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_D 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 -0.398 120.010 120.400 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 1.757 58.056 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 -0.499 119.917 120.400 0.027 0.000 2.561 321 K HA 0.273 4.607 4.320 0.022 0.000 0.254 321 K C -2.919 173.699 176.600 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 -0.157 8.109 8.250 0.028 0.000 0.435 322 P HA -0.084 4.347 4.420 0.018 0.000 0.202 322 P C -0.554 176.764 177.300 0.029 0.000 1.189 322 P CA 0.534 63.647 63.100 0.022 0.000 0.921 322 P CB 0.516 32.227 31.700 0.017 0.000 0.756 323 L N 0.531 121.772 121.223 0.030 0.000 2.315 323 L HA -0.029 4.334 4.340 0.039 0.000 0.283 323 L C -0.637 176.268 176.870 0.057 0.000 1.089 323 L CA -0.541 54.322 54.840 0.038 0.000 0.833 323 L CB -0.319 41.758 42.059 0.029 0.000 1.170 323 L HN -0.374 7.870 8.230 0.025 0.000 0.442 324 D N 4.158 124.615 120.400 0.095 0.000 2.345 324 D HA 0.109 4.820 4.640 0.118 0.000 0.247 324 D C 0.312 176.685 176.300 0.122 0.000 1.108 324 D CA 0.137 54.235 54.000 0.164 0.000 0.894 324 D CB 0.893 41.896 40.800 0.338 0.000 1.203 324 D HN 0.006 8.429 8.370 0.089 0.000 0.430 325 G N 0.352 109.146 108.800 -0.010 0.000 2.683 325 G HA2 -0.143 3.804 3.960 -0.022 0.000 0.260 325 G HA3 -0.143 3.734 3.960 -0.138 0.000 0.260 325 G C -0.197 174.595 174.900 -0.180 0.000 1.238 325 G CA -0.432 44.613 45.100 -0.093 0.000 0.934 325 G HN -0.115 8.153 8.290 -0.036 0.000 0.534 326 E N -1.123 118.988 120.200 -0.149 0.000 2.563 326 E HA -0.247 4.041 4.350 -0.104 0.000 0.260 326 E C -1.049 175.228 176.600 -0.538 0.000 1.391 326 E CA 1.085 57.342 56.400 -0.240 0.000 1.079 326 E CB 0.552 30.118 29.700 -0.223 0.000 0.984 326 E HN 0.120 8.446 8.360 -0.057 0.000 0.563 327 Y N -1.378 118.551 120.300 -0.619 0.000 2.359 327 Y HA 0.214 4.654 4.550 -0.184 0.000 0.336 327 Y C -0.838 174.739 175.900 -0.538 0.000 1.098 327 Y CA -0.356 57.512 58.100 -0.387 0.000 1.272 327 Y CB 0.397 38.727 38.460 -0.217 0.000 1.112 327 Y HN 0.243 8.063 8.280 -0.767 0.000 0.481 328 F N 3.435 123.428 119.950 0.071 0.000 2.476 328 F HA 0.519 5.084 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 0.052 0.000 1.131 328 F CB 1.009 40.017 39.000 0.012 0.000 1.653 328 F HN -0.020 8.337 8.300 0.095 0.000 0.518 329 T N -0.873 113.843 114.554 0.269 0.000 2.792 329 T HA 0.195 4.630 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 -0.452 61.736 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 0.326 0.000 0.504 330 L N 0.793 122.049 121.223 0.055 0.000 2.526 330 L HA 0.299 4.635 4.340 -0.008 0.000 0.263 330 L C -1.238 175.628 176.870 -0.006 0.000 0.943 330 L CA 0.558 55.397 54.840 -0.002 0.000 0.859 330 L CB 3.204 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 5.181 124.965 119.800 -0.027 0.000 2.314 331 Q HA 0.142 4.472 4.340 -0.015 0.000 0.257 331 Q C -0.703 175.270 176.000 -0.046 0.000 0.975 331 Q CA -0.131 55.655 55.803 -0.027 0.000 0.933 331 Q CB 0.106 28.827 28.738 -0.028 0.000 1.195 331 Q HN 0.200 8.450 8.270 -0.034 0.000 0.426 332 I N 7.160 127.725 120.570 -0.007 0.000 2.307 332 I HA 0.026 4.152 4.170 -0.072 0.000 0.287 332 I C -0.684 175.457 176.117 0.040 0.000 1.054 332 I CA -0.771 60.545 61.300 0.026 0.000 1.218 332 I CB 0.351 38.505 38.000 0.256 0.000 1.398 332 I HN 0.191 8.407 8.210 0.010 0.000 0.475 333 R N 7.935 128.450 120.500 0.025 0.000 2.491 333 R HA 0.058 4.397 4.340 -0.003 0.000 0.283 333 R C 0.501 176.843 176.300 0.070 0.000 1.072 333 R CA -0.080 56.035 56.100 0.026 0.000 1.048 333 R CB 0.522 30.834 30.300 0.019 0.000 0.983 333 R HN 0.155 8.428 8.270 0.005 0.000 0.450 334 G N 2.245 111.075 108.800 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 3.833 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 -0.927 44.220 45.100 0.078 0.000 0.797 334 G HN -0.024 8.275 8.290 0.015 0.000 0.567 335 R N 1.740 122.297 120.500 0.094 0.000 2.093 335 R HA -0.236 4.196 4.340 0.153 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 30.541 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 -1.555 118.729 120.200 0.140 0.000 2.012 336 E HA -0.348 4.063 4.350 0.101 0.000 0.197 336 E C 2.491 179.171 176.600 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 8.683 8.360 0.107 0.000 0.451 337 R N -2.158 118.436 120.500 0.156 0.000 2.159 337 R HA -0.259 4.122 4.340 0.068 0.000 0.237 337 R C 1.972 178.454 176.300 0.302 0.000 1.131 337 R CA 2.836 59.043 56.100 0.179 0.000 0.982 337 R CB -0.484 29.964 30.300 0.246 0.000 0.868 337 R HN 0.114 8.473 8.270 0.147 0.000 0.453 338 F N 1.207 121.265 119.950 0.180 0.000 2.025 338 F HA -0.439 4.247 4.527 0.266 0.000 0.297 338 F C 1.035 176.931 175.800 0.160 0.000 1.132 338 F CA 3.009 61.122 58.000 0.189 0.000 1.191 338 F CB -0.110 38.950 39.000 0.101 0.000 0.963 338 F HN -0.668 7.749 8.300 0.396 0.121 0.481 339 E N -2.318 117.871 120.200 -0.017 0.000 2.171 339 E HA -0.554 3.601 4.350 -0.325 0.000 0.197 339 E C 2.554 179.057 176.600 -0.161 0.000 0.997 339 E CA 2.826 59.133 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 -0.525 7.983 8.360 0.248 0.000 0.467 340 M N 0.320 119.854 119.600 -0.109 0.000 2.067 340 M HA -0.363 4.019 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 4.029 59.213 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 -2.051 117.811 119.950 -0.145 0.000 2.102 341 F HA -0.440 4.035 4.527 -0.086 0.000 0.298 341 F C 1.927 177.609 175.800 -0.197 0.000 1.105 341 F CA 4.387 62.304 58.000 -0.138 0.000 1.239 341 F CB -0.489 38.450 39.000 -0.103 0.000 0.991 341 F HN -0.385 7.920 8.300 0.009 0.000 0.474 342 R N -1.169 119.229 120.500 -0.170 0.000 2.119 342 R HA -0.551 3.692 4.340 -0.162 0.000 0.246 342 R C 1.589 177.820 176.300 -0.115 0.000 1.146 342 R CA 3.847 59.811 56.100 -0.226 0.000 0.962 342 R CB -0.340 29.698 30.300 -0.437 0.000 0.863 342 R HN -0.091 7.989 8.270 -0.316 0.000 0.442 343 E N -0.952 119.178 120.200 -0.118 0.000 2.058 343 E HA -0.333 3.977 4.350 -0.068 0.000 0.194 343 E C 2.328 178.893 176.600 -0.057 0.000 0.997 343 E CA 3.347 59.698 56.400 -0.081 0.000 0.801 343 E CB -0.411 29.235 29.700 -0.090 0.000 0.746 343 E HN -0.587 7.589 8.360 -0.150 0.094 0.450 344 L N -1.639 119.550 121.223 -0.058 0.000 2.131 344 L HA -0.389 3.929 4.340 -0.037 0.000 0.210 344 L C 1.990 178.859 176.870 -0.002 0.000 1.092 344 L CA 2.643 57.465 54.840 -0.030 0.000 0.759 344 L CB -0.664 41.380 42.059 -0.026 0.000 0.903 344 L HN -0.759 7.421 8.230 -0.083 0.000 0.435 345 N N -0.593 118.111 118.700 0.007 0.000 2.025 345 N HA -0.440 4.316 4.740 0.027 0.000 0.194 345 N C 1.829 177.342 175.510 0.004 0.000 1.044 345 N CA 3.809 56.868 53.050 0.015 0.000 0.851 345 N CB -0.274 38.220 38.487 0.013 0.000 1.036 345 N HN -0.179 8.082 8.380 0.000 0.119 0.422 346 E N 0.192 120.389 120.200 -0.006 0.000 2.204 346 E HA -0.316 4.036 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 2.685 59.083 56.400 -0.003 0.000 0.821 346 E CB -0.022 29.673 29.700 -0.008 0.000 0.750 346 E HN -0.591 7.760 8.360 -0.016 0.000 0.477 347 A N 0.534 123.348 122.820 -0.010 0.000 1.851 347 A HA -0.260 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 -0.840 18.149 19.000 -0.017 0.000 0.831 347 A HN -0.440 7.579 8.150 -0.014 0.122 0.444 348 L N -2.861 118.360 121.223 -0.002 0.000 2.083 348 L HA -0.364 3.975 4.340 -0.002 0.000 0.209 348 L C 2.587 179.457 176.870 -0.000 0.000 1.083 348 L CA 2.845 57.684 54.840 -0.001 0.000 0.752 348 L CB -1.400 40.661 42.059 0.002 0.000 0.899 348 L HN -0.341 7.889 8.230 -0.001 0.000 0.433 349 E N -0.639 119.562 120.200 0.002 0.000 2.118 349 E HA -0.321 4.217 4.350 0.002 -0.187 0.195 349 E C 2.949 179.551 176.600 0.004 0.000 0.992 349 E CA 3.012 59.415 56.400 0.004 0.000 0.804 349 E CB -0.196 29.510 29.700 0.010 0.000 0.741 349 E HN -0.487 7.866 8.360 0.003 0.009 0.458 350 L N -0.276 120.948 121.223 0.002 0.000 2.017 350 L HA -0.350 3.993 4.340 0.004 0.000 0.208 350 L C 1.415 178.286 176.870 0.001 0.000 1.073 350 L CA 3.002 57.843 54.840 0.002 0.000 0.745 350 L CB -0.017 42.042 42.059 -0.001 0.000 0.894 350 L HN -0.119 8.012 8.230 0.001 0.100 0.432 351 K N -1.343 119.057 120.400 -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 3.266 59.552 56.287 -0.001 0.000 0.930 351 K CB -0.359 32.139 32.500 -0.002 0.000 0.716 351 K HN -0.854 7.395 8.250 -0.002 0.000 0.444 352 D N -1.578 118.822 120.400 0.000 0.000 2.123 352 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 352 D C 2.442 178.744 176.300 0.004 0.000 0.992 352 D CA 3.292 57.292 54.000 0.001 0.000 0.833 352 D CB -0.417 40.382 40.800 -0.001 0.000 0.954 352 D HN -0.292 7.984 8.370 -0.000 0.094 0.455 353 A N -1.716 121.108 122.820 0.005 0.000 2.067 353 A HA -0.217 4.109 4.320 0.008 0.000 0.219 353 A C 1.534 179.121 177.584 0.005 0.000 1.158 353 A CA 2.338 54.379 52.037 0.007 0.000 0.661 353 A CB -0.677 18.328 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 4.234 4.340 0.003 0.000 0.205 354 Q C 0.370 176.372 176.000 0.002 0.000 0.945 354 Q CA 0.719 56.523 55.803 0.002 0.000 0.924 354 Q CB 0.050 28.788 28.738 0.001 0.000 1.016 354 Q HN -0.419 7.688 8.270 0.003 0.165 0.503 355 A N -2.441 120.380 122.820 0.002 0.000 2.239 355 A HA -0.034 4.287 4.320 0.002 0.000 0.209 355 A C 0.793 178.379 177.584 0.003 0.000 1.171 355 A CA 0.612 52.650 52.037 0.002 0.000 0.768 355 A CB -0.281 18.720 19.000 0.002 0.000 0.790 355 A HN -0.599 7.370 8.150 0.003 0.182 0.478 356 G N -0.918 107.885 108.800 0.004 0.000 2.454 356 G HA2 -0.149 3.814 3.960 0.005 0.000 0.214 356 G HA3 -0.149 3.814 3.960 0.005 0.000 0.214 356 G C -0.339 174.563 174.900 0.004 0.000 1.217 356 G CA 0.448 45.550 45.100 0.005 0.000 0.799 356 G HN -0.539 7.665 8.290 0.004 0.088 0.538 357 K N 1.350 121.751 120.400 0.003 0.000 2.218 357 K HA 0.094 4.415 4.320 0.003 0.000 0.276 357 K C -0.291 176.310 176.600 0.002 0.000 1.022 357 K CA -0.543 55.746 56.287 0.003 0.000 0.946 357 K CB 0.403 32.905 32.500 0.002 0.000 1.000 357 K HN -0.299 7.953 8.250 0.003 0.000 0.468 358 E N 2.885 123.086 120.200 0.002 0.000 2.458 358 E HA -0.184 4.166 4.350 0.001 0.000 0.264 358 E C -1.371 175.229 176.600 0.001 0.000 1.097 358 E CA -0.510 55.890 56.400 0.001 0.000 0.973 358 E CB 0.060 29.761 29.700 0.001 0.000 0.963 358 E HN 0.121 8.482 8.360 0.002 0.000 0.451 359 P HA -0.009 4.411 4.420 -0.000 0.000 0.267 359 P C -0.958 176.342 177.300 -0.000 0.000 1.205 359 P CA 0.240 63.340 63.100 -0.000 0.000 0.765 359 P CB 0.402 32.102 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