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 2eoh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGK KPYECKECRK TFIQIGHLNQ HKRVHTGERS SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 2.418 118.117 115.700 -0.002 0.000 2.554 2 S HA 0.108 4.576 4.470 -0.003 0.000 0.290 2 S C -0.706 173.892 174.600 -0.004 0.000 1.309 2 S CA 1.137 59.335 58.200 -0.003 0.000 1.047 2 S CB 0.275 63.473 63.200 -0.003 0.000 0.828 2 S HN -0.025 8.284 8.310 -0.002 0.000 0.509 3 S N 2.110 117.807 115.700 -0.005 0.000 2.597 3 S HA 0.401 4.868 4.470 -0.005 0.000 0.274 3 S C -1.674 172.922 174.600 -0.007 0.000 1.132 3 S CA -0.783 57.414 58.200 -0.005 0.000 0.835 3 S CB 2.134 65.331 63.200 -0.005 0.000 1.092 3 S HN 0.354 8.662 8.310 -0.005 0.000 0.457 4 G N 0.985 109.781 108.800 -0.008 0.000 2.193 4 G HA2 0.007 3.961 3.960 -0.010 0.000 0.305 4 G HA3 0.007 3.961 3.960 -0.010 0.000 0.305 4 G C -1.063 173.831 174.900 -0.010 0.000 1.427 4 G CA 0.019 45.114 45.100 -0.009 0.000 1.137 4 G HN -0.048 8.238 8.290 -0.007 0.000 0.576 5 S N 2.905 118.599 115.700 -0.010 0.000 2.572 5 S HA -0.091 4.373 4.470 -0.009 0.000 0.262 5 S C 0.335 174.928 174.600 -0.011 0.000 1.375 5 S CA -0.352 57.842 58.200 -0.010 0.000 0.996 5 S CB 1.052 64.246 63.200 -0.011 0.000 0.892 5 S HN -0.103 8.200 8.310 -0.011 0.000 0.562 6 S N 0.590 116.283 115.700 -0.011 0.000 2.533 6 S HA -0.182 4.282 4.470 -0.011 0.000 0.282 6 S C 0.953 175.545 174.600 -0.013 0.000 1.304 6 S CA 0.739 58.933 58.200 -0.011 0.000 1.063 6 S CB 0.076 63.270 63.200 -0.010 0.000 0.881 6 S HN 0.019 8.323 8.310 -0.010 0.000 0.493 7 G N 3.634 112.425 108.800 -0.014 0.000 2.247 7 G HA2 -0.099 3.851 3.960 -0.017 0.000 0.229 7 G HA3 -0.099 3.850 3.960 -0.018 0.000 0.229 7 G C -1.269 173.620 174.900 -0.019 0.000 1.345 7 G CA -0.529 44.561 45.100 -0.017 0.000 1.100 7 G HN 0.097 8.379 8.290 -0.014 0.000 0.473 8 S N 0.346 116.032 115.700 -0.023 0.000 3.749 8 S HA -0.237 4.215 4.470 -0.031 0.000 0.348 8 S C 0.551 175.136 174.600 -0.025 0.000 1.045 8 S CA -0.510 57.675 58.200 -0.026 0.000 1.051 8 S CB -0.050 63.135 63.200 -0.024 0.000 0.898 8 S HN 0.262 8.557 8.310 -0.025 0.000 0.472 9 G N -0.215 108.571 108.800 -0.025 0.000 2.744 9 G HA2 -0.115 3.832 3.960 -0.021 0.000 0.257 9 G HA3 -0.115 3.830 3.960 -0.024 0.000 0.257 9 G C -1.270 173.613 174.900 -0.028 0.000 1.244 9 G CA -0.580 44.506 45.100 -0.024 0.000 0.916 9 G HN -0.343 7.932 8.290 -0.025 0.000 0.564 10 K N 0.736 121.118 120.400 -0.029 0.000 2.404 10 K HA -0.206 4.095 4.320 -0.032 0.000 0.271 10 K C -0.040 176.534 176.600 -0.044 0.000 1.130 10 K CA 0.975 57.242 56.287 -0.035 0.000 1.181 10 K CB -0.402 32.077 32.500 -0.035 0.000 0.840 10 K HN 0.138 8.373 8.250 -0.025 0.000 0.483 11 K N 7.309 127.682 120.400 -0.045 0.000 2.118 11 K HA 0.237 4.526 4.320 -0.052 0.000 0.264 11 K C -1.192 175.360 176.600 -0.080 0.000 1.000 11 K CA -2.043 54.214 56.287 -0.051 0.000 0.929 11 K CB 0.233 32.711 32.500 -0.037 0.000 1.021 11 K HN 0.097 8.324 8.250 -0.038 0.000 0.463 12 P HA -0.091 4.153 4.420 -0.294 0.000 0.196 12 P C -0.782 176.339 177.300 -0.297 0.000 1.105 12 P CA 0.805 63.759 63.100 -0.243 0.000 0.866 12 P CB 0.651 32.246 31.700 -0.175 0.000 0.706 13 Y N -3.144 117.208 120.300 0.087 0.000 2.565 13 Y HA -0.002 4.594 4.550 0.077 0.000 0.325 13 Y C -1.154 174.821 175.900 0.125 0.000 1.221 13 Y CA -0.793 57.376 58.100 0.115 0.000 1.316 13 Y CB 2.591 41.147 38.460 0.160 0.000 1.404 13 Y HN -0.554 7.800 8.280 0.124 0.000 0.527 14 E N -2.672 117.723 120.200 0.326 0.000 2.349 14 E HA 0.116 4.725 4.350 0.198 -0.140 0.290 14 E C -1.562 175.162 176.600 0.207 0.000 0.901 14 E CA -1.248 55.278 56.400 0.210 0.000 0.800 14 E CB 1.046 30.814 29.700 0.114 0.000 1.303 14 E HN 0.043 8.624 8.360 0.368 0.000 0.397 15 C N 3.971 123.419 119.300 0.247 0.000 2.779 15 C HA -0.022 4.567 4.460 0.215 0.000 0.334 15 C C 1.130 176.177 174.990 0.095 0.000 1.406 15 C CA 1.012 60.162 59.018 0.219 0.000 2.281 15 C CB 0.973 28.913 27.740 0.334 0.000 2.437 15 C HN 0.645 8.973 8.230 0.272 0.065 0.748 16 K N -0.024 120.389 120.400 0.021 0.000 2.387 16 K HA 0.073 4.395 4.320 0.003 0.000 0.197 16 K C 0.824 177.373 176.600 -0.084 0.000 1.127 16 K CA 2.584 58.855 56.287 -0.028 0.000 0.950 16 K CB 0.540 33.018 32.500 -0.036 0.000 1.017 16 K HN 0.548 8.800 8.250 0.004 0.000 0.519 17 E N -0.428 119.642 120.200 -0.216 0.000 2.035 17 E HA -0.100 4.163 4.350 -0.145 0.000 0.191 17 E C 1.179 177.734 176.600 -0.075 0.000 0.966 17 E CA 2.249 58.503 56.400 -0.243 0.000 0.823 17 E CB 0.211 29.536 29.700 -0.625 0.000 0.791 17 E HN -0.046 8.131 8.360 -0.306 0.000 0.459 18 C N -3.149 116.157 119.300 0.011 0.000 2.576 18 C HA 0.288 4.803 4.460 0.092 0.000 0.267 18 C C -0.400 174.640 174.990 0.083 0.000 1.364 18 C CA -1.025 58.069 59.018 0.126 0.000 1.723 18 C CB 0.252 28.163 27.740 0.284 0.000 1.778 18 C HN -0.214 7.982 8.230 -0.057 0.000 0.572 19 R N -2.856 117.684 120.500 0.068 0.000 3.322 19 R HA -0.428 4.073 4.340 0.068 -0.120 0.253 19 R C -1.378 174.941 176.300 0.032 0.000 0.987 19 R CA 0.580 56.711 56.100 0.053 0.000 0.666 19 R CB -3.143 27.172 30.300 0.025 0.000 1.072 19 R HN 0.193 8.494 8.270 0.048 -0.002 0.447 20 K N -1.264 119.162 120.400 0.043 0.000 2.138 20 K HA 0.155 4.386 4.320 -0.149 0.000 0.263 20 K C -0.186 176.288 176.600 -0.211 0.000 0.965 20 K CA -1.067 55.131 56.287 -0.148 0.000 0.868 20 K CB 2.371 34.698 32.500 -0.289 0.000 1.083 20 K HN -0.533 7.802 8.250 0.142 0.000 0.443 21 T N 1.200 115.554 114.554 -0.333 0.000 2.824 21 T HA 0.108 4.601 4.350 0.125 -0.068 0.277 21 T C -0.708 173.630 174.700 -0.603 0.000 0.975 21 T CA -1.157 60.831 62.100 -0.188 0.000 0.966 21 T CB 1.156 69.967 68.868 -0.095 0.000 1.054 21 T HN 0.115 8.164 8.240 -0.320 0.000 0.533 22 F N -1.024 118.945 119.950 0.033 0.000 2.588 22 F HA 0.178 4.643 4.527 -0.104 0.000 0.318 22 F C 0.478 176.339 175.800 0.102 0.000 1.155 22 F CA -0.924 57.086 58.000 0.016 0.000 0.967 22 F CB 3.527 42.545 39.000 0.030 0.000 1.236 22 F HN -0.427 8.065 8.300 0.320 0.000 0.455 23 I N 2.418 123.084 120.570 0.160 0.000 2.226 23 I HA -0.318 3.899 4.170 0.079 0.000 0.245 23 I C 0.224 176.459 176.117 0.197 0.000 1.100 23 I CA 1.519 62.893 61.300 0.123 0.000 1.374 23 I CB -0.221 37.816 38.000 0.063 0.000 1.057 23 I HN 0.376 8.623 8.210 0.062 0.000 0.413 24 Q N -3.757 116.195 119.800 0.253 0.000 2.306 24 Q HA 0.154 4.632 4.340 0.229 0.000 0.265 24 Q C 0.253 176.413 176.000 0.268 0.000 1.022 24 Q CA -1.408 54.542 55.803 0.244 0.000 0.853 24 Q CB 2.354 31.201 28.738 0.182 0.000 1.327 24 Q HN -0.585 7.843 8.270 0.262 0.000 0.449 25 I N 2.727 123.427 120.570 0.217 0.000 2.546 25 I HA -0.240 3.759 4.170 -0.285 0.000 0.255 25 I C 1.026 177.089 176.117 -0.089 0.000 1.163 25 I CA 1.276 62.558 61.300 -0.031 0.000 1.457 25 I CB 0.089 38.086 38.000 -0.005 0.000 1.092 25 I HN 0.493 8.841 8.210 0.230 0.000 0.434 26 G N -0.916 107.890 108.800 0.011 0.000 2.421 26 G HA2 -0.345 3.588 3.960 -0.044 0.000 0.216 26 G HA3 -0.345 3.623 3.960 0.014 0.000 0.216 26 G C 1.014 175.909 174.900 -0.008 0.000 1.171 26 G CA 2.009 47.103 45.100 -0.009 0.000 0.775 26 G HN 0.202 8.502 8.290 0.065 0.030 0.543 27 H N 2.280 121.340 119.070 -0.017 0.000 2.422 27 H HA -0.270 4.306 4.556 0.033 0.000 0.298 27 H C 1.752 176.953 175.328 -0.211 0.000 1.098 27 H CA 2.863 58.921 56.048 0.018 0.000 1.315 27 H CB 0.201 30.087 29.762 0.206 0.000 1.382 27 H HN 0.056 8.459 8.280 0.204 0.000 0.523 28 L N -1.294 119.736 121.223 -0.322 0.000 2.162 28 L HA -0.124 3.389 4.340 -1.377 0.000 0.205 28 L C 0.952 177.590 176.870 -0.386 0.000 1.086 28 L CA 1.994 56.335 54.840 -0.832 0.000 0.778 28 L CB -0.075 41.403 42.059 -0.967 0.000 0.928 28 L HN -0.552 7.451 8.230 -0.172 0.123 0.446 29 N N -1.089 117.454 118.700 -0.262 0.000 2.132 29 N HA -0.432 4.197 4.740 -0.184 0.000 0.191 29 N C 2.391 177.830 175.510 -0.118 0.000 1.015 29 N CA 3.398 56.345 53.050 -0.171 0.000 0.864 29 N CB -0.336 38.077 38.487 -0.125 0.000 1.006 29 N HN 0.315 8.362 8.380 -0.248 0.185 0.430 30 Q N -1.361 118.379 119.800 -0.099 0.000 2.134 30 Q HA -0.116 4.182 4.340 -0.071 0.000 0.195 30 Q C 1.660 177.631 176.000 -0.049 0.000 0.958 30 Q CA 2.529 58.291 55.803 -0.068 0.000 0.840 30 Q CB 0.631 29.329 28.738 -0.066 0.000 0.918 30 Q HN -0.614 7.572 8.270 -0.107 0.019 0.467 31 H N 1.782 120.778 119.070 -0.124 0.000 2.265 31 H HA -0.439 4.093 4.556 -0.041 0.000 0.295 31 H C 1.867 177.147 175.328 -0.080 0.000 1.084 31 H CA 4.124 60.124 56.048 -0.081 0.000 1.261 31 H CB 0.210 29.940 29.762 -0.053 0.000 1.360 31 H HN -0.631 7.669 8.280 0.032 0.000 0.487 32 K N -2.942 117.473 120.400 0.025 0.000 2.127 32 K HA -0.413 4.048 4.320 0.236 0.000 0.212 32 K C 2.845 179.435 176.600 -0.017 0.000 1.050 32 K CA 2.986 59.306 56.287 0.054 0.000 0.929 32 K CB -0.710 31.777 32.500 -0.023 0.000 0.715 32 K HN 0.288 8.417 8.250 -0.020 0.109 0.457 33 R N -1.385 119.071 120.500 -0.073 0.000 2.075 33 R HA -0.248 4.068 4.340 -0.040 0.000 0.232 33 R C 1.353 177.586 176.300 -0.113 0.000 1.126 33 R CA 2.443 58.500 56.100 -0.071 0.000 0.963 33 R CB -0.400 29.859 30.300 -0.068 0.000 0.858 33 R HN -0.620 7.495 8.270 -0.080 0.107 0.435 34 V N -3.857 115.928 119.914 -0.217 0.000 2.511 34 V HA -0.346 3.660 4.120 -0.191 0.000 0.257 34 V C 1.177 177.084 176.094 -0.312 0.000 1.088 34 V CA 2.699 64.821 62.300 -0.296 0.000 1.098 34 V CB -0.521 31.032 31.823 -0.449 0.000 0.674 34 V HN -0.342 7.625 8.190 -0.222 0.090 0.470 35 H N -0.864 118.104 119.070 -0.169 0.000 2.989 35 H HA 0.096 4.597 4.556 -0.092 0.000 0.284 35 H C -0.005 175.286 175.328 -0.061 0.000 1.440 35 H CA -0.426 55.559 56.048 -0.104 0.000 1.209 35 H CB -2.435 27.276 29.762 -0.084 0.000 1.453 35 H HN -0.629 7.374 8.280 -0.201 0.157 0.550 36 T N 1.415 115.978 114.554 0.016 0.000 2.639 36 T HA -0.288 4.069 4.350 0.012 0.000 0.261 36 T C 0.691 175.405 174.700 0.023 0.000 1.053 36 T CA 3.420 65.526 62.100 0.010 0.000 1.158 36 T CB 0.615 69.474 68.868 -0.014 0.000 0.863 36 T HN -0.272 7.844 8.240 -0.037 0.102 0.413 37 G N -1.227 107.585 108.800 0.021 0.000 3.420 37 G HA2 0.037 4.012 3.960 0.026 0.000 0.183 37 G HA3 0.037 4.004 3.960 0.013 0.000 0.183 37 G C -1.941 172.978 174.900 0.031 0.000 1.315 37 G CA 0.151 45.265 45.100 0.023 0.000 0.958 37 G HN -0.643 7.653 8.290 0.010 0.000 0.745 38 E N -0.571 119.641 120.200 0.020 0.000 2.269 38 E HA -0.240 4.119 4.350 0.015 0.000 0.223 38 E C -0.924 175.694 176.600 0.031 0.000 1.244 38 E CA 0.316 56.729 56.400 0.022 0.000 0.713 38 E CB -0.895 28.816 29.700 0.019 0.000 1.178 38 E HN 0.076 8.443 8.360 0.012 0.000 0.370 39 R N -1.856 118.659 120.500 0.025 0.000 2.668 39 R HA 0.225 4.583 4.340 0.030 0.000 0.279 39 R C 0.046 176.356 176.300 0.017 0.000 0.976 39 R CA -0.441 55.673 56.100 0.024 0.000 0.978 39 R CB 1.175 31.487 30.300 0.019 0.000 1.133 39 R HN -0.278 8.003 8.270 0.020 0.001 0.484 40 S N 0.709 116.418 115.700 0.015 0.000 3.749 40 S HA -0.227 4.250 4.470 0.011 0.000 0.348 40 S C -0.090 174.517 174.600 0.012 0.000 1.045 40 S CA 0.443 58.650 58.200 0.012 0.000 1.051 40 S CB -0.729 62.477 63.200 0.009 0.000 0.898 40 S HN 0.509 8.829 8.310 0.017 0.000 0.472 41 S N -2.090 113.619 115.700 0.015 0.000 2.525 41 S HA 0.188 4.665 4.470 0.011 0.000 0.242 41 S C 0.395 175.004 174.600 0.014 0.000 1.164 41 S CA -0.476 57.732 58.200 0.013 0.000 1.154 41 S CB 0.851 64.060 63.200 0.015 0.000 0.875 41 S HN 0.076 8.397 8.310 0.018 0.000 0.482 42 G N 2.970 111.777 108.800 0.012 0.000 2.687 42 G HA2 0.097 4.065 3.960 0.013 0.000 0.222 42 G HA3 0.097 4.064 3.960 0.012 0.000 0.222 42 G C -1.896 173.009 174.900 0.009 0.000 1.445 42 G CA -0.053 45.054 45.100 0.012 0.000 0.836 42 G HN -0.079 8.151 8.290 0.012 0.066 0.598 43 P HA 0.113 4.537 4.420 0.007 0.000 0.272 43 P C -0.952 176.351 177.300 0.006 0.000 1.223 43 P CA -0.057 63.047 63.100 0.007 0.000 0.784 43 P CB 0.566 32.270 31.700 0.006 0.000 0.923 44 S N -0.430 115.273 115.700 0.005 0.000 3.549 44 S HA -0.258 4.214 4.470 0.004 0.000 0.366 44 S C -0.742 173.861 174.600 0.005 0.000 1.012 44 S CA 1.311 59.514 58.200 0.005 0.000 1.141 44 S CB -0.783 62.419 63.200 0.004 0.000 0.910 44 S HN 0.391 8.704 8.310 0.005 0.000 0.471 45 S N -1.286 114.418 115.700 0.006 0.000 2.625 45 S HA 0.205 4.678 4.470 0.005 0.000 0.271 45 S C -1.251 173.352 174.600 0.006 0.000 1.161 45 S CA -0.937 57.266 58.200 0.006 0.000 0.820 45 S CB 2.508 65.713 63.200 0.007 0.000 1.137 45 S HN -0.567 7.738 8.310 0.006 0.009 0.470 46 G N 0.000 108.804 108.800 0.006 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 46 G CA 0.000 45.104 45.100 0.006 0.000 0.502 46 G HN 0.000 8.293 8.290 0.006 0.000 0.925