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_d DATA FIRST_RESID 201 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 0.000 176.299 176.300 -0.002 0.000 1.140 201 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 201 M CB 0.000 32.600 32.600 0.000 0.000 1.302 202 V N 3.790 123.702 119.914 -0.003 0.000 2.250 202 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 202 V C 0.805 176.896 176.094 -0.005 0.000 1.065 202 V CA 1.999 64.296 62.300 -0.006 0.000 1.039 202 V CB -0.400 31.418 31.823 -0.007 0.000 0.647 202 V HN 0.680 nan 8.190 nan 0.000 0.446 203 I N -0.166 120.402 120.570 -0.003 0.000 2.448 203 I HA 0.570 4.740 4.170 -0.000 0.000 0.281 203 I C -0.112 176.006 176.117 0.002 0.000 1.027 203 I CA -0.304 60.995 61.300 -0.001 0.000 1.111 203 I CB 1.366 39.365 38.000 -0.001 0.000 1.236 203 I HN 0.160 nan 8.210 nan 0.000 0.452 204 A N 4.000 126.821 122.820 0.002 0.000 2.264 204 A HA 0.496 4.816 4.320 -0.000 0.000 0.304 204 A C 1.228 178.815 177.584 0.005 0.000 1.100 204 A CA -0.288 51.751 52.037 0.003 0.000 0.839 204 A CB 0.680 19.681 19.000 0.002 0.000 1.121 204 A HN 0.716 nan 8.150 nan 0.000 0.496 205 T N 0.903 115.461 114.554 0.006 0.000 2.685 205 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 205 T C 1.355 176.059 174.700 0.007 0.000 1.034 205 T CA 2.401 64.506 62.100 0.007 0.000 1.149 205 T CB -0.492 68.380 68.868 0.007 0.000 0.860 205 T HN 0.923 nan 8.240 nan 0.000 0.449 206 D N 1.275 121.678 120.400 0.005 0.000 2.309 206 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 206 D C 1.339 177.641 176.300 0.004 0.000 0.968 206 D CA 0.791 54.794 54.000 0.004 0.000 0.882 206 D CB -0.426 40.376 40.800 0.003 0.000 0.918 206 D HN 0.277 nan 8.370 nan 0.000 0.503 207 D N -0.282 120.121 120.400 0.004 0.000 2.289 207 D HA 0.054 4.694 4.640 -0.000 0.000 0.207 207 D C 1.985 178.289 176.300 0.006 0.000 0.966 207 D CA 0.375 54.377 54.000 0.003 0.000 0.868 207 D CB 0.278 41.079 40.800 0.002 0.000 0.943 207 D HN 0.337 nan 8.370 nan 0.000 0.514 208 L N 0.056 121.285 121.223 0.009 0.000 2.357 208 L HA 0.189 4.529 4.340 -0.000 0.000 0.211 208 L C 0.698 177.576 176.870 0.014 0.000 1.075 208 L CA 0.273 55.121 54.840 0.014 0.000 0.830 208 L CB 0.206 42.275 42.059 0.016 0.000 0.996 208 L HN -0.044 nan 8.230 nan 0.000 0.467 209 E N -0.301 119.906 120.200 0.011 0.000 2.366 209 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 209 E C -1.102 175.503 176.600 0.008 0.000 0.923 209 E CA -0.800 55.607 56.400 0.011 0.000 0.761 209 E CB 2.105 31.812 29.700 0.012 0.000 1.231 209 E HN -0.056 nan 8.360 nan 0.000 0.443 210 T N -1.181 113.378 114.554 0.007 0.000 2.906 210 T HA 0.408 4.758 4.350 -0.000 0.000 0.295 210 T C -0.023 174.680 174.700 0.006 0.000 1.075 210 T CA -0.759 61.344 62.100 0.006 0.000 1.005 210 T CB 1.420 70.291 68.868 0.005 0.000 1.136 210 T HN 0.367 nan 8.240 nan 0.000 0.498 211 T N 1.704 116.261 114.554 0.005 0.000 2.905 211 T HA 0.062 4.412 4.350 -0.000 0.000 0.299 211 T C 0.754 175.457 174.700 0.005 0.000 1.024 211 T CA -0.163 61.940 62.100 0.005 0.000 1.151 211 T CB -0.448 68.422 68.868 0.004 0.000 0.987 211 T HN 0.964 nan 8.240 nan 0.000 0.535 212 C N 8.543 127.846 119.300 0.005 0.000 2.627 212 C HA 0.237 4.697 4.460 -0.000 0.000 0.404 212 C C -0.539 174.453 174.990 0.004 0.000 1.340 212 C CA -1.887 57.134 59.018 0.005 0.000 1.758 212 C CB -0.193 27.551 27.740 0.005 0.000 2.501 212 C HN 0.677 nan 8.230 nan 0.000 0.588 213 P HA -0.056 nan 4.420 nan 0.000 0.242 213 P C 0.771 178.072 177.300 0.003 0.000 1.197 213 P CA 1.205 64.307 63.100 0.003 0.000 0.765 213 P CB -0.225 31.477 31.700 0.003 0.000 0.936 214 N N -0.183 118.519 118.700 0.003 0.000 2.432 214 N HA -0.039 4.701 4.740 -0.000 0.000 0.174 214 N C 1.336 176.848 175.510 0.003 0.000 1.037 214 N CA 0.749 53.801 53.050 0.003 0.000 0.892 214 N CB 0.321 38.810 38.487 0.003 0.000 1.049 214 N HN 0.160 nan 8.380 nan 0.000 0.442 215 C N -1.559 117.743 119.300 0.003 0.000 3.559 215 C HA 0.446 4.905 4.460 -0.000 0.000 0.314 215 C C 0.767 175.758 174.990 0.003 0.000 1.419 215 C CA -0.390 58.629 59.018 0.003 0.000 1.775 215 C CB -0.725 27.017 27.740 0.003 0.000 2.430 215 C HN 0.502 nan 8.230 nan 0.000 0.686 216 N N 0.825 119.527 118.700 0.003 0.000 2.741 216 N HA -0.072 4.668 4.740 -0.000 0.000 0.251 216 N C 0.923 176.435 175.510 0.003 0.000 1.112 216 N CA 1.851 54.903 53.050 0.003 0.000 0.750 216 N CB -1.359 37.129 38.487 0.002 0.000 1.119 216 N HN 1.758 nan 8.380 nan 0.000 0.561 217 G N -2.983 105.819 108.800 0.004 0.000 2.253 217 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.209 217 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.209 217 G C 0.903 175.805 174.900 0.004 0.000 0.997 217 G CA 0.829 45.931 45.100 0.004 0.000 0.640 217 G HN 1.388 nan 8.290 nan 0.000 0.496 218 S N 0.542 116.244 115.700 0.003 0.000 2.447 218 S HA 0.329 4.799 4.470 -0.000 0.000 0.233 218 S C 2.473 177.075 174.600 0.003 0.000 1.006 218 S CA 1.796 59.998 58.200 0.003 0.000 0.957 218 S CB -0.297 62.904 63.200 0.003 0.000 0.773 218 S HN 2.426 nan 8.310 nan 0.000 0.507 219 G N 1.186 109.988 108.800 0.004 0.000 2.168 219 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.263 219 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.263 219 G C 0.099 175.002 174.900 0.004 0.000 0.977 219 G CA 0.393 45.495 45.100 0.004 0.000 0.659 219 G HN 0.584 nan 8.290 nan 0.000 0.533 220 R N -0.168 120.334 120.500 0.003 0.000 2.854 220 R HA 0.736 5.076 4.340 -0.000 0.000 0.271 220 R C -0.228 176.074 176.300 0.003 0.000 0.996 220 R CA -0.886 55.216 56.100 0.003 0.000 0.961 220 R CB 1.510 31.811 30.300 0.003 0.000 1.182 220 R HN 0.389 nan 8.270 nan 0.000 0.479 221 E N 1.507 121.709 120.200 0.003 0.000 3.711 221 E HA 0.086 4.436 4.350 -0.000 0.000 0.267 221 E C -0.856 175.745 176.600 0.002 0.000 1.198 221 E CA -0.166 56.235 56.400 0.003 0.000 1.150 221 E CB 0.455 30.156 29.700 0.003 0.000 1.297 221 E HN 0.318 nan 8.360 nan 0.000 0.399 222 E N 1.786 121.988 120.200 0.002 0.000 2.892 222 E HA -0.109 4.241 4.350 -0.000 0.000 0.273 222 E C -1.505 175.096 176.600 0.002 0.000 0.921 222 E CA -0.086 56.315 56.400 0.002 0.000 0.968 222 E CB 0.358 30.059 29.700 0.002 0.000 0.941 222 E HN 0.432 nan 8.360 nan 0.000 0.492 223 P HA 0.111 nan 4.420 nan 0.000 0.257 223 P C -0.133 177.168 177.300 0.002 0.000 1.325 223 P CA 0.350 63.451 63.100 0.002 0.000 0.850 223 P CB 0.723 32.424 31.700 0.002 0.000 1.324 224 E N 1.296 121.498 120.200 0.002 0.000 2.243 224 E HA 0.391 4.741 4.350 -0.000 0.000 0.260 224 E C -2.539 174.062 176.600 0.003 0.000 0.985 224 E CA -2.528 53.873 56.400 0.002 0.000 0.858 224 E CB 0.800 30.502 29.700 0.002 0.000 1.210 224 E HN 0.096 nan 8.360 nan 0.000 0.411 225 P HA 0.007 nan 4.420 nan 0.000 0.271 225 P C 0.183 177.485 177.300 0.003 0.000 1.216 225 P CA -0.294 62.808 63.100 0.003 0.000 0.776 225 P CB 0.531 32.233 31.700 0.003 0.000 0.881 226 C N 5.952 125.254 119.300 0.004 0.000 2.648 226 C HA 0.095 4.555 4.460 -0.000 0.000 0.406 226 C C -0.963 174.030 174.990 0.004 0.000 1.406 226 C CA -1.149 57.872 59.018 0.004 0.000 1.610 226 C CB -1.268 26.474 27.740 0.004 0.000 2.451 226 C HN 0.439 nan 8.230 nan 0.000 0.608 227 P HA -0.070 nan 4.420 nan 0.000 0.228 227 P C 1.228 178.531 177.300 0.005 0.000 1.151 227 P CA 1.207 64.310 63.100 0.005 0.000 0.770 227 P CB -0.019 31.684 31.700 0.004 0.000 0.786 228 K N -0.274 120.129 120.400 0.005 0.000 2.242 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.200 228 K C 1.093 177.697 176.600 0.007 0.000 1.050 228 K CA 1.167 57.458 56.287 0.006 0.000 0.981 228 K CB 0.068 32.572 32.500 0.005 0.000 0.795 228 K HN 0.230 nan 8.250 nan 0.000 0.477 229 C N -0.178 119.126 119.300 0.007 0.000 3.125 229 C HA 0.410 4.870 4.460 -0.000 0.000 0.284 229 C C 0.669 175.663 174.990 0.008 0.000 1.386 229 C CA -0.875 58.147 59.018 0.008 0.000 1.763 229 C CB -0.821 26.924 27.740 0.007 0.000 2.377 229 C HN 0.527 nan 8.230 nan 0.000 0.620 230 L N 1.725 122.953 121.223 0.007 0.000 3.858 230 L HA -0.076 4.264 4.340 -0.000 0.000 0.425 230 L C 1.269 178.143 176.870 0.006 0.000 1.177 230 L CA 1.486 56.330 54.840 0.006 0.000 0.943 230 L CB -1.474 40.589 42.059 0.007 0.000 1.861 230 L HN 1.492 nan 8.230 nan 0.000 0.985 231 G N -1.557 107.246 108.800 0.005 0.000 2.143 231 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.249 231 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.249 231 G C 1.018 175.921 174.900 0.005 0.000 0.981 231 G CA 0.493 45.596 45.100 0.005 0.000 0.665 231 G HN 0.560 nan 8.290 nan 0.000 0.528 232 K N -0.293 120.110 120.400 0.006 0.000 2.314 232 K HA 0.371 4.691 4.320 -0.000 0.000 0.198 232 K C 2.081 178.685 176.600 0.006 0.000 1.045 232 K CA 0.722 57.013 56.287 0.007 0.000 0.988 232 K CB 0.063 32.568 32.500 0.008 0.000 0.783 232 K HN 1.280 nan 8.250 nan 0.000 0.484 233 G N 1.325 110.129 108.800 0.006 0.000 2.179 233 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.260 233 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.260 233 G C 0.078 174.981 174.900 0.006 0.000 0.977 233 G CA 0.362 45.465 45.100 0.005 0.000 0.641 233 G HN 0.281 nan 8.290 nan 0.000 0.533 234 V N -1.580 118.338 119.914 0.007 0.000 3.114 234 V HA 0.907 5.027 4.120 -0.000 0.000 0.308 234 V C -0.018 176.082 176.094 0.009 0.000 1.168 234 V CA -0.982 61.322 62.300 0.008 0.000 1.015 234 V CB 2.188 34.016 31.823 0.008 0.000 1.050 234 V HN 1.204 nan 8.190 nan 0.000 0.433 235 I N 0.175 120.751 120.570 0.009 0.000 2.785 235 I HA 0.752 4.922 4.170 -0.000 0.000 0.302 235 I C -0.969 175.155 176.117 0.012 0.000 1.069 235 I CA -1.151 60.155 61.300 0.010 0.000 1.045 235 I CB 1.964 39.969 38.000 0.009 0.000 1.236 235 I HN 0.552 nan 8.210 nan 0.000 0.429 236 L N 3.303 124.534 121.223 0.015 0.000 2.439 236 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 236 L C 1.052 177.930 176.870 0.013 0.000 1.179 236 L CA 0.516 55.366 54.840 0.017 0.000 0.828 236 L CB 1.070 43.143 42.059 0.024 0.000 1.106 236 L HN 0.937 nan 8.230 nan 0.000 0.467 237 T N -0.961 113.601 114.554 0.013 0.000 2.814 237 T HA 0.536 4.886 4.350 -0.000 0.000 0.284 237 T C 1.177 175.882 174.700 0.009 0.000 0.998 237 T CA -0.153 61.952 62.100 0.009 0.000 0.935 237 T CB 0.741 69.613 68.868 0.007 0.000 1.167 237 T HN 0.560 nan 8.240 nan 0.000 0.545 238 A N -0.055 122.767 122.820 0.004 0.000 1.898 238 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 238 A C 2.392 179.978 177.584 0.004 0.000 1.181 238 A CA 1.916 53.953 52.037 0.000 0.000 0.620 238 A CB -1.320 17.676 19.000 -0.006 0.000 0.819 238 A HN 0.863 nan 8.150 nan 0.000 0.442 239 Q N 0.072 119.874 119.800 0.004 0.000 2.124 239 Q HA -0.027 4.312 4.340 -0.000 0.000 0.202 239 Q C 1.858 177.869 176.000 0.018 0.000 0.977 239 Q CA 2.129 57.935 55.803 0.005 0.000 0.850 239 Q CB -0.926 27.812 28.738 0.001 0.000 0.901 239 Q HN 0.486 nan 8.270 nan 0.000 0.429 240 G N -0.669 108.144 108.800 0.022 0.000 2.402 240 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 240 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 240 G C 1.552 176.482 174.900 0.050 0.000 1.162 240 G CA 0.821 45.941 45.100 0.033 0.000 0.777 240 G HN 0.445 nan 8.290 nan 0.000 0.539 241 S N -0.048 115.678 115.700 0.043 0.000 2.368 241 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 241 S C 2.508 177.162 174.600 0.090 0.000 1.030 241 S CA 2.248 60.483 58.200 0.059 0.000 0.999 241 S CB -0.602 62.617 63.200 0.032 0.000 0.844 241 S HN 0.358 nan 8.310 nan 0.000 0.459 242 T N 2.644 117.235 114.554 0.061 0.000 2.708 242 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 242 T C 1.720 176.509 174.700 0.149 0.000 1.037 242 T CA 1.519 63.663 62.100 0.073 0.000 1.146 242 T CB -0.351 68.528 68.868 0.019 0.000 0.865 242 T HN 0.324 nan 8.240 nan 0.000 0.435 243 L N 0.253 121.547 121.223 0.119 0.000 2.072 243 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 243 L C 2.523 179.519 176.870 0.210 0.000 1.079 243 L CA 0.861 55.798 54.840 0.162 0.000 0.752 243 L CB -0.494 41.623 42.059 0.096 0.000 0.906 243 L HN 0.234 nan 8.230 nan 0.000 0.436 244 L N -0.611 120.701 121.223 0.148 0.000 2.017 244 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 244 L C 2.831 179.775 176.870 0.123 0.000 1.073 244 L CA 1.436 56.343 54.840 0.113 0.000 0.745 244 L CB -0.568 41.541 42.059 0.083 0.000 0.894 244 L HN 0.441 nan 8.230 nan 0.000 0.432 245 H N -0.598 118.518 119.070 0.077 0.000 2.319 245 H HA -0.293 4.263 4.556 -0.000 0.000 0.299 245 H C 2.154 177.540 175.328 0.097 0.000 1.092 245 H CA 2.425 58.511 56.048 0.064 0.000 1.302 245 H CB -0.323 29.479 29.762 0.067 0.000 1.373 245 H HN 0.419 nan 8.280 nan 0.000 0.497 246 F N 1.393 121.445 119.950 0.170 0.000 2.095 246 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 246 F C 2.412 178.279 175.800 0.112 0.000 1.104 246 F CA 1.234 59.332 58.000 0.163 0.000 1.232 246 F CB -0.522 38.553 39.000 0.124 0.000 0.987 246 F HN 0.064 nan 8.300 nan 0.000 0.475 247 I N 0.803 121.340 120.570 -0.055 0.000 2.179 247 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 247 I C 2.268 178.260 176.117 -0.208 0.000 1.088 247 I CA 1.546 62.738 61.300 -0.179 0.000 1.357 247 I CB -1.407 36.590 38.000 -0.005 0.000 1.051 247 I HN 0.228 nan 8.210 nan 0.000 0.409 248 K N 0.615 120.908 120.400 -0.179 0.000 2.097 248 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 248 K C 2.114 178.478 176.600 -0.393 0.000 1.049 248 K CA 1.151 57.306 56.287 -0.220 0.000 0.933 248 K CB -0.123 32.269 32.500 -0.180 0.000 0.717 248 K HN 0.222 nan 8.250 nan 0.000 0.442 249 K N 0.403 120.516 120.400 -0.479 0.000 2.097 249 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 249 K C 1.633 177.747 176.600 -0.810 0.000 1.050 249 K CA 1.294 57.188 56.287 -0.655 0.000 0.938 249 K CB 0.089 32.247 32.500 -0.571 0.000 0.718 249 K HN 0.316 nan 8.250 nan 0.000 0.442 250 H N -0.823 117.933 119.070 -0.523 0.000 2.562 250 H HA 0.112 4.668 4.556 -0.000 0.000 0.267 250 H C 1.788 176.995 175.328 -0.201 0.000 0.959 250 H CA 0.882 56.703 56.048 -0.379 0.000 1.204 250 H CB 0.584 30.060 29.762 -0.477 0.000 1.430 250 H HN 0.227 nan 8.280 nan 0.000 0.545 251 I N -1.128 119.376 120.570 -0.110 0.000 3.445 251 I HA -0.043 4.127 4.170 -0.000 0.000 0.288 251 I C 0.724 176.927 176.117 0.143 0.000 1.198 251 I CA 0.389 61.702 61.300 0.021 0.000 1.417 251 I CB 0.303 38.292 38.000 -0.019 0.000 1.205 251 I HN 0.153 nan 8.210 nan 0.000 0.448 252 H N -0.306 118.704 119.070 -0.099 0.000 4.668 252 H HA -0.206 4.350 4.556 -0.000 0.000 0.095 252 H C 0.713 176.001 175.328 -0.067 0.000 0.599 252 H CA 1.590 57.583 56.048 -0.091 0.000 1.148 252 H CB -0.715 29.000 29.762 -0.079 0.000 0.502 252 H HN 0.486 nan 8.280 nan 0.000 0.702 253 E N 0.000 120.234 120.200 0.056 0.000 0.000 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 253 E CA 0.000 56.412 56.400 0.020 0.000 0.000 253 E CB 0.000 29.712 29.700 0.021 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000