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 1far_1_A DATA FIRST_RESID 136 DATA SEQUENCE LTTHNFARKT FLKLAFCDIC QKFLLNGFRC QTCGYKFHEH CSTKVPTMCV DATA SEQUENCE DW 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 136 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 136 L C 0.000 176.863 176.870 -0.012 0.000 1.165 136 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 136 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 137 T N 1.319 115.868 114.554 -0.008 0.000 2.840 137 T HA 0.033 4.376 4.350 -0.012 0.000 0.276 137 T C 0.202 174.893 174.700 -0.016 0.000 0.912 137 T CA -0.268 61.826 62.100 -0.011 0.000 1.116 137 T CB -0.252 68.611 68.868 -0.009 0.000 0.895 137 T HN 0.221 8.459 8.240 -0.003 0.000 0.570 138 T N 4.759 119.305 114.554 -0.013 0.000 2.885 138 T HA -0.160 4.312 4.350 -0.011 -0.128 0.356 138 T C 0.602 175.295 174.700 -0.011 0.000 1.137 138 T CA -0.896 61.202 62.100 -0.004 0.000 1.014 138 T CB 0.689 69.572 68.868 0.025 0.000 1.410 138 T HN -0.289 7.946 8.240 -0.009 0.000 0.532 139 H N 0.784 119.774 119.070 -0.133 0.000 2.964 139 H HA -0.150 4.238 4.556 -0.280 0.000 0.368 139 H C -0.627 174.328 175.328 -0.622 0.000 1.212 139 H CA 1.244 57.087 56.048 -0.342 0.000 1.421 139 H CB 0.648 30.265 29.762 -0.242 0.000 1.385 139 H HN -0.005 8.339 8.280 0.106 0.000 0.614 140 N N 0.159 118.372 118.700 -0.812 0.000 2.260 140 N HA 0.067 4.447 4.740 -0.601 0.000 0.293 140 N C -2.113 172.750 175.510 -1.078 0.000 1.058 140 N CA -0.481 52.119 53.050 -0.750 0.000 0.824 140 N CB 2.470 40.781 38.487 -0.294 0.000 1.551 140 N HN 0.121 8.090 8.380 -0.685 0.000 0.475 141 F N 1.018 120.956 119.950 -0.020 0.000 2.553 141 F HA 0.136 4.732 4.527 0.116 0.000 0.335 141 F C -1.343 174.622 175.800 0.275 0.000 1.148 141 F CA -1.205 56.861 58.000 0.111 0.000 0.963 141 F CB 1.494 40.473 39.000 -0.035 0.000 1.217 141 F HN 0.268 8.436 8.300 -0.220 0.000 0.441 142 A N 5.442 128.509 122.820 0.412 0.000 2.409 142 A HA 0.404 4.891 4.320 0.278 0.000 0.300 142 A C -1.314 176.312 177.584 0.069 0.000 1.273 142 A CA -1.165 51.014 52.037 0.237 0.000 0.774 142 A CB 1.555 20.611 19.000 0.094 0.000 1.144 142 A HN -0.011 8.355 8.150 0.360 0.000 0.472 143 R N 2.883 123.295 120.500 -0.146 0.000 2.507 143 R HA 0.096 4.016 4.340 -1.120 -0.251 0.341 143 R C -0.523 175.635 176.300 -0.237 0.000 0.960 143 R CA 0.256 55.960 56.100 -0.660 0.000 1.032 143 R CB -0.981 28.901 30.300 -0.696 0.000 0.933 143 R HN 0.372 8.730 8.270 0.148 0.000 0.418 144 K N 4.592 124.905 120.400 -0.145 0.000 2.562 144 K HA 0.193 4.491 4.320 -0.036 0.000 0.267 144 K C -1.740 174.916 176.600 0.094 0.000 0.938 144 K CA -1.488 54.790 56.287 -0.014 0.000 0.840 144 K CB 2.438 34.947 32.500 0.015 0.000 1.390 144 K HN -0.171 7.979 8.250 -0.165 0.000 0.428 145 T N 2.213 116.820 114.554 0.089 0.000 2.913 145 T HA 0.028 4.426 4.350 0.080 0.000 0.297 145 T C -0.143 174.760 174.700 0.338 0.000 1.029 145 T CA 0.230 62.413 62.100 0.138 0.000 1.104 145 T CB 0.214 69.113 68.868 0.052 0.000 0.964 145 T HN 0.016 8.283 8.240 0.045 0.000 0.532 146 F N 1.687 121.630 119.950 -0.011 0.000 2.239 146 F HA 0.077 4.598 4.527 -0.010 0.000 0.288 146 F C 0.851 176.650 175.800 -0.001 0.000 1.225 146 F CA -1.089 56.908 58.000 -0.005 0.000 1.162 146 F CB 0.347 39.349 39.000 0.005 0.000 1.484 146 F HN 0.113 8.557 8.300 0.241 0.000 0.512 147 L N -0.523 120.824 121.223 0.208 0.000 2.071 147 L HA -0.153 4.238 4.340 0.084 0.000 0.201 147 L C 1.254 178.184 176.870 0.101 0.000 1.076 147 L CA 2.015 56.919 54.840 0.106 0.000 0.755 147 L CB -0.152 41.944 42.059 0.061 0.000 0.915 147 L HN 0.203 8.559 8.230 0.210 0.000 0.445 148 K N -2.534 117.937 120.400 0.118 0.000 2.557 148 K HA 0.159 4.514 4.320 0.058 0.000 0.246 148 K C -0.060 176.590 176.600 0.084 0.000 1.206 148 K CA 0.002 56.339 56.287 0.083 0.000 0.820 148 K CB 0.844 33.388 32.500 0.073 0.000 1.588 148 K HN -0.457 7.882 8.250 0.147 0.000 0.409 149 L N -1.100 120.189 121.223 0.110 0.000 2.415 149 L HA 0.231 4.581 4.340 0.016 0.000 0.256 149 L C -1.362 175.591 176.870 0.137 0.000 1.010 149 L CA -0.839 54.038 54.840 0.062 0.000 0.826 149 L CB 2.056 44.123 42.059 0.012 0.000 1.405 149 L HN -0.426 7.884 8.230 0.133 0.000 0.410 150 A N 1.190 124.020 122.820 0.017 0.000 2.701 150 A HA 0.451 4.973 4.320 0.337 0.000 0.290 150 A C -2.156 175.360 177.584 -0.113 0.000 1.267 150 A CA -0.475 51.661 52.037 0.166 0.000 0.709 150 A CB 2.222 21.438 19.000 0.359 0.000 1.352 150 A HN 0.112 8.185 8.150 -0.129 0.000 0.519 151 F N -2.335 117.689 119.950 0.122 0.000 2.623 151 F HA 0.116 4.719 4.527 0.062 -0.039 0.323 151 F C -1.150 174.663 175.800 0.023 0.000 1.158 151 F CA -0.141 57.902 58.000 0.073 0.000 1.030 151 F CB 3.803 42.859 39.000 0.094 0.000 1.280 151 F HN -0.224 8.267 8.300 0.319 0.000 0.474 152 C N 6.507 125.865 119.300 0.096 0.000 2.595 152 C HA 0.001 4.455 4.460 -0.009 0.000 0.374 152 C C 1.270 176.332 174.990 0.121 0.000 1.250 152 C CA 0.159 59.180 59.018 0.005 0.000 1.595 152 C CB -1.146 26.465 27.740 -0.215 0.000 2.257 152 C HN 0.477 8.635 8.230 0.031 0.091 0.568 153 D N 8.787 129.268 120.400 0.134 0.000 2.309 153 D HA -0.130 4.574 4.640 0.106 0.000 0.212 153 D C 0.497 176.860 176.300 0.105 0.000 0.968 153 D CA 2.744 56.811 54.000 0.112 0.000 0.882 153 D CB -0.093 40.758 40.800 0.086 0.000 0.918 153 D HN 0.423 8.874 8.370 0.136 0.000 0.503 154 I N -2.455 118.192 120.570 0.129 0.000 2.480 154 I HA -0.175 4.052 4.170 0.094 0.000 0.251 154 I C 0.874 177.041 176.117 0.084 0.000 1.124 154 I CA 1.295 62.661 61.300 0.110 0.000 1.444 154 I CB -0.124 37.952 38.000 0.127 0.000 1.098 154 I HN -0.194 8.053 8.210 0.150 0.053 0.428 155 C N -1.499 117.863 119.300 0.103 0.000 4.332 155 C HA -0.042 4.433 4.460 0.026 0.000 0.287 155 C C 0.747 175.779 174.990 0.069 0.000 1.377 155 C CA 0.883 59.947 59.018 0.077 0.000 1.723 155 C CB 0.753 28.582 27.740 0.150 0.000 2.124 155 C HN -0.314 7.901 8.230 0.119 0.087 0.554 156 Q N -5.356 114.506 119.800 0.105 0.000 1.291 156 Q HA -0.153 4.249 4.340 0.105 0.000 0.122 156 Q C -1.391 174.728 176.000 0.199 0.000 0.633 156 Q CA 0.330 56.201 55.803 0.114 0.000 0.586 156 Q CB 0.134 28.915 28.738 0.071 0.000 1.020 156 Q HN 0.326 8.676 8.270 0.134 0.000 0.321 157 K N -0.621 119.903 120.400 0.206 0.000 2.312 157 K HA 0.359 4.987 4.320 0.513 0.000 0.236 157 K C -0.845 175.890 176.600 0.224 0.000 1.079 157 K CA -2.012 54.476 56.287 0.336 0.000 0.900 157 K CB 1.476 34.133 32.500 0.262 0.000 1.297 157 K HN -0.567 7.757 8.250 0.124 0.000 0.498 158 F N -2.414 117.463 119.950 -0.122 0.000 2.724 158 F HA -0.038 3.447 4.527 -2.057 -0.192 0.313 158 F C -0.854 174.787 175.800 -0.264 0.000 1.177 158 F CA 0.126 57.632 58.000 -0.825 0.000 1.352 158 F CB 0.185 38.758 39.000 -0.713 0.000 1.074 158 F HN -0.094 8.557 8.300 0.584 0.000 0.629 159 L N -0.649 120.320 121.223 -0.422 0.000 2.346 159 L HA 0.500 4.632 4.340 -0.345 0.000 0.276 159 L C -0.740 175.946 176.870 -0.307 0.000 1.006 159 L CA -2.243 52.366 54.840 -0.385 0.000 0.817 159 L CB 2.711 44.557 42.059 -0.355 0.000 1.272 159 L HN -0.440 7.487 8.230 -0.356 0.090 0.421 160 L N 1.122 122.195 121.223 -0.250 0.000 2.343 160 L HA 0.538 4.810 4.340 -0.114 0.000 0.264 160 L C -1.299 175.408 176.870 -0.273 0.000 1.050 160 L CA -1.953 52.806 54.840 -0.135 0.000 0.956 160 L CB 1.450 43.564 42.059 0.092 0.000 1.576 160 L HN 0.110 8.227 8.230 -0.188 0.000 0.521 161 N N -0.565 118.045 118.700 -0.150 0.000 2.381 161 N HA -0.255 4.397 4.740 -0.146 0.000 0.288 161 N C -0.967 174.472 175.510 -0.119 0.000 1.346 161 N CA 0.319 53.291 53.050 -0.129 0.000 0.970 161 N CB -1.235 37.212 38.487 -0.066 0.000 1.351 161 N HN 0.056 8.389 8.380 -0.079 0.000 0.488 162 G N -0.323 108.397 108.800 -0.134 0.000 3.382 162 G HA2 0.416 4.339 3.960 -0.061 0.000 0.183 162 G HA3 0.416 4.423 3.960 0.079 0.000 0.183 162 G C -2.871 171.918 174.900 -0.184 0.000 1.246 162 G CA 0.018 45.086 45.100 -0.053 0.000 0.828 162 G HN -0.220 7.975 8.290 -0.160 0.000 0.728 163 F N 0.494 120.571 119.950 0.213 0.000 2.496 163 F HA 0.417 5.073 4.527 0.214 0.000 0.341 163 F C -1.728 174.185 175.800 0.188 0.000 1.134 163 F CA -0.863 57.283 58.000 0.243 0.000 0.968 163 F CB 3.132 42.304 39.000 0.287 0.000 1.205 163 F HN -0.480 8.068 8.300 0.413 0.000 0.436 164 R N 2.530 123.200 120.500 0.283 0.000 2.562 164 R HA 0.517 4.914 4.340 -0.057 -0.091 0.298 164 R C -1.505 174.771 176.300 -0.040 0.000 0.961 164 R CA -2.357 53.781 56.100 0.063 0.000 0.881 164 R CB 2.166 32.447 30.300 -0.031 0.000 1.159 164 R HN -0.019 8.403 8.270 0.253 0.000 0.450 165 C N 4.466 123.673 119.300 -0.155 0.000 2.566 165 C HA 0.143 4.563 4.460 -0.235 -0.101 0.393 165 C C 0.598 175.513 174.990 -0.125 0.000 1.309 165 C CA 0.011 58.922 59.018 -0.178 0.000 1.801 165 C CB 0.051 27.728 27.740 -0.105 0.000 2.493 165 C HN 0.383 8.377 8.230 -0.205 0.113 0.575 166 Q N 7.926 127.659 119.800 -0.110 0.000 2.282 166 Q HA 0.042 4.313 4.340 -0.114 0.000 0.205 166 Q C -0.559 175.397 176.000 -0.074 0.000 0.915 166 Q CA 1.010 56.757 55.803 -0.094 0.000 0.949 166 Q CB -0.264 28.430 28.738 -0.074 0.000 1.035 166 Q HN 0.761 8.962 8.270 -0.114 0.000 0.484 167 T N -1.424 113.089 114.554 -0.069 0.000 2.999 167 T HA 0.120 4.445 4.350 -0.041 0.000 0.247 167 T C 0.224 174.903 174.700 -0.035 0.000 1.012 167 T CA 1.401 63.473 62.100 -0.046 0.000 1.048 167 T CB 0.884 69.727 68.868 -0.042 0.000 1.020 167 T HN -0.012 8.083 8.240 -0.079 0.097 0.478 168 C N -1.190 118.086 119.300 -0.040 0.000 2.964 168 C HA 0.383 4.833 4.460 -0.016 0.000 0.358 168 C C 0.885 175.857 174.990 -0.030 0.000 1.289 168 C CA -1.381 57.622 59.018 -0.026 0.000 1.856 168 C CB 2.504 30.230 27.740 -0.024 0.000 2.488 168 C HN -0.512 7.688 8.230 -0.050 0.000 0.604 169 G N 2.041 110.810 108.800 -0.052 0.000 2.309 169 G HA2 -0.267 3.675 3.960 -0.121 0.000 0.183 169 G HA3 -0.267 3.661 3.960 -0.054 0.000 0.183 169 G C -1.731 173.160 174.900 -0.014 0.000 1.063 169 G CA -0.183 44.877 45.100 -0.067 0.000 0.768 169 G HN -0.281 7.970 8.290 -0.066 0.000 0.490 170 Y N -0.073 120.183 120.300 -0.073 0.000 2.374 170 Y HA -0.077 4.436 4.550 -0.061 0.000 0.322 170 Y C -1.497 174.290 175.900 -0.188 0.000 1.275 170 Y CA -0.821 57.219 58.100 -0.100 0.000 1.307 170 Y CB 2.491 40.941 38.460 -0.017 0.000 1.282 170 Y HN -0.835 7.404 8.280 -0.068 0.000 0.509 171 K N -1.790 118.481 120.400 -0.216 0.000 2.561 171 K HA 0.380 4.816 4.320 -0.040 -0.140 0.254 171 K C -1.930 174.586 176.600 -0.140 0.000 0.942 171 K CA -0.639 55.608 56.287 -0.066 0.000 0.818 171 K CB 2.600 35.324 32.500 0.375 0.000 1.306 171 K HN 0.012 8.141 8.250 -0.201 0.000 0.435 172 F N -1.428 118.576 119.950 0.089 0.000 2.944 172 F HA 0.418 4.658 4.527 -0.477 0.000 0.324 172 F C -2.421 173.278 175.800 -0.169 0.000 1.151 172 F CA -1.983 55.907 58.000 -0.183 0.000 0.883 172 F CB 0.599 39.581 39.000 -0.029 0.000 1.341 172 F HN 0.086 8.443 8.300 0.096 0.000 0.456 173 H N -0.652 118.633 119.070 0.359 0.000 2.816 173 H HA 0.267 4.976 4.556 0.254 0.000 0.250 173 H C 1.785 177.188 175.328 0.125 0.000 1.562 173 H CA -1.348 54.834 56.048 0.223 0.000 1.630 173 H CB 1.101 30.945 29.762 0.137 0.000 1.618 173 H HN -0.084 7.886 8.280 -0.517 0.000 0.912 174 E N -0.901 119.432 120.200 0.222 0.000 2.347 174 E HA -0.158 4.140 4.350 -0.087 0.000 0.196 174 E C 1.737 178.240 176.600 -0.162 0.000 1.008 174 E CA 2.117 58.496 56.400 -0.036 0.000 0.852 174 E CB -0.041 29.612 29.700 -0.078 0.000 0.783 174 E HN 0.286 8.823 8.360 0.295 0.000 0.505 175 H N -3.516 115.537 119.070 -0.028 0.000 2.559 175 H HA -0.125 4.390 4.556 -0.068 0.000 0.273 175 H C 0.000 175.230 175.328 -0.165 0.000 1.000 175 H CA 2.239 58.251 56.048 -0.060 0.000 1.195 175 H CB -0.116 29.659 29.762 0.022 0.000 1.368 175 H HN 0.204 8.628 8.280 0.307 0.040 0.592 176 C N -2.636 116.509 119.300 -0.259 0.000 2.913 176 C HA 0.417 4.677 4.460 -0.334 0.000 0.246 176 C C -0.314 174.082 174.990 -0.991 0.000 1.857 176 C CA -2.310 56.355 59.018 -0.589 0.000 1.690 176 C CB 0.380 27.693 27.740 -0.711 0.000 3.235 176 C HN -0.617 7.382 8.230 -0.258 0.076 0.475 177 S N 1.157 116.494 115.700 -0.603 0.000 2.427 177 S HA -0.013 4.013 4.470 -0.741 0.000 0.224 177 S C 0.838 175.225 174.600 -0.355 0.000 1.047 177 S CA 2.635 60.488 58.200 -0.579 0.000 0.953 177 S CB 0.964 63.861 63.200 -0.506 0.000 0.824 177 S HN -0.351 7.708 8.310 -0.418 0.000 0.502 178 T N -2.093 112.311 114.554 -0.251 0.000 2.987 178 T HA 0.113 4.400 4.350 -0.105 0.000 0.248 178 T C 0.661 175.306 174.700 -0.091 0.000 0.997 178 T CA 0.590 62.607 62.100 -0.138 0.000 1.013 178 T CB 0.716 69.510 68.868 -0.124 0.000 1.077 178 T HN -0.089 7.994 8.240 -0.262 0.000 0.483 179 K N 0.926 121.260 120.400 -0.110 0.000 2.280 179 K HA -0.117 4.179 4.320 -0.039 0.000 0.202 179 K C 0.316 176.897 176.600 -0.031 0.000 1.047 179 K CA 0.919 57.171 56.287 -0.059 0.000 0.942 179 K CB 0.444 32.914 32.500 -0.050 0.000 0.739 179 K HN -0.206 7.951 8.250 -0.154 0.000 0.457 180 V N 1.869 121.760 119.914 -0.039 0.000 2.509 180 V HA -0.121 4.038 4.120 0.065 0.000 0.297 180 V C -1.238 174.890 176.094 0.058 0.000 1.014 180 V CA -0.928 61.404 62.300 0.053 0.000 1.127 180 V CB 0.717 32.638 31.823 0.164 0.000 0.925 180 V HN -0.413 7.671 8.190 -0.106 0.043 0.480 181 P HA 0.095 4.532 4.420 0.028 0.000 0.200 181 P C -0.583 176.742 177.300 0.041 0.000 1.186 181 P CA 0.174 63.297 63.100 0.037 0.000 0.896 181 P CB 0.308 32.027 31.700 0.031 0.000 0.729 182 T N 2.357 116.933 114.554 0.037 0.000 2.784 182 T HA -0.130 4.231 4.350 0.018 0.000 0.291 182 T C 0.023 174.736 174.700 0.023 0.000 0.942 182 T CA 0.632 62.746 62.100 0.025 0.000 1.161 182 T CB -0.025 68.856 68.868 0.021 0.000 0.885 182 T HN -0.202 8.060 8.240 0.038 0.000 0.534 183 M N 6.008 125.619 119.600 0.019 0.000 2.081 183 M HA -0.167 4.336 4.480 0.039 0.000 0.259 183 M C 0.500 176.741 176.300 -0.098 0.000 1.274 183 M CA 0.877 56.178 55.300 0.002 0.000 1.103 183 M CB 1.101 33.727 32.600 0.044 0.000 1.349 183 M HN 0.128 8.431 8.290 0.021 0.000 0.435 184 C N 2.845 121.993 119.300 -0.253 0.000 2.428 184 C HA -0.078 4.270 4.460 -0.186 0.000 0.362 184 C C -0.844 174.089 174.990 -0.095 0.000 1.114 184 C CA 0.703 59.562 59.018 -0.264 0.000 1.473 184 C CB -2.564 24.869 27.740 -0.513 0.000 2.003 184 C HN 0.541 8.604 8.230 -0.279 0.000 0.526 185 V N 4.527 124.414 119.914 -0.045 0.000 2.771 185 V HA 0.190 4.295 4.120 -0.025 0.000 0.355 185 V C -1.100 175.006 176.094 0.019 0.000 1.289 185 V CA -0.439 61.843 62.300 -0.029 0.000 1.231 185 V CB 0.119 31.907 31.823 -0.058 0.000 1.396 185 V HN -0.065 8.103 8.190 -0.036 0.000 0.628 186 D N -0.607 119.842 120.400 0.082 0.000 2.383 186 D HA 0.053 4.858 4.640 0.274 0.000 0.248 186 D C -0.573 175.950 176.300 0.372 0.000 1.170 186 D CA -0.240 53.891 54.000 0.218 0.000 0.977 186 D CB 1.063 41.952 40.800 0.148 0.000 1.120 186 D HN -0.380 8.016 8.370 0.043 0.000 0.481 187 W N 0.000 121.290 121.300 -0.016 0.000 2.388 187 W HA 0.000 4.650 4.660 -0.017 0.000 0.303 187 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 187 W CB 0.000 29.452 29.460 -0.014 0.000 1.126 187 W HN 0.000 8.574 8.180 0.656 0.000 0.535