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 3c6w_1_C DATA FIRST_RESID 184 DATA SEQUENCE NEPTYCLCHQ VSYGEMIGCD NPDCPIEWFH FACVDLTTKP KGKWFCPRCV DATA SEQUENCE QE 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 184 N HA 0.000 nan 4.740 nan 0.000 0.220 184 N C 0.000 175.511 175.510 0.002 0.000 1.280 184 N CA 0.000 53.051 53.050 0.002 0.000 0.885 184 N CB 0.000 38.489 38.487 0.004 0.000 1.341 185 E N 2.182 122.389 120.200 0.012 0.000 2.331 185 E HA 0.339 4.687 4.350 -0.004 0.000 0.272 185 E C -2.054 174.547 176.600 0.001 0.000 1.036 185 E CA -1.299 55.113 56.400 0.020 0.000 0.864 185 E CB 0.650 30.375 29.700 0.043 0.000 1.035 185 E HN 0.192 nan 8.360 nan 0.000 0.408 186 P HA 0.012 nan 4.420 nan 0.000 0.270 186 P C -0.709 176.467 177.300 -0.206 0.000 1.223 186 P CA -0.179 62.829 63.100 -0.153 0.000 0.785 186 P CB 0.853 32.428 31.700 -0.208 0.000 0.923 187 T N -0.970 113.375 114.554 -0.349 0.000 2.932 187 T HA 0.710 5.057 4.350 -0.004 0.000 0.289 187 T C -0.726 173.650 174.700 -0.539 0.000 1.039 187 T CA -0.450 61.526 62.100 -0.207 0.000 1.024 187 T CB 1.085 69.955 68.868 0.002 0.000 1.090 187 T HN 0.386 nan 8.240 nan 0.000 0.496 188 Y N -1.219 119.060 120.300 -0.034 0.000 2.896 188 Y HA 0.664 5.212 4.550 -0.004 0.000 0.317 188 Y C 0.775 176.509 175.900 -0.276 0.000 1.444 188 Y CA -1.081 56.923 58.100 -0.159 0.000 1.084 188 Y CB 0.553 38.893 38.460 -0.199 0.000 1.382 188 Y HN 1.282 nan 8.280 nan 0.000 0.471 189 C N -0.224 118.900 119.300 -0.293 0.000 0.168 189 C HA -0.248 4.209 4.460 -0.004 0.000 0.017 189 C C 1.538 176.305 174.990 -0.370 0.000 0.171 189 C CA -0.135 58.624 59.018 -0.430 0.000 0.499 189 C CB -1.151 26.511 27.740 -0.129 0.000 3.212 189 C HN 0.860 nan 8.230 nan 0.000 1.118 190 L N 1.418 122.587 121.223 -0.090 0.000 2.395 190 L HA 0.005 4.342 4.340 -0.004 0.000 0.218 190 L C 2.195 179.004 176.870 -0.102 0.000 1.130 190 L CA 1.544 56.344 54.840 -0.067 0.000 0.826 190 L CB -0.494 41.674 42.059 0.181 0.000 0.941 190 L HN 0.949 nan 8.230 nan 0.000 0.451 191 C N -3.167 116.129 119.300 -0.006 0.000 2.673 191 C HA 0.154 4.612 4.460 -0.004 0.000 0.264 191 C C 1.196 176.287 174.990 0.169 0.000 1.304 191 C CA -0.486 58.609 59.018 0.128 0.000 1.727 191 C CB -0.859 26.999 27.740 0.198 0.000 1.932 191 C HN 0.603 nan 8.230 nan 0.000 0.563 192 H N 0.588 119.737 119.070 0.131 0.000 2.770 192 H HA -0.102 4.451 4.556 -0.004 0.000 0.309 192 H C -0.285 175.114 175.328 0.118 0.000 1.206 192 H CA 1.531 57.630 56.048 0.085 0.000 1.147 192 H CB -1.592 28.199 29.762 0.049 0.000 1.422 192 H HN 0.672 nan 8.280 nan 0.000 0.420 193 Q N 0.011 119.971 119.800 0.266 0.000 2.306 193 Q HA 0.524 4.862 4.340 -0.004 0.000 0.269 193 Q C 1.183 177.386 176.000 0.338 0.000 1.053 193 Q CA -0.617 55.356 55.803 0.283 0.000 0.879 193 Q CB 2.012 30.932 28.738 0.304 0.000 1.344 193 Q HN 0.190 nan 8.270 nan 0.000 0.464 194 V N -1.101 118.992 119.914 0.297 0.000 3.376 194 V HA 0.271 4.389 4.120 -0.004 0.000 0.303 194 V C 0.273 176.609 176.094 0.405 0.000 1.100 194 V CA -0.630 61.850 62.300 0.301 0.000 1.126 194 V CB 0.297 32.246 31.823 0.209 0.000 1.085 194 V HN 0.660 nan 8.190 nan 0.000 0.480 195 S N 2.831 118.703 115.700 0.286 0.000 2.562 195 S HA 0.540 5.008 4.470 -0.004 0.000 0.281 195 S C -0.507 174.218 174.600 0.208 0.000 1.333 195 S CA 0.175 58.439 58.200 0.105 0.000 1.052 195 S CB -0.071 63.051 63.200 -0.130 0.000 0.884 195 S HN 1.337 nan 8.310 nan 0.000 0.506 196 Y N -1.529 118.864 120.300 0.155 0.000 2.620 196 Y HA 0.585 5.132 4.550 -0.005 0.000 0.331 196 Y C 0.034 175.956 175.900 0.036 0.000 1.173 196 Y CA -0.787 57.342 58.100 0.048 0.000 1.076 196 Y CB 0.122 38.582 38.460 0.001 0.000 1.336 196 Y HN 1.061 nan 8.280 nan 0.000 0.459 197 G N 1.747 110.663 108.800 0.193 0.000 2.578 197 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.275 197 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.275 197 G C -0.672 174.129 174.900 -0.164 0.000 1.271 197 G CA 0.234 45.360 45.100 0.043 0.000 0.941 197 G HN 1.006 nan 8.290 nan 0.000 0.564 198 E N 0.149 120.134 120.200 -0.358 0.000 2.283 198 E HA 0.550 4.898 4.350 -0.004 0.000 0.278 198 E C 0.369 176.575 176.600 -0.658 0.000 1.027 198 E CA 0.056 56.024 56.400 -0.720 0.000 0.843 198 E CB 0.875 29.726 29.700 -1.414 0.000 1.062 198 E HN 0.420 nan 8.360 nan 0.000 0.401 199 M N 2.824 122.210 119.600 -0.357 0.000 2.518 199 M HA 0.507 4.984 4.480 -0.004 0.000 0.300 199 M C -0.770 175.724 176.300 0.323 0.000 1.175 199 M CA -0.807 54.500 55.300 0.012 0.000 0.890 199 M CB 2.327 34.860 32.600 -0.112 0.000 1.710 199 M HN 0.472 nan 8.290 nan 0.000 0.453 200 I N 0.400 121.181 120.570 0.352 0.000 2.646 200 I HA 0.782 4.950 4.170 -0.004 0.000 0.299 200 I C -0.389 175.714 176.117 -0.023 0.000 1.036 200 I CA -0.448 60.919 61.300 0.112 0.000 1.074 200 I CB 1.957 39.687 38.000 -0.450 0.000 1.258 200 I HN 0.773 nan 8.210 nan 0.000 0.430 201 G N 5.298 113.869 108.800 -0.381 0.000 2.356 201 G HA2 0.368 4.326 3.960 -0.004 0.000 0.322 201 G HA3 0.368 4.326 3.960 -0.004 0.000 0.322 201 G C -0.877 173.934 174.900 -0.147 0.000 1.125 201 G CA -0.398 44.226 45.100 -0.792 0.000 0.885 201 G HN 0.758 nan 8.290 nan 0.000 0.467 202 C N 2.250 121.575 119.300 0.041 0.000 2.637 202 C HA 0.198 4.656 4.460 -0.004 0.000 0.418 202 C C 1.115 175.990 174.990 -0.192 0.000 1.319 202 C CA -0.457 58.586 59.018 0.042 0.000 1.949 202 C CB -0.075 27.721 27.740 0.093 0.000 2.639 202 C HN 0.771 nan 8.230 nan 0.000 0.594 203 D N 2.664 122.790 120.400 -0.456 0.000 2.336 203 D HA 0.013 4.650 4.640 -0.004 0.000 0.229 203 D C 0.180 176.368 176.300 -0.186 0.000 1.061 203 D CA 0.606 54.315 54.000 -0.485 0.000 0.875 203 D CB -0.160 40.150 40.800 -0.815 0.000 0.904 203 D HN 0.643 nan 8.370 nan 0.000 0.525 204 N N 1.259 119.966 118.700 0.011 0.000 2.437 204 N HA 0.098 4.836 4.740 -0.004 0.000 0.243 204 N C -1.931 173.618 175.510 0.065 0.000 1.041 204 N CA -1.808 51.355 53.050 0.189 0.000 0.940 204 N CB 1.697 40.316 38.487 0.220 0.000 1.133 204 N HN -0.232 nan 8.380 nan 0.000 0.506 205 P HA -0.081 nan 4.420 nan 0.000 0.218 205 P C -0.142 177.179 177.300 0.034 0.000 1.146 205 P CA 1.132 64.249 63.100 0.028 0.000 0.813 205 P CB 0.321 32.040 31.700 0.031 0.000 0.778 206 D N -2.172 118.253 120.400 0.042 0.000 2.328 206 D HA 0.005 4.643 4.640 -0.004 0.000 0.221 206 D C 0.266 176.594 176.300 0.047 0.000 1.072 206 D CA -0.007 54.016 54.000 0.038 0.000 0.850 206 D CB -0.749 40.070 40.800 0.030 0.000 0.922 206 D HN 0.128 nan 8.370 nan 0.000 0.516 207 C N 3.355 122.689 119.300 0.056 0.000 2.634 207 C HA 0.068 4.525 4.460 -0.004 0.000 0.418 207 C C -0.378 174.658 174.990 0.076 0.000 1.373 207 C CA -1.104 57.961 59.018 0.079 0.000 1.756 207 C CB 0.492 28.295 27.740 0.105 0.000 2.589 207 C HN 0.230 nan 8.230 nan 0.000 0.602 208 P HA 0.014 nan 4.420 nan 0.000 0.231 208 P C 1.181 178.517 177.300 0.060 0.000 1.168 208 P CA 1.312 64.453 63.100 0.068 0.000 0.779 208 P CB 0.197 31.937 31.700 0.066 0.000 0.844 209 I N -0.668 119.939 120.570 0.062 0.000 2.729 209 I HA -0.032 4.136 4.170 -0.004 0.000 0.256 209 I C 2.020 178.090 176.117 -0.078 0.000 1.115 209 I CA 0.623 61.882 61.300 -0.067 0.000 1.446 209 I CB -0.303 37.571 38.000 -0.211 0.000 1.176 209 I HN -0.026 nan 8.210 nan 0.000 0.446 210 E N -0.084 120.127 120.200 0.018 0.000 4.724 210 E HA -0.292 4.055 4.350 -0.004 0.000 0.169 210 E C -0.391 176.071 176.600 -0.230 0.000 1.223 210 E CA 1.706 58.071 56.400 -0.058 0.000 2.386 210 E CB -0.946 28.725 29.700 -0.047 0.000 1.790 210 E HN 0.411 nan 8.360 nan 0.000 0.449 211 W N -0.321 120.892 121.300 -0.143 0.000 2.632 211 W HA 0.678 5.337 4.660 -0.003 0.000 0.328 211 W C -0.596 175.603 176.519 -0.533 0.000 1.044 211 W CA -0.649 56.586 57.345 -0.185 0.000 1.225 211 W CB 0.989 30.240 29.460 -0.348 0.000 1.396 211 W HN 0.021 nan 8.180 nan 0.000 0.499 212 F N 1.455 121.458 119.950 0.090 0.000 2.588 212 F HA 0.331 4.855 4.527 -0.005 0.000 0.310 212 F C 0.378 176.107 175.800 -0.119 0.000 1.082 212 F CA -1.409 56.575 58.000 -0.026 0.000 0.929 212 F CB 1.286 40.351 39.000 0.108 0.000 1.254 212 F HN 0.155 nan 8.300 nan 0.000 0.455 213 H N 2.808 121.963 119.070 0.141 0.000 2.652 213 H HA 0.150 4.703 4.556 -0.005 0.000 0.349 213 H C 0.990 176.441 175.328 0.205 0.000 1.099 213 H CA 0.204 56.254 56.048 0.004 0.000 1.417 213 H CB 0.813 30.446 29.762 -0.214 0.000 1.457 213 H HN 0.707 nan 8.280 nan 0.000 0.568 214 F N 1.504 121.477 119.950 0.038 0.000 2.065 214 F HA -0.320 4.205 4.527 -0.003 0.000 0.298 214 F C 2.616 178.441 175.800 0.041 0.000 1.112 214 F CA 1.063 59.053 58.000 -0.017 0.000 1.212 214 F CB -0.048 38.936 39.000 -0.027 0.000 0.975 214 F HN 0.640 nan 8.300 nan 0.000 0.476 215 A N -1.045 121.954 122.820 0.298 0.000 1.978 215 A HA -0.231 4.086 4.320 -0.004 0.000 0.220 215 A C 2.050 179.744 177.584 0.183 0.000 1.170 215 A CA 1.690 53.849 52.037 0.203 0.000 0.636 215 A CB -1.459 17.659 19.000 0.196 0.000 0.810 215 A HN 0.556 nan 8.150 nan 0.000 0.448 216 C N -1.042 118.398 119.300 0.233 0.000 2.437 216 C HA 0.067 4.524 4.460 -0.004 0.000 0.283 216 C C 1.873 176.986 174.990 0.204 0.000 1.424 216 C CA 1.003 60.161 59.018 0.233 0.000 1.782 216 C CB -1.144 26.785 27.740 0.315 0.000 1.833 216 C HN 0.637 nan 8.230 nan 0.000 0.532 217 V N -2.950 117.065 119.914 0.169 0.000 3.006 217 V HA 0.342 4.459 4.120 -0.004 0.000 0.357 217 V C -0.272 175.866 176.094 0.073 0.000 1.377 217 V CA -0.079 62.303 62.300 0.136 0.000 1.198 217 V CB -0.911 31.016 31.823 0.173 0.000 1.216 217 V HN 0.411 nan 8.190 nan 0.000 0.520 218 D N 0.845 121.285 120.400 0.067 0.000 2.723 218 D HA -0.167 4.470 4.640 -0.004 0.000 0.236 218 D C -0.146 176.142 176.300 -0.020 0.000 1.138 218 D CA 0.868 54.891 54.000 0.039 0.000 0.676 218 D CB -0.815 40.011 40.800 0.043 0.000 1.069 218 D HN 0.510 nan 8.370 nan 0.000 0.430 219 L N -0.205 120.972 121.223 -0.078 0.000 2.322 219 L HA 0.304 4.641 4.340 -0.004 0.000 0.281 219 L C 1.540 178.370 176.870 -0.066 0.000 1.014 219 L CA -0.468 54.232 54.840 -0.233 0.000 0.815 219 L CB 2.004 43.634 42.059 -0.714 0.000 1.247 219 L HN -0.189 nan 8.230 nan 0.000 0.421 220 T N -1.143 113.393 114.554 -0.030 0.000 3.018 220 T HA 0.084 4.431 4.350 -0.004 0.000 0.246 220 T C 0.477 175.271 174.700 0.156 0.000 1.026 220 T CA 0.413 62.573 62.100 0.100 0.000 1.081 220 T CB 0.477 69.380 68.868 0.058 0.000 0.970 220 T HN 0.741 nan 8.240 nan 0.000 0.475 221 T N 0.921 115.491 114.554 0.027 0.000 2.906 221 T HA 0.585 4.932 4.350 -0.004 0.000 0.295 221 T C -0.892 173.736 174.700 -0.119 0.000 1.061 221 T CA -1.221 60.921 62.100 0.069 0.000 1.000 221 T CB 2.154 71.044 68.868 0.037 0.000 1.103 221 T HN 0.271 nan 8.240 nan 0.000 0.486 222 K N 1.039 121.438 120.400 -0.002 0.000 2.326 222 K HA 0.467 4.784 4.320 -0.004 0.000 0.275 222 K C -2.617 173.899 176.600 -0.141 0.000 1.018 222 K CA -1.211 54.983 56.287 -0.155 0.000 0.962 222 K CB -0.594 31.960 32.500 0.091 0.000 0.953 222 K HN 0.261 nan 8.250 nan 0.000 0.475 223 P HA 0.039 nan 4.420 nan 0.000 0.272 223 P C 0.023 177.301 177.300 -0.037 0.000 1.223 223 P CA -0.597 62.448 63.100 -0.091 0.000 0.784 223 P CB 0.676 32.338 31.700 -0.063 0.000 0.923 224 K N 0.881 121.275 120.400 -0.010 0.000 2.031 224 K HA 0.038 4.355 4.320 -0.004 0.000 0.205 224 K C 1.399 178.003 176.600 0.007 0.000 1.049 224 K CA 1.274 57.562 56.287 0.001 0.000 0.939 224 K CB -0.986 31.518 32.500 0.006 0.000 0.717 224 K HN 0.622 nan 8.250 nan 0.000 0.438 225 G N 1.104 109.914 108.800 0.016 0.000 2.940 225 G HA2 0.244 4.202 3.960 -0.004 0.000 0.164 225 G HA3 0.244 4.202 3.960 -0.004 0.000 0.164 225 G C -0.559 174.351 174.900 0.017 0.000 1.326 225 G CA -0.561 44.551 45.100 0.019 0.000 1.020 225 G HN -0.026 nan 8.290 nan 0.000 0.586 226 K N -0.920 119.486 120.400 0.011 0.000 2.276 226 K HA 0.248 4.566 4.320 -0.004 0.000 0.259 226 K C -1.345 175.243 176.600 -0.019 0.000 1.001 226 K CA 0.090 56.343 56.287 -0.057 0.000 0.927 226 K CB 1.258 33.713 32.500 -0.074 0.000 0.969 226 K HN 0.489 nan 8.250 nan 0.000 0.490 227 W N 2.455 123.494 121.300 -0.435 0.000 3.129 227 W HA 0.408 5.066 4.660 -0.003 0.000 0.333 227 W C -1.971 174.160 176.519 -0.647 0.000 1.141 227 W CA -0.641 56.487 57.345 -0.362 0.000 1.224 227 W CB 0.933 30.229 29.460 -0.274 0.000 1.393 227 W HN 0.343 nan 8.180 nan 0.000 0.499 228 F N 5.634 124.942 119.950 -1.069 0.000 2.540 228 F HA 0.439 4.964 4.527 -0.003 0.000 0.317 228 F C 0.867 175.606 175.800 -1.768 0.000 1.104 228 F CA -0.980 56.386 58.000 -1.056 0.000 0.913 228 F CB 0.897 39.564 39.000 -0.555 0.000 1.170 228 F HN 0.559 nan 8.300 nan 0.000 0.450 229 C N 2.130 120.607 119.300 -1.373 0.000 2.639 229 C HA 0.319 4.777 4.460 -0.004 0.000 0.360 229 C C -1.326 173.310 174.990 -0.591 0.000 1.351 229 C CA -1.087 57.178 59.018 -1.255 0.000 2.408 229 C CB 0.858 27.928 27.740 -1.116 0.000 2.517 229 C HN 0.713 nan 8.230 nan 0.000 0.696 230 P HA -0.158 nan 4.420 nan 0.000 0.216 230 P C 2.001 179.233 177.300 -0.113 0.000 1.150 230 P CA 1.501 64.495 63.100 -0.177 0.000 0.843 230 P CB -0.237 31.419 31.700 -0.074 0.000 0.787 231 R N -0.139 120.320 120.500 -0.069 0.000 2.075 231 R HA -0.099 4.239 4.340 -0.004 0.000 0.232 231 R C 1.770 178.044 176.300 -0.043 0.000 1.126 231 R CA 1.831 57.926 56.100 -0.008 0.000 0.963 231 R CB -1.269 29.077 30.300 0.076 0.000 0.858 231 R HN 0.185 nan 8.270 nan 0.000 0.435 232 C N -0.005 119.249 119.300 -0.078 0.000 2.464 232 C HA 0.070 4.528 4.460 -0.004 0.000 0.278 232 C C 2.767 177.670 174.990 -0.146 0.000 1.375 232 C CA 0.146 59.115 59.018 -0.083 0.000 1.761 232 C CB -0.488 27.230 27.740 -0.037 0.000 1.944 232 C HN 0.259 nan 8.230 nan 0.000 0.509 233 V N 0.508 120.317 119.914 -0.176 0.000 2.323 233 V HA -0.175 3.942 4.120 -0.004 0.000 0.244 233 V C 1.912 177.925 176.094 -0.136 0.000 1.041 233 V CA 1.624 63.810 62.300 -0.190 0.000 1.025 233 V CB -0.625 31.083 31.823 -0.193 0.000 0.656 233 V HN 0.598 nan 8.190 nan 0.000 0.451 234 Q N 0.281 120.020 119.800 -0.100 0.000 2.265 234 Q HA 0.077 4.414 4.340 -0.004 0.000 0.217 234 Q C 0.772 176.736 176.000 -0.058 0.000 0.916 234 Q CA -0.057 55.705 55.803 -0.068 0.000 0.948 234 Q CB -0.019 28.692 28.738 -0.045 0.000 1.020 234 Q HN 0.664 nan 8.270 nan 0.000 0.462 235 E N 0.000 120.156 120.200 -0.073 0.000 2.725 235 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 235 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 235 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440