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 3bbz_1_B DATA FIRST_RESID 344 DATA SEQUENCE GQKVMITKMI TDSVANPQMK QAFEQRLAKA STEDALNDIK RDIIRSAI 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 344 G HA2 0.000 nan 3.960 nan 0.000 0.244 344 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 344 G C 0.000 174.895 174.900 -0.008 0.000 0.946 344 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 345 Q N 0.860 120.655 119.800 -0.008 0.000 2.119 345 Q HA 0.053 4.392 4.340 -0.000 0.000 0.201 345 Q C 2.405 178.398 176.000 -0.012 0.000 0.972 345 Q CA 0.963 56.759 55.803 -0.011 0.000 0.847 345 Q CB 0.001 28.733 28.738 -0.010 0.000 0.903 345 Q HN 0.460 nan 8.270 nan 0.000 0.433 346 K N -0.316 120.080 120.400 -0.007 0.000 2.097 346 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 346 K C 2.098 178.693 176.600 -0.008 0.000 1.049 346 K CA 1.066 57.349 56.287 -0.006 0.000 0.933 346 K CB -0.261 32.239 32.500 -0.000 0.000 0.717 346 K HN 0.089 nan 8.250 nan 0.000 0.442 347 V N 1.735 121.645 119.914 -0.008 0.000 2.307 347 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 347 V C 2.478 178.563 176.094 -0.014 0.000 1.045 347 V CA 1.450 63.745 62.300 -0.009 0.000 1.024 347 V CB -0.403 31.416 31.823 -0.007 0.000 0.651 347 V HN 0.239 nan 8.190 nan 0.000 0.449 348 M N -0.355 119.235 119.600 -0.017 0.000 2.065 348 M HA -0.149 4.331 4.480 -0.000 0.000 0.259 348 M C 2.202 178.482 176.300 -0.034 0.000 1.069 348 M CA 1.998 57.284 55.300 -0.023 0.000 1.110 348 M CB -1.167 31.419 32.600 -0.022 0.000 1.328 348 M HN 0.282 nan 8.290 nan 0.000 0.405 349 I N -0.618 119.930 120.570 -0.037 0.000 2.394 349 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 349 I C 2.196 178.280 176.117 -0.056 0.000 1.136 349 I CA 1.082 62.347 61.300 -0.057 0.000 1.425 349 I CB -0.790 37.175 38.000 -0.057 0.000 1.079 349 I HN 0.286 nan 8.210 nan 0.000 0.425 350 T N 0.972 115.508 114.554 -0.031 0.000 2.720 350 T HA -0.184 4.165 4.350 -0.000 0.000 0.268 350 T C 1.875 176.560 174.700 -0.025 0.000 1.037 350 T CA 1.381 63.469 62.100 -0.020 0.000 1.144 350 T CB -0.188 68.677 68.868 -0.005 0.000 0.864 350 T HN 0.353 nan 8.240 nan 0.000 0.444 351 K N 0.736 121.120 120.400 -0.026 0.000 2.097 351 K HA 0.042 4.362 4.320 -0.000 0.000 0.206 351 K C 2.411 178.988 176.600 -0.038 0.000 1.049 351 K CA 1.147 57.419 56.287 -0.025 0.000 0.933 351 K CB -0.277 32.210 32.500 -0.021 0.000 0.717 351 K HN 0.350 nan 8.250 nan 0.000 0.442 352 M N 0.584 120.151 119.600 -0.056 0.000 2.080 352 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 352 M C 2.221 178.463 176.300 -0.096 0.000 1.068 352 M CA 1.698 56.950 55.300 -0.079 0.000 1.109 352 M CB -0.526 32.010 32.600 -0.107 0.000 1.342 352 M HN 0.118 nan 8.290 nan 0.000 0.405 353 I N -0.338 120.166 120.570 -0.108 0.000 2.127 353 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 353 I C 2.408 178.509 176.117 -0.026 0.000 1.075 353 I CA 1.537 62.780 61.300 -0.095 0.000 1.334 353 I CB -0.836 37.131 38.000 -0.055 0.000 1.040 353 I HN 0.302 nan 8.210 nan 0.000 0.405 354 T N 0.157 114.702 114.554 -0.015 0.000 2.699 354 T HA -0.217 4.132 4.350 -0.000 0.000 0.268 354 T C 1.522 176.219 174.700 -0.005 0.000 1.036 354 T CA 1.840 63.939 62.100 -0.001 0.000 1.147 354 T CB -0.315 68.552 68.868 -0.002 0.000 0.862 354 T HN 0.322 nan 8.240 nan 0.000 0.446 355 D N -0.005 120.385 120.400 -0.017 0.000 2.137 355 D HA 0.038 4.678 4.640 -0.000 0.000 0.202 355 D C 2.364 178.656 176.300 -0.014 0.000 0.970 355 D CA 0.821 54.812 54.000 -0.015 0.000 0.837 355 D CB -0.234 40.552 40.800 -0.022 0.000 0.981 355 D HN 0.269 nan 8.370 nan 0.000 0.475 356 S N -0.617 115.069 115.700 -0.024 0.000 2.427 356 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 356 S C 0.656 175.260 174.600 0.005 0.000 1.047 356 S CA -0.039 58.149 58.200 -0.020 0.000 0.953 356 S CB 0.328 63.498 63.200 -0.051 0.000 0.824 356 S HN -0.103 nan 8.310 nan 0.000 0.502 357 V N 2.713 122.638 119.914 0.018 0.000 2.368 357 V HA 0.527 4.647 4.120 -0.000 0.000 0.266 357 V C 0.952 177.080 176.094 0.057 0.000 1.045 357 V CA 0.107 62.447 62.300 0.068 0.000 0.899 357 V CB 0.566 32.477 31.823 0.146 0.000 1.006 357 V HN 0.437 nan 8.190 nan 0.000 0.470 358 A N 3.944 126.792 122.820 0.048 0.000 2.044 358 A HA 0.059 4.378 4.320 -0.000 0.000 0.213 358 A C 1.269 178.874 177.584 0.035 0.000 1.169 358 A CA 0.230 52.287 52.037 0.034 0.000 0.724 358 A CB -0.131 18.883 19.000 0.024 0.000 0.840 358 A HN 0.716 nan 8.150 nan 0.000 0.463 359 N N 0.827 119.552 118.700 0.043 0.000 2.420 359 N HA 0.103 4.842 4.740 -0.000 0.000 0.262 359 N C -2.120 173.411 175.510 0.036 0.000 1.144 359 N CA -1.277 51.793 53.050 0.033 0.000 0.952 359 N CB 1.204 39.708 38.487 0.029 0.000 1.081 359 N HN -0.033 nan 8.380 nan 0.000 0.480 360 P HA -0.087 nan 4.420 nan 0.000 0.220 360 P C 0.955 178.267 177.300 0.020 0.000 1.148 360 P CA 1.115 64.230 63.100 0.026 0.000 0.803 360 P CB 0.368 32.078 31.700 0.017 0.000 0.782 361 Q N -1.313 118.491 119.800 0.007 0.000 2.083 361 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 361 Q C 2.151 178.136 176.000 -0.025 0.000 0.969 361 Q CA 1.289 57.087 55.803 -0.009 0.000 0.838 361 Q CB -0.399 28.328 28.738 -0.018 0.000 0.900 361 Q HN 0.275 nan 8.270 nan 0.000 0.436 362 M N 0.142 119.731 119.600 -0.019 0.000 2.175 362 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 362 M C 2.199 178.524 176.300 0.042 0.000 1.063 362 M CA 1.278 56.545 55.300 -0.056 0.000 1.119 362 M CB -0.136 32.466 32.600 0.004 0.000 1.377 362 M HN 0.030 nan 8.290 nan 0.000 0.415 363 K N 0.663 121.131 120.400 0.113 0.000 2.002 363 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 363 K C 1.861 178.530 176.600 0.115 0.000 1.048 363 K CA 1.814 58.194 56.287 0.156 0.000 0.930 363 K CB -0.022 32.536 32.500 0.097 0.000 0.714 363 K HN 0.360 nan 8.250 nan 0.000 0.438 364 Q N -0.002 119.831 119.800 0.054 0.000 2.096 364 Q HA -0.159 4.180 4.340 -0.000 0.000 0.204 364 Q C 2.172 178.186 176.000 0.023 0.000 0.982 364 Q CA 1.784 57.607 55.803 0.034 0.000 0.850 364 Q CB -0.283 28.462 28.738 0.011 0.000 0.901 364 Q HN 0.443 nan 8.270 nan 0.000 0.422 365 A N 0.467 123.273 122.820 -0.023 0.000 1.877 365 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 365 A C 1.812 179.372 177.584 -0.040 0.000 1.186 365 A CA 1.202 53.190 52.037 -0.081 0.000 0.620 365 A CB -0.745 18.140 19.000 -0.192 0.000 0.822 365 A HN 0.304 nan 8.150 nan 0.000 0.443 366 F N 0.375 120.325 119.950 -0.000 0.000 2.161 366 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 366 F C 2.435 178.235 175.800 -0.000 0.000 1.089 366 F CA 1.718 59.718 58.000 -0.000 0.000 1.282 366 F CB -0.530 38.470 39.000 -0.000 0.000 1.010 366 F HN 0.356 nan 8.300 nan 0.000 0.485 367 E N -0.716 119.597 120.200 0.190 0.000 2.107 367 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 367 E C 2.249 178.892 176.600 0.071 0.000 0.982 367 E CA 0.734 57.197 56.400 0.104 0.000 0.809 367 E CB -0.146 29.598 29.700 0.073 0.000 0.756 367 E HN 0.412 nan 8.360 nan 0.000 0.459 368 Q N 0.413 120.247 119.800 0.057 0.000 2.084 368 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 368 Q C 2.203 178.228 176.000 0.042 0.000 0.978 368 Q CA 1.123 56.947 55.803 0.035 0.000 0.844 368 Q CB -0.205 28.541 28.738 0.015 0.000 0.898 368 Q HN 0.197 nan 8.270 nan 0.000 0.426 369 R N 0.250 120.787 120.500 0.062 0.000 2.073 369 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 369 R C 2.352 178.696 176.300 0.074 0.000 1.134 369 R CA 1.075 57.219 56.100 0.074 0.000 0.952 369 R CB -0.268 30.106 30.300 0.123 0.000 0.850 369 R HN 0.150 nan 8.270 nan 0.000 0.433 370 L N 0.352 121.628 121.223 0.088 0.000 2.093 370 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 370 L C 2.131 179.023 176.870 0.038 0.000 1.085 370 L CA 2.014 56.889 54.840 0.059 0.000 0.755 370 L CB -0.540 41.550 42.059 0.052 0.000 0.904 370 L HN 0.201 nan 8.230 nan 0.000 0.435 371 A N -0.530 122.312 122.820 0.036 0.000 1.972 371 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 371 A C 2.407 180.004 177.584 0.021 0.000 1.169 371 A CA 1.844 53.896 52.037 0.025 0.000 0.635 371 A CB -0.540 18.474 19.000 0.023 0.000 0.810 371 A HN 0.539 nan 8.150 nan 0.000 0.446 372 K N -0.318 120.096 120.400 0.024 0.000 2.243 372 K HA 0.271 4.591 4.320 -0.000 0.000 0.201 372 K C 0.823 177.434 176.600 0.018 0.000 1.051 372 K CA 0.737 57.035 56.287 0.019 0.000 0.970 372 K CB -0.216 32.294 32.500 0.018 0.000 0.755 372 K HN 0.339 nan 8.250 nan 0.000 0.465 373 A N 0.825 123.659 122.820 0.023 0.000 2.388 373 A HA 0.217 4.536 4.320 -0.000 0.000 0.257 373 A C 0.455 178.048 177.584 0.015 0.000 1.095 373 A CA 0.129 52.178 52.037 0.020 0.000 0.791 373 A CB 0.469 19.485 19.000 0.026 0.000 1.029 373 A HN 0.455 nan 8.150 nan 0.000 0.489 374 S N -0.172 115.535 115.700 0.012 0.000 2.817 374 S HA 0.243 4.713 4.470 -0.000 0.000 0.262 374 S C 0.322 174.926 174.600 0.007 0.000 1.051 374 S CA 0.459 58.664 58.200 0.008 0.000 1.185 374 S CB -0.490 62.714 63.200 0.007 0.000 1.152 374 S HN 1.326 nan 8.310 nan 0.000 0.653 375 T N -1.291 113.267 114.554 0.007 0.000 2.924 375 T HA 0.529 4.879 4.350 -0.000 0.000 0.291 375 T C 0.536 175.239 174.700 0.006 0.000 1.045 375 T CA -0.592 61.511 62.100 0.006 0.000 1.015 375 T CB 2.079 70.951 68.868 0.006 0.000 1.103 375 T HN 0.031 nan 8.240 nan 0.000 0.496 376 E N 0.655 120.857 120.200 0.004 0.000 2.160 376 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 376 E C 1.373 177.976 176.600 0.004 0.000 0.991 376 E CA 1.958 58.360 56.400 0.002 0.000 0.810 376 E CB -0.073 29.628 29.700 0.001 0.000 0.742 376 E HN 0.812 nan 8.360 nan 0.000 0.466 377 D N 0.362 120.765 120.400 0.006 0.000 2.117 377 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 377 D C 1.839 178.146 176.300 0.011 0.000 0.982 377 D CA 1.291 55.296 54.000 0.007 0.000 0.828 377 D CB -0.473 40.331 40.800 0.007 0.000 0.967 377 D HN 0.218 nan 8.370 nan 0.000 0.464 378 A N 0.914 123.742 122.820 0.013 0.000 1.898 378 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 378 A C 2.614 180.210 177.584 0.021 0.000 1.181 378 A CA 0.966 53.014 52.037 0.019 0.000 0.620 378 A CB -0.825 18.187 19.000 0.019 0.000 0.819 378 A HN 0.260 nan 8.150 nan 0.000 0.442 379 L N -0.310 120.920 121.223 0.013 0.000 2.093 379 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 379 L C 2.261 179.132 176.870 0.001 0.000 1.085 379 L CA 1.044 55.889 54.840 0.007 0.000 0.755 379 L CB -0.665 41.394 42.059 0.000 0.000 0.904 379 L HN 0.321 nan 8.230 nan 0.000 0.435 380 N N 0.226 118.927 118.700 0.002 0.000 2.104 380 N HA -0.188 4.551 4.740 -0.000 0.000 0.190 380 N C 1.450 176.964 175.510 0.006 0.000 1.024 380 N CA 1.472 54.522 53.050 -0.000 0.000 0.853 380 N CB -0.377 38.111 38.487 0.002 0.000 1.008 380 N HN 0.299 nan 8.380 nan 0.000 0.424 381 D N 0.536 120.947 120.400 0.018 0.000 2.144 381 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 381 D C 2.109 178.440 176.300 0.051 0.000 0.978 381 D CA 0.449 54.468 54.000 0.033 0.000 0.833 381 D CB -0.234 40.589 40.800 0.037 0.000 0.961 381 D HN 0.301 nan 8.370 nan 0.000 0.470 382 I N 0.870 121.471 120.570 0.051 0.000 2.179 382 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 382 I C 2.239 178.335 176.117 -0.035 0.000 1.088 382 I CA 1.130 62.469 61.300 0.065 0.000 1.357 382 I CB -0.178 37.858 38.000 0.060 0.000 1.051 382 I HN -0.073 nan 8.210 nan 0.000 0.409 383 K N 0.440 120.809 120.400 -0.052 0.000 2.074 383 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 383 K C 2.275 178.836 176.600 -0.064 0.000 1.048 383 K CA 1.468 57.705 56.287 -0.084 0.000 0.926 383 K CB -0.336 32.131 32.500 -0.056 0.000 0.713 383 K HN 0.257 nan 8.250 nan 0.000 0.444 384 R N 1.287 121.775 120.500 -0.019 0.000 2.096 384 R HA -0.201 4.138 4.340 -0.000 0.000 0.240 384 R C 1.400 177.711 176.300 0.019 0.000 1.139 384 R CA 2.193 58.294 56.100 0.002 0.000 0.952 384 R CB -0.184 30.126 30.300 0.018 0.000 0.854 384 R HN 0.180 nan 8.270 nan 0.000 0.436 385 D N 0.296 120.732 120.400 0.059 0.000 2.144 385 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 385 D C 2.014 178.382 176.300 0.112 0.000 0.978 385 D CA 1.058 55.150 54.000 0.153 0.000 0.833 385 D CB -0.147 40.840 40.800 0.312 0.000 0.961 385 D HN 0.334 nan 8.370 nan 0.000 0.470 386 I N 0.812 121.272 120.570 -0.183 0.000 2.163 386 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 386 I C 2.323 178.365 176.117 -0.125 0.000 1.085 386 I CA 0.945 62.023 61.300 -0.371 0.000 1.347 386 I CB -0.152 37.530 38.000 -0.530 0.000 1.044 386 I HN -0.056 nan 8.210 nan 0.000 0.408 387 I N 0.069 120.591 120.570 -0.080 0.000 2.252 387 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 387 I C 2.662 178.776 176.117 -0.006 0.000 1.102 387 I CA 1.306 62.583 61.300 -0.040 0.000 1.385 387 I CB -0.395 37.586 38.000 -0.032 0.000 1.064 387 I HN 0.091 nan 8.210 nan 0.000 0.414 388 R N 0.354 120.863 120.500 0.015 0.000 2.081 388 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 388 R C 2.469 178.799 176.300 0.049 0.000 1.131 388 R CA 1.726 57.847 56.100 0.034 0.000 0.960 388 R CB -0.406 29.923 30.300 0.049 0.000 0.856 388 R HN 0.264 nan 8.270 nan 0.000 0.436 389 S N 0.725 116.474 115.700 0.081 0.000 2.399 389 S HA -0.112 4.357 4.470 -0.000 0.000 0.231 389 S C 1.749 176.387 174.600 0.062 0.000 1.022 389 S CA 1.171 59.432 58.200 0.102 0.000 0.983 389 S CB -0.018 63.307 63.200 0.209 0.000 0.803 389 S HN 0.450 nan 8.310 nan 0.000 0.480 390 A N 0.241 123.081 122.820 0.034 0.000 2.276 390 A HA 0.365 4.684 4.320 -0.000 0.000 0.212 390 A C 0.688 178.280 177.584 0.014 0.000 1.230 390 A CA 0.045 52.092 52.037 0.017 0.000 0.844 390 A CB -0.392 18.606 19.000 -0.003 0.000 0.860 390 A HN 0.393 nan 8.150 nan 0.000 0.486 391 I N 0.000 120.581 120.570 0.019 0.000 2.984 391 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 391 I CA 0.000 61.309 61.300 0.015 0.000 1.566 391 I CB 0.000 38.008 38.000 0.014 0.000 1.214 391 I HN 0.000 nan 8.210 nan 0.000 0.494