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 1krl_1_D DATA FIRST_RESID 201 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYE 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 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G C 0.000 174.780 174.900 -0.200 0.000 0.946 201 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 202 E N 0.706 120.836 120.200 -0.117 0.000 2.366 202 E HA 0.380 4.730 4.350 0.000 0.000 0.266 202 E C -0.847 175.618 176.600 -0.225 0.000 1.015 202 E CA -0.488 55.861 56.400 -0.085 0.000 0.906 202 E CB 0.487 30.189 29.700 0.004 0.000 0.979 202 E HN 0.451 8.811 8.360 -0.000 0.000 0.443 203 W N 2.211 123.532 121.300 0.034 0.000 2.316 203 W HA 0.278 4.938 4.660 0.000 0.000 0.321 203 W C 0.245 176.778 176.519 0.024 0.000 1.203 203 W CA -0.475 56.886 57.345 0.027 0.000 1.214 203 W CB 0.935 30.409 29.460 0.024 0.000 1.169 203 W HN 0.644 8.824 8.180 -0.000 0.000 0.561 204 E N 1.208 121.571 120.200 0.270 0.000 2.317 204 E HA 0.627 4.978 4.350 0.000 0.000 0.270 204 E C -1.429 175.273 176.600 0.169 0.000 0.885 204 E CA -1.101 55.397 56.400 0.163 0.000 0.760 204 E CB 1.781 31.534 29.700 0.090 0.000 1.227 204 E HN 0.190 8.550 8.360 -0.000 0.000 0.434 205 I N 2.823 123.461 120.570 0.113 0.000 2.428 205 I HA 0.286 4.456 4.170 0.000 0.000 0.289 205 I C -0.032 176.129 176.117 0.074 0.000 1.019 205 I CA -0.432 60.922 61.300 0.090 0.000 1.351 205 I CB 1.069 39.105 38.000 0.060 0.000 1.412 205 I HN 0.557 8.767 8.210 -0.000 0.000 0.513 206 I N 1.705 122.321 120.570 0.078 0.000 2.689 206 I HA 0.609 4.779 4.170 0.000 0.000 0.299 206 I C -0.384 175.772 176.117 0.064 0.000 1.059 206 I CA -0.965 60.373 61.300 0.065 0.000 1.055 206 I CB 1.839 39.885 38.000 0.077 0.000 1.243 206 I HN 0.287 8.497 8.210 -0.000 0.000 0.425 207 D N 3.269 123.700 120.400 0.052 0.000 2.393 207 D HA 0.268 4.908 4.640 0.000 0.000 0.246 207 D C 0.455 176.800 176.300 0.074 0.000 1.275 207 D CA -0.053 53.979 54.000 0.053 0.000 0.979 207 D CB 1.164 41.987 40.800 0.040 0.000 1.101 207 D HN 0.690 9.060 8.370 -0.000 0.000 0.505 208 I N -1.414 119.197 120.570 0.068 0.000 3.626 208 I HA 0.454 4.624 4.170 0.000 0.000 0.345 208 I C 0.796 176.967 176.117 0.090 0.000 1.502 208 I CA -0.788 60.563 61.300 0.083 0.000 1.135 208 I CB 0.379 38.419 38.000 0.066 0.000 1.456 208 I HN 0.081 8.291 8.210 -0.000 0.000 0.460 209 G N 2.226 111.082 108.800 0.094 0.000 2.525 209 G HA2 0.258 4.219 3.960 0.000 0.000 0.276 209 G HA3 0.258 4.219 3.960 0.000 0.000 0.276 209 G C -1.589 173.381 174.900 0.117 0.000 1.388 209 G CA -0.834 44.322 45.100 0.092 0.000 1.050 209 G HN 0.152 8.442 8.290 -0.000 0.000 0.520 210 P HA -0.206 4.214 4.420 -0.000 0.000 0.217 210 P C 1.663 179.038 177.300 0.125 0.000 1.158 210 P CA 1.234 64.397 63.100 0.104 0.000 0.887 210 P CB -0.047 31.706 31.700 0.089 0.000 0.792 211 F N -0.156 119.802 119.950 0.013 0.000 2.126 211 F HA -0.206 4.321 4.527 0.000 0.000 0.299 211 F C 1.999 177.806 175.800 0.012 0.000 1.096 211 F CA 1.842 59.843 58.000 0.003 0.000 1.255 211 F CB -0.894 38.105 39.000 -0.001 0.000 0.997 211 F HN -0.125 8.175 8.300 -0.000 0.000 0.479 212 T N 0.191 114.884 114.554 0.231 0.000 2.857 212 T HA -0.152 4.199 4.350 0.000 0.000 0.266 212 T C 1.843 176.584 174.700 0.067 0.000 1.048 212 T CA 1.183 63.368 62.100 0.141 0.000 1.139 212 T CB -0.182 68.792 68.868 0.176 0.000 0.874 212 T HN 0.256 8.496 8.240 -0.000 0.000 0.455 213 Q N 1.340 121.195 119.800 0.091 0.000 2.124 213 Q HA -0.016 4.325 4.340 0.000 0.000 0.202 213 Q C 2.153 178.123 176.000 -0.050 0.000 0.977 213 Q CA 0.985 56.869 55.803 0.136 0.000 0.850 213 Q CB -0.508 28.336 28.738 0.177 0.000 0.901 213 Q HN 0.466 8.736 8.270 -0.000 0.000 0.429 214 N N 0.566 119.192 118.700 -0.123 0.000 2.244 214 N HA -0.060 4.681 4.740 0.000 0.000 0.183 214 N C 1.930 177.309 175.510 -0.219 0.000 1.016 214 N CA 0.578 53.498 53.050 -0.217 0.000 0.866 214 N CB -0.166 38.189 38.487 -0.221 0.000 0.980 214 N HN 0.224 8.604 8.380 -0.000 0.000 0.430 215 L N 0.191 121.285 121.223 -0.215 0.000 2.056 215 L HA -0.054 4.287 4.340 0.000 0.000 0.207 215 L C 2.392 179.271 176.870 0.016 0.000 1.078 215 L CA 1.239 56.002 54.840 -0.129 0.000 0.749 215 L CB -0.711 41.272 42.059 -0.126 0.000 0.901 215 L HN 0.187 8.417 8.230 -0.000 0.000 0.433 216 G N -0.087 108.721 108.800 0.014 0.000 2.418 216 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 216 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 216 G C 1.657 176.490 174.900 -0.112 0.000 1.158 216 G CA 0.631 45.805 45.100 0.124 0.000 0.771 216 G HN 0.295 8.585 8.290 -0.000 0.000 0.545 217 K N -0.497 119.558 120.400 -0.575 0.000 2.057 217 K HA -0.045 4.276 4.320 0.000 0.000 0.207 217 K C 2.127 178.580 176.600 -0.244 0.000 1.049 217 K CA 1.235 57.090 56.287 -0.719 0.000 0.931 217 K CB -0.355 31.728 32.500 -0.695 0.000 0.714 217 K HN 0.329 8.579 8.250 -0.000 0.000 0.440 218 F N 1.727 121.531 119.950 -0.244 0.000 2.102 218 F HA -0.218 4.309 4.527 0.000 0.000 0.298 218 F C 2.177 177.923 175.800 -0.091 0.000 1.105 218 F CA 1.458 59.368 58.000 -0.149 0.000 1.239 218 F CB -0.459 38.457 39.000 -0.141 0.000 0.991 218 F HN -0.008 8.292 8.300 -0.000 0.000 0.474 219 A N 0.091 122.891 122.820 -0.033 0.000 1.883 219 A HA -0.176 4.144 4.320 0.000 0.000 0.217 219 A C 2.301 179.798 177.584 -0.145 0.000 1.186 219 A CA 2.326 54.308 52.037 -0.091 0.000 0.624 219 A CB -1.465 17.570 19.000 0.059 0.000 0.822 219 A HN 0.306 8.456 8.150 -0.000 0.000 0.444 220 V N 0.509 120.381 119.914 -0.069 0.000 2.427 220 V HA -0.218 3.902 4.120 0.000 0.000 0.248 220 V C 2.160 178.200 176.094 -0.090 0.000 1.051 220 V CA 2.199 64.483 62.300 -0.027 0.000 1.048 220 V CB -0.852 31.035 31.823 0.107 0.000 0.666 220 V HN 0.494 8.684 8.190 -0.000 0.000 0.456 221 D N -0.173 120.129 120.400 -0.164 0.000 2.084 221 D HA -0.140 4.500 4.640 0.000 0.000 0.194 221 D C 2.294 178.465 176.300 -0.214 0.000 0.990 221 D CA 1.101 54.999 54.000 -0.171 0.000 0.826 221 D CB -0.232 40.454 40.800 -0.190 0.000 0.971 221 D HN 0.366 8.736 8.370 -0.000 0.000 0.453 222 E N 0.552 120.525 120.200 -0.378 0.000 2.058 222 E HA -0.194 4.156 4.350 0.000 0.000 0.194 222 E C 2.030 178.526 176.600 -0.174 0.000 0.997 222 E CA 0.845 57.033 56.400 -0.353 0.000 0.801 222 E CB -0.197 29.149 29.700 -0.590 0.000 0.746 222 E HN 0.262 8.622 8.360 -0.000 0.000 0.450 223 E N 1.134 121.256 120.200 -0.130 0.000 2.153 223 E HA -0.133 4.217 4.350 0.000 0.000 0.194 223 E C 1.704 178.299 176.600 -0.008 0.000 0.988 223 E CA 0.915 57.296 56.400 -0.031 0.000 0.811 223 E CB -0.187 29.518 29.700 0.008 0.000 0.746 223 E HN 0.090 8.450 8.360 -0.000 0.000 0.466 224 N N 0.408 119.090 118.700 -0.030 0.000 2.166 224 N HA -0.114 4.627 4.740 0.000 0.000 0.186 224 N C 1.467 176.965 175.510 -0.021 0.000 1.019 224 N CA 1.110 54.153 53.050 -0.012 0.000 0.856 224 N CB -0.066 38.410 38.487 -0.018 0.000 0.993 224 N HN 0.235 8.615 8.380 -0.000 0.000 0.426 225 K N 0.529 120.902 120.400 -0.044 0.000 2.025 225 K HA 0.006 4.326 4.320 0.000 0.000 0.207 225 K C 2.103 178.687 176.600 -0.027 0.000 1.049 225 K CA 0.792 57.055 56.287 -0.039 0.000 0.933 225 K CB -0.102 32.365 32.500 -0.055 0.000 0.714 225 K HN 0.160 8.410 8.250 -0.000 0.000 0.438 226 I N 0.219 120.773 120.570 -0.026 0.000 2.286 226 I HA -0.162 4.008 4.170 0.000 0.000 0.248 226 I C 1.477 177.588 176.117 -0.010 0.000 1.115 226 I CA 1.258 62.549 61.300 -0.014 0.000 1.392 226 I CB -0.422 37.574 38.000 -0.006 0.000 1.065 226 I HN 0.476 8.686 8.210 -0.000 0.000 0.418 227 G N 0.274 109.074 108.800 0.001 0.000 2.148 227 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 227 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 227 G C 0.862 175.752 174.900 -0.016 0.000 0.981 227 G CA 0.405 45.506 45.100 0.002 0.000 0.670 227 G HN 0.305 8.595 8.290 -0.000 0.000 0.528 228 Q N -1.104 118.679 119.800 -0.028 0.000 2.226 228 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 228 Q C 1.394 177.212 176.000 -0.302 0.000 0.975 228 Q CA 1.382 57.089 55.803 -0.161 0.000 0.866 228 Q CB -0.116 28.504 28.738 -0.198 0.000 0.915 228 Q HN 0.778 9.048 8.270 -0.000 0.000 0.440 229 Y N -0.333 119.960 120.300 -0.011 0.000 2.681 229 Y HA 0.383 4.933 4.550 0.001 0.000 0.267 229 Y C 1.280 177.175 175.900 -0.009 0.000 1.166 229 Y CA 0.184 58.279 58.100 -0.009 0.000 1.209 229 Y CB 0.474 38.930 38.460 -0.008 0.000 1.161 229 Y HN 0.183 8.463 8.280 -0.000 0.000 0.534 230 G N 0.721 109.566 108.800 0.075 0.000 2.593 230 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 230 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 230 G C -0.570 174.363 174.900 0.055 0.000 1.312 230 G CA -0.908 44.222 45.100 0.050 0.000 0.896 230 G HN 0.126 8.416 8.290 -0.000 0.000 0.574 231 R N 0.351 120.874 120.500 0.038 0.000 2.248 231 R HA 0.507 4.847 4.340 0.000 0.000 0.328 231 R C 0.004 176.326 176.300 0.036 0.000 1.067 231 R CA -0.147 55.971 56.100 0.030 0.000 0.924 231 R CB -0.523 29.789 30.300 0.020 0.000 1.013 231 R HN 0.454 8.724 8.270 -0.000 0.000 0.454 232 L N 2.657 123.902 121.223 0.037 0.000 2.334 232 L HA 0.453 4.793 4.340 0.000 0.000 0.276 232 L C 0.201 177.095 176.870 0.040 0.000 1.014 232 L CA -0.694 54.167 54.840 0.034 0.000 0.815 232 L CB 2.253 44.333 42.059 0.034 0.000 1.268 232 L HN 0.437 8.667 8.230 -0.000 0.000 0.428 233 T N 2.407 116.983 114.554 0.036 0.000 2.788 233 T HA 0.287 4.637 4.350 0.000 0.000 0.296 233 T C -0.411 174.333 174.700 0.074 0.000 1.009 233 T CA -0.304 61.828 62.100 0.054 0.000 0.949 233 T CB 0.445 69.328 68.868 0.025 0.000 0.946 233 T HN 0.266 8.506 8.240 -0.000 0.000 0.453 234 F N 3.960 123.897 119.950 -0.022 0.000 2.578 234 F HA 0.133 4.660 4.527 0.000 0.000 0.376 234 F C 0.923 176.712 175.800 -0.017 0.000 1.085 234 F CA 0.583 58.569 58.000 -0.023 0.000 1.260 234 F CB 0.401 39.389 39.000 -0.020 0.000 1.095 234 F HN 0.641 8.941 8.300 -0.000 0.000 0.573 235 N N 3.623 121.823 118.700 -0.833 0.000 2.638 235 N HA 0.194 4.935 4.740 0.000 0.000 0.220 235 N C -1.116 173.755 175.510 -1.065 0.000 1.031 235 N CA -0.233 52.418 53.050 -0.665 0.000 1.062 235 N CB 0.207 38.478 38.487 -0.360 0.000 1.406 235 N HN 0.582 8.962 8.380 -0.000 0.000 0.495 236 K N -0.426 119.315 120.400 -1.097 0.000 2.736 236 K HA 0.332 4.653 4.320 0.000 0.000 0.290 236 K C -1.947 174.497 176.600 -0.260 0.000 1.033 236 K CA -0.740 55.156 56.287 -0.652 0.000 0.852 236 K CB 1.431 33.772 32.500 -0.264 0.000 1.494 236 K HN -0.231 8.019 8.250 -0.000 0.000 0.378 237 V N 2.432 122.357 119.914 0.018 0.000 2.472 237 V HA 0.479 4.600 4.120 0.000 0.000 0.290 237 V C 0.298 176.407 176.094 0.024 0.000 1.037 237 V CA -0.619 61.723 62.300 0.069 0.000 0.908 237 V CB 0.924 32.837 31.823 0.150 0.000 0.985 237 V HN 0.712 8.902 8.190 -0.000 0.000 0.454 238 I N 1.889 122.462 120.570 0.005 0.000 3.023 238 I HA 0.710 4.880 4.170 0.000 0.000 0.312 238 I C 0.057 176.178 176.117 0.008 0.000 1.056 238 I CA -1.276 60.023 61.300 -0.002 0.000 1.033 238 I CB 1.610 39.597 38.000 -0.023 0.000 1.233 238 I HN 0.396 8.606 8.210 -0.000 0.000 0.462 239 R N 1.961 122.464 120.500 0.006 0.000 2.539 239 R HA 0.447 4.787 4.340 0.000 0.000 0.275 239 R C -2.200 174.097 176.300 -0.006 0.000 1.077 239 R CA -1.246 54.859 56.100 0.007 0.000 1.097 239 R CB 0.027 30.333 30.300 0.009 0.000 1.018 239 R HN 0.573 8.843 8.270 -0.000 0.000 0.483 240 P HA 0.213 4.633 4.420 -0.000 0.000 0.285 240 P C -1.091 176.211 177.300 0.003 0.000 1.269 240 P CA -0.597 62.503 63.100 -0.000 0.000 0.844 240 P CB 1.350 33.043 31.700 -0.011 0.000 1.094 241 C N 3.431 122.748 119.300 0.029 0.000 2.322 241 C HA 0.654 5.115 4.460 0.000 0.000 0.324 241 C C -0.284 174.750 174.990 0.074 0.000 1.249 241 C CA -0.426 58.622 59.018 0.050 0.000 1.453 241 C CB -0.703 27.085 27.740 0.081 0.000 2.145 241 C HN 0.565 8.795 8.230 -0.000 0.000 0.466 242 M N 4.918 124.558 119.600 0.067 0.000 2.363 242 M HA 0.491 4.971 4.480 0.000 0.000 0.343 242 M C -0.308 176.233 176.300 0.401 0.000 1.165 242 M CA 0.330 55.737 55.300 0.177 0.000 1.046 242 M CB 1.325 33.895 32.600 -0.049 0.000 1.648 242 M HN 0.648 8.938 8.290 -0.000 0.000 0.452 243 K N 2.694 123.383 120.400 0.481 0.000 2.507 243 K HA 0.472 4.792 4.320 0.000 0.000 0.252 243 K C -1.509 175.164 176.600 0.122 0.000 0.943 243 K CA -0.646 55.840 56.287 0.332 0.000 0.808 243 K CB 1.271 33.865 32.500 0.158 0.000 1.142 243 K HN 0.654 8.904 8.250 -0.000 0.000 0.426 244 K N 2.565 122.777 120.400 -0.312 0.000 2.244 244 K HA 0.302 4.622 4.320 0.000 0.000 0.260 244 K C -1.134 175.193 176.600 -0.455 0.000 0.951 244 K CA -0.537 55.278 56.287 -0.786 0.000 0.826 244 K CB 1.784 33.133 32.500 -1.917 0.000 1.108 244 K HN 0.540 8.790 8.250 -0.000 0.000 0.433 245 T N 4.865 119.188 114.554 -0.385 0.000 2.771 245 T HA 0.319 4.669 4.350 0.000 0.000 0.291 245 T C -0.043 174.342 174.700 -0.524 0.000 0.954 245 T CA -0.528 61.313 62.100 -0.432 0.000 1.045 245 T CB 0.268 68.855 68.868 -0.469 0.000 0.917 245 T HN 0.328 8.568 8.240 -0.000 0.000 0.484 246 I N 4.056 124.345 120.570 -0.469 0.000 2.336 246 I HA 0.345 4.516 4.170 0.000 0.000 0.292 246 I C -0.276 175.591 176.117 -0.416 0.000 0.991 246 I CA -0.904 60.199 61.300 -0.327 0.000 1.227 246 I CB 0.549 38.436 38.000 -0.189 0.000 1.366 246 I HN 0.609 8.819 8.210 -0.000 0.000 0.466 247 Y N 3.040 123.299 120.300 -0.067 0.000 2.453 247 Y HA 0.355 4.905 4.550 0.000 0.000 0.326 247 Y C 0.892 176.770 175.900 -0.037 0.000 1.186 247 Y CA -0.621 57.450 58.100 -0.049 0.000 1.200 247 Y CB 0.999 39.431 38.460 -0.048 0.000 1.247 247 Y HN 0.488 8.768 8.280 -0.000 0.000 0.482 248 E N 0.000 120.284 120.200 0.140 0.000 2.725 248 E HA 0.000 4.350 4.350 0.000 0.000 0.291 248 E CA 0.000 56.442 56.400 0.070 0.000 0.976 248 E CB 0.000 29.732 29.700 0.053 0.000 0.812 248 E HN 0.000 8.360 8.360 -0.000 0.000 0.440