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 1olh_1_B 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 4.325 4.320 0.009 0.000 0.191 319 K C 0.000 176.608 176.600 0.013 0.000 0.988 319 K CA 0.000 56.293 56.287 0.010 0.000 0.838 319 K CB 0.000 32.505 32.500 0.008 0.000 1.064 320 K N -0.400 120.009 120.400 0.015 0.000 8.640 320 K HA -0.447 3.884 4.320 0.019 0.000 0.409 320 K C -0.465 176.148 176.600 0.022 0.000 0.538 320 K CA 1.758 58.057 56.287 0.020 0.000 1.437 320 K CB -0.763 31.751 32.500 0.023 0.000 0.799 320 K HN 0.434 8.691 8.250 0.013 0.000 1.060 321 K N -0.500 119.916 120.400 0.027 0.000 2.561 321 K HA 0.273 4.606 4.320 0.022 0.000 0.254 321 K C -2.919 173.698 176.600 0.030 0.000 0.942 321 K CA -1.281 55.024 56.287 0.029 0.000 0.818 321 K CB 1.926 34.448 32.500 0.037 0.000 1.306 321 K HN -0.158 8.109 8.250 0.028 0.000 0.435 322 P HA -0.084 4.348 4.420 0.019 0.000 0.202 322 P C -0.553 176.764 177.300 0.029 0.000 1.189 322 P CA 0.530 63.643 63.100 0.022 0.000 0.921 322 P CB 0.517 32.227 31.700 0.017 0.000 0.756 323 L N 0.540 121.781 121.223 0.030 0.000 2.315 323 L HA -0.030 4.334 4.340 0.039 0.000 0.283 323 L C -0.646 176.259 176.870 0.058 0.000 1.089 323 L CA -0.535 54.328 54.840 0.039 0.000 0.833 323 L CB -0.317 41.760 42.059 0.029 0.000 1.170 323 L HN -0.374 7.871 8.230 0.025 0.000 0.442 324 D N 4.155 124.613 120.400 0.095 0.000 2.302 324 D HA 0.111 4.822 4.640 0.118 0.000 0.248 324 D C 0.327 176.701 176.300 0.123 0.000 1.094 324 D CA 0.123 54.222 54.000 0.164 0.000 0.897 324 D CB 0.898 41.901 40.800 0.338 0.000 1.200 324 D HN 0.010 8.433 8.370 0.089 0.000 0.429 325 G N 0.429 109.223 108.800 -0.009 0.000 2.683 325 G HA2 -0.152 3.795 3.960 -0.021 0.000 0.260 325 G HA3 -0.152 3.725 3.960 -0.137 0.000 0.260 325 G C -0.186 174.608 174.900 -0.176 0.000 1.238 325 G CA -0.420 44.625 45.100 -0.091 0.000 0.934 325 G HN -0.114 8.155 8.290 -0.035 0.000 0.534 326 E N -1.114 118.998 120.200 -0.146 0.000 2.563 326 E HA -0.247 4.043 4.350 -0.100 0.000 0.260 326 E C -1.036 175.244 176.600 -0.533 0.000 1.391 326 E CA 1.081 57.339 56.400 -0.237 0.000 1.079 326 E CB 0.557 30.124 29.700 -0.220 0.000 0.984 326 E HN 0.122 8.448 8.360 -0.056 0.000 0.563 327 Y N -1.387 118.542 120.300 -0.618 0.000 2.359 327 Y HA 0.214 4.654 4.550 -0.184 0.000 0.336 327 Y C -0.838 174.738 175.900 -0.539 0.000 1.098 327 Y CA -0.354 57.514 58.100 -0.387 0.000 1.272 327 Y CB 0.398 38.728 38.460 -0.216 0.000 1.112 327 Y HN 0.243 8.063 8.280 -0.766 0.000 0.481 328 F N 3.429 123.422 119.950 0.071 0.000 2.476 328 F HA 0.519 5.085 4.527 0.064 0.000 0.358 328 F C -0.001 175.832 175.800 0.056 0.000 1.091 328 F CA -0.883 57.149 58.000 0.053 0.000 1.131 328 F CB 1.007 40.015 39.000 0.012 0.000 1.653 328 F HN -0.021 8.337 8.300 0.097 0.000 0.518 329 T N -0.873 113.842 114.554 0.269 0.000 2.792 329 T HA 0.195 4.629 4.350 0.140 0.000 0.303 329 T C -1.720 173.036 174.700 0.093 0.000 1.310 329 T CA -0.450 61.737 62.100 0.146 0.000 1.007 329 T CB 1.728 70.661 68.868 0.109 0.000 1.335 329 T HN 0.032 8.468 8.240 0.327 0.000 0.504 330 L N 0.797 122.053 121.223 0.055 0.000 2.526 330 L HA 0.299 4.635 4.340 -0.007 0.000 0.263 330 L C -1.239 175.628 176.870 -0.006 0.000 0.943 330 L CA 0.557 55.396 54.840 -0.002 0.000 0.859 330 L CB 3.205 45.231 42.059 -0.054 0.000 1.313 330 L HN -0.007 8.265 8.230 0.070 0.000 0.406 331 Q N 5.179 124.962 119.800 -0.027 0.000 2.314 331 Q HA 0.141 4.471 4.340 -0.015 0.000 0.257 331 Q C -0.701 175.272 176.000 -0.046 0.000 0.975 331 Q CA -0.128 55.658 55.803 -0.028 0.000 0.933 331 Q CB 0.109 28.830 28.738 -0.028 0.000 1.195 331 Q HN 0.200 8.449 8.270 -0.034 0.000 0.426 332 I N 7.162 127.727 120.570 -0.008 0.000 2.307 332 I HA 0.026 4.152 4.170 -0.073 0.000 0.287 332 I C -0.687 175.454 176.117 0.040 0.000 1.054 332 I CA -0.773 60.542 61.300 0.025 0.000 1.218 332 I CB 0.350 38.504 38.000 0.256 0.000 1.398 332 I HN 0.192 8.408 8.210 0.009 0.000 0.475 333 R N 7.929 128.444 120.500 0.024 0.000 2.491 333 R HA 0.060 4.398 4.340 -0.003 0.000 0.283 333 R C 0.500 176.843 176.300 0.070 0.000 1.072 333 R CA -0.084 56.031 56.100 0.025 0.000 1.048 333 R CB 0.529 30.840 30.300 0.019 0.000 0.983 333 R HN 0.154 8.427 8.270 0.005 0.000 0.450 334 G N 2.232 111.063 108.800 0.050 0.000 3.190 334 G HA2 -0.186 3.805 3.960 0.052 0.000 0.686 334 G HA3 -0.186 3.834 3.960 0.099 0.000 0.686 334 G C -0.552 174.419 174.900 0.119 0.000 1.033 334 G CA -0.926 44.221 45.100 0.078 0.000 0.797 334 G HN -0.022 8.277 8.290 0.015 0.000 0.567 335 R N 1.743 122.300 120.500 0.094 0.000 2.093 335 R HA -0.236 4.196 4.340 0.154 0.000 0.224 335 R C 1.276 177.703 176.300 0.211 0.000 1.101 335 R CA 2.532 58.717 56.100 0.142 0.000 0.979 335 R CB 0.197 30.542 30.300 0.074 0.000 0.877 335 R HN 0.457 8.765 8.270 0.063 0.000 0.441 336 E N -1.557 118.727 120.200 0.140 0.000 2.012 336 E HA -0.348 4.063 4.350 0.101 0.000 0.197 336 E C 2.494 179.174 176.600 0.133 0.000 1.007 336 E CA 4.014 60.482 56.400 0.113 0.000 0.816 336 E CB -0.394 29.349 29.700 0.072 0.000 0.762 336 E HN 0.258 8.682 8.360 0.107 0.000 0.451 337 R N -2.151 118.443 120.500 0.156 0.000 2.152 337 R HA -0.259 4.122 4.340 0.068 0.000 0.232 337 R C 1.971 178.453 176.300 0.303 0.000 1.117 337 R CA 2.838 59.046 56.100 0.180 0.000 0.981 337 R CB -0.483 29.965 30.300 0.247 0.000 0.870 337 R HN 0.112 8.470 8.270 0.147 0.000 0.451 338 F N 1.206 121.264 119.950 0.180 0.000 2.025 338 F HA -0.441 4.246 4.527 0.266 0.000 0.297 338 F C 1.038 176.934 175.800 0.161 0.000 1.132 338 F CA 3.011 61.124 58.000 0.189 0.000 1.191 338 F CB -0.111 38.949 39.000 0.101 0.000 0.963 338 F HN -0.668 7.750 8.300 0.397 0.120 0.481 339 E N -2.330 117.859 120.200 -0.017 0.000 2.171 339 E HA -0.554 3.601 4.350 -0.325 0.000 0.197 339 E C 2.554 179.058 176.600 -0.161 0.000 0.997 339 E CA 2.824 59.131 56.400 -0.156 0.000 0.810 339 E CB -0.544 29.158 29.700 0.003 0.000 0.738 339 E HN -0.527 7.981 8.360 0.248 0.000 0.467 340 M N 0.323 119.858 119.600 -0.109 0.000 2.067 340 M HA -0.363 4.020 4.480 -0.162 0.000 0.260 340 M C 1.812 177.960 176.300 -0.253 0.000 1.069 340 M CA 4.027 59.211 55.300 -0.193 0.000 1.117 340 M CB 0.203 32.648 32.600 -0.259 0.000 1.334 340 M HN -0.896 7.244 8.290 -0.032 0.131 0.407 341 F N -2.049 117.814 119.950 -0.146 0.000 2.102 341 F HA -0.441 4.034 4.527 -0.086 0.000 0.298 341 F C 1.927 177.608 175.800 -0.197 0.000 1.105 341 F CA 4.390 62.307 58.000 -0.138 0.000 1.239 341 F CB -0.491 38.447 39.000 -0.104 0.000 0.991 341 F HN -0.382 7.924 8.300 0.009 0.000 0.474 342 R N -1.172 119.226 120.500 -0.170 0.000 2.119 342 R HA -0.551 3.692 4.340 -0.162 0.000 0.246 342 R C 1.590 177.820 176.300 -0.115 0.000 1.146 342 R CA 3.846 59.811 56.100 -0.226 0.000 0.962 342 R CB -0.341 29.697 30.300 -0.437 0.000 0.863 342 R HN -0.093 7.987 8.270 -0.316 0.000 0.442 343 E N -0.959 119.171 120.200 -0.118 0.000 2.058 343 E HA -0.332 3.977 4.350 -0.068 0.000 0.194 343 E C 2.328 178.894 176.600 -0.057 0.000 0.997 343 E CA 3.345 59.697 56.400 -0.081 0.000 0.801 343 E CB -0.410 29.235 29.700 -0.090 0.000 0.746 343 E HN -0.588 7.588 8.360 -0.150 0.094 0.450 344 L N -1.631 119.557 121.223 -0.058 0.000 2.131 344 L HA -0.390 3.928 4.340 -0.037 0.000 0.210 344 L C 1.989 178.858 176.870 -0.002 0.000 1.092 344 L CA 2.647 57.469 54.840 -0.030 0.000 0.759 344 L CB -0.662 41.381 42.059 -0.026 0.000 0.903 344 L HN -0.760 7.420 8.230 -0.083 0.000 0.435 345 N N -0.600 118.104 118.700 0.007 0.000 2.025 345 N HA -0.442 4.315 4.740 0.027 0.000 0.194 345 N C 1.830 177.342 175.510 0.004 0.000 1.044 345 N CA 3.808 56.867 53.050 0.015 0.000 0.851 345 N CB -0.276 38.218 38.487 0.012 0.000 1.036 345 N HN -0.178 8.084 8.380 0.000 0.119 0.422 346 E N 0.189 120.386 120.200 -0.006 0.000 2.204 346 E HA -0.318 4.034 4.350 0.004 0.000 0.195 346 E C 1.859 178.456 176.600 -0.005 0.000 0.990 346 E CA 2.691 59.089 56.400 -0.003 0.000 0.821 346 E CB -0.021 29.674 29.700 -0.009 0.000 0.750 346 E HN -0.588 7.762 8.360 -0.016 0.000 0.477 347 A N 0.527 123.341 122.820 -0.010 0.000 1.851 347 A HA -0.261 4.053 4.320 -0.011 0.000 0.216 347 A C 2.282 179.863 177.584 -0.006 0.000 1.195 347 A CA 3.302 55.333 52.037 -0.011 0.000 0.622 347 A CB -0.841 18.148 19.000 -0.017 0.000 0.831 347 A HN -0.436 7.583 8.150 -0.014 0.122 0.444 348 L N -2.853 118.368 121.223 -0.003 0.000 2.083 348 L HA -0.365 3.973 4.340 -0.003 0.000 0.209 348 L C 2.586 179.456 176.870 -0.001 0.000 1.083 348 L CA 2.849 57.688 54.840 -0.001 0.000 0.752 348 L CB -1.403 40.657 42.059 0.002 0.000 0.899 348 L HN -0.339 7.890 8.230 -0.001 0.000 0.433 349 E N -0.639 119.562 120.200 0.001 0.000 2.118 349 E HA -0.322 4.216 4.350 0.002 -0.187 0.195 349 E C 2.952 179.554 176.600 0.004 0.000 0.992 349 E CA 3.014 59.416 56.400 0.004 0.000 0.804 349 E CB -0.197 29.509 29.700 0.010 0.000 0.741 349 E HN -0.484 7.869 8.360 0.003 0.009 0.458 350 L N -0.282 120.942 121.223 0.002 0.000 2.017 350 L HA -0.350 3.993 4.340 0.004 0.000 0.208 350 L C 1.416 178.286 176.870 0.001 0.000 1.073 350 L CA 2.998 57.839 54.840 0.002 0.000 0.745 350 L CB -0.017 42.041 42.059 -0.001 0.000 0.894 350 L HN -0.113 8.018 8.230 0.001 0.099 0.432 351 K N -1.339 119.060 120.400 -0.001 0.000 2.103 351 K HA -0.451 3.868 4.320 -0.001 0.000 0.207 351 K C 2.180 178.780 176.600 0.000 0.000 1.048 351 K CA 3.267 59.553 56.287 -0.001 0.000 0.930 351 K CB -0.358 32.140 32.500 -0.002 0.000 0.716 351 K HN -0.853 7.396 8.250 -0.002 0.000 0.444 352 D N -1.589 118.811 120.400 0.000 0.000 2.123 352 D HA -0.232 4.408 4.640 -0.000 0.000 0.196 352 D C 2.441 178.743 176.300 0.003 0.000 0.992 352 D CA 3.292 57.293 54.000 0.001 0.000 0.833 352 D CB -0.417 40.383 40.800 -0.001 0.000 0.954 352 D HN -0.289 7.987 8.370 -0.000 0.094 0.455 353 A N -1.700 121.123 122.820 0.005 0.000 2.067 353 A HA -0.217 4.108 4.320 0.008 0.000 0.219 353 A C 1.538 179.125 177.584 0.005 0.000 1.158 353 A CA 2.339 54.380 52.037 0.007 0.000 0.661 353 A CB -0.675 18.329 19.000 0.008 0.000 0.801 353 A HN -0.469 7.594 8.150 0.005 0.090 0.452 354 Q N -2.749 117.053 119.800 0.003 0.000 2.432 354 Q HA -0.108 4.233 4.340 0.003 0.000 0.205 354 Q C 0.369 176.370 176.000 0.002 0.000 0.945 354 Q CA 0.716 56.521 55.803 0.002 0.000 0.924 354 Q CB 0.049 28.787 28.738 0.001 0.000 1.016 354 Q HN -0.419 7.688 8.270 0.003 0.164 0.503 355 A N -2.445 120.376 122.820 0.002 0.000 2.239 355 A HA -0.034 4.287 4.320 0.002 0.000 0.209 355 A C 0.787 178.373 177.584 0.003 0.000 1.171 355 A CA 0.606 52.644 52.037 0.002 0.000 0.768 355 A CB -0.283 18.718 19.000 0.002 0.000 0.790 355 A HN -0.598 7.371 8.150 0.003 0.183 0.478 356 G N -0.916 107.887 108.800 0.004 0.000 2.454 356 G HA2 -0.148 3.815 3.960 0.005 0.000 0.214 356 G HA3 -0.148 3.815 3.960 0.005 0.000 0.214 356 G C -0.339 174.564 174.900 0.004 0.000 1.217 356 G CA 0.447 45.550 45.100 0.005 0.000 0.799 356 G HN -0.540 7.664 8.290 0.004 0.089 0.538 357 K N 1.354 121.756 120.400 0.003 0.000 2.218 357 K HA 0.093 4.414 4.320 0.003 0.000 0.276 357 K C -0.289 176.312 176.600 0.002 0.000 1.022 357 K CA -0.542 55.747 56.287 0.003 0.000 0.946 357 K CB 0.402 32.904 32.500 0.002 0.000 1.000 357 K HN -0.297 7.955 8.250 0.003 0.000 0.468 358 E N 2.878 123.080 120.200 0.002 0.000 2.458 358 E HA -0.185 4.166 4.350 0.001 0.000 0.264 358 E C -1.372 175.228 176.600 0.001 0.000 1.097 358 E CA -0.508 55.893 56.400 0.001 0.000 0.973 358 E CB 0.059 29.760 29.700 0.001 0.000 0.963 358 E HN 0.122 8.483 8.360 0.002 0.000 0.451 359 P HA -0.010 4.410 4.420 -0.000 0.000 0.267 359 P C -0.957 176.343 177.300 -0.000 0.000 1.205 359 P CA 0.240 63.340 63.100 -0.000 0.000 0.765 359 P CB 0.404 32.103 31.700 -0.000 0.000 0.828 360 G N 0.000 108.800 108.800 -0.000 0.000 5.446 360 G HA2 0.000 nan 3.960 nan 0.000 0.244 360 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 360 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 360 G HN 0.000 8.290 8.290 -0.000 0.000 0.925