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 1sae_1_C DATA FIRST_RESID 319 DATA SEQUENCE KKKPLDGEYF TLQIRGRERF EMFRELNEAL ELKDAQAGKE PG 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 319 K HA 0.000 4.323 4.320 0.005 0.000 0.191 319 K C 0.000 176.610 176.600 0.016 0.000 0.988 319 K CA 0.000 56.291 56.287 0.007 0.000 0.838 319 K CB 0.000 32.505 32.500 0.008 0.000 1.064 320 K N 1.580 121.988 120.400 0.014 0.000 3.071 320 K HA -0.303 4.025 4.320 0.014 0.000 0.265 320 K C -1.330 175.284 176.600 0.024 0.000 1.060 320 K CA 0.758 57.056 56.287 0.018 0.000 0.767 320 K CB -0.383 32.129 32.500 0.021 0.000 1.241 320 K HN 0.382 8.638 8.250 0.010 0.000 0.486 321 K N -4.392 116.019 120.400 0.020 0.000 4.387 321 K HA -0.131 4.199 4.320 0.017 0.000 0.290 321 K C -1.801 174.827 176.600 0.047 0.000 0.936 321 K CA 0.395 56.696 56.287 0.024 0.000 0.890 321 K CB -1.254 31.259 32.500 0.022 0.000 1.617 321 K HN -0.102 8.145 8.250 0.013 0.011 0.437 322 P HA -0.038 4.469 4.420 0.144 0.000 0.250 322 P C -0.251 177.164 177.300 0.191 0.000 1.239 322 P CA 0.455 63.627 63.100 0.121 0.000 0.756 322 P CB 0.511 32.243 31.700 0.054 0.000 1.013 323 L N -2.005 119.286 121.223 0.114 0.000 2.855 323 L HA -0.068 4.376 4.340 0.174 0.000 0.245 323 L C -0.035 176.895 176.870 0.100 0.000 1.276 323 L CA -0.074 54.838 54.840 0.120 0.000 1.118 323 L CB -2.078 40.014 42.059 0.056 0.000 1.444 323 L HN -0.114 8.005 8.230 0.070 0.153 0.440 324 D N 1.050 121.514 120.400 0.107 0.000 1.992 324 D HA -0.036 4.614 4.640 0.017 0.000 0.304 324 D C 0.905 177.175 176.300 -0.051 0.000 1.099 324 D CA 0.369 54.379 54.000 0.017 0.000 0.846 324 D CB -0.201 40.599 40.800 -0.000 0.000 1.011 324 D HN -0.319 8.013 8.370 0.178 0.145 0.336 325 G N -0.861 107.847 108.800 -0.154 0.000 2.491 325 G HA2 -0.101 3.800 3.960 -0.097 0.000 0.242 325 G HA3 -0.101 3.739 3.960 -0.200 0.000 0.242 325 G C -0.663 174.019 174.900 -0.363 0.000 1.266 325 G CA -0.653 44.329 45.100 -0.197 0.000 0.844 325 G HN -0.130 8.066 8.290 -0.157 0.000 0.571 326 E N 1.298 121.358 120.200 -0.232 0.000 2.413 326 E HA -0.192 4.049 4.350 -0.181 0.000 0.263 326 E C -1.013 175.139 176.600 -0.748 0.000 1.015 326 E CA 0.489 56.674 56.400 -0.358 0.000 0.916 326 E CB 0.708 30.232 29.700 -0.294 0.000 0.947 326 E HN 0.011 8.312 8.360 -0.098 0.000 0.440 327 Y N 0.887 120.816 120.300 -0.619 0.000 2.354 327 Y HA 0.142 4.516 4.550 -0.293 0.000 0.322 327 Y C -0.140 175.201 175.900 -0.931 0.000 1.253 327 Y CA 0.020 57.810 58.100 -0.517 0.000 1.272 327 Y CB 0.913 39.234 38.460 -0.230 0.000 1.255 327 Y HN 0.119 8.386 8.280 -0.022 0.000 0.500 328 F N -0.279 119.770 119.950 0.164 0.000 2.849 328 F HA 0.466 5.052 4.527 0.099 0.000 0.341 328 F C -0.808 175.053 175.800 0.103 0.000 1.185 328 F CA -0.909 57.153 58.000 0.103 0.000 1.007 328 F CB 1.876 40.912 39.000 0.060 0.000 1.454 328 F HN -0.060 8.352 8.300 0.186 0.000 0.518 329 T N 0.544 115.284 114.554 0.311 0.000 2.932 329 T HA 0.219 4.681 4.350 0.187 0.000 0.318 329 T C -1.765 173.028 174.700 0.156 0.000 1.265 329 T CA -0.322 61.893 62.100 0.192 0.000 1.036 329 T CB 1.770 70.722 68.868 0.139 0.000 1.209 329 T HN 0.074 8.535 8.240 0.369 0.000 0.484 330 L N 2.208 123.510 121.223 0.130 0.000 2.455 330 L HA 0.331 4.717 4.340 0.077 0.000 0.264 330 L C -0.972 175.944 176.870 0.076 0.000 0.968 330 L CA 0.046 54.942 54.840 0.092 0.000 0.827 330 L CB 3.150 45.265 42.059 0.094 0.000 1.317 330 L HN 0.036 8.351 8.230 0.142 0.000 0.407 331 Q N 3.577 123.403 119.800 0.042 0.000 2.267 331 Q HA 0.158 4.525 4.340 0.046 0.000 0.255 331 Q C -0.617 175.375 176.000 -0.013 0.000 0.923 331 Q CA -0.133 55.685 55.803 0.025 0.000 0.925 331 Q CB 0.829 29.572 28.738 0.008 0.000 1.195 331 Q HN 0.158 8.449 8.270 0.035 0.000 0.417 332 I N 3.460 124.030 120.570 -0.001 0.000 2.411 332 I HA 0.087 4.150 4.170 -0.179 0.000 0.284 332 I C -0.712 175.375 176.117 -0.050 0.000 1.012 332 I CA -0.956 60.290 61.300 -0.090 0.000 1.119 332 I CB 0.850 38.785 38.000 -0.107 0.000 1.261 332 I HN 0.240 8.480 8.210 0.051 0.000 0.448 333 R N 7.693 128.146 120.500 -0.078 0.000 2.641 333 R HA -0.009 4.307 4.340 -0.040 0.000 0.269 333 R C -0.087 176.192 176.300 -0.036 0.000 1.074 333 R CA 0.379 56.450 56.100 -0.049 0.000 1.133 333 R CB 1.055 31.328 30.300 -0.044 0.000 1.029 333 R HN 0.457 8.664 8.270 -0.106 0.000 0.488 334 G N 2.779 111.568 108.800 -0.018 0.000 2.862 334 G HA2 -0.185 3.776 3.960 0.001 0.000 0.686 334 G HA3 -0.185 3.780 3.960 0.007 0.000 0.686 334 G C -0.943 173.980 174.900 0.038 0.000 1.134 334 G CA -0.530 44.573 45.100 0.005 0.000 0.791 334 G HN 0.102 8.377 8.290 -0.025 0.000 0.592 335 R N 1.849 122.373 120.500 0.039 0.000 2.066 335 R HA -0.227 4.155 4.340 0.070 0.000 0.224 335 R C 1.271 177.657 176.300 0.144 0.000 1.122 335 R CA 2.892 59.036 56.100 0.073 0.000 0.974 335 R CB 0.053 30.368 30.300 0.025 0.000 0.871 335 R HN 0.423 8.706 8.270 0.022 0.000 0.435 336 E N -0.880 119.379 120.200 0.098 0.000 2.085 336 E HA -0.379 4.035 4.350 0.107 0.000 0.194 336 E C 2.296 178.973 176.600 0.129 0.000 0.994 336 E CA 2.767 59.228 56.400 0.103 0.000 0.801 336 E CB -1.037 28.705 29.700 0.070 0.000 0.743 336 E HN 0.518 8.918 8.360 0.067 0.000 0.453 337 R N -1.307 119.262 120.500 0.116 0.000 2.081 337 R HA -0.249 4.195 4.340 0.174 0.000 0.235 337 R C 1.963 178.353 176.300 0.150 0.000 1.131 337 R CA 2.886 59.060 56.100 0.124 0.000 0.960 337 R CB -0.418 29.892 30.300 0.016 0.000 0.856 337 R HN -0.039 8.282 8.270 0.089 0.002 0.436 338 F N 0.387 120.333 119.950 -0.008 0.000 2.043 338 F HA -0.449 4.051 4.527 -0.045 0.000 0.297 338 F C 1.409 177.268 175.800 0.099 0.000 1.121 338 F CA 3.589 61.594 58.000 0.008 0.000 1.199 338 F CB -0.022 38.971 39.000 -0.012 0.000 0.968 338 F HN -0.652 7.717 8.300 0.244 0.078 0.478 339 E N -1.550 118.757 120.200 0.179 0.000 2.130 339 E HA -0.565 3.775 4.350 -0.015 0.000 0.196 339 E C 2.553 179.145 176.600 -0.013 0.000 0.998 339 E CA 2.996 59.429 56.400 0.056 0.000 0.806 339 E CB -0.414 29.371 29.700 0.141 0.000 0.738 339 E HN -0.342 8.239 8.360 0.369 0.000 0.459 340 M N 0.353 119.998 119.600 0.075 0.000 2.067 340 M HA -0.375 4.122 4.480 0.029 0.000 0.260 340 M C 1.993 178.329 176.300 0.059 0.000 1.069 340 M CA 4.035 59.385 55.300 0.084 0.000 1.117 340 M CB 0.279 32.978 32.600 0.165 0.000 1.334 340 M HN -0.702 7.570 8.290 0.124 0.092 0.407 341 F N -1.701 118.154 119.950 -0.158 0.000 2.102 341 F HA -0.409 4.052 4.527 -0.110 0.000 0.298 341 F C 1.867 177.527 175.800 -0.233 0.000 1.105 341 F CA 3.881 61.778 58.000 -0.172 0.000 1.239 341 F CB -0.707 38.191 39.000 -0.170 0.000 0.991 341 F HN -0.013 8.586 8.300 0.499 0.000 0.474 342 R N -0.470 119.907 120.500 -0.205 0.000 2.103 342 R HA -0.606 3.601 4.340 -0.222 0.000 0.242 342 R C 1.739 177.967 176.300 -0.120 0.000 1.142 342 R CA 4.239 60.184 56.100 -0.259 0.000 0.960 342 R CB -0.291 29.753 30.300 -0.427 0.000 0.858 342 R HN 0.434 8.503 8.270 -0.336 0.000 0.439 343 E N -0.379 119.763 120.200 -0.096 0.000 2.077 343 E HA -0.291 4.030 4.350 -0.048 0.000 0.193 343 E C 2.387 178.942 176.600 -0.075 0.000 0.989 343 E CA 3.021 59.383 56.400 -0.064 0.000 0.800 343 E CB -0.305 29.365 29.700 -0.049 0.000 0.746 343 E HN -0.502 7.710 8.360 -0.099 0.088 0.452 344 L N -1.156 120.002 121.223 -0.110 0.000 2.017 344 L HA -0.480 3.794 4.340 -0.109 0.000 0.208 344 L C 2.238 179.056 176.870 -0.086 0.000 1.073 344 L CA 3.131 57.895 54.840 -0.127 0.000 0.745 344 L CB -0.641 41.283 42.059 -0.226 0.000 0.894 344 L HN -0.495 7.578 8.230 -0.127 0.080 0.432 345 N N -1.397 117.261 118.700 -0.070 0.000 2.069 345 N HA -0.398 4.326 4.740 -0.027 0.000 0.191 345 N C 1.972 177.469 175.510 -0.021 0.000 1.031 345 N CA 3.393 56.424 53.050 -0.031 0.000 0.852 345 N CB -0.296 38.184 38.487 -0.010 0.000 1.018 345 N HN -0.080 8.251 8.380 -0.082 0.000 0.423 346 E N 0.135 120.320 120.200 -0.025 0.000 2.110 346 E HA -0.340 4.010 4.350 -0.000 0.000 0.193 346 E C 1.988 178.578 176.600 -0.017 0.000 0.988 346 E CA 2.998 59.390 56.400 -0.013 0.000 0.804 346 E CB 0.072 29.764 29.700 -0.013 0.000 0.745 346 E HN -0.041 8.295 8.360 -0.039 0.000 0.458 347 A N -0.075 122.727 122.820 -0.029 0.000 1.865 347 A HA -0.277 4.029 4.320 -0.023 0.000 0.217 347 A C 2.237 179.806 177.584 -0.026 0.000 1.191 347 A CA 3.255 55.274 52.037 -0.029 0.000 0.623 347 A CB -0.801 18.173 19.000 -0.043 0.000 0.826 347 A HN 0.277 8.210 8.150 -0.039 0.194 0.444 348 L N -2.543 118.662 121.223 -0.030 0.000 2.046 348 L HA -0.482 3.843 4.340 -0.026 0.000 0.208 348 L C 2.550 179.411 176.870 -0.014 0.000 1.077 348 L CA 3.261 58.086 54.840 -0.025 0.000 0.747 348 L CB -0.564 41.477 42.059 -0.028 0.000 0.896 348 L HN 0.021 8.228 8.230 -0.038 0.000 0.432 349 E N -0.655 119.541 120.200 -0.007 0.000 2.118 349 E HA -0.398 3.953 4.350 0.003 0.000 0.195 349 E C 2.811 179.412 176.600 0.002 0.000 0.992 349 E CA 3.146 59.547 56.400 0.003 0.000 0.804 349 E CB -0.253 29.456 29.700 0.013 0.000 0.741 349 E HN -0.273 8.082 8.360 -0.009 0.000 0.458 350 L N -0.048 121.173 121.223 -0.003 0.000 2.017 350 L HA -0.353 3.988 4.340 0.002 0.000 0.208 350 L C 1.356 178.223 176.870 -0.004 0.000 1.073 350 L CA 3.368 58.206 54.840 -0.002 0.000 0.745 350 L CB -0.048 42.008 42.059 -0.005 0.000 0.894 350 L HN 0.156 8.270 8.230 -0.006 0.113 0.432 351 K N -1.133 119.262 120.400 -0.008 0.000 2.002 351 K HA -0.445 3.870 4.320 -0.008 0.000 0.209 351 K C 2.287 178.883 176.600 -0.007 0.000 1.048 351 K CA 3.681 59.962 56.287 -0.009 0.000 0.930 351 K CB -0.224 32.268 32.500 -0.013 0.000 0.714 351 K HN -0.513 7.731 8.250 -0.011 0.000 0.438 352 D N -0.907 119.489 120.400 -0.007 0.000 2.149 352 D HA -0.270 4.366 4.640 -0.007 0.000 0.198 352 D C 1.994 178.294 176.300 -0.001 0.000 0.990 352 D CA 3.373 57.370 54.000 -0.005 0.000 0.839 352 D CB -0.330 40.467 40.800 -0.006 0.000 0.948 352 D HN 0.026 8.391 8.370 -0.008 0.000 0.460 353 A N -3.146 119.675 122.820 0.002 0.000 2.121 353 A HA -0.126 4.199 4.320 0.008 0.000 0.218 353 A C 1.547 179.133 177.584 0.003 0.000 1.154 353 A CA 2.262 54.302 52.037 0.005 0.000 0.679 353 A CB -0.483 18.521 19.000 0.008 0.000 0.795 353 A HN 0.080 8.025 8.150 0.001 0.205 0.458 354 Q N -1.320 118.481 119.800 0.000 0.000 2.269 354 Q HA -0.138 4.202 4.340 0.001 0.000 0.201 354 Q C 1.627 177.626 176.000 -0.001 0.000 0.946 354 Q CA 2.075 57.878 55.803 -0.000 0.000 0.877 354 Q CB 0.144 28.881 28.738 -0.002 0.000 0.963 354 Q HN -0.158 7.929 8.270 -0.001 0.183 0.472 355 A N -2.540 120.279 122.820 -0.002 0.000 2.209 355 A HA -0.063 4.256 4.320 -0.002 0.000 0.212 355 A C 0.712 178.296 177.584 -0.000 0.000 1.158 355 A CA 0.878 52.914 52.037 -0.002 0.000 0.742 355 A CB -0.492 18.506 19.000 -0.003 0.000 0.790 355 A HN -0.671 7.348 8.150 -0.002 0.130 0.472 356 G N -2.815 105.986 108.800 0.002 0.000 2.880 356 G HA2 -0.056 3.906 3.960 0.003 0.000 0.209 356 G HA3 -0.056 3.907 3.960 0.005 0.000 0.209 356 G C -0.276 174.626 174.900 0.003 0.000 1.157 356 G CA -0.392 44.710 45.100 0.003 0.000 0.779 356 G HN -0.642 7.465 8.290 0.002 0.184 0.539 357 K N 1.165 121.566 120.400 0.002 0.000 2.205 357 K HA 0.027 4.349 4.320 0.003 0.000 0.279 357 K C -0.178 176.423 176.600 0.001 0.000 1.027 357 K CA -0.268 56.020 56.287 0.002 0.000 0.932 357 K CB 0.792 33.293 32.500 0.001 0.000 1.032 357 K HN -0.717 7.361 8.250 0.001 0.172 0.466 358 E N 5.568 125.769 120.200 0.001 0.000 2.568 358 E HA -0.132 4.219 4.350 0.001 0.000 0.262 358 E C -1.273 175.327 176.600 0.000 0.000 0.961 358 E CA -0.849 55.551 56.400 0.001 0.000 0.945 358 E CB -0.428 29.273 29.700 0.001 0.000 0.924 358 E HN 0.163 8.524 8.360 0.002 0.000 0.467 359 P HA -0.064 4.355 4.420 -0.001 0.000 0.268 359 P C -0.221 177.079 177.300 -0.001 0.000 1.208 359 P CA -0.332 62.767 63.100 -0.001 0.000 0.777 359 P CB 0.605 32.305 31.700 -0.001 0.000 0.875 360 G N 0.000 108.799 108.800 -0.001 0.000 5.446 360 G HA2 0.000 nan 3.960 nan 0.000 0.244 360 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 360 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 360 G HN 0.000 8.289 8.290 -0.001 0.000 0.925