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 1edx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWEFSML 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 1 M HA 0.000 4.408 4.480 -0.120 0.000 0.227 1 M C 0.000 176.154 176.300 -0.243 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.155 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 N N -2.089 116.412 118.700 -0.331 0.000 3.078 2 N HA -0.268 4.147 4.740 -0.541 0.000 0.221 2 N C -0.570 174.724 175.510 -0.360 0.000 0.163 2 N CA 2.275 54.923 53.050 -0.670 0.000 3.866 2 N CB -1.502 36.123 38.487 -1.436 0.000 1.005 2 N HN 0.315 8.551 8.380 -0.239 0.000 0.246 3 G N -2.316 106.434 108.800 -0.083 0.000 2.882 3 G HA2 0.369 4.468 3.960 0.231 0.000 0.164 3 G HA3 0.369 4.861 3.960 0.334 -0.331 0.164 3 G C -1.695 173.240 174.900 0.058 0.000 1.429 3 G CA -0.137 45.079 45.100 0.194 0.000 1.059 3 G HN -0.024 8.088 8.290 -0.200 0.058 0.581 4 T N -1.620 112.985 114.554 0.084 0.000 3.978 4 T HA -0.025 4.427 4.350 0.015 -0.092 0.312 4 T C 1.501 176.265 174.700 0.107 0.000 0.873 4 T CA 0.948 63.079 62.100 0.052 0.000 1.238 4 T CB 1.263 70.144 68.868 0.022 0.000 0.981 4 T HN 0.456 9.271 8.240 0.131 -0.497 0.468 5 E N -0.230 120.034 120.200 0.107 0.000 4.570 5 E HA -0.497 3.905 4.350 0.087 0.000 0.259 5 E C 1.076 177.744 176.600 0.114 0.000 0.782 5 E CA 2.061 58.530 56.400 0.116 0.000 1.422 5 E CB -0.839 28.951 29.700 0.150 0.000 1.734 5 E HN 0.352 8.766 8.360 0.090 0.000 0.390 6 G N -0.748 108.123 108.800 0.118 0.000 3.550 6 G HA2 -0.384 3.654 3.960 0.129 0.000 0.327 6 G HA3 -0.384 3.616 3.960 0.066 0.000 0.327 6 G C -1.693 173.259 174.900 0.086 0.000 1.344 6 G CA 2.846 48.006 45.100 0.100 0.000 1.399 6 G HN -0.001 8.226 8.290 0.122 0.136 1.219 7 P HA -0.135 4.301 4.420 0.026 0.000 0.218 7 P C -0.295 177.012 177.300 0.012 0.000 1.149 7 P CA 1.172 64.288 63.100 0.027 0.000 0.817 7 P CB -0.039 31.669 31.700 0.013 0.000 0.785 8 N N -1.090 117.627 118.700 0.029 0.000 2.366 8 N HA -0.123 4.582 4.740 -0.059 0.000 0.277 8 N C -0.189 175.321 175.510 0.001 0.000 1.275 8 N CA -0.666 52.384 53.050 0.000 0.000 0.964 8 N CB 1.150 39.660 38.487 0.038 0.000 1.167 8 N HN -0.237 8.141 8.380 0.054 0.035 0.568 9 F N -1.639 118.150 119.950 -0.269 0.000 2.547 9 F HA -0.392 3.711 4.527 -0.707 0.000 0.192 9 F C -1.517 174.174 175.800 -0.182 0.000 1.038 9 F CA 0.916 58.717 58.000 -0.332 0.000 0.852 9 F CB -1.128 37.816 39.000 -0.094 0.000 0.753 9 F HN 0.282 8.545 8.300 -0.063 0.000 0.840 10 Y N -1.939 118.213 120.300 -0.246 0.000 3.305 10 Y HA -0.367 4.088 4.550 -0.159 0.000 0.212 10 Y C -0.969 174.890 175.900 -0.068 0.000 1.248 10 Y CA 0.424 58.386 58.100 -0.231 0.000 1.359 10 Y CB -2.567 35.626 38.460 -0.444 0.000 1.407 10 Y HN 0.276 7.877 8.280 -1.131 0.000 0.572 11 V N -4.842 115.112 119.914 0.067 0.000 3.478 11 V HA -0.274 3.917 4.120 0.117 0.000 0.490 11 V C -0.862 175.344 176.094 0.187 0.000 0.682 11 V CA 0.464 62.843 62.300 0.132 0.000 2.029 11 V CB -0.103 31.796 31.823 0.126 0.000 2.466 11 V HN -0.675 7.497 8.190 -0.004 0.016 0.504 12 P HA 0.036 4.566 4.420 0.183 0.000 0.244 12 P C 0.446 177.561 177.300 -0.308 0.000 1.211 12 P CA 1.156 64.335 63.100 0.132 0.000 0.760 12 P CB 0.149 32.000 31.700 0.251 0.000 0.961 13 F N 2.188 121.831 119.950 -0.511 0.000 2.126 13 F HA -0.360 3.025 4.527 -1.902 0.000 0.299 13 F C 0.804 176.289 175.800 -0.524 0.000 1.096 13 F CA 2.996 60.479 58.000 -0.862 0.000 1.255 13 F CB -0.562 38.253 39.000 -0.309 0.000 0.997 13 F HN -0.576 7.716 8.300 0.170 0.111 0.479 14 S N -1.732 113.902 115.700 -0.109 0.000 2.387 14 S HA -0.433 3.987 4.470 -0.084 0.000 0.230 14 S C 0.501 175.068 174.600 -0.056 0.000 1.035 14 S CA 3.088 61.295 58.200 0.011 0.000 1.014 14 S CB -0.018 63.346 63.200 0.273 0.000 0.836 14 S HN 0.392 8.681 8.310 0.164 0.120 0.466 15 N N -0.965 117.684 118.700 -0.084 0.000 2.308 15 N HA -0.064 4.546 4.740 -0.216 0.000 0.224 15 N C 0.858 176.143 175.510 -0.376 0.000 1.024 15 N CA 1.737 54.615 53.050 -0.288 0.000 1.118 15 N CB -0.450 37.673 38.487 -0.607 0.000 1.399 15 N HN -0.666 7.649 8.380 -0.066 0.025 0.594 16 K N 0.256 120.433 120.400 -0.371 0.000 2.522 16 K HA 0.155 4.339 4.320 -0.227 0.000 0.194 16 K C 1.397 177.819 176.600 -0.297 0.000 1.026 16 K CA 0.393 56.522 56.287 -0.263 0.000 1.119 16 K CB -1.187 31.233 32.500 -0.134 0.000 0.856 16 K HN 0.078 8.122 8.250 -0.343 0.000 0.513 17 T N 0.742 114.951 114.554 -0.576 0.000 2.595 17 T HA -0.384 3.670 4.350 -0.493 0.000 0.264 17 T C 1.911 176.476 174.700 -0.225 0.000 1.058 17 T CA 4.604 66.359 62.100 -0.576 0.000 1.166 17 T CB -1.202 67.056 68.868 -1.016 0.000 0.863 17 T HN -0.534 7.189 8.240 -0.708 0.091 0.415 18 G N 0.629 109.292 108.800 -0.229 0.000 2.505 18 G HA2 -0.357 3.618 3.960 0.025 0.000 0.220 18 G HA3 -0.357 3.552 3.960 -0.086 0.000 0.220 18 G C 0.929 175.810 174.900 -0.030 0.000 1.145 18 G CA 2.186 47.244 45.100 -0.070 0.000 0.761 18 G HN 0.039 8.103 8.290 -0.376 0.000 0.571 19 V N 1.550 121.424 119.914 -0.065 0.000 2.229 19 V HA -0.303 3.803 4.120 -0.022 0.000 0.243 19 V C 2.005 178.107 176.094 0.013 0.000 1.042 19 V CA 3.519 65.799 62.300 -0.032 0.000 1.000 19 V CB 0.078 31.866 31.823 -0.059 0.000 0.637 19 V HN -0.480 7.539 8.190 -0.123 0.097 0.446 20 V N -1.993 117.942 119.914 0.034 0.000 2.599 20 V HA -0.197 3.966 4.120 0.072 0.000 0.245 20 V C 0.788 176.965 176.094 0.138 0.000 1.046 20 V CA 2.501 64.856 62.300 0.091 0.000 1.065 20 V CB 0.361 32.261 31.823 0.128 0.000 0.703 20 V HN 0.088 8.280 8.190 0.003 0.000 0.464 21 R N -0.647 119.955 120.500 0.171 0.000 2.886 21 R HA 0.317 4.791 4.340 0.225 0.000 0.306 21 R C -0.008 176.436 176.300 0.239 0.000 1.300 21 R CA -2.148 54.101 56.100 0.248 0.000 1.441 21 R CB -0.657 29.892 30.300 0.415 0.000 1.328 21 R HN 0.026 8.264 8.270 0.117 0.103 0.629 22 S N 3.282 119.085 115.700 0.172 0.000 2.370 22 S HA -0.164 4.491 4.470 0.157 -0.091 0.226 22 S C -0.262 174.467 174.600 0.213 0.000 1.033 22 S CA 4.095 62.393 58.200 0.164 0.000 1.011 22 S CB -2.028 61.229 63.200 0.095 0.000 0.852 22 S HN 0.397 8.787 8.310 0.134 0.000 0.457 23 P HA -0.195 4.240 4.420 0.025 0.000 0.219 23 P C -0.876 176.344 177.300 -0.133 0.000 1.161 23 P CA 1.844 64.983 63.100 0.064 0.000 0.909 23 P CB -0.035 31.720 31.700 0.091 0.000 0.793 24 F N -4.977 115.030 119.950 0.095 0.000 2.480 24 F HA 0.352 5.016 4.527 0.145 -0.050 0.329 24 F C 0.315 176.213 175.800 0.164 0.000 1.091 24 F CA -2.894 55.190 58.000 0.139 0.000 0.972 24 F CB 1.641 40.729 39.000 0.146 0.000 1.150 24 F HN -0.658 6.892 8.300 -1.250 0.000 0.467 25 E N 1.814 122.274 120.200 0.433 0.000 2.079 25 E HA -0.133 4.408 4.350 0.317 0.000 0.191 25 E C 1.410 178.282 176.600 0.453 0.000 0.961 25 E CA 1.361 58.011 56.400 0.417 0.000 0.823 25 E CB -0.424 29.531 29.700 0.426 0.000 0.789 25 E HN 0.362 8.986 8.360 0.439 0.000 0.459 26 A N 0.894 124.055 122.820 0.569 0.000 1.903 26 A HA -0.156 4.646 4.320 0.803 0.000 0.219 26 A C -0.587 177.327 177.584 0.551 0.000 1.191 26 A CA 4.177 56.621 52.037 0.678 0.000 0.638 26 A CB -2.483 16.897 19.000 0.633 0.000 0.823 26 A HN 0.535 9.014 8.150 0.547 0.000 0.451 27 P HA -0.257 4.431 4.420 0.445 0.000 0.217 27 P C 1.228 178.607 177.300 0.132 0.000 1.148 27 P CA 2.506 65.822 63.100 0.360 0.000 0.828 27 P CB -0.267 31.606 31.700 0.288 0.000 0.783 28 Q N -4.687 115.072 119.800 -0.069 0.000 2.297 28 Q HA -0.193 4.045 4.340 -0.169 0.000 0.204 28 Q C 1.519 177.256 176.000 -0.438 0.000 0.962 28 Q CA 2.151 57.728 55.803 -0.375 0.000 0.879 28 Q CB -0.209 28.100 28.738 -0.715 0.000 0.947 28 Q HN -0.260 7.972 8.270 -0.024 0.024 0.462 29 Y N -2.993 117.369 120.300 0.103 0.000 2.539 29 Y HA 0.040 4.562 4.550 -0.047 0.000 0.284 29 Y C 0.264 176.207 175.900 0.071 0.000 1.134 29 Y CA 0.853 58.926 58.100 -0.045 0.000 1.251 29 Y CB 2.363 40.623 38.460 -0.334 0.000 1.260 29 Y HN -0.201 7.855 8.280 -0.092 0.168 0.528 30 Y N -4.879 115.509 120.300 0.146 0.000 2.477 30 Y HA 0.274 4.850 4.550 0.043 0.000 0.332 30 Y C -1.715 174.187 175.900 0.005 0.000 1.151 30 Y CA -3.260 54.868 58.100 0.047 0.000 1.349 30 Y CB -2.029 36.431 38.460 0.001 0.000 1.108 30 Y HN 0.231 8.864 8.280 0.588 0.000 0.567 31 L N 4.035 125.390 121.223 0.220 0.000 2.436 31 L HA -0.128 4.498 4.340 0.476 0.000 0.244 31 L C -0.518 176.415 176.870 0.105 0.000 1.396 31 L CA 0.387 55.380 54.840 0.254 0.000 1.217 31 L CB -2.576 39.604 42.059 0.201 0.000 1.420 31 L HN 0.051 8.402 8.230 0.201 0.000 0.434 32 A N 0.721 123.418 122.820 -0.204 0.000 2.185 32 A HA 0.327 4.617 4.320 -0.050 0.000 0.208 32 A C -1.283 176.022 177.584 -0.465 0.000 2.237 32 A CA 0.594 52.488 52.037 -0.237 0.000 1.587 32 A CB 2.001 20.864 19.000 -0.229 0.000 1.091 32 A HN -0.147 7.663 8.150 -0.466 0.060 0.449 33 E N -4.821 114.953 120.200 -0.710 0.000 2.945 33 E HA 0.417 4.452 4.350 -0.525 0.000 0.196 33 E C -2.299 173.838 176.600 -0.772 0.000 0.965 33 E CA -1.939 54.091 56.400 -0.616 0.000 1.270 33 E CB 0.002 29.567 29.700 -0.226 0.000 1.045 33 E HN 0.111 8.070 8.360 -0.669 0.000 0.474 34 P HA -0.047 4.133 4.420 -0.682 -0.169 0.219 34 P C 0.572 177.587 177.300 -0.475 0.000 1.150 34 P CA 1.878 64.413 63.100 -0.941 0.000 0.814 34 P CB 0.201 31.029 31.700 -1.453 0.000 0.787 35 W N -5.656 115.604 121.300 -0.066 0.000 2.409 35 W HA -0.114 4.560 4.660 0.023 0.000 0.299 35 W C -0.134 176.398 176.519 0.022 0.000 1.203 35 W CA 0.591 57.934 57.345 -0.002 0.000 1.298 35 W CB -0.473 28.982 29.460 -0.008 0.000 1.127 35 W HN -0.205 7.042 8.180 -1.519 0.021 0.528 36 E N 0.406 120.821 120.200 0.360 0.000 1.775 36 E HA -0.128 4.380 4.350 0.263 0.000 0.266 36 E C 0.219 176.975 176.600 0.260 0.000 1.191 36 E CA 0.007 56.578 56.400 0.286 0.000 1.048 36 E CB -2.239 27.638 29.700 0.296 0.000 1.081 36 E HN -0.675 7.893 8.360 0.348 0.000 0.434 37 F N 5.878 125.854 119.950 0.044 0.000 2.594 37 F HA -0.352 4.188 4.527 0.022 0.000 0.577 37 F C -0.819 174.976 175.800 -0.009 0.000 0.509 37 F CA 1.882 59.891 58.000 0.016 0.000 0.935 37 F CB -1.484 37.524 39.000 0.012 0.000 1.720 37 F HN 0.671 9.097 8.300 0.281 0.042 0.260 38 S N 0.342 116.014 115.700 -0.046 0.000 2.359 38 S HA -0.319 4.048 4.470 -0.274 -0.061 0.223 38 S C 1.553 176.091 174.600 -0.104 0.000 1.039 38 S CA 3.151 61.248 58.200 -0.172 0.000 1.042 38 S CB 0.709 63.786 63.200 -0.205 0.000 0.915 38 S HN -0.041 8.154 8.310 0.015 0.124 0.439 39 M N -4.709 114.868 119.600 -0.038 0.000 2.804 39 M HA -0.475 4.075 4.480 0.045 -0.043 0.147 39 M C 0.383 176.684 176.300 0.002 0.000 0.698 39 M CA 2.339 57.647 55.300 0.013 0.000 0.560 39 M CB -2.288 30.341 32.600 0.049 0.000 2.062 39 M HN 0.377 8.641 8.290 -0.042 0.000 0.258 40 L N 0.000 121.211 121.223 -0.020 0.000 2.949 40 L HA 0.000 4.396 4.340 0.093 0.000 0.249 40 L CA 0.000 54.845 54.840 0.008 0.000 0.813 40 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 40 L HN 0.000 8.120 8.230 -0.049 0.080 0.502