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 1ft8_1_E DATA FIRST_RESID 119 DATA SEQUENCE WFKITXXXXX XXDKAWLLSM IQSKCSVPFT PIEFHXXXXX XQFFVEDAST DATA SEQUENCE ASALKAV 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 119 W HA 0.000 nan 4.660 nan 0.000 0.303 119 W C 0.000 176.348 176.519 -0.285 0.000 1.175 119 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 119 W CB 0.000 29.488 29.460 0.047 0.000 1.126 120 F N 1.499 121.624 119.950 0.291 0.000 2.613 120 F HA 0.663 5.190 4.527 0.000 0.000 0.314 120 F C -0.205 175.722 175.800 0.211 0.000 1.075 120 F CA -1.539 56.566 58.000 0.176 0.000 0.945 120 F CB 2.212 41.224 39.000 0.019 0.000 1.310 120 F HN 0.090 nan 8.300 nan 0.000 0.467 121 K N 1.680 122.188 120.400 0.181 0.000 2.507 121 K HA 0.738 5.059 4.320 0.000 0.000 0.252 121 K C -1.285 175.083 176.600 -0.386 0.000 0.943 121 K CA -0.709 55.416 56.287 -0.270 0.000 0.808 121 K CB 1.972 34.166 32.500 -0.509 0.000 1.142 121 K HN 0.637 nan 8.250 nan 0.000 0.426 122 I N 0.237 120.410 120.570 -0.661 0.000 2.612 122 I HA 0.491 4.661 4.170 0.000 0.000 0.295 122 I C -0.735 174.987 176.117 -0.659 0.000 1.011 122 I CA 0.484 61.374 61.300 -0.683 0.000 1.326 122 I CB 1.889 39.280 38.000 -1.015 0.000 1.427 122 I HN 0.711 nan 8.210 nan 0.000 0.537 132 K N 2.106 122.578 120.400 0.118 0.000 2.217 132 K HA 0.081 4.401 4.320 0.000 0.000 0.202 132 K C 1.514 178.071 176.600 -0.072 0.000 1.051 132 K CA 1.424 57.703 56.287 -0.013 0.000 0.952 132 K CB 0.057 32.434 32.500 -0.207 0.000 0.736 132 K HN 0.309 nan 8.250 nan 0.000 0.453 133 A N 0.985 123.797 122.820 -0.013 0.000 1.841 133 A HA -0.173 4.147 4.320 0.000 0.000 0.214 133 A C 1.950 179.544 177.584 0.018 0.000 1.195 133 A CA 1.357 53.376 52.037 -0.031 0.000 0.611 133 A CB -1.244 17.757 19.000 0.001 0.000 0.835 133 A HN 0.725 nan 8.150 nan 0.000 0.443 134 W N 0.693 121.965 121.300 -0.046 0.000 2.338 134 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 134 W C 1.663 178.179 176.519 -0.004 0.000 1.212 134 W CA 2.002 59.334 57.345 -0.021 0.000 1.264 134 W CB -0.447 29.006 29.460 -0.011 0.000 1.142 134 W HN 0.307 nan 8.180 nan 0.000 0.512 135 L N 0.897 122.000 121.223 -0.199 0.000 1.973 135 L HA -0.137 4.203 4.340 0.000 0.000 0.208 135 L C 2.478 179.203 176.870 -0.242 0.000 1.073 135 L CA 2.220 56.821 54.840 -0.397 0.000 0.746 135 L CB -1.406 40.642 42.059 -0.018 0.000 0.891 135 L HN 0.146 nan 8.230 nan 0.000 0.433 136 L N -0.598 120.546 121.223 -0.133 0.000 1.990 136 L HA -0.259 4.081 4.340 0.000 0.000 0.213 136 L C 2.453 179.265 176.870 -0.096 0.000 1.072 136 L CA 1.852 56.640 54.840 -0.087 0.000 0.755 136 L CB -0.943 40.994 42.059 -0.204 0.000 0.889 136 L HN 0.334 nan 8.230 nan 0.000 0.432 137 S N -0.843 114.761 115.700 -0.159 0.000 2.419 137 S HA -0.129 4.341 4.470 0.000 0.000 0.233 137 S C 1.911 176.413 174.600 -0.163 0.000 1.016 137 S CA 1.056 59.166 58.200 -0.149 0.000 0.974 137 S CB -0.135 62.994 63.200 -0.118 0.000 0.786 137 S HN 0.269 nan 8.310 nan 0.000 0.492 138 M N 0.942 120.361 119.600 -0.301 0.000 2.254 138 M HA 0.177 4.657 4.480 0.000 0.000 0.265 138 M C 1.869 178.057 176.300 -0.186 0.000 1.066 138 M CA 0.888 55.979 55.300 -0.348 0.000 1.123 138 M CB -1.005 31.144 32.600 -0.751 0.000 1.388 138 M HN 0.309 nan 8.290 nan 0.000 0.425 139 I N -0.673 119.831 120.570 -0.110 0.000 2.202 139 I HA -0.326 3.844 4.170 0.000 0.000 0.242 139 I C 2.417 178.604 176.117 0.117 0.000 1.091 139 I CA 1.274 62.586 61.300 0.021 0.000 1.368 139 I CB -0.176 37.903 38.000 0.131 0.000 1.058 139 I HN 0.373 nan 8.210 nan 0.000 0.410 140 Q N 0.292 120.195 119.800 0.171 0.000 2.187 140 Q HA -0.153 4.187 4.340 0.000 0.000 0.199 140 Q C 2.258 178.276 176.000 0.030 0.000 0.957 140 Q CA 1.513 57.411 55.803 0.158 0.000 0.857 140 Q CB 0.122 28.844 28.738 -0.028 0.000 0.929 140 Q HN 0.553 nan 8.270 nan 0.000 0.453 141 S N 0.370 116.057 115.700 -0.023 0.000 2.420 141 S HA -0.227 4.243 4.470 0.000 0.000 0.237 141 S C 1.461 176.054 174.600 -0.012 0.000 1.023 141 S CA 1.491 59.673 58.200 -0.029 0.000 0.991 141 S CB -0.189 62.984 63.200 -0.045 0.000 0.792 141 S HN 0.380 nan 8.310 nan 0.000 0.488 142 K N 0.102 120.500 120.400 -0.003 0.000 2.214 142 K HA 0.236 4.556 4.320 0.000 0.000 0.201 142 K C 1.201 177.809 176.600 0.013 0.000 1.049 142 K CA 0.273 56.559 56.287 -0.001 0.000 0.978 142 K CB -0.637 31.855 32.500 -0.012 0.000 0.842 142 K HN 0.383 nan 8.250 nan 0.000 0.474 143 C N 3.154 122.481 119.300 0.043 0.000 2.502 143 C HA -0.039 4.421 4.460 0.000 0.000 0.404 143 C C 2.300 177.318 174.990 0.047 0.000 1.409 143 C CA 0.333 59.389 59.018 0.062 0.000 1.648 143 C CB -0.073 27.770 27.740 0.171 0.000 2.571 143 C HN 0.665 nan 8.230 nan 0.000 0.601 144 S N 3.973 119.688 115.700 0.026 0.000 2.406 144 S HA 0.129 4.599 4.470 0.000 0.000 0.224 144 S C 0.461 175.072 174.600 0.018 0.000 1.030 144 S CA 0.894 59.101 58.200 0.012 0.000 0.958 144 S CB -0.071 63.128 63.200 -0.002 0.000 0.811 144 S HN 0.834 nan 8.310 nan 0.000 0.489 145 V N 1.367 121.301 119.914 0.033 0.000 3.216 145 V HA 0.427 4.547 4.120 0.000 0.000 0.302 145 V C -2.722 173.413 176.094 0.069 0.000 1.286 145 V CA -2.093 60.228 62.300 0.034 0.000 1.048 145 V CB 1.679 33.507 31.823 0.008 0.000 1.081 145 V HN 0.072 nan 8.190 nan 0.000 0.442 146 P HA -0.067 nan 4.420 nan 0.000 0.198 146 P C -0.744 176.571 177.300 0.025 0.000 0.910 146 P CA 0.812 63.905 63.100 -0.011 0.000 1.202 146 P CB -0.729 30.945 31.700 -0.043 0.000 1.231 147 F N 0.264 120.183 119.950 -0.053 0.000 2.377 147 F HA 0.809 5.336 4.527 0.000 0.000 0.335 147 F C 0.083 175.838 175.800 -0.075 0.000 1.099 147 F CA -0.754 57.216 58.000 -0.050 0.000 1.072 147 F CB 0.837 39.827 39.000 -0.017 0.000 1.417 147 F HN -0.097 nan 8.300 nan 0.000 0.495 148 T N 1.019 115.691 114.554 0.196 0.000 3.237 148 T HA 0.343 4.693 4.350 0.000 0.000 0.319 148 T C -2.989 171.811 174.700 0.166 0.000 1.037 148 T CA -1.009 61.100 62.100 0.015 0.000 1.048 148 T CB 1.668 70.542 68.868 0.011 0.000 1.081 148 T HN 0.330 nan 8.240 nan 0.000 0.455 149 P HA 0.389 nan 4.420 nan 0.000 0.279 149 P C -0.651 176.815 177.300 0.277 0.000 1.318 149 P CA -0.582 62.493 63.100 -0.041 0.000 0.819 149 P CB 0.072 31.561 31.700 -0.351 0.000 0.927 150 I N 2.412 123.274 120.570 0.487 0.000 2.325 150 I HA 0.359 4.529 4.170 0.000 0.000 0.291 150 I C -0.081 176.412 176.117 0.627 0.000 1.019 150 I CA -0.394 61.209 61.300 0.505 0.000 1.302 150 I CB -0.220 38.158 38.000 0.629 0.000 1.401 150 I HN 0.320 nan 8.210 nan 0.000 0.485 151 E N 5.186 125.672 120.200 0.477 0.000 4.220 151 E HA -0.285 4.065 4.350 0.000 0.000 0.160 151 E C -1.891 175.041 176.600 0.552 0.000 1.630 151 E CA 0.673 57.381 56.400 0.513 0.000 0.960 151 E CB -1.350 28.680 29.700 0.550 0.000 1.061 151 E HN 0.488 nan 8.360 nan 0.000 0.360 152 F N 6.625 126.748 119.950 0.288 0.000 2.309 152 F HA 0.384 4.911 4.527 0.000 0.000 0.366 152 F C 0.515 176.399 175.800 0.140 0.000 1.104 152 F CA -0.355 57.741 58.000 0.160 0.000 1.179 152 F CB 0.224 39.294 39.000 0.116 0.000 1.437 152 F HN 0.427 nan 8.300 nan 0.000 0.528 161 F N 0.789 120.424 119.950 -0.525 0.000 3.049 161 F HA 0.841 5.368 4.527 0.000 0.000 0.329 161 F C -1.585 173.993 175.800 -0.371 0.000 1.208 161 F CA -0.966 56.899 58.000 -0.226 0.000 0.956 161 F CB 0.987 40.090 39.000 0.171 0.000 1.469 161 F HN 0.258 nan 8.300 nan 0.000 0.516 162 F N -0.341 119.918 119.950 0.515 0.000 2.679 162 F HA 0.833 5.360 4.527 0.000 0.000 0.341 162 F C -0.750 175.276 175.800 0.378 0.000 1.095 162 F CA -1.361 56.897 58.000 0.430 0.000 1.004 162 F CB 2.065 41.484 39.000 0.699 0.000 1.388 162 F HN 0.301 nan 8.300 nan 0.000 0.505 163 V N 0.440 120.562 119.914 0.348 0.000 2.653 163 V HA 0.168 4.288 4.120 0.000 0.000 0.298 163 V C 0.272 176.059 176.094 -0.513 0.000 1.097 163 V CA -0.821 61.454 62.300 -0.042 0.000 0.908 163 V CB 1.557 33.387 31.823 0.013 0.000 1.024 163 V HN 0.841 nan 8.190 nan 0.000 0.435 164 E N 3.586 123.086 120.200 -1.167 0.000 2.072 164 E HA -0.126 4.224 4.350 0.000 0.000 0.191 164 E C 0.874 177.193 176.600 -0.470 0.000 0.985 164 E CA 1.474 56.939 56.400 -1.558 0.000 0.801 164 E CB 0.138 29.231 29.700 -1.011 0.000 0.750 164 E HN 0.719 nan 8.360 nan 0.000 0.452 165 D N -0.953 119.308 120.400 -0.232 0.000 2.341 165 D HA 0.137 4.777 4.640 0.000 0.000 0.245 165 D C 0.546 176.809 176.300 -0.061 0.000 1.106 165 D CA 0.589 54.547 54.000 -0.070 0.000 0.905 165 D CB 1.575 42.322 40.800 -0.088 0.000 1.202 165 D HN 0.262 nan 8.370 nan 0.000 0.426 166 A N 2.636 125.470 122.820 0.025 0.000 1.835 166 A HA -0.135 4.185 4.320 0.000 0.000 0.213 166 A C 2.189 179.546 177.584 -0.378 0.000 1.210 166 A CA 1.858 53.803 52.037 -0.153 0.000 0.605 166 A CB -1.021 18.099 19.000 0.201 0.000 0.860 166 A HN 0.677 nan 8.150 nan 0.000 0.447 167 S N -0.402 115.196 115.700 -0.170 0.000 2.387 167 S HA -0.209 4.261 4.470 0.000 0.000 0.230 167 S C 1.845 176.326 174.600 -0.197 0.000 1.035 167 S CA 2.233 60.343 58.200 -0.150 0.000 1.014 167 S CB -1.430 61.723 63.200 -0.078 0.000 0.836 167 S HN 0.497 nan 8.310 nan 0.000 0.466 168 T N 2.802 117.234 114.554 -0.204 0.000 2.684 168 T HA -0.019 4.331 4.350 0.000 0.000 0.267 168 T C 2.216 176.754 174.700 -0.271 0.000 1.036 168 T CA 1.637 63.631 62.100 -0.176 0.000 1.148 168 T CB -0.967 67.828 68.868 -0.123 0.000 0.863 168 T HN 0.690 nan 8.240 nan 0.000 0.436 169 A N 1.177 123.700 122.820 -0.496 0.000 1.972 169 A HA -0.096 4.224 4.320 0.000 0.000 0.219 169 A C 2.593 179.937 177.584 -0.399 0.000 1.169 169 A CA 1.930 53.616 52.037 -0.584 0.000 0.635 169 A CB -0.744 17.473 19.000 -1.305 0.000 0.810 169 A HN 0.456 nan 8.150 nan 0.000 0.446 170 S N -0.120 115.368 115.700 -0.352 0.000 2.355 170 S HA -0.003 4.467 4.470 0.000 0.000 0.222 170 S C 2.271 176.782 174.600 -0.148 0.000 1.031 170 S CA 1.116 59.192 58.200 -0.208 0.000 0.993 170 S CB -0.425 62.680 63.200 -0.159 0.000 0.859 170 S HN 0.799 nan 8.310 nan 0.000 0.453 171 A N 0.919 123.658 122.820 -0.136 0.000 2.014 171 A HA 0.142 4.462 4.320 0.000 0.000 0.218 171 A C 2.053 179.575 177.584 -0.103 0.000 1.163 171 A CA 0.730 52.712 52.037 -0.092 0.000 0.652 171 A CB -0.511 18.453 19.000 -0.060 0.000 0.808 171 A HN 0.434 nan 8.150 nan 0.000 0.449 172 L N -1.186 119.943 121.223 -0.157 0.000 2.072 172 L HA -0.129 4.211 4.340 0.000 0.000 0.205 172 L C 2.572 179.345 176.870 -0.161 0.000 1.079 172 L CA 1.724 56.445 54.840 -0.198 0.000 0.752 172 L CB -0.212 41.671 42.059 -0.294 0.000 0.906 172 L HN 0.323 nan 8.230 nan 0.000 0.436 173 K N 0.467 120.775 120.400 -0.153 0.000 2.097 173 K HA -0.102 4.218 4.320 0.000 0.000 0.205 173 K C 1.913 178.461 176.600 -0.087 0.000 1.050 173 K CA 1.337 57.553 56.287 -0.119 0.000 0.938 173 K CB -0.273 32.161 32.500 -0.110 0.000 0.718 173 K HN 0.246 nan 8.250 nan 0.000 0.442 174 A N 0.233 123.005 122.820 -0.079 0.000 2.131 174 A HA -0.036 4.284 4.320 0.000 0.000 0.220 174 A C 0.901 178.455 177.584 -0.050 0.000 1.158 174 A CA 1.083 53.086 52.037 -0.057 0.000 0.665 174 A CB -0.572 18.398 19.000 -0.050 0.000 0.795 174 A HN 0.087 nan 8.150 nan 0.000 0.460 175 V N 0.000 119.878 119.914 -0.059 0.000 2.409 175 V HA 0.000 4.120 4.120 0.000 0.000 0.244 175 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 175 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 175 V HN 0.000 nan 8.190 nan 0.000 0.556