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 2c6b_1_A DATA FIRST_RESID 290 DATA SEQUENCE SFEEDPEISL ADYWKCTSCN EMNPPLPSHC NRCWALRENW LPEDKG 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 290 S HA 0.000 4.515 4.470 0.075 0.000 0.327 290 S C 0.000 174.688 174.600 0.147 0.000 1.055 290 S CA 0.000 58.245 58.200 0.075 0.000 1.107 290 S CB 0.000 63.230 63.200 0.049 0.000 0.593 291 F N 3.984 123.922 119.950 -0.021 0.000 2.387 291 F HA 0.052 4.584 4.527 0.010 0.000 0.294 291 F C 0.355 176.167 175.800 0.019 0.000 1.093 291 F CA 0.200 58.197 58.000 -0.005 0.000 1.420 291 F CB 0.893 39.875 39.000 -0.031 0.000 1.086 291 F HN 0.062 8.505 8.300 0.238 0.000 0.531 292 E N 0.361 120.565 120.200 0.006 0.000 2.044 292 E HA -0.033 4.197 4.350 -0.200 0.000 0.282 292 E C -0.804 175.760 176.600 -0.059 0.000 1.031 292 E CA -0.152 56.199 56.400 -0.082 0.000 0.824 292 E CB -0.289 29.404 29.700 -0.013 0.000 1.076 292 E HN -0.344 8.080 8.360 0.107 0.000 0.395 293 E N 3.474 123.617 120.200 -0.095 0.000 5.927 293 E HA -0.240 4.067 4.350 -0.072 0.000 0.230 293 E C -1.680 174.906 176.600 -0.024 0.000 1.566 293 E CA 1.260 57.626 56.400 -0.058 0.000 1.286 293 E CB 0.021 29.698 29.700 -0.039 0.000 0.975 293 E HN 0.268 8.534 8.360 -0.156 0.000 0.314 294 D N 3.256 123.646 120.400 -0.016 0.000 2.364 294 D HA 0.295 4.945 4.640 0.016 0.000 0.251 294 D C -1.149 175.161 176.300 0.016 0.000 1.282 294 D CA -2.593 51.417 54.000 0.017 0.000 0.927 294 D CB 1.326 42.159 40.800 0.055 0.000 1.267 294 D HN -0.002 8.348 8.370 -0.034 0.000 0.531 295 P HA -0.028 4.390 4.420 -0.003 0.000 0.221 295 P C 0.486 177.795 177.300 0.015 0.000 1.150 295 P CA 0.783 63.886 63.100 0.004 0.000 0.800 295 P CB 0.595 32.295 31.700 -0.000 0.000 0.787 296 E N -0.425 119.789 120.200 0.023 0.000 1.998 296 E HA -0.192 4.171 4.350 0.022 0.000 0.196 296 E C 0.683 177.308 176.600 0.042 0.000 1.003 296 E CA 1.228 57.645 56.400 0.028 0.000 0.829 296 E CB 0.215 29.932 29.700 0.028 0.000 0.777 296 E HN 0.178 8.525 8.360 0.022 0.025 0.460 297 I N -0.003 120.604 120.570 0.061 0.000 2.882 297 I HA -0.070 4.150 4.170 0.082 0.000 0.286 297 I C -0.907 175.277 176.117 0.111 0.000 1.139 297 I CA 0.178 61.535 61.300 0.096 0.000 1.379 297 I CB 0.818 38.892 38.000 0.123 0.000 1.410 297 I HN -0.438 7.808 8.210 0.059 0.000 0.594 298 S N 0.677 116.455 115.700 0.131 0.000 2.718 298 S HA 0.169 4.658 4.470 0.032 0.000 0.300 298 S C 0.016 174.671 174.600 0.092 0.000 1.117 298 S CA -0.779 57.467 58.200 0.078 0.000 1.002 298 S CB 1.908 65.134 63.200 0.044 0.000 1.092 298 S HN -0.247 8.149 8.310 0.144 0.000 0.542 299 L N 1.067 122.187 121.223 -0.171 0.000 2.307 299 L HA 0.006 3.422 4.340 -1.540 0.000 0.211 299 L C 1.587 178.276 176.870 -0.302 0.000 1.099 299 L CA 1.609 56.057 54.840 -0.653 0.000 0.816 299 L CB 0.150 41.840 42.059 -0.615 0.000 0.952 299 L HN 0.409 8.555 8.230 -0.140 0.000 0.455 300 A N -0.877 121.889 122.820 -0.090 0.000 2.070 300 A HA -0.229 4.073 4.320 -0.030 0.000 0.220 300 A C 0.611 178.251 177.584 0.093 0.000 1.159 300 A CA 2.110 54.144 52.037 -0.005 0.000 0.656 300 A CB -0.748 18.251 19.000 -0.001 0.000 0.800 300 A HN 0.092 8.193 8.150 -0.081 0.000 0.453 301 D N -4.751 115.751 120.400 0.171 0.000 2.349 301 D HA 0.007 4.743 4.640 0.161 0.000 0.215 301 D C -0.250 176.255 176.300 0.341 0.000 1.016 301 D CA 0.678 54.809 54.000 0.220 0.000 0.870 301 D CB -0.118 40.796 40.800 0.190 0.000 0.917 301 D HN -0.150 8.280 8.370 0.165 0.039 0.524 302 Y N -0.693 119.663 120.300 0.093 0.000 2.452 302 Y HA -0.330 4.391 4.550 0.150 -0.082 0.355 302 Y C 0.661 176.667 175.900 0.177 0.000 1.266 302 Y CA 1.146 59.300 58.100 0.090 0.000 1.514 302 Y CB 0.552 38.994 38.460 -0.030 0.000 1.363 302 Y HN -0.672 7.753 8.280 0.544 0.182 0.677 303 W N -4.132 117.225 121.300 0.095 0.000 3.031 303 W HA 0.377 5.075 4.660 0.063 0.000 0.337 303 W C -2.476 174.064 176.519 0.034 0.000 1.187 303 W CA -2.127 55.242 57.345 0.041 0.000 1.166 303 W CB 2.155 31.607 29.460 -0.015 0.000 1.437 303 W HN 0.545 8.510 8.180 -0.359 0.000 0.551 304 K N 1.876 122.407 120.400 0.218 0.000 2.211 304 K HA 0.536 5.072 4.320 -0.110 -0.281 0.275 304 K C -0.150 176.565 176.600 0.192 0.000 1.024 304 K CA -1.444 54.882 56.287 0.065 0.000 0.887 304 K CB 0.795 33.344 32.500 0.082 0.000 1.084 304 K HN 0.115 8.562 8.250 0.329 0.000 0.463 305 C N 7.341 126.643 119.300 0.004 0.000 2.633 305 C HA -0.051 4.702 4.460 0.489 0.000 0.415 305 C C 1.020 176.107 174.990 0.163 0.000 1.393 305 C CA 0.645 59.759 59.018 0.160 0.000 1.700 305 C CB 1.627 29.365 27.740 -0.002 0.000 2.541 305 C HN 0.159 8.361 8.230 -0.181 -0.081 0.603 306 T N 8.362 123.040 114.554 0.207 0.000 3.163 306 T HA -0.142 4.282 4.350 0.122 0.000 0.260 306 T C -0.230 174.530 174.700 0.101 0.000 1.156 306 T CA 1.699 63.881 62.100 0.138 0.000 1.072 306 T CB -0.700 68.248 68.868 0.134 0.000 0.937 306 T HN 0.560 8.972 8.240 0.287 0.000 0.528 307 S N -0.469 115.289 115.700 0.097 0.000 2.979 307 S HA 0.114 4.624 4.470 0.066 0.000 0.243 307 S C 0.606 175.237 174.600 0.051 0.000 1.036 307 S CA 0.710 58.953 58.200 0.072 0.000 0.846 307 S CB 1.138 64.386 63.200 0.080 0.000 0.806 307 S HN -0.188 8.101 8.310 0.113 0.089 0.568 308 C N -0.417 118.908 119.300 0.041 0.000 2.780 308 C HA 0.213 4.686 4.460 0.021 0.000 0.267 308 C C -0.519 174.473 174.990 0.004 0.000 1.266 308 C CA -0.526 58.503 59.018 0.018 0.000 1.709 308 C CB 3.018 30.762 27.740 0.006 0.000 1.975 308 C HN -0.510 7.750 8.230 0.051 0.000 0.582 309 N N 1.025 119.730 118.700 0.008 0.000 2.699 309 N HA -0.413 4.500 4.740 0.013 -0.165 0.257 309 N C -1.894 173.589 175.510 -0.044 0.000 1.077 309 N CA 1.341 54.389 53.050 -0.002 0.000 0.702 309 N CB -1.244 37.250 38.487 0.012 0.000 0.886 309 N HN -0.262 8.005 8.380 0.028 0.130 0.549 310 E N -2.556 117.579 120.200 -0.109 0.000 2.299 310 E HA 0.252 4.547 4.350 -0.092 0.000 0.260 310 E C -1.156 175.294 176.600 -0.250 0.000 0.944 310 E CA -1.913 54.394 56.400 -0.155 0.000 0.815 310 E CB 3.683 33.274 29.700 -0.182 0.000 1.252 310 E HN -0.058 8.297 8.360 -0.128 -0.072 0.418 311 M N 2.215 121.710 119.600 -0.174 0.000 2.111 311 M HA 0.199 4.740 4.480 -0.197 -0.179 0.351 311 M C -0.962 175.209 176.300 -0.214 0.000 1.214 311 M CA -0.434 54.795 55.300 -0.119 0.000 1.120 311 M CB -0.421 32.229 32.600 0.084 0.000 1.443 311 M HN 0.251 8.482 8.290 -0.099 0.000 0.429 312 N N 5.585 123.805 118.700 -0.801 0.000 2.362 312 N HA 0.457 4.770 4.740 -0.712 0.000 0.298 312 N C -2.837 171.917 175.510 -1.259 0.000 1.048 312 N CA -2.164 50.253 53.050 -1.054 0.000 0.858 312 N CB 3.568 41.208 38.487 -1.413 0.000 1.218 312 N HN 0.199 7.916 8.380 -1.104 0.000 0.488 313 P HA 0.355 3.171 4.420 -2.675 0.000 0.268 313 P C -1.224 175.901 177.300 -0.292 0.000 1.208 313 P CA -0.674 61.617 63.100 -1.347 0.000 0.777 313 P CB -0.398 30.923 31.700 -0.632 0.000 0.875 314 P HA -0.209 4.327 4.420 0.194 0.000 0.218 314 P C -1.341 175.954 177.300 -0.008 0.000 1.146 314 P CA 2.001 65.152 63.100 0.085 0.000 0.820 314 P CB 0.206 31.946 31.700 0.067 0.000 0.778 315 L N -4.981 116.209 121.223 -0.056 0.000 2.439 315 L HA 0.333 4.598 4.340 -0.124 0.000 0.270 315 L C -3.134 173.642 176.870 -0.158 0.000 0.972 315 L CA -3.156 51.625 54.840 -0.098 0.000 0.836 315 L CB 2.691 44.717 42.059 -0.055 0.000 1.255 315 L HN -0.596 7.545 8.230 -0.079 0.042 0.404 316 P HA 0.286 4.578 4.420 -0.213 0.000 0.276 316 P C -0.953 176.133 177.300 -0.357 0.000 1.252 316 P CA -1.002 61.883 63.100 -0.358 0.000 0.802 316 P CB 0.923 32.267 31.700 -0.592 0.000 1.035 317 S N 0.926 116.416 115.700 -0.351 0.000 3.122 317 S HA 0.020 4.168 4.470 -0.538 0.000 0.249 317 S C -1.460 172.823 174.600 -0.528 0.000 1.334 317 S CA 0.888 58.771 58.200 -0.529 0.000 1.251 317 S CB -1.661 61.184 63.200 -0.592 0.000 1.034 317 S HN 0.364 8.498 8.310 -0.294 0.000 0.478 318 H N -5.608 113.396 119.070 -0.111 0.000 3.029 318 H HA 0.397 5.028 4.556 -0.100 -0.135 0.358 318 H C -1.699 173.617 175.328 -0.021 0.000 1.129 318 H CA -2.213 53.737 56.048 -0.163 0.000 1.230 318 H CB 1.623 30.994 29.762 -0.652 0.000 1.827 318 H HN -0.427 7.547 8.280 -0.341 0.102 0.530 319 C N 5.066 124.487 119.300 0.202 0.000 2.601 319 C HA -0.176 4.249 4.460 -0.334 -0.166 0.405 319 C C 0.585 175.481 174.990 -0.157 0.000 1.441 319 C CA 0.810 59.764 59.018 -0.107 0.000 1.555 319 C CB -0.102 27.606 27.740 -0.053 0.000 2.450 319 C HN 0.602 8.959 8.230 0.357 0.087 0.614 320 N N 8.984 127.511 118.700 -0.288 0.000 2.550 320 N HA -0.111 4.521 4.740 -0.179 0.000 0.186 320 N C 0.600 176.026 175.510 -0.141 0.000 1.110 320 N CA 2.133 55.038 53.050 -0.243 0.000 0.912 320 N CB -0.105 38.152 38.487 -0.383 0.000 0.968 320 N HN 0.316 8.772 8.380 -0.427 -0.332 0.448 321 R N -0.530 119.894 120.500 -0.127 0.000 2.038 321 R HA 0.095 4.415 4.340 -0.033 0.000 0.214 321 R C 0.901 177.225 176.300 0.040 0.000 1.249 321 R CA 1.327 57.398 56.100 -0.048 0.000 1.025 321 R CB 0.768 31.021 30.300 -0.078 0.000 0.911 321 R HN -0.290 7.800 8.270 -0.175 0.074 0.456 322 C N -4.521 114.807 119.300 0.047 0.000 2.696 322 C HA 0.216 4.738 4.460 0.104 0.000 0.264 322 C C -0.069 175.066 174.990 0.242 0.000 1.288 322 C CA -1.067 58.017 59.018 0.110 0.000 1.717 322 C CB 0.286 28.070 27.740 0.074 0.000 1.893 322 C HN -0.330 7.899 8.230 -0.002 0.000 0.577 323 W N -0.133 121.170 121.300 0.006 0.000 4.611 323 W HA -0.457 4.408 4.660 0.037 -0.183 0.433 323 W C -2.004 174.522 176.519 0.012 0.000 1.733 323 W CA 0.073 57.417 57.345 -0.000 0.000 0.794 323 W CB -1.764 27.663 29.460 -0.055 0.000 2.924 323 W HN -0.414 7.700 8.180 0.110 0.132 1.035 324 A N 2.226 125.158 122.820 0.187 0.000 2.353 324 A HA 0.316 4.766 4.320 0.217 0.000 0.299 324 A C -1.587 176.063 177.584 0.109 0.000 1.089 324 A CA -1.171 50.976 52.037 0.182 0.000 0.736 324 A CB 2.478 21.584 19.000 0.177 0.000 1.195 324 A HN -0.667 7.635 8.150 0.108 -0.088 0.447 325 L N 3.349 124.544 121.223 -0.047 0.000 2.436 325 L HA 0.266 4.571 4.340 -0.418 -0.216 0.265 325 L C 1.170 177.804 176.870 -0.393 0.000 1.168 325 L CA 0.249 54.860 54.840 -0.382 0.000 0.815 325 L CB 1.025 42.675 42.059 -0.682 0.000 1.109 325 L HN 0.446 8.691 8.230 0.025 0.000 0.462 326 R N 2.163 122.201 120.500 -0.771 0.000 2.944 326 R HA -0.218 3.846 4.340 -0.460 0.000 0.279 326 R C 0.815 177.154 176.300 0.064 0.000 1.048 326 R CA 1.217 57.006 56.100 -0.519 0.000 1.196 326 R CB 0.921 30.794 30.300 -0.711 0.000 1.134 326 R HN -0.029 7.605 8.270 -1.061 0.000 0.525 327 E N -1.384 118.899 120.200 0.137 0.000 2.216 327 E HA -0.146 4.359 4.350 0.258 0.000 0.192 327 E C -0.542 176.161 176.600 0.171 0.000 0.973 327 E CA 1.859 58.378 56.400 0.198 0.000 0.851 327 E CB 0.619 30.381 29.700 0.103 0.000 0.804 327 E HN 0.464 8.842 8.360 0.030 0.000 0.477 328 N N 0.116 118.910 118.700 0.156 0.000 2.682 328 N HA 0.140 4.802 4.740 -0.130 0.000 0.252 328 N C -1.112 174.448 175.510 0.083 0.000 1.081 328 N CA -0.492 52.566 53.050 0.013 0.000 0.844 328 N CB 0.065 38.545 38.487 -0.013 0.000 1.167 328 N HN 0.030 8.494 8.380 0.139 0.000 0.523 329 W N 0.759 121.983 121.300 -0.126 0.000 3.471 329 W HA 0.290 4.859 4.660 -0.152 0.000 0.230 329 W C -1.190 175.276 176.519 -0.087 0.000 1.105 329 W CA -0.276 56.987 57.345 -0.136 0.000 1.631 329 W CB -0.539 28.818 29.460 -0.172 0.000 0.848 329 W HN 0.195 7.983 8.180 -0.654 0.000 0.766 330 L N 2.716 123.656 121.223 -0.471 0.000 2.410 330 L HA 0.182 4.418 4.340 -0.173 0.000 0.273 330 L C -1.538 175.198 176.870 -0.222 0.000 1.144 330 L CA -1.591 53.028 54.840 -0.369 0.000 0.863 330 L CB -0.504 41.181 42.059 -0.623 0.000 1.140 330 L HN -0.746 6.799 8.230 -1.142 0.000 0.463 331 P HA 0.013 4.386 4.420 -0.078 0.000 0.275 331 P C -0.738 176.506 177.300 -0.094 0.000 1.276 331 P CA -0.359 62.690 63.100 -0.085 0.000 0.782 331 P CB 0.093 31.764 31.700 -0.048 0.000 0.851 332 E N 3.021 123.163 120.200 -0.095 0.000 2.620 332 E HA -0.014 4.278 4.350 -0.097 0.000 0.255 332 E C -0.152 176.413 176.600 -0.059 0.000 1.346 332 E CA -0.523 55.825 56.400 -0.086 0.000 1.013 332 E CB 0.842 30.491 29.700 -0.085 0.000 1.131 332 E HN 0.051 8.354 8.360 -0.095 0.000 0.608 333 D N 0.627 120.996 120.400 -0.051 0.000 2.382 333 D HA -0.146 4.473 4.640 -0.035 0.000 0.259 333 D C -0.511 175.770 176.300 -0.032 0.000 1.224 333 D CA 1.013 54.991 54.000 -0.038 0.000 0.894 333 D CB -0.102 40.677 40.800 -0.034 0.000 1.127 333 D HN 0.140 8.476 8.370 -0.055 0.000 0.487 334 K N 2.436 122.820 120.400 -0.027 0.000 2.259 334 K HA 0.333 4.640 4.320 -0.022 0.000 0.249 334 K C 0.247 176.837 176.600 -0.017 0.000 0.942 334 K CA -0.635 55.639 56.287 -0.021 0.000 0.816 334 K CB 1.908 34.396 32.500 -0.020 0.000 1.155 334 K HN 0.139 8.373 8.250 -0.026 0.000 0.428 335 G N 0.000 108.792 108.800 -0.014 0.000 5.446 335 G HA2 0.000 nan 3.960 nan 0.000 0.244 335 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 335 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 335 G HN 0.000 8.282 8.290 -0.014 0.000 0.925