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 3ag4_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.173 175.328 -0.258 0.000 0.993 2 H CA 0.000 55.817 56.048 -0.385 0.000 1.023 2 H CB 0.000 29.625 29.762 -0.228 0.000 1.292 3 Y N 0.480 120.509 120.300 -0.453 0.000 2.432 3 Y HA 0.362 4.912 4.550 0.000 0.000 0.322 3 Y C 1.074 176.745 175.900 -0.381 0.000 1.246 3 Y CA -0.694 57.215 58.100 -0.320 0.000 1.268 3 Y CB 0.563 38.903 38.460 -0.200 0.000 1.276 3 Y HN 0.395 nan 8.280 nan 0.000 0.499 4 E N 1.536 121.729 120.200 -0.012 0.000 2.398 4 E HA 0.116 4.466 4.350 0.000 0.000 0.263 4 E C -0.747 175.806 176.600 -0.078 0.000 1.046 4 E CA 0.052 56.412 56.400 -0.067 0.000 0.908 4 E CB 0.652 30.319 29.700 -0.055 0.000 0.963 4 E HN 0.609 nan 8.360 nan 0.000 0.431 5 E N -0.100 120.053 120.200 -0.079 0.000 2.343 5 E HA 0.613 4.963 4.350 0.000 0.000 0.270 5 E C -0.232 176.336 176.600 -0.052 0.000 0.895 5 E CA -0.819 55.545 56.400 -0.060 0.000 0.767 5 E CB 2.266 31.934 29.700 -0.053 0.000 1.248 5 E HN 0.673 nan 8.360 nan 0.000 0.440 6 G N 1.733 110.505 108.800 -0.046 0.000 2.497 6 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 6 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 6 G C -3.005 171.860 174.900 -0.058 0.000 1.288 6 G CA -1.326 43.747 45.100 -0.045 0.000 0.899 6 G HN 0.329 nan 8.290 nan 0.000 0.608 7 P HA 0.327 nan 4.420 nan 0.000 0.261 7 P C 1.217 178.469 177.300 -0.080 0.000 1.173 7 P CA 2.202 65.267 63.100 -0.058 0.000 0.760 7 P CB 0.557 32.231 31.700 -0.042 0.000 0.783 8 G N 2.797 111.531 108.800 -0.110 0.000 2.196 8 G HA2 -0.307 3.653 3.960 0.000 0.000 0.268 8 G HA3 -0.307 3.653 3.960 0.000 0.000 0.268 8 G C 0.989 175.775 174.900 -0.189 0.000 0.975 8 G CA 0.298 45.302 45.100 -0.160 0.000 0.648 8 G HN 0.534 nan 8.290 nan 0.000 0.538 9 K N 0.280 120.587 120.400 -0.155 0.000 2.367 9 K HA 0.089 4.409 4.320 0.000 0.000 0.195 9 K C 1.277 177.779 176.600 -0.163 0.000 1.060 9 K CA 0.670 56.869 56.287 -0.147 0.000 1.022 9 K CB 0.128 32.568 32.500 -0.100 0.000 0.894 9 K HN 0.614 nan 8.250 nan 0.000 0.540 10 N N 1.779 120.379 118.700 -0.166 0.000 2.378 10 N HA 0.079 4.819 4.740 0.000 0.000 0.243 10 N C 0.075 175.462 175.510 -0.205 0.000 1.137 10 N CA -0.265 52.697 53.050 -0.148 0.000 0.862 10 N CB -0.460 37.974 38.487 -0.089 0.000 1.116 10 N HN 0.209 nan 8.380 nan 0.000 0.499 11 I N -4.043 116.340 120.570 -0.313 0.000 2.769 11 I HA 0.490 4.660 4.170 0.000 0.000 0.298 11 I C -2.180 173.678 176.117 -0.430 0.000 1.128 11 I CA -2.214 58.814 61.300 -0.453 0.000 1.031 11 I CB 2.323 39.798 38.000 -0.873 0.000 1.235 11 I HN -0.329 nan 8.210 nan 0.000 0.423 12 P HA 0.166 nan 4.420 nan 0.000 0.255 12 P C -0.707 176.562 177.300 -0.052 0.000 1.357 12 P CA 0.382 63.403 63.100 -0.132 0.000 0.839 12 P CB -0.575 31.109 31.700 -0.026 0.000 1.356 13 F N -2.674 117.197 119.950 -0.131 0.000 2.620 13 F HA 0.706 5.233 4.527 0.000 0.000 0.320 13 F C 0.036 175.779 175.800 -0.095 0.000 1.069 13 F CA -1.785 56.140 58.000 -0.125 0.000 0.953 13 F CB 0.722 39.622 39.000 -0.168 0.000 1.322 13 F HN -0.342 nan 8.300 nan 0.000 0.479 14 S N 0.316 116.038 115.700 0.037 0.000 2.537 14 S HA 0.472 4.942 4.470 0.000 0.000 0.275 14 S C 0.196 174.813 174.600 0.028 0.000 1.272 14 S CA -0.180 57.996 58.200 -0.039 0.000 1.050 14 S CB 1.253 64.448 63.200 -0.009 0.000 0.961 14 S HN 1.225 nan 8.310 nan 0.000 0.496 15 V N 2.497 122.384 119.914 -0.045 0.000 3.214 15 V HA 0.436 4.556 4.120 0.000 0.000 0.330 15 V C 1.393 177.466 176.094 -0.035 0.000 1.403 15 V CA 0.132 62.428 62.300 -0.007 0.000 1.143 15 V CB -0.502 31.315 31.823 -0.010 0.000 1.098 15 V HN 0.800 nan 8.190 nan 0.000 0.463 16 E N 2.199 122.379 120.200 -0.032 0.000 2.065 16 E HA -0.205 4.145 4.350 0.000 0.000 0.201 16 E C 1.184 177.769 176.600 -0.025 0.000 1.016 16 E CA 1.821 58.205 56.400 -0.027 0.000 0.818 16 E CB 0.014 29.705 29.700 -0.015 0.000 0.749 16 E HN 0.801 nan 8.360 nan 0.000 0.453 17 N N -0.762 117.929 118.700 -0.015 0.000 2.442 17 N HA 0.022 4.762 4.740 0.000 0.000 0.274 17 N C 0.211 175.669 175.510 -0.086 0.000 1.002 17 N CA -0.124 52.914 53.050 -0.020 0.000 0.910 17 N CB 1.017 39.536 38.487 0.053 0.000 1.244 17 N HN 0.104 nan 8.380 nan 0.000 0.492 18 K N 2.546 122.787 120.400 -0.265 0.000 2.209 18 K HA -0.073 4.247 4.320 0.000 0.000 0.204 18 K C 0.820 177.138 176.600 -0.470 0.000 1.048 18 K CA 1.000 57.022 56.287 -0.442 0.000 0.940 18 K CB -0.033 32.037 32.500 -0.716 0.000 0.729 18 K HN 0.511 nan 8.250 nan 0.000 0.451 19 W N 1.359 122.675 121.300 0.026 0.000 2.494 19 W HA 0.177 4.837 4.660 0.000 0.000 0.286 19 W C 2.595 179.129 176.519 0.025 0.000 1.218 19 W CA -0.160 57.199 57.345 0.023 0.000 1.313 19 W CB -0.035 29.435 29.460 0.017 0.000 1.105 19 W HN -0.036 nan 8.180 nan 0.000 0.561 20 R N 1.027 121.647 120.500 0.200 0.000 2.096 20 R HA -0.192 4.148 4.340 0.000 0.000 0.235 20 R C 2.068 178.420 176.300 0.087 0.000 1.127 20 R CA 1.629 57.804 56.100 0.125 0.000 0.968 20 R CB -0.714 29.640 30.300 0.090 0.000 0.861 20 R HN 0.263 nan 8.270 nan 0.000 0.440 21 L N 1.040 122.294 121.223 0.052 0.000 2.056 21 L HA -0.127 4.213 4.340 0.000 0.000 0.207 21 L C 2.197 179.087 176.870 0.034 0.000 1.078 21 L CA 1.426 56.288 54.840 0.036 0.000 0.749 21 L CB -0.631 41.437 42.059 0.015 0.000 0.901 21 L HN 0.216 nan 8.230 nan 0.000 0.433 22 L N 0.005 121.258 121.223 0.050 0.000 2.083 22 L HA -0.081 4.259 4.340 0.000 0.000 0.209 22 L C 2.494 179.429 176.870 0.108 0.000 1.083 22 L CA 2.018 56.911 54.840 0.089 0.000 0.752 22 L CB -1.041 41.116 42.059 0.163 0.000 0.899 22 L HN 0.303 nan 8.230 nan 0.000 0.433 23 A N -0.592 122.298 122.820 0.117 0.000 1.877 23 A HA -0.223 4.097 4.320 0.000 0.000 0.216 23 A C 2.212 179.837 177.584 0.067 0.000 1.186 23 A CA 2.176 54.270 52.037 0.095 0.000 0.620 23 A CB -0.529 18.527 19.000 0.095 0.000 0.822 23 A HN 0.485 nan 8.150 nan 0.000 0.443 24 M N -1.078 118.547 119.600 0.041 0.000 2.080 24 M HA -0.147 4.333 4.480 0.000 0.000 0.260 24 M C 2.366 178.660 176.300 -0.010 0.000 1.068 24 M CA 1.655 56.954 55.300 -0.002 0.000 1.109 24 M CB -1.157 31.409 32.600 -0.057 0.000 1.342 24 M HN 0.446 nan 8.290 nan 0.000 0.405 25 M N -0.965 118.635 119.600 0.001 0.000 2.229 25 M HA -0.128 4.352 4.480 0.000 0.000 0.264 25 M C 2.157 178.611 176.300 0.257 0.000 1.063 25 M CA 1.358 56.708 55.300 0.084 0.000 1.114 25 M CB -0.540 32.143 32.600 0.139 0.000 1.387 25 M HN 0.274 nan 8.290 nan 0.000 0.420 26 T N 1.193 115.853 114.554 0.177 0.000 2.737 26 T HA -0.043 4.307 4.350 0.000 0.000 0.265 26 T C 1.781 176.566 174.700 0.143 0.000 1.038 26 T CA 1.052 63.253 62.100 0.168 0.000 1.144 26 T CB -0.195 68.743 68.868 0.117 0.000 0.866 26 T HN 0.286 nan 8.240 nan 0.000 0.434 27 L N -0.116 121.169 121.223 0.103 0.000 2.042 27 L HA -0.072 4.268 4.340 0.000 0.000 0.210 27 L C 2.244 179.161 176.870 0.079 0.000 1.076 27 L CA 1.446 56.332 54.840 0.077 0.000 0.749 27 L CB -0.615 41.477 42.059 0.055 0.000 0.893 27 L HN 0.237 nan 8.230 nan 0.000 0.432 28 F N 0.682 120.563 119.950 -0.115 0.000 2.014 28 F HA -0.223 4.304 4.527 0.000 0.000 0.295 28 F C 2.249 177.920 175.800 -0.215 0.000 1.145 28 F CA 1.511 59.357 58.000 -0.257 0.000 1.178 28 F CB -0.634 38.049 39.000 -0.529 0.000 0.972 28 F HN -0.161 nan 8.300 nan 0.000 0.476 29 F N 0.404 120.372 119.950 0.029 0.000 2.146 29 F HA -0.015 4.512 4.527 0.000 0.000 0.298 29 F C 2.700 178.509 175.800 0.016 0.000 1.096 29 F CA 1.063 59.027 58.000 -0.059 0.000 1.275 29 F CB -1.293 37.720 39.000 0.022 0.000 1.008 29 F HN 0.112 nan 8.300 nan 0.000 0.480 30 G N -0.279 108.661 108.800 0.234 0.000 2.422 30 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 30 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 30 G C 1.769 176.783 174.900 0.189 0.000 1.146 30 G CA 1.097 46.328 45.100 0.218 0.000 0.769 30 G HN 0.444 nan 8.290 nan 0.000 0.547 31 S N 0.685 116.434 115.700 0.082 0.000 2.368 31 S HA 0.026 4.496 4.470 0.000 0.000 0.225 31 S C 2.470 177.082 174.600 0.019 0.000 1.030 31 S CA 1.694 59.906 58.200 0.020 0.000 0.999 31 S CB -0.844 62.329 63.200 -0.045 0.000 0.844 31 S HN 0.411 nan 8.310 nan 0.000 0.459 32 G N 0.311 109.100 108.800 -0.018 0.000 2.402 32 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 32 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 32 G C 1.211 176.192 174.900 0.134 0.000 1.162 32 G CA 0.651 45.751 45.100 0.001 0.000 0.777 32 G HN 0.507 nan 8.290 nan 0.000 0.539 33 F N 2.310 122.310 119.950 0.084 0.000 2.171 33 F HA 0.078 4.605 4.527 0.000 0.000 0.300 33 F C 2.667 178.650 175.800 0.304 0.000 1.090 33 F CA 1.281 59.381 58.000 0.168 0.000 1.293 33 F CB 0.019 39.117 39.000 0.162 0.000 1.013 33 F HN 0.218 nan 8.300 nan 0.000 0.486 34 A N -0.281 122.712 122.820 0.288 0.000 1.984 34 A HA 0.215 4.535 4.320 0.000 0.000 0.214 34 A C 2.356 180.185 177.584 0.409 0.000 1.173 34 A CA 0.889 53.166 52.037 0.401 0.000 0.673 34 A CB -1.295 17.938 19.000 0.389 0.000 0.830 34 A HN 0.401 nan 8.150 nan 0.000 0.453 35 A N 1.047 123.985 122.820 0.195 0.000 1.896 35 A HA -0.164 4.156 4.320 0.000 0.000 0.220 35 A C 0.210 177.855 177.584 0.102 0.000 1.206 35 A CA 2.307 54.424 52.037 0.132 0.000 0.647 35 A CB -1.851 17.166 19.000 0.028 0.000 0.828 35 A HN 0.440 nan 8.150 nan 0.000 0.455 36 P HA -0.105 nan 4.420 nan 0.000 0.217 36 P C 1.032 178.166 177.300 -0.275 0.000 1.150 36 P CA 1.037 64.001 63.100 -0.226 0.000 0.832 36 P CB -0.176 31.257 31.700 -0.445 0.000 0.787 37 F N -2.274 117.610 119.950 -0.110 0.000 2.146 37 F HA -0.109 4.418 4.527 0.000 0.000 0.298 37 F C 1.995 177.649 175.800 -0.243 0.000 1.096 37 F CA 1.172 59.048 58.000 -0.206 0.000 1.275 37 F CB -1.166 37.660 39.000 -0.290 0.000 1.008 37 F HN -0.155 nan 8.300 nan 0.000 0.480 38 F N -0.047 119.984 119.950 0.136 0.000 2.259 38 F HA -0.106 4.421 4.527 0.000 0.000 0.298 38 F C 2.201 178.041 175.800 0.066 0.000 1.088 38 F CA 0.947 58.998 58.000 0.085 0.000 1.358 38 F CB -0.705 38.331 39.000 0.059 0.000 1.040 38 F HN -0.093 nan 8.300 nan 0.000 0.505 39 I N -1.110 119.559 120.570 0.165 0.000 2.286 39 I HA -0.220 3.950 4.170 0.000 0.000 0.245 39 I C 2.251 178.438 176.117 0.115 0.000 1.104 39 I CA 0.684 62.062 61.300 0.129 0.000 1.397 39 I CB -0.566 37.463 38.000 0.048 0.000 1.072 39 I HN -0.106 nan 8.210 nan 0.000 0.417 40 V N 1.119 121.044 119.914 0.019 0.000 2.343 40 V HA -0.296 3.824 4.120 0.000 0.000 0.247 40 V C 2.683 178.777 176.094 -0.001 0.000 1.051 40 V CA 2.014 64.302 62.300 -0.020 0.000 1.036 40 V CB -0.769 31.003 31.823 -0.084 0.000 0.654 40 V HN 0.434 nan 8.190 nan 0.000 0.451 41 R N -0.324 120.179 120.500 0.004 0.000 2.083 41 R HA -0.269 4.071 4.340 0.000 0.000 0.237 41 R C 2.407 178.745 176.300 0.063 0.000 1.137 41 R CA 2.421 58.522 56.100 0.002 0.000 0.951 41 R CB -0.518 29.754 30.300 -0.047 0.000 0.851 41 R HN 0.741 nan 8.270 nan 0.000 0.434 42 H N 0.185 119.272 119.070 0.028 0.000 2.319 42 H HA -0.093 4.463 4.556 0.000 0.000 0.299 42 H C 2.011 177.347 175.328 0.013 0.000 1.092 42 H CA 2.101 58.171 56.048 0.036 0.000 1.302 42 H CB 0.002 29.794 29.762 0.050 0.000 1.373 42 H HN 0.225 nan 8.280 nan 0.000 0.497 43 Q N 0.238 119.949 119.800 -0.148 0.000 2.046 43 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 43 Q C 2.746 178.658 176.000 -0.147 0.000 0.975 43 Q CA 1.367 57.047 55.803 -0.205 0.000 0.836 43 Q CB -0.236 28.460 28.738 -0.069 0.000 0.896 43 Q HN 0.536 nan 8.270 nan 0.000 0.428 44 L N 0.287 121.459 121.223 -0.084 0.000 2.079 44 L HA -0.186 4.154 4.340 0.000 0.000 0.210 44 L C 2.355 179.187 176.870 -0.065 0.000 1.081 44 L CA 0.889 55.692 54.840 -0.062 0.000 0.752 44 L CB -0.484 41.551 42.059 -0.040 0.000 0.896 44 L HN 0.181 nan 8.230 nan 0.000 0.433 45 L N -0.647 120.535 121.223 -0.069 0.000 2.376 45 L HA -0.144 4.196 4.340 0.000 0.000 0.219 45 L C 2.464 179.286 176.870 -0.080 0.000 1.133 45 L CA 0.848 55.656 54.840 -0.053 0.000 0.816 45 L CB -0.322 41.730 42.059 -0.012 0.000 0.933 45 L HN 0.227 nan 8.230 nan 0.000 0.449 46 K N -0.148 120.161 120.400 -0.151 0.000 2.062 46 K HA -0.037 4.283 4.320 0.000 0.000 0.205 46 K C 0.772 177.321 176.600 -0.086 0.000 1.051 46 K CA 0.943 57.140 56.287 -0.150 0.000 0.941 46 K CB 0.331 32.685 32.500 -0.242 0.000 0.719 46 K HN 0.056 nan 8.250 nan 0.000 0.440 47 K N 0.000 120.352 120.400 -0.079 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 47 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543