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 1i8h_1_B DATA FIRST_RESID 1 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYF NHITNASQWE RPSGNSSSG 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 K HA 0.000 4.324 4.320 0.006 0.000 0.191 1 K C 0.000 176.595 176.600 -0.009 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 L N -0.716 120.504 121.223 -0.005 0.000 2.475 2 L HA 0.354 4.618 4.340 -0.127 0.000 0.250 2 L C -1.633 175.219 176.870 -0.030 0.000 1.224 2 L CA -0.893 53.908 54.840 -0.064 0.000 0.821 2 L CB -0.585 41.457 42.059 -0.029 0.000 1.141 2 L HN -0.171 8.071 8.230 0.021 0.000 0.494 3 P HA 0.266 4.746 4.420 0.100 0.000 0.274 3 P C -2.098 175.405 177.300 0.338 0.000 1.237 3 P CA -1.480 61.711 63.100 0.152 0.000 0.793 3 P CB -0.460 31.356 31.700 0.193 0.000 0.977 4 P HA -0.059 4.466 4.420 0.176 0.000 0.276 4 P C 0.050 177.472 177.300 0.204 0.000 1.243 4 P CA 0.527 63.743 63.100 0.194 0.000 0.768 4 P CB -0.024 31.747 31.700 0.118 0.000 0.856 5 G N 2.827 111.729 108.800 0.170 0.000 2.142 5 G HA2 -0.258 3.756 3.960 0.090 0.000 0.225 5 G HA3 -0.258 3.730 3.960 0.047 0.000 0.225 5 G C -1.093 173.858 174.900 0.085 0.000 1.015 5 G CA -0.198 44.966 45.100 0.107 0.000 0.716 5 G HN 0.232 8.621 8.290 0.165 0.000 0.508 6 W N -1.421 119.971 121.300 0.153 0.000 2.630 6 W HA 0.352 5.177 4.660 0.275 0.000 0.365 6 W C -0.857 175.817 176.519 0.258 0.000 1.270 6 W CA -0.642 56.842 57.345 0.233 0.000 1.291 6 W CB 2.684 32.273 29.460 0.215 0.000 1.440 6 W HN -0.744 7.766 8.180 0.550 0.000 0.652 7 E N -1.071 119.553 120.200 0.706 0.000 2.433 7 E HA 0.360 4.929 4.350 0.365 0.000 0.278 7 E C -2.190 174.672 176.600 0.438 0.000 0.976 7 E CA -1.643 55.038 56.400 0.468 0.000 0.793 7 E CB 4.450 34.346 29.700 0.327 0.000 1.311 7 E HN 0.584 9.518 8.360 0.956 0.000 0.460 8 K N 1.436 121.895 120.400 0.099 0.000 2.263 8 K HA 0.257 4.513 4.320 -0.313 -0.124 0.272 8 K C -0.620 175.930 176.600 -0.083 0.000 1.033 8 K CA -1.211 54.952 56.287 -0.206 0.000 0.884 8 K CB 0.321 32.505 32.500 -0.527 0.000 1.107 8 K HN 0.326 8.638 8.250 0.103 0.000 0.460 9 R N 3.688 124.164 120.500 -0.041 0.000 2.674 9 R HA 0.207 4.512 4.340 -0.059 0.000 0.266 9 R C -1.447 174.771 176.300 -0.137 0.000 1.016 9 R CA -2.054 54.014 56.100 -0.053 0.000 1.062 9 R CB 2.222 32.524 30.300 0.003 0.000 1.142 9 R HN -0.135 7.983 8.270 -0.098 0.093 0.517 10 M N 0.243 119.766 119.600 -0.127 0.000 2.277 10 M HA 0.126 4.677 4.480 -0.256 -0.225 0.282 10 M C -1.353 174.882 176.300 -0.108 0.000 1.074 10 M CA -0.979 54.230 55.300 -0.151 0.000 0.954 10 M CB 2.406 34.950 32.600 -0.094 0.000 1.672 10 M HN 0.180 8.413 8.290 -0.094 0.000 0.471 11 S N 1.809 117.440 115.700 -0.116 0.000 3.294 11 S HA -0.270 4.311 4.470 -0.036 -0.133 0.853 11 S C -1.347 173.233 174.600 -0.034 0.000 1.111 11 S CA 0.897 59.066 58.200 -0.051 0.000 1.104 11 S CB -0.143 63.041 63.200 -0.027 0.000 0.765 11 S HN 0.192 8.377 8.310 -0.198 0.006 0.265 12 R N 4.760 125.253 120.500 -0.011 0.000 3.007 12 R HA 0.021 4.351 4.340 -0.017 0.000 0.162 12 R C 0.679 176.979 176.300 0.000 0.000 1.083 12 R CA 0.617 56.712 56.100 -0.009 0.000 1.093 12 R CB 0.352 30.646 30.300 -0.009 0.000 1.305 12 R HN 0.266 8.538 8.270 0.003 0.000 0.511 13 S N 0.146 115.854 115.700 0.012 0.000 3.200 13 S HA 0.063 4.539 4.470 0.010 0.000 0.209 13 S C 1.315 175.930 174.600 0.025 0.000 0.869 13 S CA -0.068 58.141 58.200 0.016 0.000 0.820 13 S CB 0.468 63.677 63.200 0.016 0.000 0.834 13 S HN -0.233 8.087 8.310 0.018 0.000 0.622 14 S N 2.717 118.440 115.700 0.038 0.000 2.603 14 S HA -0.029 4.465 4.470 0.039 0.000 0.229 14 S C -0.119 174.516 174.600 0.058 0.000 0.972 14 S CA 0.352 58.581 58.200 0.048 0.000 0.935 14 S CB 0.012 63.248 63.200 0.059 0.000 0.769 14 S HN -0.154 8.179 8.310 0.039 0.000 0.536 15 G N -0.253 108.580 108.800 0.054 0.000 2.467 15 G HA2 -0.285 3.697 3.960 0.037 0.000 0.242 15 G HA3 -0.285 3.716 3.960 0.067 0.000 0.242 15 G C -2.252 172.710 174.900 0.103 0.000 1.127 15 G CA -0.043 45.094 45.100 0.062 0.000 0.924 15 G HN -0.388 7.857 8.290 0.043 0.071 0.499 16 R N -1.893 118.654 120.500 0.079 0.000 2.621 16 R HA 0.508 4.963 4.340 0.192 0.000 0.284 16 R C -1.908 174.343 176.300 -0.081 0.000 0.998 16 R CA -1.118 55.051 56.100 0.116 0.000 0.895 16 R CB 2.927 33.399 30.300 0.288 0.000 1.195 16 R HN -0.425 7.872 8.270 0.045 0.000 0.450 17 V N -1.560 118.077 119.914 -0.461 0.000 2.264 17 V HA -0.179 3.704 4.120 -0.396 0.000 0.304 17 V C -1.937 173.437 176.094 -1.200 0.000 1.719 17 V CA 0.710 62.676 62.300 -0.556 0.000 0.765 17 V CB 1.329 33.075 31.823 -0.129 0.000 1.246 17 V HN 0.071 7.891 8.190 -0.616 0.000 0.315 18 Y N 1.464 121.894 120.300 0.217 0.000 2.844 18 Y HA 0.456 5.101 4.550 0.028 -0.078 0.256 18 Y C -0.312 175.616 175.900 0.047 0.000 1.134 18 Y CA -0.280 57.922 58.100 0.168 0.000 1.209 18 Y CB 2.391 41.037 38.460 0.311 0.000 1.418 18 Y HN 0.427 8.570 8.280 -0.229 0.000 0.459 19 Y N -3.134 117.340 120.300 0.290 0.000 2.558 19 Y HA 0.334 5.304 4.550 0.425 -0.165 0.333 19 Y C -2.580 173.651 175.900 0.552 0.000 1.125 19 Y CA -0.215 58.147 58.100 0.436 0.000 1.039 19 Y CB 4.945 43.633 38.460 0.380 0.000 1.331 19 Y HN -0.602 7.925 8.280 0.412 0.000 0.456 20 F N 2.590 122.911 119.950 0.618 0.000 2.630 20 F HA 0.596 5.400 4.527 0.178 -0.170 0.325 20 F C -2.593 173.181 175.800 -0.043 0.000 1.184 20 F CA -1.193 56.954 58.000 0.245 0.000 1.011 20 F CB 4.189 43.264 39.000 0.126 0.000 1.268 20 F HN 1.118 9.941 8.300 1.028 0.094 0.480 21 N N 8.441 126.634 118.700 -0.845 0.000 2.442 21 N HA 0.012 3.786 4.740 -1.609 0.000 0.265 21 N C -0.063 175.084 175.510 -0.605 0.000 1.138 21 N CA 0.061 52.407 53.050 -1.174 0.000 0.956 21 N CB 1.509 39.243 38.487 -1.256 0.000 1.067 21 N HN 0.574 8.467 8.380 -0.812 0.000 0.474 22 H N 8.307 127.207 119.070 -0.283 0.000 2.355 22 H HA 0.029 4.706 4.556 0.203 0.000 0.303 22 H C 1.476 176.758 175.328 -0.076 0.000 1.061 22 H CA 3.441 59.490 56.048 0.002 0.000 1.368 22 H CB 1.204 31.030 29.762 0.107 0.000 1.412 22 H HN 0.747 8.811 8.280 -0.192 0.101 0.523 23 I N -3.727 116.836 120.570 -0.010 0.000 2.179 23 I HA -0.343 3.831 4.170 0.007 0.000 0.242 23 I C 1.721 177.775 176.117 -0.106 0.000 1.088 23 I CA 3.539 64.814 61.300 -0.042 0.000 1.357 23 I CB -0.309 37.672 38.000 -0.031 0.000 1.051 23 I HN -0.425 7.762 8.210 -0.038 0.000 0.409 24 T N -0.522 113.916 114.554 -0.193 0.000 2.737 24 T HA -0.200 4.062 4.350 -0.146 0.000 0.265 24 T C -0.114 174.443 174.700 -0.239 0.000 1.038 24 T CA 1.951 63.925 62.100 -0.211 0.000 1.144 24 T CB 0.319 69.029 68.868 -0.264 0.000 0.866 24 T HN -0.104 7.985 8.240 -0.252 0.000 0.434 25 N N -1.559 116.922 118.700 -0.364 0.000 2.792 25 N HA -0.440 3.995 4.740 -0.695 -0.112 0.258 25 N C -2.147 173.026 175.510 -0.562 0.000 1.118 25 N CA 0.969 53.745 53.050 -0.457 0.000 0.672 25 N CB -1.578 36.794 38.487 -0.193 0.000 0.913 25 N HN -0.295 7.831 8.380 -0.424 0.000 0.562 26 A N 0.237 122.544 122.820 -0.855 0.000 2.375 26 A HA 0.389 4.470 4.320 -0.398 0.000 0.295 26 A C -1.644 175.531 177.584 -0.682 0.000 1.066 26 A CA -0.548 51.138 52.037 -0.586 0.000 0.722 26 A CB 3.186 21.968 19.000 -0.363 0.000 1.206 26 A HN -0.256 7.205 8.150 -1.147 0.000 0.435 27 S N 3.221 118.730 115.700 -0.318 0.000 2.565 27 S HA 0.240 4.817 4.470 0.178 0.000 0.274 27 S C -0.140 174.516 174.600 0.094 0.000 1.309 27 S CA 0.128 58.350 58.200 0.037 0.000 1.043 27 S CB 0.772 64.078 63.200 0.178 0.000 0.939 27 S HN 0.241 8.424 8.310 -0.213 0.000 0.504 28 Q N 4.040 123.986 119.800 0.243 0.000 2.626 28 Q HA 0.409 4.864 4.340 0.192 0.000 0.300 28 Q C -1.606 174.661 176.000 0.446 0.000 0.988 28 Q CA -1.231 54.750 55.803 0.296 0.000 0.761 28 Q CB 3.089 32.010 28.738 0.306 0.000 1.494 28 Q HN 0.698 9.169 8.270 0.335 0.000 0.439 29 W N -1.827 119.625 121.300 0.254 0.000 2.616 29 W HA 0.389 5.320 4.660 0.451 0.000 0.419 29 W C -1.884 174.873 176.519 0.397 0.000 0.835 29 W CA -3.064 54.508 57.345 0.379 0.000 2.483 29 W CB -0.207 29.446 29.460 0.322 0.000 1.289 29 W HN 0.096 8.652 8.180 0.627 0.000 0.755 30 E N -0.744 119.751 120.200 0.491 0.000 2.423 30 E HA 0.073 4.531 4.350 0.180 0.000 0.280 30 E C -1.381 175.205 176.600 -0.024 0.000 1.030 30 E CA -1.212 55.312 56.400 0.207 0.000 0.812 30 E CB 2.358 32.102 29.700 0.075 0.000 1.313 30 E HN -0.768 7.832 8.360 0.519 0.071 0.456 31 R N 1.171 121.426 120.500 -0.408 0.000 2.817 31 R HA -0.003 3.002 4.340 -2.226 0.000 0.264 31 R C 0.595 176.548 176.300 -0.579 0.000 1.009 31 R CA 0.145 55.647 56.100 -0.996 0.000 1.133 31 R CB -0.090 29.849 30.300 -0.602 0.000 1.013 31 R HN 0.248 8.404 8.270 -0.190 0.000 0.453 32 P HA -0.043 4.364 4.420 -0.023 0.000 0.261 32 P C -0.455 176.755 177.300 -0.149 0.000 1.297 32 P CA 0.337 63.294 63.100 -0.238 0.000 0.757 32 P CB -1.305 30.257 31.700 -0.231 0.000 1.149 33 S N -1.492 114.101 115.700 -0.179 0.000 4.130 33 S HA -0.534 3.860 4.470 -0.127 0.000 0.326 33 S C 0.259 174.791 174.600 -0.114 0.000 1.851 33 S CA 2.542 60.670 58.200 -0.119 0.000 4.216 33 S CB -0.879 62.283 63.200 -0.063 0.000 0.301 33 S HN 0.147 8.164 8.310 -0.241 0.148 0.455 34 G N 2.816 111.565 108.800 -0.085 0.000 2.371 34 G HA2 -0.459 3.473 3.960 -0.046 0.000 0.299 34 G HA3 -0.459 3.446 3.960 -0.092 0.000 0.299 34 G C -1.757 173.109 174.900 -0.057 0.000 1.014 34 G CA 0.937 45.995 45.100 -0.070 0.000 1.097 34 G HN -0.172 8.016 8.290 -0.072 0.059 0.512 35 N N -0.282 118.391 118.700 -0.044 0.000 2.581 35 N HA 0.173 4.892 4.740 -0.034 0.000 0.279 35 N C -0.716 174.779 175.510 -0.026 0.000 1.124 35 N CA -0.433 52.595 53.050 -0.036 0.000 0.833 35 N CB 1.870 40.332 38.487 -0.042 0.000 1.338 35 N HN -0.240 8.115 8.380 -0.042 0.000 0.533 36 S N 3.884 119.572 115.700 -0.020 0.000 2.584 36 S HA 0.143 4.605 4.470 -0.013 0.000 0.270 36 S C -0.602 173.990 174.600 -0.013 0.000 1.346 36 S CA 0.853 59.045 58.200 -0.014 0.000 1.018 36 S CB 0.866 64.059 63.200 -0.011 0.000 0.899 36 S HN 0.286 8.584 8.310 -0.020 0.000 0.542 37 S N 1.311 117.005 115.700 -0.011 0.000 3.916 37 S HA 0.075 4.539 4.470 -0.010 0.000 0.231 37 S C -1.225 173.370 174.600 -0.007 0.000 1.161 37 S CA 1.365 59.559 58.200 -0.010 0.000 0.938 37 S CB 0.451 63.645 63.200 -0.011 0.000 1.170 37 S HN 0.418 8.611 8.310 -0.009 0.111 0.508 38 S N 0.532 116.229 115.700 -0.006 0.000 2.060 38 S HA 0.273 4.740 4.470 -0.004 0.000 0.156 38 S C 0.534 175.132 174.600 -0.003 0.000 1.690 38 S CA -0.177 58.020 58.200 -0.004 0.000 1.238 38 S CB 0.424 63.622 63.200 -0.004 0.000 1.150 38 S HN -0.354 7.952 8.310 -0.007 0.000 0.437 39 G N 0.000 108.798 108.800 -0.003 0.000 5.446 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 39 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 39 G HN 0.000 8.288 8.290 -0.004 0.000 0.925