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 3ld0_1_4 DATA FIRST_RESID 201 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IH 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.298 176.300 -0.003 0.000 1.140 201 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 201 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 202 V N 4.191 124.102 119.914 -0.004 0.000 2.287 202 V HA -0.102 4.019 4.120 0.002 0.000 0.248 202 V C 0.831 176.921 176.094 -0.006 0.000 1.053 202 V CA 1.677 63.973 62.300 -0.006 0.000 1.027 202 V CB -0.229 31.589 31.823 -0.009 0.000 0.646 202 V HN 0.687 nan 8.190 nan 0.000 0.447 203 I N 0.220 120.788 120.570 -0.004 0.000 2.420 203 I HA 0.555 4.726 4.170 0.002 0.000 0.282 203 I C 0.056 176.173 176.117 0.001 0.000 1.019 203 I CA -0.306 60.993 61.300 -0.002 0.000 1.130 203 I CB 1.258 39.257 38.000 -0.002 0.000 1.262 203 I HN 0.149 nan 8.210 nan 0.000 0.454 204 A N 4.205 127.026 122.820 0.001 0.000 2.242 204 A HA 0.487 4.808 4.320 0.002 0.000 0.304 204 A C 1.212 178.799 177.584 0.005 0.000 1.100 204 A CA -0.261 51.778 52.037 0.003 0.000 0.860 204 A CB 0.542 19.543 19.000 0.002 0.000 1.168 204 A HN 0.679 nan 8.150 nan 0.000 0.503 205 T N 0.803 115.360 114.554 0.006 0.000 2.746 205 T HA -0.150 4.201 4.350 0.002 0.000 0.267 205 T C 1.365 176.069 174.700 0.007 0.000 1.039 205 T CA 1.932 64.036 62.100 0.007 0.000 1.142 205 T CB -0.377 68.495 68.868 0.007 0.000 0.866 205 T HN 0.865 nan 8.240 nan 0.000 0.444 206 D N 1.280 121.683 120.400 0.005 0.000 2.350 206 D HA -0.103 4.538 4.640 0.002 0.000 0.216 206 D C 1.070 177.373 176.300 0.004 0.000 0.968 206 D CA 0.680 54.682 54.000 0.004 0.000 0.894 206 D CB -0.312 40.490 40.800 0.003 0.000 0.909 206 D HN 0.266 nan 8.370 nan 0.000 0.520 207 D N -0.045 120.358 120.400 0.004 0.000 2.333 207 D HA 0.086 4.728 4.640 0.002 0.000 0.208 207 D C 2.053 178.357 176.300 0.006 0.000 0.984 207 D CA 0.192 54.193 54.000 0.003 0.000 0.873 207 D CB 0.475 41.276 40.800 0.001 0.000 0.935 207 D HN 0.332 nan 8.370 nan 0.000 0.521 208 L N 0.051 121.279 121.223 0.009 0.000 2.388 208 L HA 0.185 4.527 4.340 0.002 0.000 0.209 208 L C 0.868 177.747 176.870 0.015 0.000 1.061 208 L CA 0.310 55.158 54.840 0.013 0.000 0.834 208 L CB 0.278 42.347 42.059 0.016 0.000 1.029 208 L HN -0.038 nan 8.230 nan 0.000 0.473 209 E N -0.590 119.617 120.200 0.012 0.000 2.433 209 E HA 0.539 4.890 4.350 0.002 0.000 0.278 209 E C -1.200 175.405 176.600 0.009 0.000 0.976 209 E CA -0.799 55.608 56.400 0.012 0.000 0.793 209 E CB 2.175 31.883 29.700 0.013 0.000 1.311 209 E HN -0.067 nan 8.360 nan 0.000 0.460 210 T N -1.740 112.819 114.554 0.008 0.000 2.864 210 T HA 0.413 4.765 4.350 0.002 0.000 0.299 210 T C -0.169 174.535 174.700 0.007 0.000 1.166 210 T CA -0.850 61.254 62.100 0.007 0.000 1.007 210 T CB 1.250 70.121 68.868 0.005 0.000 1.219 210 T HN 0.398 nan 8.240 nan 0.000 0.506 211 T N 1.392 115.949 114.554 0.005 0.000 2.934 211 T HA 0.113 4.465 4.350 0.002 0.000 0.306 211 T C 0.748 175.452 174.700 0.005 0.000 1.042 211 T CA -0.299 61.804 62.100 0.005 0.000 1.145 211 T CB -0.240 68.631 68.868 0.004 0.000 0.982 211 T HN 0.957 nan 8.240 nan 0.000 0.544 212 C N 7.976 127.280 119.300 0.006 0.000 2.651 212 C HA 0.201 4.662 4.460 0.002 0.000 0.410 212 C C -0.543 174.450 174.990 0.005 0.000 1.372 212 C CA -1.808 57.214 59.018 0.006 0.000 1.707 212 C CB -0.224 27.520 27.740 0.006 0.000 2.501 212 C HN 0.676 nan 8.230 nan 0.000 0.598 213 P HA -0.044 nan 4.420 nan 0.000 0.237 213 P C 0.706 178.008 177.300 0.004 0.000 1.178 213 P CA 1.217 64.320 63.100 0.004 0.000 0.766 213 P CB 0.057 31.759 31.700 0.004 0.000 0.876 214 N N 0.239 118.942 118.700 0.004 0.000 2.439 214 N HA -0.061 4.680 4.740 0.002 0.000 0.176 214 N C 1.432 176.944 175.510 0.004 0.000 1.029 214 N CA 0.981 54.033 53.050 0.004 0.000 0.886 214 N CB -0.305 38.185 38.487 0.004 0.000 1.057 214 N HN 0.140 nan 8.380 nan 0.000 0.437 215 C N -1.325 117.977 119.300 0.004 0.000 3.183 215 C HA 0.487 4.949 4.460 0.002 0.000 0.285 215 C C 0.303 175.295 174.990 0.004 0.000 1.313 215 C CA -0.698 58.322 59.018 0.004 0.000 1.711 215 C CB -1.121 26.622 27.740 0.004 0.000 2.135 215 C HN 0.352 nan 8.230 nan 0.000 0.651 216 N N 1.547 120.249 118.700 0.004 0.000 2.693 216 N HA -0.182 4.559 4.740 0.002 0.000 0.249 216 N C 1.130 176.642 175.510 0.004 0.000 1.119 216 N CA 1.802 54.854 53.050 0.003 0.000 0.717 216 N CB -1.542 36.947 38.487 0.003 0.000 1.071 216 N HN 1.402 nan 8.380 nan 0.000 0.555 217 G N -1.939 106.864 108.800 0.004 0.000 2.259 217 G HA2 -0.341 3.620 3.960 0.002 0.000 0.217 217 G HA3 -0.341 3.620 3.960 0.002 0.000 0.217 217 G C 0.946 175.849 174.900 0.004 0.000 1.001 217 G CA 1.059 46.162 45.100 0.004 0.000 0.627 217 G HN 0.948 nan 8.290 nan 0.000 0.501 218 S N 0.573 116.275 115.700 0.004 0.000 2.423 218 S HA 0.326 4.798 4.470 0.002 0.000 0.231 218 S C 2.486 177.089 174.600 0.004 0.000 1.014 218 S CA 1.757 59.960 58.200 0.004 0.000 0.965 218 S CB -0.346 62.856 63.200 0.003 0.000 0.785 218 S HN 2.447 nan 8.310 nan 0.000 0.495 219 G N 1.320 110.122 108.800 0.004 0.000 2.155 219 G HA2 -0.232 3.729 3.960 0.002 0.000 0.257 219 G HA3 -0.232 3.729 3.960 0.002 0.000 0.257 219 G C 0.059 174.961 174.900 0.005 0.000 0.983 219 G CA 0.353 45.456 45.100 0.005 0.000 0.676 219 G HN 0.572 nan 8.290 nan 0.000 0.528 220 R N -0.276 120.227 120.500 0.004 0.000 2.854 220 R HA 0.703 5.045 4.340 0.002 0.000 0.271 220 R C -0.328 175.974 176.300 0.003 0.000 0.994 220 R CA -0.909 55.194 56.100 0.004 0.000 0.945 220 R CB 1.542 31.844 30.300 0.003 0.000 1.194 220 R HN 0.390 nan 8.270 nan 0.000 0.476 221 E N 1.641 121.843 120.200 0.003 0.000 3.909 221 E HA 0.096 4.447 4.350 0.002 0.000 0.236 221 E C -0.822 175.780 176.600 0.003 0.000 1.222 221 E CA -0.199 56.202 56.400 0.003 0.000 1.205 221 E CB 0.505 30.207 29.700 0.003 0.000 1.249 221 E HN 0.296 nan 8.360 nan 0.000 0.411 222 E N 2.017 122.219 120.200 0.003 0.000 2.892 222 E HA -0.096 4.255 4.350 0.002 0.000 0.273 222 E C -1.593 175.008 176.600 0.002 0.000 0.921 222 E CA -0.171 56.230 56.400 0.002 0.000 0.968 222 E CB 0.413 30.114 29.700 0.002 0.000 0.941 222 E HN 0.435 nan 8.360 nan 0.000 0.492 223 P HA 0.169 nan 4.420 nan 0.000 0.249 223 P C -0.308 176.994 177.300 0.002 0.000 1.544 223 P CA 0.168 63.269 63.100 0.002 0.000 0.932 223 P CB 0.667 32.368 31.700 0.002 0.000 1.524 224 E N 1.348 121.549 120.200 0.002 0.000 2.299 224 E HA 0.429 4.781 4.350 0.002 0.000 0.260 224 E C -2.701 173.901 176.600 0.003 0.000 0.944 224 E CA -2.417 53.985 56.400 0.003 0.000 0.815 224 E CB 1.446 31.148 29.700 0.003 0.000 1.252 224 E HN 0.099 nan 8.360 nan 0.000 0.418 225 P HA 0.057 nan 4.420 nan 0.000 0.279 225 P C 0.157 177.459 177.300 0.004 0.000 1.239 225 P CA -0.398 62.705 63.100 0.004 0.000 0.789 225 P CB 0.642 32.344 31.700 0.004 0.000 0.933 226 C N 5.848 125.151 119.300 0.005 0.000 2.590 226 C HA 0.085 4.547 4.460 0.002 0.000 0.411 226 C C -0.959 174.034 174.990 0.006 0.000 1.420 226 C CA -1.013 58.008 59.018 0.005 0.000 1.643 226 C CB -1.114 26.629 27.740 0.005 0.000 2.528 226 C HN 0.457 nan 8.230 nan 0.000 0.606 227 P HA -0.039 nan 4.420 nan 0.000 0.225 227 P C 1.341 178.646 177.300 0.007 0.000 1.156 227 P CA 1.163 64.266 63.100 0.006 0.000 0.787 227 P CB 0.013 31.716 31.700 0.006 0.000 0.802 228 K N 0.078 120.483 120.400 0.007 0.000 2.116 228 K HA -0.075 4.246 4.320 0.002 0.000 0.203 228 K C 1.356 177.962 176.600 0.009 0.000 1.052 228 K CA 1.670 57.962 56.287 0.008 0.000 0.952 228 K CB -0.214 32.290 32.500 0.007 0.000 0.729 228 K HN 0.251 nan 8.250 nan 0.000 0.446 229 C N -0.601 118.704 119.300 0.009 0.000 3.183 229 C HA 0.421 4.882 4.460 0.002 0.000 0.285 229 C C 0.910 175.905 174.990 0.010 0.000 1.313 229 C CA -0.861 58.163 59.018 0.010 0.000 1.711 229 C CB -0.386 27.359 27.740 0.009 0.000 2.135 229 C HN 0.538 nan 8.230 nan 0.000 0.651 230 L N 1.543 122.771 121.223 0.009 0.000 3.839 230 L HA -0.193 4.148 4.340 0.002 0.000 0.416 230 L C 1.177 178.052 176.870 0.008 0.000 1.195 230 L CA 1.469 56.314 54.840 0.008 0.000 0.946 230 L CB -1.588 40.477 42.059 0.010 0.000 1.891 230 L HN 1.226 nan 8.230 nan 0.000 0.963 231 G N -0.747 108.057 108.800 0.007 0.000 2.176 231 G HA2 -0.357 3.604 3.960 0.002 0.000 0.253 231 G HA3 -0.357 3.604 3.960 0.002 0.000 0.253 231 G C 1.012 175.916 174.900 0.007 0.000 0.979 231 G CA 0.501 45.605 45.100 0.006 0.000 0.641 231 G HN 0.519 nan 8.290 nan 0.000 0.530 232 K N 0.100 120.505 120.400 0.008 0.000 2.228 232 K HA 0.319 4.640 4.320 0.002 0.000 0.202 232 K C 2.122 178.727 176.600 0.008 0.000 1.051 232 K CA 0.879 57.171 56.287 0.008 0.000 0.960 232 K CB -0.094 32.411 32.500 0.010 0.000 0.743 232 K HN 1.344 nan 8.250 nan 0.000 0.458 233 G N 1.190 109.994 108.800 0.007 0.000 2.176 233 G HA2 -0.257 3.704 3.960 0.002 0.000 0.253 233 G HA3 -0.257 3.704 3.960 0.002 0.000 0.253 233 G C 0.139 175.043 174.900 0.007 0.000 0.979 233 G CA 0.340 45.444 45.100 0.007 0.000 0.641 233 G HN 0.270 nan 8.290 nan 0.000 0.530 234 V N -1.092 118.827 119.914 0.008 0.000 2.962 234 V HA 0.908 5.029 4.120 0.002 0.000 0.313 234 V C 0.207 176.308 176.094 0.010 0.000 1.099 234 V CA -0.991 61.314 62.300 0.009 0.000 0.971 234 V CB 2.106 33.934 31.823 0.010 0.000 1.028 234 V HN 1.087 nan 8.190 nan 0.000 0.430 235 I N 0.452 121.028 120.570 0.011 0.000 2.910 235 I HA 0.715 4.887 4.170 0.002 0.000 0.310 235 I C -0.668 175.457 176.117 0.014 0.000 1.043 235 I CA -1.188 60.119 61.300 0.012 0.000 1.053 235 I CB 2.101 40.108 38.000 0.010 0.000 1.242 235 I HN 0.605 nan 8.210 nan 0.000 0.452 236 L N 2.061 123.294 121.223 0.016 0.000 2.399 236 L HA 0.446 4.787 4.340 0.002 0.000 0.266 236 L C 0.737 177.615 176.870 0.014 0.000 1.114 236 L CA -0.503 54.349 54.840 0.018 0.000 0.804 236 L CB 1.434 43.508 42.059 0.026 0.000 1.146 236 L HN 0.822 nan 8.230 nan 0.000 0.451 237 T N -1.769 112.793 114.554 0.013 0.000 2.897 237 T HA 0.449 4.800 4.350 0.002 0.000 0.278 237 T C 1.106 175.811 174.700 0.009 0.000 0.981 237 T CA -0.182 61.923 62.100 0.009 0.000 0.973 237 T CB 1.586 70.458 68.868 0.007 0.000 1.092 237 T HN 0.615 nan 8.240 nan 0.000 0.543 238 A N 0.320 123.142 122.820 0.003 0.000 1.917 238 A HA -0.177 4.144 4.320 0.002 0.000 0.219 238 A C 2.368 179.954 177.584 0.003 0.000 1.182 238 A CA 2.331 54.367 52.037 -0.001 0.000 0.633 238 A CB -1.348 17.648 19.000 -0.006 0.000 0.819 238 A HN 0.893 nan 8.150 nan 0.000 0.448 239 Q N -0.270 119.532 119.800 0.003 0.000 2.119 239 Q HA -0.000 4.341 4.340 0.002 0.000 0.201 239 Q C 1.920 177.931 176.000 0.018 0.000 0.972 239 Q CA 2.111 57.917 55.803 0.004 0.000 0.847 239 Q CB -0.949 27.789 28.738 -0.000 0.000 0.903 239 Q HN 0.487 nan 8.270 nan 0.000 0.433 240 G N -0.659 108.154 108.800 0.022 0.000 2.408 240 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 240 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 240 G C 1.548 176.479 174.900 0.051 0.000 1.150 240 G CA 0.830 45.950 45.100 0.034 0.000 0.776 240 G HN 0.436 nan 8.290 nan 0.000 0.542 241 S N -0.087 115.640 115.700 0.044 0.000 2.368 241 S HA -0.103 4.368 4.470 0.002 0.000 0.224 241 S C 2.527 177.180 174.600 0.088 0.000 1.029 241 S CA 2.102 60.337 58.200 0.058 0.000 0.988 241 S CB -0.570 62.647 63.200 0.028 0.000 0.838 241 S HN 0.338 nan 8.310 nan 0.000 0.462 242 T N 2.788 117.377 114.554 0.058 0.000 2.720 242 T HA -0.009 4.342 4.350 0.002 0.000 0.268 242 T C 1.702 176.489 174.700 0.145 0.000 1.037 242 T CA 1.510 63.654 62.100 0.074 0.000 1.144 242 T CB -0.353 68.526 68.868 0.020 0.000 0.864 242 T HN 0.311 nan 8.240 nan 0.000 0.444 243 L N 0.010 121.302 121.223 0.114 0.000 2.044 243 L HA 0.022 4.363 4.340 0.002 0.000 0.205 243 L C 2.434 179.429 176.870 0.209 0.000 1.075 243 L CA 0.667 55.599 54.840 0.152 0.000 0.747 243 L CB -0.477 41.636 42.059 0.090 0.000 0.903 243 L HN 0.218 nan 8.230 nan 0.000 0.435 244 L N -0.658 120.656 121.223 0.151 0.000 2.046 244 L HA -0.254 4.088 4.340 0.002 0.000 0.208 244 L C 2.663 179.615 176.870 0.137 0.000 1.077 244 L CA 1.794 56.708 54.840 0.123 0.000 0.747 244 L CB -0.862 41.251 42.059 0.090 0.000 0.896 244 L HN 0.282 nan 8.230 nan 0.000 0.432 245 H N -1.347 117.777 119.070 0.090 0.000 2.321 245 H HA -0.252 4.306 4.556 0.004 0.000 0.300 245 H C 2.138 177.533 175.328 0.111 0.000 1.087 245 H CA 2.284 58.379 56.048 0.078 0.000 1.319 245 H CB -0.273 29.537 29.762 0.079 0.000 1.379 245 H HN 0.453 nan 8.280 nan 0.000 0.501 246 F N 1.402 121.438 119.950 0.143 0.000 2.102 246 F HA -0.206 4.323 4.527 0.003 0.000 0.298 246 F C 2.387 178.254 175.800 0.112 0.000 1.105 246 F CA 1.147 59.235 58.000 0.147 0.000 1.239 246 F CB -0.521 38.555 39.000 0.127 0.000 0.991 246 F HN 0.058 nan 8.300 nan 0.000 0.474 247 I N 0.941 121.495 120.570 -0.026 0.000 2.142 247 I HA -0.289 3.882 4.170 0.002 0.000 0.240 247 I C 2.292 178.276 176.117 -0.221 0.000 1.078 247 I CA 1.635 62.833 61.300 -0.170 0.000 1.343 247 I CB -1.366 36.637 38.000 0.006 0.000 1.046 247 I HN 0.235 nan 8.210 nan 0.000 0.405 248 K N 0.544 120.838 120.400 -0.178 0.000 2.097 248 K HA -0.213 4.108 4.320 0.002 0.000 0.206 248 K C 2.108 178.446 176.600 -0.437 0.000 1.049 248 K CA 1.229 57.385 56.287 -0.220 0.000 0.933 248 K CB -0.148 32.265 32.500 -0.144 0.000 0.717 248 K HN 0.226 nan 8.250 nan 0.000 0.442 249 K N 0.508 120.603 120.400 -0.508 0.000 2.057 249 K HA -0.165 4.156 4.320 0.002 0.000 0.207 249 K C 1.639 177.692 176.600 -0.911 0.000 1.049 249 K CA 1.380 57.243 56.287 -0.706 0.000 0.931 249 K CB 0.055 32.185 32.500 -0.617 0.000 0.714 249 K HN 0.323 nan 8.250 nan 0.000 0.440 250 H N -0.970 117.742 119.070 -0.597 0.000 2.563 250 H HA 0.125 4.681 4.556 0.000 0.000 0.264 250 H C 1.683 176.790 175.328 -0.367 0.000 0.957 250 H CA 0.777 56.536 56.048 -0.482 0.000 1.173 250 H CB 0.614 30.044 29.762 -0.553 0.000 1.420 250 H HN 0.241 nan 8.280 nan 0.000 0.551 251 I N -1.273 119.122 120.570 -0.292 0.000 3.443 251 I HA 0.029 4.200 4.170 0.002 0.000 0.277 251 I C -0.024 176.052 176.117 -0.068 0.000 1.169 251 I CA 0.207 61.423 61.300 -0.140 0.000 1.419 251 I CB 0.507 38.448 38.000 -0.098 0.000 1.331 251 I HN 0.161 nan 8.210 nan 0.000 0.458 252 H N 0.000 119.011 119.070 -0.098 0.000 2.539 252 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 252 H CA 0.000 55.996 56.048 -0.086 0.000 1.023 252 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 252 H HN 0.000 nan 8.280 nan 0.000 0.496