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_A 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 4.326 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 -0.404 120.005 120.400 0.015 0.000 8.153 320 K HA -0.447 3.884 4.320 0.019 0.000 0.389 320 K C -0.463 176.150 176.600 0.022 0.000 0.556 320 K CA 1.758 58.057 56.287 0.020 0.000 1.356 320 K CB -0.761 31.753 32.500 0.023 0.000 0.798 320 K HN 0.433 8.691 8.250 0.013 0.000 1.027 321 K N -0.497 119.919 120.400 0.027 0.000 2.561 321 K HA 0.273 4.607 4.320 0.023 0.000 0.254 321 K C -2.917 173.701 176.600 0.030 0.000 0.942 321 K CA -1.283 55.022 56.287 0.029 0.000 0.818 321 K CB 1.925 34.447 32.500 0.037 0.000 1.306 321 K HN -0.157 8.110 8.250 0.028 0.000 0.435 322 P HA -0.084 4.347 4.420 0.019 0.000 0.202 322 P C -0.551 176.767 177.300 0.030 0.000 1.189 322 P CA 0.532 63.645 63.100 0.022 0.000 0.921 322 P CB 0.516 32.226 31.700 0.017 0.000 0.756 323 L N 0.538 121.779 121.223 0.030 0.000 2.325 323 L HA -0.029 4.334 4.340 0.039 0.000 0.284 323 L C -0.633 176.272 176.870 0.058 0.000 1.089 323 L CA -0.543 54.320 54.840 0.039 0.000 0.836 323 L CB -0.322 41.755 42.059 0.030 0.000 1.184 323 L HN -0.374 7.871 8.230 0.025 0.000 0.444 324 D N 4.161 124.618 120.400 0.096 0.000 2.345 324 D HA 0.109 4.820 4.640 0.119 0.000 0.247 324 D C 0.304 176.677 176.300 0.123 0.000 1.108 324 D CA 0.142 54.241 54.000 0.164 0.000 0.894 324 D CB 0.894 41.897 40.800 0.339 0.000 1.203 324 D HN 0.006 8.429 8.370 0.090 0.000 0.430 325 G N 0.320 109.115 108.800 -0.008 0.000 2.683 325 G HA2 -0.139 3.809 3.960 -0.020 0.000 0.260 325 G HA3 -0.139 3.740 3.960 -0.136 0.000 0.260 325 G C -0.203 174.591 174.900 -0.176 0.000 1.238 325 G CA -0.436 44.609 45.100 -0.090 0.000 0.934 325 G HN -0.115 8.153 8.290 -0.036 0.000 0.534 326 E N -1.129 118.985 120.200 -0.144 0.000 2.563 326 E HA -0.247 4.043 4.350 -0.099 0.000 0.260 326 E C -1.054 175.227 176.600 -0.531 0.000 1.391 326 E CA 1.084 57.344 56.400 -0.233 0.000 1.079 326 E CB 0.551 30.124 29.700 -0.211 0.000 0.984 326 E HN 0.120 8.448 8.360 -0.053 0.000 0.563 327 Y N -1.380 118.550 120.300 -0.616 0.000 2.359 327 Y HA 0.214 4.655 4.550 -0.182 0.000 0.336 327 Y C -0.839 174.737 175.900 -0.540 0.000 1.098 327 Y CA -0.353 57.515 58.100 -0.386 0.000 1.272 327 Y CB 0.402 38.733 38.460 -0.216 0.000 1.112 327 Y HN 0.243 8.066 8.280 -0.763 0.000 0.481 328 F N 3.448 123.440 119.950 0.071 0.000 2.476 328 F HA 0.520 5.085 4.527 0.064 0.000 0.358 328 F C -0.007 175.827 175.800 0.056 0.000 1.091 328 F CA -0.883 57.149 58.000 0.053 0.000 1.131 328 F CB 1.015 40.022 39.000 0.013 0.000 1.653 328 F HN -0.016 8.345 8.300 0.103 0.000 0.518 329 T N -0.867 113.849 114.554 0.269 0.000 2.792 329 T HA 0.196 4.630 4.350 0.140 0.000 0.303 329 T C -1.721 173.035 174.700 0.093 0.000 1.310 329 T CA -0.452 61.736 62.100 0.146 0.000 1.007 329 T CB 1.729 70.663 68.868 0.109 0.000 1.335 329 T HN 0.032 8.469 8.240 0.327 0.000 0.504 330 L N 0.796 122.052 121.223 0.055 0.000 2.526 330 L HA 0.299 4.635 4.340 -0.007 0.000 0.263 330 L C -1.240 175.626 176.870 -0.007 0.000 0.943 330 L CA 0.559 55.398 54.840 -0.002 0.000 0.859 330 L CB 3.203 45.230 42.059 -0.054 0.000 1.313 330 L HN -0.008 8.264 8.230 0.070 0.000 0.406 331 Q N 5.190 124.973 119.800 -0.028 0.000 2.314 331 Q HA 0.140 4.470 4.340 -0.016 0.000 0.257 331 Q C -0.699 175.273 176.000 -0.047 0.000 0.975 331 Q CA -0.131 55.655 55.803 -0.028 0.000 0.933 331 Q CB 0.105 28.826 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 7.164 127.728 120.570 -0.010 0.000 2.307 332 I HA 0.024 4.149 4.170 -0.077 0.000 0.287 332 I C -0.683 175.457 176.117 0.038 0.000 1.054 332 I CA -0.770 60.543 61.300 0.022 0.000 1.218 332 I CB 0.339 38.491 38.000 0.252 0.000 1.398 332 I HN 0.192 8.407 8.210 0.008 0.000 0.475 333 R N 7.933 128.447 120.500 0.023 0.000 2.491 333 R HA 0.058 4.396 4.340 -0.004 0.000 0.283 333 R C 0.503 176.845 176.300 0.070 0.000 1.072 333 R CA -0.080 56.035 56.100 0.025 0.000 1.048 333 R CB 0.524 30.835 30.300 0.018 0.000 0.983 333 R HN 0.153 8.425 8.270 0.003 0.000 0.450 334 G N 2.238 111.068 108.800 0.050 0.000 3.039 334 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 -0.557 174.415 174.900 0.119 0.000 1.066 334 G CA -0.928 44.219 45.100 0.078 0.000 0.774 334 G HN -0.024 8.275 8.290 0.014 0.000 0.591 335 R N 1.712 122.269 120.500 0.095 0.000 2.093 335 R HA -0.234 4.199 4.340 0.155 0.000 0.224 335 R C 1.275 177.702 176.300 0.212 0.000 1.101 335 R CA 2.525 58.710 56.100 0.142 0.000 0.979 335 R CB 0.198 30.543 30.300 0.075 0.000 0.877 335 R HN 0.456 8.764 8.270 0.064 0.000 0.441 336 E N -1.547 118.737 120.200 0.140 0.000 2.012 336 E HA -0.347 4.064 4.350 0.102 0.000 0.197 336 E C 2.493 179.173 176.600 0.134 0.000 1.007 336 E CA 4.017 60.485 56.400 0.113 0.000 0.816 336 E CB -0.393 29.350 29.700 0.073 0.000 0.762 336 E HN 0.258 8.682 8.360 0.108 0.000 0.451 337 R N -2.156 118.438 120.500 0.157 0.000 2.159 337 R HA -0.259 4.123 4.340 0.070 0.000 0.237 337 R C 1.972 178.455 176.300 0.305 0.000 1.131 337 R CA 2.840 59.049 56.100 0.182 0.000 0.982 337 R CB -0.484 29.965 30.300 0.248 0.000 0.868 337 R HN 0.115 8.473 8.270 0.148 0.000 0.453 338 F N 1.204 121.262 119.950 0.181 0.000 2.025 338 F HA -0.439 4.248 4.527 0.266 0.000 0.297 338 F C 1.039 176.936 175.800 0.162 0.000 1.132 338 F CA 3.004 61.118 58.000 0.190 0.000 1.191 338 F CB -0.112 38.949 39.000 0.101 0.000 0.963 338 F HN -0.670 7.747 8.300 0.398 0.121 0.481 339 E N -2.318 117.872 120.200 -0.018 0.000 2.171 339 E HA -0.554 3.601 4.350 -0.326 0.000 0.197 339 E C 2.553 179.057 176.600 -0.161 0.000 0.997 339 E CA 2.828 59.135 56.400 -0.156 0.000 0.810 339 E CB -0.543 29.159 29.700 0.003 0.000 0.738 339 E HN -0.525 7.984 8.360 0.247 0.000 0.467 340 M N 0.321 119.857 119.600 -0.108 0.000 2.067 340 M HA -0.363 4.020 4.480 -0.161 0.000 0.260 340 M C 1.813 177.962 176.300 -0.252 0.000 1.069 340 M CA 4.028 59.213 55.300 -0.192 0.000 1.117 340 M CB 0.203 32.649 32.600 -0.257 0.000 1.334 340 M HN -0.895 7.245 8.290 -0.030 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 1.925 177.607 175.800 -0.197 0.000 1.105 341 F CA 4.392 62.310 58.000 -0.138 0.000 1.239 341 F CB -0.488 38.450 39.000 -0.104 0.000 0.991 341 F HN -0.383 7.924 8.300 0.013 0.000 0.474 342 R N -1.170 119.228 120.500 -0.169 0.000 2.119 342 R HA -0.551 3.692 4.340 -0.162 0.000 0.246 342 R C 1.590 177.821 176.300 -0.115 0.000 1.146 342 R CA 3.846 59.811 56.100 -0.225 0.000 0.962 342 R CB -0.340 29.698 30.300 -0.437 0.000 0.863 342 R HN -0.088 7.992 8.270 -0.316 0.000 0.442 343 E N -0.959 119.171 120.200 -0.117 0.000 2.058 343 E HA -0.333 3.977 4.350 -0.068 0.000 0.194 343 E C 2.327 178.893 176.600 -0.057 0.000 0.997 343 E CA 3.342 59.694 56.400 -0.081 0.000 0.801 343 E CB -0.410 29.236 29.700 -0.090 0.000 0.746 343 E HN -0.586 7.591 8.360 -0.150 0.094 0.450 344 L N -1.632 119.556 121.223 -0.059 0.000 2.131 344 L HA -0.390 3.927 4.340 -0.037 0.000 0.210 344 L C 1.987 178.856 176.870 -0.002 0.000 1.092 344 L CA 2.644 57.466 54.840 -0.031 0.000 0.759 344 L CB -0.662 41.381 42.059 -0.027 0.000 0.903 344 L HN -0.758 7.422 8.230 -0.083 0.000 0.435 345 N N -0.598 118.107 118.700 0.007 0.000 2.025 345 N HA -0.440 4.316 4.740 0.027 0.000 0.194 345 N C 1.827 177.339 175.510 0.004 0.000 1.044 345 N CA 3.808 56.867 53.050 0.015 0.000 0.851 345 N CB -0.275 38.220 38.487 0.013 0.000 1.036 345 N HN -0.180 8.081 8.380 0.000 0.119 0.422 346 E N 0.194 120.390 120.200 -0.006 0.000 2.204 346 E HA -0.317 4.036 4.350 0.004 0.000 0.195 346 E C 1.858 178.455 176.600 -0.005 0.000 0.990 346 E CA 2.683 59.081 56.400 -0.003 0.000 0.821 346 E CB -0.023 29.672 29.700 -0.009 0.000 0.750 346 E HN -0.590 7.761 8.360 -0.016 0.000 0.477 347 A N 0.537 123.351 122.820 -0.010 0.000 1.851 347 A HA -0.260 4.053 4.320 -0.012 0.000 0.216 347 A C 2.279 179.860 177.584 -0.006 0.000 1.195 347 A CA 3.302 55.332 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 -0.439 7.580 8.150 -0.014 0.122 0.444 348 L N -2.843 118.379 121.223 -0.003 0.000 2.083 348 L HA -0.365 3.973 4.340 -0.003 0.000 0.209 348 L C 2.586 179.455 176.870 -0.001 0.000 1.083 348 L CA 2.846 57.686 54.840 -0.001 0.000 0.752 348 L CB -1.402 40.658 42.059 0.002 0.000 0.899 348 L HN -0.341 7.888 8.230 -0.002 0.000 0.433 349 E N -0.647 119.554 120.200 0.002 0.000 2.118 349 E HA -0.322 4.215 4.350 0.002 -0.186 0.195 349 E C 2.950 179.553 176.600 0.004 0.000 0.992 349 E CA 3.015 59.417 56.400 0.004 0.000 0.804 349 E CB -0.198 29.508 29.700 0.010 0.000 0.741 349 E HN -0.482 7.871 8.360 0.003 0.009 0.458 350 L N -0.285 120.939 121.223 0.002 0.000 2.017 350 L HA -0.349 3.993 4.340 0.004 0.000 0.208 350 L C 1.417 178.287 176.870 0.001 0.000 1.073 350 L CA 2.997 57.838 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 -1.336 119.063 120.400 -0.001 0.000 2.103 351 K HA -0.451 3.869 4.320 -0.001 0.000 0.207 351 K C 2.179 178.780 176.600 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 -0.003 0.000 0.716 351 K HN -0.853 7.396 8.250 -0.002 0.000 0.444 352 D N -1.584 118.816 120.400 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 0.004 0.000 0.992 352 D CA 3.292 57.293 54.000 0.001 0.000 0.833 352 D CB -0.416 40.384 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 -1.720 121.103 122.820 0.005 0.000 2.067 353 A HA -0.216 4.109 4.320 0.008 0.000 0.219 353 A C 1.530 179.117 177.584 0.005 0.000 1.158 353 A CA 2.334 54.376 52.037 0.007 0.000 0.661 353 A CB -0.675 18.330 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 -2.755 117.046 119.800 0.003 0.000 2.432 354 Q HA -0.107 4.235 4.340 0.003 0.000 0.205 354 Q C 0.366 176.367 176.000 0.002 0.000 0.945 354 Q CA 0.705 56.510 55.803 0.002 0.000 0.924 354 Q CB 0.052 28.791 28.738 0.001 0.000 1.016 354 Q HN -0.418 7.689 8.270 0.003 0.165 0.503 355 A N -2.437 120.385 122.820 0.002 0.000 2.239 355 A HA -0.033 4.288 4.320 0.002 0.000 0.209 355 A C 0.792 178.378 177.584 0.003 0.000 1.171 355 A CA 0.606 52.645 52.037 0.002 0.000 0.768 355 A CB -0.280 18.721 19.000 0.002 0.000 0.790 355 A HN -0.602 7.367 8.150 0.003 0.183 0.478 356 G N -0.911 107.891 108.800 0.004 0.000 2.454 356 G HA2 -0.151 3.812 3.960 0.005 0.000 0.214 356 G HA3 -0.151 3.813 3.960 0.005 0.000 0.214 356 G C -0.338 174.564 174.900 0.004 0.000 1.217 356 G CA 0.453 45.556 45.100 0.005 0.000 0.799 356 G HN -0.538 7.666 8.290 0.004 0.088 0.538 357 K N 1.357 121.759 120.400 0.003 0.000 2.218 357 K HA 0.093 4.415 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 32.903 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 2.894 123.095 120.200 0.002 0.000 2.458 358 E HA -0.185 4.165 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 -0.505 55.895 56.400 0.001 0.000 0.973 358 E CB 0.058 29.759 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 -0.010 4.410 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 0.241 63.341 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