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 1unc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSIEDFTQAF GMTPAAFSAL PRWKQQNLKK EKGLF 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 L HA 0.000 3.905 4.340 -0.725 0.000 0.249 1 L C 0.000 176.668 176.870 -0.337 0.000 1.165 1 L CA 0.000 54.369 54.840 -0.785 0.000 0.813 1 L CB 0.000 41.547 42.059 -0.853 0.000 0.961 2 S N 2.776 118.355 115.700 -0.202 0.000 2.655 2 S HA 0.194 4.586 4.470 -0.129 0.000 0.265 2 S C 1.006 175.556 174.600 -0.083 0.000 1.240 2 S CA -1.187 56.942 58.200 -0.118 0.000 0.986 2 S CB 2.475 65.635 63.200 -0.066 0.000 0.985 2 S HN -0.222 7.979 8.310 -0.183 0.000 0.562 3 I N 2.656 123.182 120.570 -0.075 0.000 2.264 3 I HA -0.457 3.651 4.170 -0.103 0.000 0.248 3 I C 1.997 178.143 176.117 0.048 0.000 1.111 3 I CA 3.007 64.280 61.300 -0.046 0.000 1.382 3 I CB -0.208 37.759 38.000 -0.055 0.000 1.060 3 I HN 0.621 8.783 8.210 -0.079 0.000 0.418 4 E N -0.042 120.175 120.200 0.027 0.000 2.047 4 E HA -0.278 4.101 4.350 0.048 0.000 0.191 4 E C 2.592 179.232 176.600 0.065 0.000 0.987 4 E CA 3.115 59.540 56.400 0.042 0.000 0.799 4 E CB -0.935 28.777 29.700 0.020 0.000 0.752 4 E HN 0.165 8.516 8.360 -0.001 0.008 0.449 5 D N -0.322 120.114 120.400 0.059 0.000 2.117 5 D HA -0.280 4.411 4.640 0.084 0.000 0.197 5 D C 2.126 178.523 176.300 0.161 0.000 0.987 5 D CA 3.279 57.332 54.000 0.088 0.000 0.829 5 D CB 0.212 41.039 40.800 0.045 0.000 0.961 5 D HN -0.376 8.009 8.370 0.025 0.000 0.460 6 F N 0.198 120.125 119.950 -0.039 0.000 2.046 6 F HA -0.326 4.219 4.527 0.031 0.000 0.297 6 F C 0.999 176.794 175.800 -0.008 0.000 1.123 6 F CA 3.550 61.525 58.000 -0.042 0.000 1.199 6 F CB 0.073 38.980 39.000 -0.156 0.000 0.972 6 F HN 0.032 8.449 8.300 0.195 0.000 0.474 7 T N -1.884 112.770 114.554 0.168 0.000 2.684 7 T HA -0.445 4.010 4.350 -0.153 -0.197 0.267 7 T C 2.374 177.058 174.700 -0.027 0.000 1.036 7 T CA 2.743 64.844 62.100 0.002 0.000 1.148 7 T CB 0.185 69.099 68.868 0.076 0.000 0.863 7 T HN -0.355 8.058 8.240 0.289 0.000 0.436 8 Q N 1.787 121.597 119.800 0.017 0.000 2.167 8 Q HA -0.165 4.173 4.340 -0.004 0.000 0.202 8 Q C 2.226 178.217 176.000 -0.015 0.000 0.970 8 Q CA 2.251 58.057 55.803 0.005 0.000 0.855 8 Q CB -0.485 28.263 28.738 0.018 0.000 0.911 8 Q HN -0.115 8.184 8.270 0.048 0.000 0.438 9 A N -0.440 122.374 122.820 -0.009 0.000 2.648 9 A HA -0.009 4.255 4.320 -0.093 0.000 0.269 9 A C -1.625 175.824 177.584 -0.225 0.000 1.392 9 A CA 0.539 52.529 52.037 -0.078 0.000 1.019 9 A CB -1.190 17.808 19.000 -0.004 0.000 1.009 9 A HN -0.302 7.847 8.150 0.029 0.019 0.565 10 F N -3.343 116.475 119.950 -0.220 0.000 1.798 10 F HA -0.001 4.408 4.527 -0.197 0.000 0.311 10 F C -0.246 175.433 175.800 -0.201 0.000 1.089 10 F CA 0.671 58.507 58.000 -0.274 0.000 1.238 10 F CB 2.582 41.239 39.000 -0.572 0.000 1.668 10 F HN -0.732 7.445 8.300 -0.035 0.102 0.415 11 G N 0.307 109.118 108.800 0.017 0.000 2.140 11 G HA2 -0.365 3.596 3.960 0.002 0.000 0.211 11 G HA3 -0.365 3.616 3.960 -0.020 -0.034 0.211 11 G C -1.099 173.778 174.900 -0.038 0.000 1.013 11 G CA 0.186 45.279 45.100 -0.011 0.000 0.705 11 G HN -0.145 8.135 8.290 -0.017 0.000 0.508 12 M N -3.649 115.876 119.600 -0.124 0.000 2.593 12 M HA 0.466 4.908 4.480 -0.062 0.000 0.290 12 M C -2.342 173.879 176.300 -0.131 0.000 1.244 12 M CA -1.548 53.668 55.300 -0.140 0.000 0.857 12 M CB 2.402 34.889 32.600 -0.189 0.000 1.738 12 M HN -0.601 7.572 8.290 -0.195 0.000 0.461 13 T N 0.219 114.765 114.554 -0.012 0.000 2.919 13 T HA 0.290 4.696 4.350 0.093 0.000 0.302 13 T C -0.178 174.667 174.700 0.241 0.000 1.031 13 T CA -1.738 60.413 62.100 0.084 0.000 1.127 13 T CB 1.187 70.091 68.868 0.060 0.000 0.952 13 T HN 0.336 8.571 8.240 -0.008 0.000 0.540 14 P HA -0.054 4.752 4.420 0.642 0.000 0.226 14 P C 0.272 177.663 177.300 0.152 0.000 1.153 14 P CA 1.735 64.999 63.100 0.274 0.000 0.777 14 P CB -0.080 31.519 31.700 -0.168 0.000 0.794 15 A N -1.218 121.663 122.820 0.102 0.000 1.872 15 A HA -0.191 4.151 4.320 0.038 0.000 0.214 15 A C 1.702 179.333 177.584 0.079 0.000 1.187 15 A CA 2.996 55.070 52.037 0.062 0.000 0.614 15 A CB -0.929 18.092 19.000 0.034 0.000 0.826 15 A HN 0.374 8.540 8.150 0.100 0.044 0.442 16 A N -1.013 121.864 122.820 0.095 0.000 1.908 16 A HA -0.264 4.081 4.320 0.043 0.000 0.218 16 A C 2.031 179.689 177.584 0.125 0.000 1.181 16 A CA 2.724 54.810 52.037 0.082 0.000 0.627 16 A CB -0.695 18.343 19.000 0.064 0.000 0.818 16 A HN -0.566 7.642 8.150 0.097 0.000 0.445 17 F N -1.518 118.434 119.950 0.004 0.000 2.095 17 F HA -0.353 4.129 4.527 -0.076 0.000 0.298 17 F C 2.122 177.902 175.800 -0.034 0.000 1.104 17 F CA 2.549 60.553 58.000 0.008 0.000 1.232 17 F CB 0.002 39.184 39.000 0.303 0.000 0.987 17 F HN -0.347 8.169 8.300 0.361 0.000 0.475 18 S N -0.544 115.227 115.700 0.118 0.000 2.383 18 S HA -0.411 4.223 4.470 -0.032 -0.183 0.229 18 S C 2.200 176.767 174.600 -0.055 0.000 1.030 18 S CA 2.719 60.917 58.200 -0.002 0.000 1.002 18 S CB -0.270 62.932 63.200 0.004 0.000 0.829 18 S HN 0.013 8.252 8.310 0.192 0.186 0.467 19 A N 0.926 123.723 122.820 -0.038 0.000 2.024 19 A HA -0.191 4.105 4.320 -0.040 0.000 0.220 19 A C 0.542 178.070 177.584 -0.093 0.000 1.164 19 A CA 1.595 53.602 52.037 -0.050 0.000 0.643 19 A CB -0.238 18.745 19.000 -0.029 0.000 0.806 19 A HN -0.562 7.571 8.150 -0.001 0.016 0.451 20 L N -1.513 119.614 121.223 -0.161 0.000 2.464 20 L HA 0.107 4.342 4.340 -0.174 0.000 0.264 20 L C -2.005 174.726 176.870 -0.231 0.000 1.199 20 L CA -2.199 52.504 54.840 -0.228 0.000 0.818 20 L CB -0.952 40.886 42.059 -0.369 0.000 1.102 20 L HN -0.782 7.203 8.230 -0.175 0.140 0.473 21 P HA 0.005 4.373 4.420 -0.086 0.000 0.265 21 P C -0.164 176.949 177.300 -0.312 0.000 1.193 21 P CA -0.182 62.804 63.100 -0.190 0.000 0.765 21 P CB 0.951 32.596 31.700 -0.092 0.000 0.823 22 R N 4.697 125.113 120.500 -0.139 0.000 2.105 22 R HA -0.332 3.906 4.340 -0.170 0.000 0.239 22 R C 2.001 178.237 176.300 -0.107 0.000 1.135 22 R CA 4.192 60.224 56.100 -0.113 0.000 0.967 22 R CB -0.277 30.016 30.300 -0.012 0.000 0.861 22 R HN 0.603 8.842 8.270 -0.052 0.000 0.442 23 W N -3.744 117.528 121.300 -0.046 0.000 2.355 23 W HA -0.287 4.365 4.660 -0.013 0.000 0.309 23 W C 1.228 177.723 176.519 -0.040 0.000 1.206 23 W CA 2.167 59.495 57.345 -0.028 0.000 1.284 23 W CB -0.753 28.696 29.460 -0.018 0.000 1.145 23 W HN -0.009 8.221 8.180 0.122 0.022 0.502 24 K N 1.322 120.824 120.400 -1.497 0.000 1.984 24 K HA -0.471 2.799 4.320 -1.751 0.000 0.209 24 K C 1.921 178.085 176.600 -0.726 0.000 1.046 24 K CA 3.070 58.414 56.287 -1.571 0.000 0.934 24 K CB -0.415 31.112 32.500 -1.622 0.000 0.717 24 K HN -0.684 6.468 8.250 -1.830 0.000 0.438 25 Q N -0.936 118.434 119.800 -0.717 0.000 2.084 25 Q HA -0.539 3.022 4.340 -1.299 0.000 0.215 25 Q C 2.526 178.255 176.000 -0.453 0.000 1.020 25 Q CA 3.504 58.789 55.803 -0.862 0.000 0.887 25 Q CB -0.189 28.125 28.738 -0.707 0.000 0.975 25 Q HN -0.398 7.422 8.270 -0.751 0.000 0.413 26 Q N -2.747 116.960 119.800 -0.155 0.000 2.123 26 Q HA -0.244 4.243 4.340 0.246 0.000 0.199 26 Q C 2.441 178.528 176.000 0.146 0.000 0.966 26 Q CA 2.766 58.628 55.803 0.098 0.000 0.845 26 Q CB -0.050 28.747 28.738 0.097 0.000 0.907 26 Q HN -0.511 7.639 8.270 -0.199 0.000 0.439 27 N N 1.349 120.092 118.700 0.071 0.000 2.205 27 N HA -0.275 4.561 4.740 0.161 0.000 0.186 27 N C 2.303 177.899 175.510 0.143 0.000 1.015 27 N CA 3.243 56.366 53.050 0.122 0.000 0.862 27 N CB -0.132 38.449 38.487 0.156 0.000 0.986 27 N HN -0.317 7.981 8.380 -0.023 0.068 0.429 28 L N -1.746 119.559 121.223 0.137 0.000 2.012 28 L HA -0.311 4.360 4.340 0.220 -0.199 0.210 28 L C 2.632 179.797 176.870 0.492 0.000 1.073 28 L CA 3.140 58.167 54.840 0.312 0.000 0.748 28 L CB -0.463 41.830 42.059 0.390 0.000 0.891 28 L HN 0.225 8.340 8.230 -0.004 0.113 0.431 29 K N -1.836 118.931 120.400 0.612 0.000 2.116 29 K HA -0.301 4.330 4.320 0.518 0.000 0.203 29 K C 1.907 178.677 176.600 0.284 0.000 1.052 29 K CA 3.242 59.865 56.287 0.559 0.000 0.952 29 K CB -0.272 32.651 32.500 0.704 0.000 0.729 29 K HN -0.506 8.091 8.250 0.579 0.000 0.446 30 K N -1.707 118.838 120.400 0.242 0.000 2.076 30 K HA -0.262 4.144 4.320 0.143 0.000 0.204 30 K C 2.835 179.498 176.600 0.106 0.000 1.051 30 K CA 3.550 59.932 56.287 0.158 0.000 0.949 30 K CB 0.109 32.702 32.500 0.155 0.000 0.726 30 K HN -0.093 8.319 8.250 0.270 0.000 0.443 31 E N -0.135 120.132 120.200 0.113 0.000 2.150 31 E HA -0.198 4.191 4.350 0.066 0.000 0.193 31 E C 1.437 178.061 176.600 0.039 0.000 0.985 31 E CA 2.529 58.975 56.400 0.077 0.000 0.814 31 E CB -0.696 29.058 29.700 0.090 0.000 0.752 31 E HN 0.221 8.559 8.360 0.146 0.109 0.466 32 K N -2.859 117.559 120.400 0.030 0.000 2.504 32 K HA -0.104 4.184 4.320 -0.053 0.000 0.195 32 K C 0.051 176.617 176.600 -0.058 0.000 1.036 32 K CA -0.001 56.258 56.287 -0.048 0.000 0.984 32 K CB 0.021 32.431 32.500 -0.150 0.000 0.788 32 K HN -0.673 7.610 8.250 0.079 0.014 0.488 33 G N -1.851 106.936 108.800 -0.022 0.000 2.153 33 G HA2 -0.316 3.607 3.960 -0.061 0.000 0.252 33 G HA3 -0.316 3.692 3.960 -0.029 -0.066 0.252 33 G C 0.345 175.181 174.900 -0.107 0.000 0.994 33 G CA 1.090 46.159 45.100 -0.050 0.000 0.698 33 G HN -0.370 7.718 8.290 0.019 0.213 0.521 34 L N -1.459 119.722 121.223 -0.071 0.000 2.013 34 L HA -0.114 4.103 4.340 -0.205 0.000 0.204 34 L C 0.160 176.842 176.870 -0.313 0.000 1.081 34 L CA 2.309 57.084 54.840 -0.107 0.000 0.751 34 L CB 0.477 42.581 42.059 0.076 0.000 0.901 34 L HN -0.226 7.965 8.230 -0.006 0.036 0.440 35 F N 0.000 120.002 119.950 0.087 0.000 0.000 35 F HA 0.000 4.568 4.527 0.068 0.000 0.000 35 F CA 0.000 58.056 58.000 0.093 0.000 0.000 35 F CB 0.000 39.063 39.000 0.105 0.000 0.000 35 F HN 0.000 8.468 8.300 0.281 0.000 0.000