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 2pnx_1_A DATA FIRST_RESID 195 DATA SEQUENCE EPTYCLCHQV SYGEMIGCDN PDCSIEWFHF ACVGLTTKPR GKWFCPRCSQ DATA SEQUENCE E 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 195 E HA 0.000 nan 4.350 nan 0.000 0.291 195 E C 0.000 176.604 176.600 0.006 0.000 1.382 195 E CA 0.000 56.414 56.400 0.024 0.000 0.976 195 E CB 0.000 29.706 29.700 0.010 0.000 0.812 196 P HA 0.215 nan 4.420 nan 0.000 0.269 196 P C -0.332 176.863 177.300 -0.174 0.000 1.209 196 P CA 0.222 63.246 63.100 -0.128 0.000 0.776 196 P CB 1.107 32.720 31.700 -0.145 0.000 0.876 197 T N -0.743 113.618 114.554 -0.321 0.000 2.942 197 T HA 0.698 5.047 4.350 -0.001 0.000 0.289 197 T C -0.639 173.751 174.700 -0.517 0.000 1.044 197 T CA -0.485 61.502 62.100 -0.189 0.000 1.023 197 T CB 1.187 70.055 68.868 -0.000 0.000 1.123 197 T HN 0.414 nan 8.240 nan 0.000 0.512 198 Y N -1.353 118.924 120.300 -0.037 0.000 2.896 198 Y HA 0.631 5.181 4.550 -0.001 0.000 0.317 198 Y C 0.753 176.478 175.900 -0.292 0.000 1.444 198 Y CA -1.025 56.968 58.100 -0.178 0.000 1.084 198 Y CB 0.666 38.993 38.460 -0.222 0.000 1.382 198 Y HN 1.277 nan 8.280 nan 0.000 0.471 199 C N -0.142 118.963 119.300 -0.325 0.000 0.168 199 C HA -0.252 4.207 4.460 -0.001 0.000 0.017 199 C C 1.556 176.330 174.990 -0.360 0.000 0.171 199 C CA -0.094 58.674 59.018 -0.417 0.000 0.499 199 C CB -1.133 26.540 27.740 -0.112 0.000 3.212 199 C HN 0.854 nan 8.230 nan 0.000 1.118 200 L N 1.388 122.572 121.223 -0.064 0.000 2.478 200 L HA 0.006 4.345 4.340 -0.001 0.000 0.223 200 L C 2.173 178.985 176.870 -0.096 0.000 1.140 200 L CA 1.521 56.321 54.840 -0.066 0.000 0.842 200 L CB -0.458 41.711 42.059 0.182 0.000 0.953 200 L HN 0.953 nan 8.230 nan 0.000 0.452 201 C N -3.091 116.214 119.300 0.008 0.000 2.673 201 C HA 0.151 4.610 4.460 -0.001 0.000 0.264 201 C C 1.179 176.285 174.990 0.194 0.000 1.304 201 C CA -0.481 58.628 59.018 0.152 0.000 1.727 201 C CB -0.876 26.995 27.740 0.219 0.000 1.932 201 C HN 0.601 nan 8.230 nan 0.000 0.563 202 H N 0.636 119.793 119.070 0.146 0.000 2.770 202 H HA -0.101 4.454 4.556 -0.001 0.000 0.309 202 H C -0.316 175.091 175.328 0.132 0.000 1.206 202 H CA 1.519 57.626 56.048 0.098 0.000 1.147 202 H CB -1.601 28.196 29.762 0.058 0.000 1.422 202 H HN 0.675 nan 8.280 nan 0.000 0.420 203 Q N -0.028 119.943 119.800 0.286 0.000 2.306 203 Q HA 0.528 4.867 4.340 -0.001 0.000 0.269 203 Q C 1.147 177.358 176.000 0.351 0.000 1.053 203 Q CA -0.651 55.331 55.803 0.298 0.000 0.879 203 Q CB 2.013 30.940 28.738 0.316 0.000 1.344 203 Q HN 0.182 nan 8.270 nan 0.000 0.464 204 V N -1.155 118.942 119.914 0.305 0.000 3.287 204 V HA 0.235 4.354 4.120 -0.001 0.000 0.306 204 V C 0.618 176.973 176.094 0.435 0.000 1.103 204 V CA -0.635 61.851 62.300 0.310 0.000 1.159 204 V CB 0.665 32.616 31.823 0.214 0.000 1.036 204 V HN 0.738 nan 8.190 nan 0.000 0.487 205 S N 2.441 118.335 115.700 0.323 0.000 2.562 205 S HA 0.515 4.984 4.470 -0.001 0.000 0.281 205 S C -0.675 174.060 174.600 0.225 0.000 1.333 205 S CA 0.115 58.402 58.200 0.145 0.000 1.052 205 S CB -0.332 62.806 63.200 -0.103 0.000 0.884 205 S HN 1.626 nan 8.310 nan 0.000 0.506 206 Y N 0.741 121.136 120.300 0.159 0.000 2.573 206 Y HA 0.584 5.133 4.550 -0.001 0.000 0.328 206 Y C 0.045 175.965 175.900 0.035 0.000 1.170 206 Y CA -0.694 57.435 58.100 0.049 0.000 1.078 206 Y CB 0.226 38.686 38.460 0.000 0.000 1.341 206 Y HN 1.191 nan 8.280 nan 0.000 0.459 207 G N 1.780 110.678 108.800 0.164 0.000 2.601 207 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.261 207 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.261 207 G C -0.658 174.136 174.900 -0.177 0.000 1.289 207 G CA 0.136 45.249 45.100 0.021 0.000 0.920 207 G HN 1.017 nan 8.290 nan 0.000 0.571 208 E N 0.320 120.300 120.200 -0.366 0.000 2.313 208 E HA 0.443 4.792 4.350 -0.001 0.000 0.276 208 E C 0.379 176.628 176.600 -0.584 0.000 1.031 208 E CA -0.164 55.822 56.400 -0.689 0.000 0.857 208 E CB 0.591 29.438 29.700 -1.421 0.000 1.040 208 E HN 0.328 nan 8.360 nan 0.000 0.408 209 M N 2.910 122.325 119.600 -0.309 0.000 2.528 209 M HA 0.480 4.959 4.480 -0.001 0.000 0.321 209 M C -0.392 176.132 176.300 0.373 0.000 1.153 209 M CA -0.770 54.545 55.300 0.026 0.000 0.951 209 M CB 1.603 34.137 32.600 -0.109 0.000 1.705 209 M HN 0.522 nan 8.290 nan 0.000 0.451 210 I N 0.656 121.479 120.570 0.423 0.000 2.509 210 I HA 0.741 4.910 4.170 -0.001 0.000 0.293 210 I C -0.168 175.956 176.117 0.013 0.000 1.020 210 I CA -0.366 61.034 61.300 0.166 0.000 1.088 210 I CB 1.987 39.725 38.000 -0.436 0.000 1.267 210 I HN 0.767 nan 8.210 nan 0.000 0.430 211 G N 5.830 114.389 108.800 -0.402 0.000 2.348 211 G HA2 0.371 4.330 3.960 -0.001 0.000 0.312 211 G HA3 0.371 4.330 3.960 -0.001 0.000 0.312 211 G C -0.848 173.921 174.900 -0.217 0.000 1.126 211 G CA -0.408 44.122 45.100 -0.949 0.000 0.865 211 G HN 0.758 nan 8.290 nan 0.000 0.474 212 C N 2.121 121.387 119.300 -0.056 0.000 2.593 212 C HA 0.282 4.741 4.460 -0.001 0.000 0.409 212 C C 0.954 175.784 174.990 -0.265 0.000 1.304 212 C CA -0.558 58.447 59.018 -0.021 0.000 2.007 212 C CB 0.136 27.910 27.740 0.056 0.000 2.614 212 C HN 0.764 nan 8.230 nan 0.000 0.585 213 D N 2.605 122.676 120.400 -0.549 0.000 2.319 213 D HA 0.045 4.685 4.640 -0.001 0.000 0.230 213 D C 0.087 176.188 176.300 -0.330 0.000 1.094 213 D CA 0.537 54.193 54.000 -0.573 0.000 0.856 213 D CB -0.161 40.158 40.800 -0.802 0.000 0.915 213 D HN 0.651 nan 8.370 nan 0.000 0.517 214 N N 1.774 120.408 118.700 -0.110 0.000 2.420 214 N HA 0.066 4.805 4.740 -0.001 0.000 0.249 214 N C -1.551 173.989 175.510 0.049 0.000 1.033 214 N CA -1.741 51.410 53.050 0.168 0.000 0.944 214 N CB 1.592 40.225 38.487 0.243 0.000 1.113 214 N HN -0.151 nan 8.380 nan 0.000 0.502 215 P HA -0.062 nan 4.420 nan 0.000 0.223 215 P C -0.391 176.929 177.300 0.034 0.000 1.144 215 P CA 0.988 64.103 63.100 0.025 0.000 0.783 215 P CB 0.455 32.172 31.700 0.030 0.000 0.771 216 D N -1.016 119.410 120.400 0.044 0.000 2.342 216 D HA 0.021 4.661 4.640 -0.001 0.000 0.221 216 D C 0.427 176.755 176.300 0.047 0.000 1.101 216 D CA -0.186 53.838 54.000 0.040 0.000 0.837 216 D CB -0.808 40.013 40.800 0.034 0.000 0.938 216 D HN 0.130 nan 8.370 nan 0.000 0.508 217 C N 2.069 121.401 119.300 0.054 0.000 2.611 217 C HA 0.058 4.518 4.460 -0.001 0.000 0.416 217 C C 2.200 177.231 174.990 0.068 0.000 1.366 217 C CA 0.168 59.230 59.018 0.073 0.000 1.761 217 C CB -0.217 27.577 27.740 0.090 0.000 2.619 217 C HN 0.379 nan 8.230 nan 0.000 0.606 218 S N 4.008 119.754 115.700 0.076 0.000 2.603 218 S HA 0.092 4.561 4.470 -0.001 0.000 0.220 218 S C 1.108 175.736 174.600 0.047 0.000 0.967 218 S CA 0.521 58.757 58.200 0.061 0.000 0.920 218 S CB -0.166 63.072 63.200 0.064 0.000 0.773 218 S HN 0.827 nan 8.310 nan 0.000 0.529 219 I N 0.063 120.657 120.570 0.041 0.000 3.812 219 I HA 0.163 4.333 4.170 -0.001 0.000 0.292 219 I C 1.373 177.432 176.117 -0.097 0.000 1.206 219 I CA 0.389 61.630 61.300 -0.099 0.000 1.370 219 I CB -0.038 37.784 38.000 -0.297 0.000 1.328 219 I HN 0.202 nan 8.210 nan 0.000 0.453 220 E N -0.484 119.707 120.200 -0.014 0.000 4.908 220 E HA -0.277 4.072 4.350 -0.001 0.000 0.164 220 E C -0.404 176.007 176.600 -0.316 0.000 1.196 220 E CA 1.977 58.326 56.400 -0.085 0.000 2.347 220 E CB -0.969 28.745 29.700 0.024 0.000 1.786 220 E HN 0.415 nan 8.360 nan 0.000 0.456 221 W N -0.334 120.886 121.300 -0.134 0.000 2.819 221 W HA 0.682 5.342 4.660 -0.001 0.000 0.337 221 W C -0.643 175.572 176.519 -0.507 0.000 1.077 221 W CA -0.604 56.641 57.345 -0.167 0.000 1.226 221 W CB 1.058 30.294 29.460 -0.373 0.000 1.419 221 W HN -0.086 nan 8.180 nan 0.000 0.502 222 F N 1.174 121.178 119.950 0.091 0.000 2.599 222 F HA 0.350 4.876 4.527 -0.001 0.000 0.311 222 F C 0.309 176.034 175.800 -0.126 0.000 1.076 222 F CA -1.425 56.551 58.000 -0.039 0.000 0.937 222 F CB 1.300 40.364 39.000 0.106 0.000 1.282 222 F HN 0.135 nan 8.300 nan 0.000 0.460 223 H N 2.731 121.893 119.070 0.153 0.000 2.683 223 H HA 0.150 4.706 4.556 -0.001 0.000 0.339 223 H C 1.008 176.457 175.328 0.202 0.000 1.081 223 H CA 0.170 56.219 56.048 0.002 0.000 1.432 223 H CB 0.714 30.340 29.762 -0.228 0.000 1.462 223 H HN 0.697 nan 8.280 nan 0.000 0.557 224 F N 1.717 121.689 119.950 0.036 0.000 2.043 224 F HA -0.354 4.172 4.527 -0.001 0.000 0.297 224 F C 2.622 178.444 175.800 0.036 0.000 1.118 224 F CA 1.187 59.177 58.000 -0.016 0.000 1.202 224 F CB -0.085 38.899 39.000 -0.027 0.000 0.965 224 F HN 0.648 nan 8.300 nan 0.000 0.482 225 A N -1.043 121.951 122.820 0.291 0.000 1.978 225 A HA -0.240 4.079 4.320 -0.001 0.000 0.220 225 A C 2.078 179.768 177.584 0.177 0.000 1.170 225 A CA 1.736 53.890 52.037 0.196 0.000 0.636 225 A CB -1.489 17.624 19.000 0.189 0.000 0.810 225 A HN 0.569 nan 8.150 nan 0.000 0.448 226 C N -1.019 118.418 119.300 0.228 0.000 2.432 226 C HA 0.021 4.480 4.460 -0.001 0.000 0.282 226 C C 2.021 177.125 174.990 0.191 0.000 1.388 226 C CA 1.099 60.254 59.018 0.228 0.000 1.777 226 C CB -1.138 26.792 27.740 0.316 0.000 1.882 226 C HN 0.644 nan 8.230 nan 0.000 0.520 227 V N -1.758 118.250 119.914 0.158 0.000 3.121 227 V HA 0.569 4.689 4.120 -0.001 0.000 0.344 227 V C 1.121 177.252 176.094 0.061 0.000 1.390 227 V CA 0.420 62.790 62.300 0.117 0.000 1.177 227 V CB -0.957 30.948 31.823 0.137 0.000 1.163 227 V HN 0.485 nan 8.190 nan 0.000 0.484 228 G N 1.157 109.992 108.800 0.059 0.000 2.249 228 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.273 228 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.273 228 G C -0.207 174.680 174.900 -0.022 0.000 1.036 228 G CA 0.884 46.004 45.100 0.033 0.000 0.824 228 G HN 0.626 nan 8.290 nan 0.000 0.504 229 L N -1.060 120.115 121.223 -0.079 0.000 2.334 229 L HA 0.677 5.016 4.340 -0.001 0.000 0.273 229 L C 1.273 178.111 176.870 -0.054 0.000 1.013 229 L CA -0.584 54.131 54.840 -0.209 0.000 0.816 229 L CB 2.037 43.719 42.059 -0.628 0.000 1.278 229 L HN 0.124 nan 8.230 nan 0.000 0.431 230 T N -1.592 112.946 114.554 -0.027 0.000 3.019 230 T HA 0.086 4.435 4.350 -0.001 0.000 0.247 230 T C 0.386 175.194 174.700 0.180 0.000 0.992 230 T CA 0.369 62.539 62.100 0.117 0.000 1.036 230 T CB 0.568 69.475 68.868 0.065 0.000 1.063 230 T HN 0.758 nan 8.240 nan 0.000 0.476 231 T N 1.179 115.746 114.554 0.022 0.000 2.907 231 T HA 0.590 4.939 4.350 -0.001 0.000 0.292 231 T C -0.832 173.769 174.700 -0.165 0.000 1.043 231 T CA -1.175 60.956 62.100 0.052 0.000 1.003 231 T CB 2.003 70.888 68.868 0.029 0.000 1.084 231 T HN 0.293 nan 8.240 nan 0.000 0.483 232 K N 2.054 122.405 120.400 -0.083 0.000 2.401 232 K HA 0.401 4.721 4.320 -0.001 0.000 0.278 232 K C -2.112 174.376 176.600 -0.186 0.000 1.018 232 K CA -1.114 55.028 56.287 -0.242 0.000 0.981 232 K CB -0.258 32.233 32.500 -0.015 0.000 0.933 232 K HN 0.431 nan 8.250 nan 0.000 0.477 233 P HA 0.129 nan 4.420 nan 0.000 0.276 233 P C -1.037 176.227 177.300 -0.060 0.000 1.244 233 P CA -0.652 62.376 63.100 -0.120 0.000 0.801 233 P CB 0.869 32.510 31.700 -0.098 0.000 1.006 234 R N 0.299 120.788 120.500 -0.018 0.000 2.410 234 R HA 0.541 4.880 4.340 -0.001 0.000 0.288 234 R C 0.607 176.918 176.300 0.018 0.000 1.051 234 R CA 1.239 57.339 56.100 -0.001 0.000 1.021 234 R CB -0.199 30.104 30.300 0.004 0.000 1.032 234 R HN 0.923 nan 8.270 nan 0.000 0.481 235 G N 2.424 111.234 108.800 0.017 0.000 2.741 235 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.222 235 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.222 235 G C -1.123 173.797 174.900 0.033 0.000 1.364 235 G CA -0.318 44.799 45.100 0.028 0.000 0.866 235 G HN 0.652 nan 8.290 nan 0.000 0.555 236 K N -1.083 119.337 120.400 0.034 0.000 2.355 236 K HA 0.371 4.691 4.320 -0.001 0.000 0.270 236 K C -0.442 176.179 176.600 0.035 0.000 1.003 236 K CA 0.425 56.701 56.287 -0.017 0.000 0.957 236 K CB 1.046 33.537 32.500 -0.015 0.000 0.939 236 K HN 0.603 nan 8.250 nan 0.000 0.482 237 W N 3.226 124.310 121.300 -0.361 0.000 2.998 237 W HA 0.423 5.083 4.660 -0.001 0.000 0.335 237 W C -1.890 174.287 176.519 -0.569 0.000 1.110 237 W CA -0.723 56.444 57.345 -0.297 0.000 1.230 237 W CB 0.951 30.265 29.460 -0.244 0.000 1.405 237 W HN 0.348 nan 8.180 nan 0.000 0.493 238 F N 5.864 125.223 119.950 -0.986 0.000 2.520 238 F HA 0.415 4.942 4.527 -0.001 0.000 0.322 238 F C 0.920 175.701 175.800 -1.698 0.000 1.103 238 F CA -0.997 56.405 58.000 -0.997 0.000 0.926 238 F CB 0.787 39.469 39.000 -0.529 0.000 1.154 238 F HN 0.557 nan 8.300 nan 0.000 0.453 239 C N 2.369 120.849 119.300 -1.367 0.000 2.705 239 C HA 0.289 4.748 4.460 -0.001 0.000 0.365 239 C C -1.330 173.292 174.990 -0.613 0.000 1.353 239 C CA -0.987 57.256 59.018 -1.292 0.000 2.339 239 C CB 0.710 27.774 27.740 -1.126 0.000 2.576 239 C HN 0.710 nan 8.230 nan 0.000 0.716 240 P HA -0.100 nan 4.420 nan 0.000 0.216 240 P C 1.926 179.158 177.300 -0.113 0.000 1.150 240 P CA 1.632 64.620 63.100 -0.188 0.000 0.837 240 P CB -0.187 31.461 31.700 -0.087 0.000 0.786 241 R N -0.676 119.784 120.500 -0.067 0.000 2.075 241 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 241 R C 1.613 177.895 176.300 -0.030 0.000 1.126 241 R CA 1.768 57.869 56.100 0.002 0.000 0.963 241 R CB -0.841 29.514 30.300 0.091 0.000 0.858 241 R HN 0.152 nan 8.270 nan 0.000 0.435 242 C N -0.098 119.166 119.300 -0.061 0.000 2.468 242 C HA 0.161 4.621 4.460 -0.001 0.000 0.277 242 C C 2.611 177.529 174.990 -0.120 0.000 1.400 242 C CA 0.386 59.369 59.018 -0.058 0.000 1.770 242 C CB -0.286 27.453 27.740 -0.002 0.000 1.905 242 C HN 0.530 nan 8.230 nan 0.000 0.519 243 S N 0.611 116.217 115.700 -0.157 0.000 2.395 243 S HA -0.068 4.401 4.470 -0.001 0.000 0.225 243 S C 0.959 175.480 174.600 -0.132 0.000 1.027 243 S CA 0.551 58.643 58.200 -0.180 0.000 0.965 243 S CB -0.261 62.818 63.200 -0.202 0.000 0.812 243 S HN 0.849 nan 8.310 nan 0.000 0.482 244 Q N 1.343 121.085 119.800 -0.097 0.000 2.396 244 Q HA 0.263 4.602 4.340 -0.001 0.000 0.221 244 Q C -0.216 175.748 176.000 -0.060 0.000 1.025 244 Q CA -0.619 55.144 55.803 -0.068 0.000 0.946 244 Q CB 0.408 29.119 28.738 -0.045 0.000 1.224 244 Q HN 0.065 nan 8.270 nan 0.000 0.539 245 E N 0.000 120.171 120.200 -0.048 0.000 2.725 245 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 245 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 245 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440