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 2occ_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 1.527 116.082 114.554 0.001 0.000 2.823 2 T HA 0.967 5.317 4.350 -0.000 0.000 0.279 2 T C -0.673 174.028 174.700 0.001 0.000 0.998 2 T CA 0.325 62.425 62.100 0.001 0.000 0.994 2 T CB 1.289 70.158 68.868 0.001 0.000 0.960 2 T HN 1.236 nan 8.240 nan 0.000 0.448 3 A N 3.362 126.182 122.820 0.001 0.000 2.569 3 A HA 0.781 5.101 4.320 -0.000 0.000 0.290 3 A C -0.516 177.068 177.584 0.001 0.000 1.136 3 A CA -1.162 50.876 52.037 0.001 0.000 0.710 3 A CB 1.280 20.281 19.000 0.001 0.000 1.303 3 A HN 0.888 nan 8.150 nan 0.000 0.413 4 K N 0.376 120.776 120.400 0.001 0.000 2.149 4 K HA 0.452 4.772 4.320 -0.000 0.000 0.245 4 K C -2.267 174.333 176.600 0.000 0.000 1.024 4 K CA -1.063 55.224 56.287 0.000 0.000 0.899 4 K CB -0.131 32.369 32.500 0.000 0.000 1.038 4 K HN 0.458 nan 8.250 nan 0.000 0.496 5 P HA 0.077 nan 4.420 nan 0.000 0.274 5 P C -1.263 176.037 177.300 -0.001 0.000 1.237 5 P CA -0.385 62.714 63.100 -0.001 0.000 0.793 5 P CB 0.630 32.330 31.700 -0.001 0.000 0.977 6 A N 2.027 124.846 122.820 -0.001 0.000 2.546 6 A HA -0.037 4.283 4.320 -0.000 0.000 0.243 6 A C 1.268 178.851 177.584 -0.001 0.000 1.063 6 A CA 0.344 52.381 52.037 -0.001 0.000 0.757 6 A CB -0.177 18.822 19.000 -0.002 0.000 0.991 6 A HN 0.546 nan 8.150 nan 0.000 0.503 7 K N 0.637 121.037 120.400 -0.000 0.000 2.155 7 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 7 K C 0.415 177.015 176.600 -0.001 0.000 1.052 7 K CA 1.686 57.972 56.287 -0.000 0.000 0.948 7 K CB 0.035 32.535 32.500 0.000 0.000 0.728 7 K HN 0.891 nan 8.250 nan 0.000 0.448 8 T N 0.643 115.197 114.554 -0.001 0.000 3.418 8 T HA 0.236 4.586 4.350 -0.000 0.000 0.315 8 T C -2.600 172.099 174.700 -0.002 0.000 1.447 8 T CA -1.702 60.397 62.100 -0.001 0.000 1.641 8 T CB 0.724 69.591 68.868 -0.001 0.000 0.904 8 T HN -0.090 nan 8.240 nan 0.000 0.640 9 P HA 0.106 nan 4.420 nan 0.000 0.263 9 P C -0.462 176.835 177.300 -0.005 0.000 1.175 9 P CA 0.194 63.292 63.100 -0.004 0.000 0.761 9 P CB 0.436 32.134 31.700 -0.004 0.000 0.794 10 T N 2.191 116.742 114.554 -0.006 0.000 2.811 10 T HA 0.254 4.604 4.350 -0.000 0.000 0.309 10 T C 0.806 175.499 174.700 -0.011 0.000 1.005 10 T CA -0.413 61.682 62.100 -0.008 0.000 0.955 10 T CB -0.030 68.832 68.868 -0.009 0.000 0.970 10 T HN 0.511 nan 8.240 nan 0.000 0.496 11 S N 4.008 119.702 115.700 -0.011 0.000 2.580 11 S HA 0.162 4.632 4.470 -0.000 0.000 0.266 11 S C -1.615 172.975 174.600 -0.016 0.000 1.354 11 S CA -1.032 57.160 58.200 -0.012 0.000 1.008 11 S CB 0.468 63.661 63.200 -0.011 0.000 0.898 11 S HN 0.230 nan 8.310 nan 0.000 0.555 12 P HA -0.168 nan 4.420 nan 0.000 0.215 12 P C 1.587 178.872 177.300 -0.026 0.000 1.157 12 P CA 1.404 64.491 63.100 -0.022 0.000 0.874 12 P CB 0.021 31.710 31.700 -0.019 0.000 0.790 13 K N 0.337 120.724 120.400 -0.021 0.000 2.009 13 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 13 K C 1.934 178.519 176.600 -0.025 0.000 1.049 13 K CA 1.833 58.107 56.287 -0.022 0.000 0.929 13 K CB -0.396 32.094 32.500 -0.016 0.000 0.714 13 K HN 0.128 nan 8.250 nan 0.000 0.440 14 E N 0.343 120.530 120.200 -0.021 0.000 2.118 14 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 14 E C 2.306 178.889 176.600 -0.027 0.000 0.992 14 E CA 1.373 57.761 56.400 -0.020 0.000 0.804 14 E CB -0.018 29.673 29.700 -0.015 0.000 0.741 14 E HN 0.448 nan 8.360 nan 0.000 0.458 15 Q N 0.184 119.965 119.800 -0.032 0.000 2.084 15 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 15 Q C 2.321 178.282 176.000 -0.065 0.000 0.978 15 Q CA 1.221 56.998 55.803 -0.043 0.000 0.844 15 Q CB -0.189 28.524 28.738 -0.041 0.000 0.898 15 Q HN 0.244 nan 8.270 nan 0.000 0.426 16 A N 1.006 123.788 122.820 -0.063 0.000 1.940 16 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 16 A C 2.010 179.547 177.584 -0.078 0.000 1.176 16 A CA 1.262 53.251 52.037 -0.079 0.000 0.631 16 A CB -0.640 18.325 19.000 -0.059 0.000 0.814 16 A HN 0.317 nan 8.150 nan 0.000 0.446 17 I N -0.721 119.818 120.570 -0.052 0.000 2.353 17 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 17 I C 2.677 178.770 176.117 -0.040 0.000 1.119 17 I CA 0.959 62.235 61.300 -0.039 0.000 1.417 17 I CB -0.608 37.378 38.000 -0.023 0.000 1.078 17 I HN 0.407 nan 8.210 nan 0.000 0.421 18 G N 1.070 109.845 108.800 -0.042 0.000 2.421 18 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 18 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 18 G C 1.748 176.616 174.900 -0.053 0.000 1.171 18 G CA 0.434 45.516 45.100 -0.030 0.000 0.775 18 G HN 0.296 nan 8.290 nan 0.000 0.543 19 L N 0.567 121.716 121.223 -0.124 0.000 2.017 19 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 19 L C 3.060 179.748 176.870 -0.303 0.000 1.073 19 L CA 1.713 56.393 54.840 -0.267 0.000 0.745 19 L CB -0.233 41.599 42.059 -0.380 0.000 0.894 19 L HN 0.201 nan 8.230 nan 0.000 0.432 20 S N -0.782 114.800 115.700 -0.196 0.000 2.353 20 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 20 S C 1.853 176.468 174.600 0.024 0.000 1.035 20 S CA 1.603 59.747 58.200 -0.093 0.000 1.025 20 S CB -0.409 62.759 63.200 -0.054 0.000 0.902 20 S HN 0.342 nan 8.310 nan 0.000 0.440 21 V N 1.634 121.564 119.914 0.026 0.000 2.490 21 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 21 V C 2.452 178.628 176.094 0.136 0.000 1.061 21 V CA 2.000 64.341 62.300 0.068 0.000 1.064 21 V CB -1.324 30.525 31.823 0.043 0.000 0.670 21 V HN 0.512 nan 8.190 nan 0.000 0.461 22 T N 0.153 114.801 114.554 0.157 0.000 2.701 22 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 22 T C 1.728 176.701 174.700 0.455 0.000 1.040 22 T CA 1.614 63.884 62.100 0.284 0.000 1.147 22 T CB -0.371 68.645 68.868 0.247 0.000 0.865 22 T HN 0.289 nan 8.240 nan 0.000 0.426 23 F N 1.032 121.030 119.950 0.079 0.000 2.091 23 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 23 F C 2.157 178.041 175.800 0.140 0.000 1.103 23 F CA 0.365 58.400 58.000 0.058 0.000 1.228 23 F CB -1.233 37.773 39.000 0.010 0.000 0.984 23 F HN 0.064 nan 8.300 nan 0.000 0.477 24 L N 0.127 121.536 121.223 0.309 0.000 2.083 24 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 24 L C 2.697 179.674 176.870 0.178 0.000 1.083 24 L CA 2.061 57.019 54.840 0.198 0.000 0.752 24 L CB -1.500 40.639 42.059 0.133 0.000 0.899 24 L HN 0.257 nan 8.230 nan 0.000 0.433 25 S N -1.989 113.829 115.700 0.197 0.000 2.442 25 S HA -0.143 4.327 4.470 -0.000 0.000 0.236 25 S C 1.940 176.584 174.600 0.075 0.000 1.007 25 S CA 0.839 59.104 58.200 0.108 0.000 0.965 25 S CB -0.696 62.552 63.200 0.081 0.000 0.773 25 S HN 0.297 nan 8.310 nan 0.000 0.504 26 F N 1.300 121.274 119.950 0.040 0.000 2.220 26 F HA 0.386 4.913 4.527 -0.000 0.000 0.290 26 F C 2.146 177.955 175.800 0.014 0.000 1.080 26 F CA 0.561 58.569 58.000 0.013 0.000 1.318 26 F CB -0.246 38.739 39.000 -0.026 0.000 1.063 26 F HN 0.122 nan 8.300 nan 0.000 0.498 27 L N -0.661 120.696 121.223 0.224 0.000 2.131 27 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 27 L C 2.254 179.199 176.870 0.125 0.000 1.087 27 L CA 0.792 55.716 54.840 0.139 0.000 0.767 27 L CB -0.718 41.403 42.059 0.102 0.000 0.917 27 L HN 0.151 nan 8.230 nan 0.000 0.441 28 L N -0.027 121.264 121.223 0.114 0.000 1.976 28 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 28 L C 0.097 177.044 176.870 0.128 0.000 1.071 28 L CA 1.628 56.531 54.840 0.104 0.000 0.746 28 L CB -1.968 40.132 42.059 0.067 0.000 0.890 28 L HN 0.207 nan 8.230 nan 0.000 0.432 29 P HA -0.173 nan 4.420 nan 0.000 0.215 29 P C 1.472 178.894 177.300 0.203 0.000 1.153 29 P CA 1.811 64.968 63.100 0.094 0.000 0.853 29 P CB -0.008 31.699 31.700 0.011 0.000 0.788 30 A N -0.285 122.633 122.820 0.162 0.000 1.898 30 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 30 A C 2.495 180.208 177.584 0.215 0.000 1.181 30 A CA 1.956 54.098 52.037 0.175 0.000 0.620 30 A CB -1.862 17.216 19.000 0.130 0.000 0.819 30 A HN 0.270 nan 8.150 nan 0.000 0.442 31 G N -1.611 107.311 108.800 0.203 0.000 2.422 31 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 31 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 31 G C 1.382 176.456 174.900 0.290 0.000 1.146 31 G CA 1.081 46.301 45.100 0.201 0.000 0.769 31 G HN 0.676 nan 8.290 nan 0.000 0.547 32 W N 0.957 122.345 121.300 0.147 0.000 2.354 32 W HA -0.130 4.530 4.660 -0.000 0.000 0.315 32 W C 2.573 179.333 176.519 0.402 0.000 1.206 32 W CA 2.046 59.538 57.345 0.244 0.000 1.290 32 W CB -0.473 29.092 29.460 0.174 0.000 1.152 32 W HN 0.036 nan 8.180 nan 0.000 0.489 33 V N 1.152 121.404 119.914 0.564 0.000 2.287 33 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 33 V C 2.352 178.609 176.094 0.270 0.000 1.053 33 V CA 2.111 64.663 62.300 0.420 0.000 1.027 33 V CB -1.137 30.922 31.823 0.392 0.000 0.646 33 V HN 0.251 nan 8.190 nan 0.000 0.447 34 L N -1.415 119.932 121.223 0.206 0.000 2.131 34 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 34 L C 2.460 179.345 176.870 0.025 0.000 1.092 34 L CA 1.900 56.807 54.840 0.111 0.000 0.759 34 L CB -0.635 41.486 42.059 0.105 0.000 0.903 34 L HN 0.430 nan 8.230 nan 0.000 0.435 35 Y N 0.593 120.821 120.300 -0.119 0.000 2.181 35 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 35 Y C 1.962 177.548 175.900 -0.523 0.000 1.146 35 Y CA 1.722 59.638 58.100 -0.307 0.000 1.164 35 Y CB -0.156 38.081 38.460 -0.372 0.000 0.982 35 Y HN 0.239 nan 8.280 nan 0.000 0.515 36 H N -0.253 118.625 119.070 -0.320 0.000 2.567 36 H HA 0.132 4.688 4.556 -0.000 0.000 0.294 36 H C 1.830 176.636 175.328 -0.869 0.000 1.050 36 H CA 0.099 55.725 56.048 -0.704 0.000 1.168 36 H CB -0.097 29.043 29.762 -1.037 0.000 1.422 36 H HN 0.356 nan 8.280 nan 0.000 0.562 37 L N 0.596 121.618 121.223 -0.335 0.000 1.955 37 L HA -0.262 4.079 4.340 -0.000 0.000 0.213 37 L C 1.816 178.572 176.870 -0.189 0.000 1.072 37 L CA 2.381 57.137 54.840 -0.140 0.000 0.755 37 L CB -0.253 41.777 42.059 -0.049 0.000 0.888 37 L HN 0.516 nan 8.230 nan 0.000 0.432 38 D N -1.472 118.799 120.400 -0.214 0.000 2.190 38 D HA -0.284 4.356 4.640 -0.000 0.000 0.200 38 D C 1.688 177.873 176.300 -0.192 0.000 0.992 38 D CA 1.553 55.451 54.000 -0.171 0.000 0.854 38 D CB -0.507 40.184 40.800 -0.182 0.000 0.936 38 D HN 0.304 nan 8.370 nan 0.000 0.462 39 N N -1.453 117.051 118.700 -0.327 0.000 2.364 39 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 39 N C 0.741 176.114 175.510 -0.228 0.000 1.022 39 N CA 0.891 53.752 53.050 -0.316 0.000 0.883 39 N CB 0.007 38.239 38.487 -0.423 0.000 0.965 39 N HN 0.227 nan 8.380 nan 0.000 0.438 40 Y N -0.036 120.243 120.300 -0.035 0.000 2.389 40 Y HA 0.238 4.788 4.550 -0.000 0.000 0.292 40 Y C 1.897 177.784 175.900 -0.021 0.000 1.117 40 Y CA 0.353 58.437 58.100 -0.026 0.000 1.195 40 Y CB -0.203 38.243 38.460 -0.024 0.000 1.076 40 Y HN -0.069 nan 8.280 nan 0.000 0.548 41 K N 0.421 120.876 120.400 0.092 0.000 2.147 41 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 41 K C 1.389 178.002 176.600 0.021 0.000 1.049 41 K CA 1.038 57.352 56.287 0.046 0.000 0.936 41 K CB -0.004 32.503 32.500 0.012 0.000 0.722 41 K HN 0.012 nan 8.250 nan 0.000 0.446 42 K N 1.070 121.473 120.400 0.004 0.000 2.551 42 K HA 0.123 4.443 4.320 -0.000 0.000 0.192 42 K C -0.015 176.593 176.600 0.012 0.000 1.027 42 K CA 0.251 56.536 56.287 -0.004 0.000 1.059 42 K CB -0.069 32.416 32.500 -0.024 0.000 0.831 42 K HN 0.053 nan 8.250 nan 0.000 0.508 43 S N 0.000 115.719 115.700 0.032 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.223 58.200 0.038 0.000 1.107 43 S CB 0.000 63.214 63.200 0.023 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517