0.001 0.000 0.205 278 L C 2.090 178.941 176.870 -0.032 0.000 1.086 278 L CA 0.728 55.559 54.840 -0.015 0.000 0.778 278 L CB -0.392 41.656 42.059 -0.019 0.000 0.928 278 L HN 0.284 nan 8.230 nan 0.000 0.446 279 N N -0.045 118.617 118.700 -0.064 0.000 2.135 279 N HA -0.192 4.547 4.740 -0.001 0.000 0.186 279 N C 1.444 176.912 175.510 -0.069 0.000 1.027 279 N CA 1.267 54.258 53.050 -0.097 0.000 0.849 279 N CB -0.434 37.932 38.487 -0.201 0.000 1.002 279 N HN 0.169 nan 8.380 nan 0.000 0.425 280 D N 0.027 120.401 120.400 -0.043 0.000 2.309 280 D HA -0.067 4.573 4.640 -0.001 0.000 0.212 280 D C 0.849 177.153 176.300 0.007 0.000 0.968 280 D CA 0.309 54.315 54.000 0.010 0.000 0.882 280 D CB 0.152 41.004 40.800 0.086 0.000 0.918 280 D HN 0.220 nan 8.370 nan 0.000 0.503 281 M N 0.000 119.599 119.600 -0.002 0.000 2.572 281 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 281 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 281 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411