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 1olg_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 4.325 4.320 0.008 0.000 0.191 319 K C 0.000 176.606 176.600 0.009 0.000 0.988 319 K CA 0.000 56.291 56.287 0.008 0.000 0.838 319 K CB 0.000 32.504 32.500 0.006 0.000 1.064 320 K N 1.940 122.347 120.400 0.012 0.000 10.883 320 K HA -0.465 3.867 4.320 0.019 0.000 0.526 320 K C -0.423 176.188 176.600 0.019 0.000 0.382 320 K CA 1.953 58.249 56.287 0.016 0.000 1.943 320 K CB -0.593 31.916 32.500 0.015 0.000 0.766 320 K HN 0.533 8.790 8.250 0.012 0.000 1.214 321 K N -4.000 116.409 120.400 0.015 0.000 7.330 321 K HA -0.206 4.120 4.320 0.010 0.000 0.618 321 K C -2.657 173.956 176.600 0.022 0.000 2.584 321 K CA -0.059 56.237 56.287 0.015 0.000 1.988 321 K CB -0.928 31.582 32.500 0.016 0.000 2.207 321 K HN -0.039 8.184 8.250 0.011 0.033 0.233 322 P HA -0.028 4.403 4.420 0.019 0.000 0.253 322 P C -0.040 177.285 177.300 0.042 0.000 1.281 322 P CA -0.162 62.948 63.100 0.017 0.000 0.792 322 P CB 0.386 32.080 31.700 -0.009 0.000 1.193 323 L N 0.249 121.499 121.223 0.044 0.000 2.672 323 L HA 0.005 4.378 4.340 0.055 0.000 0.238 323 L C -0.452 176.464 176.870 0.077 0.000 1.392 323 L CA -0.543 54.329 54.840 0.053 0.000 1.238 323 L CB -1.852 40.227 42.059 0.034 0.000 1.548 323 L HN -0.160 7.973 8.230 0.034 0.118 0.423 324 D N 1.584 122.066 120.400 0.137 0.000 2.447 324 D HA 0.084 4.773 4.640 0.083 0.000 0.265 324 D C 0.328 176.675 176.300 0.079 0.000 1.250 324 D CA -0.199 53.888 54.000 0.145 0.000 1.046 324 D CB 0.899 41.884 40.800 0.309 0.000 1.095 324 D HN -0.581 7.808 8.370 0.163 0.079 0.555 325 G N -1.688 107.070 108.800 -0.069 0.000 2.583 325 G HA2 -0.122 3.811 3.960 -0.046 0.000 0.275 325 G HA3 -0.122 3.742 3.960 -0.160 0.000 0.275 325 G C -0.263 174.489 174.900 -0.247 0.000 1.342 325 G CA -0.407 44.614 45.100 -0.133 0.000 1.030 325 G HN -0.117 8.117 8.290 -0.094 0.000 0.520 326 E N -1.182 118.913 120.200 -0.176 0.000 2.683 326 E HA -0.224 4.073 4.350 -0.088 0.000 0.266 326 E C -1.098 175.178 176.600 -0.540 0.000 1.434 326 E CA 0.998 57.270 56.400 -0.213 0.000 1.137 326 E CB 0.555 30.201 29.700 -0.091 0.000 0.992 326 E HN 0.105 8.419 8.360 -0.076 0.000 0.607 327 Y N -1.707 118.283 120.300 -0.517 0.000 2.287 327 Y HA 0.204 4.677 4.550 -0.128 0.000 0.325 327 Y C -0.866 174.694 175.900 -0.567 0.000 1.139 327 Y CA -0.284 57.609 58.100 -0.346 0.000 1.167 327 Y CB 0.707 39.045 38.460 -0.205 0.000 1.158 327 Y HN 0.209 8.057 8.280 -0.720 0.000 0.434 328 F N 3.684 123.686 119.950 0.087 0.000 2.656 328 F HA 0.550 5.117 4.527 0.066 0.000 0.394 328 F C -0.210 175.626 175.800 0.061 0.000 1.168 328 F CA -1.003 57.032 58.000 0.058 0.000 1.135 328 F CB 1.378 40.387 39.000 0.014 0.000 1.480 328 F HN 0.014 8.443 8.300 0.215 0.000 0.500 329 T N -0.495 114.218 114.554 0.265 0.000 2.792 329 T HA 0.204 4.638 4.350 0.141 0.000 0.303 329 T C -1.741 173.014 174.700 0.092 0.000 1.310 329 T CA -0.398 61.789 62.100 0.145 0.000 1.007 329 T CB 1.750 70.681 68.868 0.106 0.000 1.335 329 T HN 0.044 8.477 8.240 0.322 0.000 0.504 330 L N 0.794 122.050 121.223 0.055 0.000 2.526 330 L HA 0.304 4.641 4.340 -0.005 0.000 0.263 330 L C -1.087 175.784 176.870 0.002 0.000 0.943 330 L CA 0.553 55.392 54.840 -0.001 0.000 0.859 330 L CB 3.135 45.157 42.059 -0.062 0.000 1.313 330 L HN 0.028 8.300 8.230 0.070 0.000 0.406 331 Q N 4.592 124.384 119.800 -0.013 0.000 2.337 331 Q HA 0.144 4.493 4.340 0.014 0.000 0.255 331 Q C -0.397 175.594 176.000 -0.014 0.000 0.997 331 Q CA -0.055 55.746 55.803 -0.003 0.000 0.925 331 Q CB 0.346 29.080 28.738 -0.007 0.000 1.212 331 Q HN 0.199 8.456 8.270 -0.022 0.000 0.436 332 I N 6.947 127.541 120.570 0.039 0.000 2.306 332 I HA 0.060 4.218 4.170 -0.019 0.000 0.288 332 I C -0.346 175.832 176.117 0.101 0.000 1.036 332 I CA -0.652 60.693 61.300 0.074 0.000 1.221 332 I CB 0.143 38.291 38.000 0.247 0.000 1.385 332 I HN 0.288 8.543 8.210 0.075 0.000 0.472 333 R N 6.948 127.490 120.500 0.070 0.000 2.641 333 R HA 0.015 4.374 4.340 0.031 0.000 0.269 333 R C -0.142 176.218 176.300 0.100 0.000 1.074 333 R CA -0.070 56.065 56.100 0.060 0.000 1.133 333 R CB 0.419 30.745 30.300 0.043 0.000 1.029 333 R HN 0.297 8.596 8.270 0.049 0.000 0.488 334 G N 1.311 110.154 108.800 0.072 0.000 3.137 334 G HA2 -0.164 3.832 3.960 0.060 0.000 0.686 334 G HA3 -0.164 3.858 3.960 0.102 0.000 0.686 334 G C -0.281 174.698 174.900 0.131 0.000 0.988 334 G CA -0.694 44.459 45.100 0.089 0.000 0.789 334 G HN 0.089 8.403 8.290 0.040 0.000 0.544 335 R N 2.410 122.969 120.500 0.099 0.000 2.115 335 R HA -0.282 4.152 4.340 0.157 0.000 0.226 335 R C 1.314 177.741 176.300 0.211 0.000 1.100 335 R CA 2.688 58.873 56.100 0.142 0.000 0.980 335 R CB 0.120 30.461 30.300 0.069 0.000 0.875 335 R HN 0.481 8.789 8.270 0.064 0.000 0.445 336 E N -0.553 119.729 120.200 0.137 0.000 2.023 336 E HA -0.339 4.068 4.350 0.096 0.000 0.196 336 E C 2.348 179.018 176.600 0.117 0.000 1.003 336 E CA 3.960 60.423 56.400 0.106 0.000 0.809 336 E CB -0.352 29.387 29.700 0.065 0.000 0.755 336 E HN 0.246 8.669 8.360 0.106 0.000 0.449 337 R N -2.770 117.813 120.500 0.138 0.000 2.120 337 R HA -0.237 4.114 4.340 0.018 0.000 0.234 337 R C 2.175 178.630 176.300 0.259 0.000 1.123 337 R CA 2.333 58.518 56.100 0.143 0.000 0.975 337 R CB -0.761 29.672 30.300 0.222 0.000 0.866 337 R HN 0.109 8.461 8.270 0.137 0.000 0.446 338 F N 1.586 121.641 119.950 0.175 0.000 2.046 338 F HA -0.420 4.281 4.527 0.291 0.000 0.297 338 F C 1.139 177.030 175.800 0.152 0.000 1.123 338 F CA 3.395 61.512 58.000 0.194 0.000 1.199 338 F CB -0.182 38.883 39.000 0.109 0.000 0.972 338 F HN -0.521 7.904 8.300 0.392 0.110 0.474 339 E N -1.841 118.357 120.200 -0.003 0.000 2.171 339 E HA -0.554 3.613 4.350 -0.305 0.000 0.197 339 E C 2.505 178.993 176.600 -0.186 0.000 0.997 339 E CA 2.905 59.217 56.400 -0.146 0.000 0.810 339 E CB -0.457 29.259 29.700 0.026 0.000 0.738 339 E HN -0.466 8.063 8.360 0.282 0.000 0.467 340 M N 0.315 119.824 119.600 -0.151 0.000 2.067 340 M HA -0.365 4.002 4.480 -0.188 0.000 0.260 340 M C 1.807 177.931 176.300 -0.294 0.000 1.069 340 M CA 3.998 59.154 55.300 -0.240 0.000 1.117 340 M CB 0.172 32.574 32.600 -0.330 0.000 1.334 340 M HN -0.892 7.239 8.290 -0.079 0.111 0.407 341 F N -2.022 117.828 119.950 -0.168 0.000 2.102 341 F HA -0.418 4.047 4.527 -0.103 0.000 0.298 341 F C 1.872 177.541 175.800 -0.219 0.000 1.105 341 F CA 4.216 62.120 58.000 -0.161 0.000 1.239 341 F CB -0.592 38.327 39.000 -0.135 0.000 0.991 341 F HN -0.412 7.807 8.300 -0.136 0.000 0.474 342 R N -1.018 119.361 120.500 -0.202 0.000 2.119 342 R HA -0.550 3.682 4.340 -0.179 0.000 0.246 342 R C 1.630 177.858 176.300 -0.120 0.000 1.146 342 R CA 3.818 59.770 56.100 -0.246 0.000 0.962 342 R CB -0.370 29.650 30.300 -0.466 0.000 0.863 342 R HN -0.044 8.006 8.270 -0.367 0.000 0.442 343 E N -1.072 119.055 120.200 -0.121 0.000 2.058 343 E HA -0.298 4.013 4.350 -0.064 0.000 0.194 343 E C 2.574 179.143 176.600 -0.052 0.000 0.997 343 E CA 3.292 59.645 56.400 -0.079 0.000 0.801 343 E CB -0.488 29.159 29.700 -0.088 0.000 0.746 343 E HN -0.571 7.687 8.360 -0.160 0.006 0.450 344 L N -1.675 119.519 121.223 -0.048 0.000 2.083 344 L HA -0.412 3.912 4.340 -0.026 0.000 0.209 344 L C 2.037 178.909 176.870 0.003 0.000 1.083 344 L CA 2.729 57.558 54.840 -0.017 0.000 0.752 344 L CB -0.653 41.409 42.059 0.004 0.000 0.899 344 L HN -0.781 7.334 8.230 -0.069 0.074 0.433 345 N N -0.836 117.870 118.700 0.010 0.000 2.043 345 N HA -0.434 4.320 4.740 0.024 0.000 0.193 345 N C 1.858 177.372 175.510 0.005 0.000 1.037 345 N CA 3.648 56.706 53.050 0.014 0.000 0.851 345 N CB -0.315 38.179 38.487 0.012 0.000 1.027 345 N HN -0.226 8.057 8.380 0.006 0.100 0.422 346 E N 0.132 120.330 120.200 -0.004 0.000 2.153 346 E HA -0.327 4.027 4.350 0.006 0.000 0.194 346 E C 1.885 178.483 176.600 -0.003 0.000 0.988 346 E CA 2.869 59.268 56.400 -0.001 0.000 0.811 346 E CB -0.102 29.594 29.700 -0.006 0.000 0.746 346 E HN -0.507 7.844 8.360 -0.014 0.000 0.466 347 A N 0.434 123.250 122.820 -0.007 0.000 1.845 347 A HA -0.252 4.063 4.320 -0.009 0.000 0.215 347 A C 2.275 179.856 177.584 -0.004 0.000 1.195 347 A CA 3.250 55.282 52.037 -0.008 0.000 0.616 347 A CB -0.785 18.208 19.000 -0.013 0.000 0.832 347 A HN -0.464 7.557 8.150 -0.011 0.122 0.443 348 L N -2.669 118.554 121.223 -0.001 0.000 2.046 348 L HA -0.363 3.976 4.340 -0.002 0.000 0.208 348 L C 2.608 179.478 176.870 -0.000 0.000 1.077 348 L CA 2.824 57.664 54.840 -0.001 0.000 0.747 348 L CB -1.432 40.628 42.059 0.002 0.000 0.896 348 L HN -0.353 7.878 8.230 0.000 0.000 0.432 349 E N -1.369 118.833 120.200 0.003 0.000 2.160 349 E HA -0.398 3.954 4.350 0.002 0.000 0.195 349 E C 2.805 179.408 176.600 0.004 0.000 0.991 349 E CA 3.205 59.608 56.400 0.005 0.000 0.810 349 E CB -0.285 29.422 29.700 0.011 0.000 0.742 349 E HN -0.423 7.940 8.360 0.004 0.000 0.466 350 L N -0.900 120.325 121.223 0.003 0.000 2.046 350 L HA -0.323 4.020 4.340 0.005 0.000 0.208 350 L C 1.372 178.242 176.870 0.001 0.000 1.077 350 L CA 3.377 58.218 54.840 0.002 0.000 0.747 350 L CB -0.013 42.047 42.059 0.000 0.000 0.896 350 L HN -0.110 8.004 8.230 0.002 0.117 0.432 351 K N -1.389 119.010 120.400 -0.000 0.000 2.063 351 K HA -0.439 3.880 4.320 -0.001 0.000 0.208 351 K C 2.123 178.722 176.600 -0.000 0.000 1.048 351 K CA 3.326 59.613 56.287 -0.001 0.000 0.928 351 K CB -0.499 31.999 32.500 -0.003 0.000 0.713 351 K HN -0.637 7.535 8.250 -0.001 0.078 0.442 352 D N -1.024 119.376 120.400 -0.000 0.000 2.123 352 D HA -0.311 4.328 4.640 -0.001 0.000 0.196 352 D C 2.118 178.420 176.300 0.003 0.000 0.992 352 D CA 3.619 57.619 54.000 -0.000 0.000 0.833 352 D CB -0.526 40.273 40.800 -0.002 0.000 0.954 352 D HN -0.524 7.764 8.370 -0.001 0.082 0.455 353 A N -2.293 120.529 122.820 0.004 0.000 2.015 353 A HA -0.096 4.228 4.320 0.007 0.000 0.219 353 A C 1.579 179.166 177.584 0.004 0.000 1.163 353 A CA 2.552 54.593 52.037 0.006 0.000 0.646 353 A CB -0.483 18.521 19.000 0.007 0.000 0.806 353 A HN -0.533 7.527 8.150 0.004 0.093 0.448 354 Q N -2.872 116.930 119.800 0.003 0.000 2.432 354 Q HA -0.098 4.243 4.340 0.002 0.000 0.205 354 Q C 1.629 177.630 176.000 0.002 0.000 0.945 354 Q CA 1.309 57.113 55.803 0.002 0.000 0.924 354 Q CB 0.337 29.076 28.738 0.001 0.000 1.016 354 Q HN -0.237 7.890 8.270 0.002 0.145 0.503 355 A N 0.335 123.156 122.820 0.002 0.000 1.872 355 A HA -0.086 4.234 4.320 0.001 0.000 0.214 355 A C 1.041 178.627 177.584 0.002 0.000 1.187 355 A CA 1.726 53.764 52.037 0.001 0.000 0.614 355 A CB -0.318 18.682 19.000 0.000 0.000 0.826 355 A HN -0.537 7.430 8.150 0.002 0.184 0.442 356 G N -2.535 106.267 108.800 0.003 0.000 3.124 356 G HA2 -0.033 3.929 3.960 0.004 0.000 0.212 356 G HA3 -0.033 3.930 3.960 0.005 0.000 0.212 356 G C -0.738 174.165 174.900 0.004 0.000 1.181 356 G CA -0.580 44.523 45.100 0.004 0.000 0.803 356 G HN -0.479 7.814 8.290 0.004 0.000 0.529 357 K N 0.953 121.355 120.400 0.003 0.000 2.310 357 K HA -0.060 4.262 4.320 0.004 0.000 0.290 357 K C -0.343 176.259 176.600 0.003 0.000 1.077 357 K CA -0.327 55.962 56.287 0.003 0.000 0.922 357 K CB 0.395 32.897 32.500 0.003 0.000 1.057 357 K HN -0.835 7.203 8.250 0.003 0.213 0.479 358 E N 7.133 127.335 120.200 0.003 0.000 2.608 358 E HA -0.162 4.190 4.350 0.002 0.000 0.259 358 E C -1.097 175.504 176.600 0.002 0.000 0.951 358 E CA -1.006 55.396 56.400 0.002 0.000 0.945 358 E CB 0.310 30.012 29.700 0.003 0.000 0.916 358 E HN 0.107 8.469 8.360 0.003 0.000 0.477 359 P HA -0.046 4.375 4.420 0.001 0.000 0.272 359 P C -0.891 176.409 177.300 0.001 0.000 1.254 359 P CA -0.378 62.723 63.100 0.001 0.000 0.795 359 P CB 0.755 32.455 31.700 0.001 0.000 1.022 360 G N 0.000 108.801 108.800 0.001 0.000 5.446 360 G HA2 0.000 nan 3.960 nan 0.000 0.244 360 G HA3 0.000 3.961 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 8.290 8.290 0.001 0.000 0.925