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 3ear_1_B DATA FIRST_RESID 370 DATA SEQUENCE EEVLEAKWRH LLARLARVPE KDYRLYQDFA GRLFAEGRVE VVAALLALLL 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 370 E HA 0.000 nan 4.350 nan 0.000 0.291 370 E C 0.000 176.605 176.600 0.008 0.000 1.382 370 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 370 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 371 E N 1.198 121.408 120.200 0.016 0.000 2.338 371 E HA 0.024 4.374 4.350 0.000 0.000 0.197 371 E C 2.016 178.641 176.600 0.042 0.000 1.007 371 E CA 1.083 57.501 56.400 0.030 0.000 0.849 371 E CB 0.126 29.843 29.700 0.028 0.000 0.774 371 E HN 0.151 nan 8.360 nan 0.000 0.506 372 V N 0.939 120.872 119.914 0.032 0.000 2.594 372 V HA -0.229 3.891 4.120 0.000 0.000 0.253 372 V C 1.927 178.053 176.094 0.053 0.000 1.069 372 V CA 1.172 63.495 62.300 0.037 0.000 1.082 372 V CB -0.261 31.576 31.823 0.024 0.000 0.680 372 V HN 0.188 nan 8.190 nan 0.000 0.469 373 L N -0.513 120.739 121.223 0.049 0.000 2.130 373 L HA 0.047 4.387 4.340 0.000 0.000 0.200 373 L C 2.334 179.279 176.870 0.125 0.000 1.075 373 L CA 1.489 56.367 54.840 0.064 0.000 0.768 373 L CB -0.881 41.186 42.059 0.014 0.000 0.933 373 L HN 0.221 nan 8.230 nan 0.000 0.451 374 E N -0.365 119.897 120.200 0.104 0.000 2.401 374 E HA -0.143 4.207 4.350 0.000 0.000 0.199 374 E C 1.980 178.737 176.600 0.262 0.000 1.023 374 E CA 0.896 57.409 56.400 0.189 0.000 0.859 374 E CB 0.057 29.826 29.700 0.114 0.000 0.780 374 E HN 0.440 nan 8.360 nan 0.000 0.523 375 A N 0.611 123.542 122.820 0.184 0.000 1.844 375 A HA -0.085 4.235 4.320 0.000 0.000 0.212 375 A C 1.871 179.571 177.584 0.193 0.000 1.221 375 A CA 1.234 53.371 52.037 0.166 0.000 0.607 375 A CB -0.224 18.845 19.000 0.116 0.000 0.878 375 A HN 0.119 nan 8.150 nan 0.000 0.451 376 K N -0.535 119.969 120.400 0.172 0.000 2.360 376 K HA -0.149 4.171 4.320 0.000 0.000 0.201 376 K C 1.754 178.472 176.600 0.198 0.000 1.046 376 K CA 1.157 57.541 56.287 0.163 0.000 0.945 376 K CB -0.196 32.375 32.500 0.118 0.000 0.750 376 K HN 0.816 nan 8.250 nan 0.000 0.464 377 W N 1.854 123.185 121.300 0.052 0.000 2.467 377 W HA -0.096 4.565 4.660 0.000 0.000 0.275 377 W C 1.466 178.004 176.519 0.032 0.000 1.239 377 W CA 0.834 58.201 57.345 0.037 0.000 1.266 377 W CB 0.033 29.508 29.460 0.025 0.000 1.112 377 W HN 0.006 nan 8.180 nan 0.000 0.576 378 R N -0.854 119.595 120.500 -0.085 0.000 2.140 378 R HA -0.079 4.261 4.340 0.000 0.000 0.213 378 R C 1.991 178.148 176.300 -0.239 0.000 1.059 378 R CA 0.746 56.705 56.100 -0.236 0.000 1.000 378 R CB -0.538 29.717 30.300 -0.075 0.000 0.910 378 R HN 0.155 nan 8.270 nan 0.000 0.455 379 H N -0.136 118.877 119.070 -0.096 0.000 2.548 379 H HA -0.025 4.531 4.556 0.000 0.000 0.265 379 H C 1.653 176.928 175.328 -0.089 0.000 0.969 379 H CA 0.351 56.354 56.048 -0.075 0.000 1.155 379 H CB 0.715 30.459 29.762 -0.031 0.000 1.394 379 H HN 0.145 nan 8.280 nan 0.000 0.570 380 L N 0.673 121.874 121.223 -0.037 0.000 2.044 380 L HA -0.085 4.255 4.340 0.000 0.000 0.205 380 L C 1.987 178.764 176.870 -0.155 0.000 1.075 380 L CA 1.307 56.103 54.840 -0.074 0.000 0.747 380 L CB -0.654 41.361 42.059 -0.074 0.000 0.903 380 L HN 0.100 nan 8.230 nan 0.000 0.435 381 L N -0.203 120.845 121.223 -0.292 0.000 2.187 381 L HA -0.178 4.162 4.340 0.000 0.000 0.213 381 L C 2.696 179.458 176.870 -0.179 0.000 1.100 381 L CA 0.903 55.576 54.840 -0.279 0.000 0.765 381 L CB -1.360 40.475 42.059 -0.373 0.000 0.904 381 L HN 0.412 nan 8.230 nan 0.000 0.437 382 A N 1.968 124.690 122.820 -0.163 0.000 1.842 382 A HA -0.256 4.064 4.320 0.000 0.000 0.217 382 A C 2.415 179.958 177.584 -0.068 0.000 1.206 382 A CA 2.234 54.202 52.037 -0.115 0.000 0.630 382 A CB -0.709 18.246 19.000 -0.074 0.000 0.839 382 A HN 0.558 nan 8.150 nan 0.000 0.447 383 R N -0.469 120.009 120.500 -0.038 0.000 2.193 383 R HA 0.037 4.377 4.340 0.000 0.000 0.229 383 R C 1.757 178.030 176.300 -0.046 0.000 1.110 383 R CA 1.200 57.282 56.100 -0.029 0.000 0.988 383 R CB -0.562 29.732 30.300 -0.009 0.000 0.871 383 R HN 0.426 nan 8.270 nan 0.000 0.458 384 L N 1.059 122.244 121.223 -0.064 0.000 2.027 384 L HA -0.022 4.318 4.340 0.000 0.000 0.206 384 L C 2.523 179.345 176.870 -0.079 0.000 1.074 384 L CA 1.844 56.646 54.840 -0.064 0.000 0.745 384 L CB -0.986 41.024 42.059 -0.081 0.000 0.898 384 L HN 0.394 nan 8.230 nan 0.000 0.433 385 A N -0.298 122.469 122.820 -0.089 0.000 2.172 385 A HA -0.151 4.169 4.320 0.000 0.000 0.216 385 A C 2.133 179.657 177.584 -0.100 0.000 1.154 385 A CA 0.721 52.701 52.037 -0.095 0.000 0.701 385 A CB -0.421 18.527 19.000 -0.087 0.000 0.789 385 A HN 0.415 nan 8.150 nan 0.000 0.465 386 R N -0.449 119.999 120.500 -0.085 0.000 2.236 386 R HA 0.082 4.423 4.340 0.000 0.000 0.208 386 R C -0.030 176.214 176.300 -0.094 0.000 1.036 386 R CA 0.239 56.294 56.100 -0.075 0.000 1.001 386 R CB -0.323 29.947 30.300 -0.049 0.000 0.896 386 R HN 0.334 nan 8.270 nan 0.000 0.464 387 V N 3.649 123.487 119.914 -0.127 0.000 2.572 387 V HA 0.097 4.217 4.120 0.000 0.000 0.291 387 V C -1.975 173.951 176.094 -0.280 0.000 1.039 387 V CA -1.580 60.621 62.300 -0.164 0.000 1.055 387 V CB 0.562 32.291 31.823 -0.157 0.000 0.969 387 V HN 0.030 nan 8.190 nan 0.000 0.482 388 P HA 0.173 nan 4.420 nan 0.000 0.275 388 P C 0.618 177.736 177.300 -0.304 0.000 1.227 388 P CA -0.493 62.493 63.100 -0.190 0.000 0.781 388 P CB 0.406 32.065 31.700 -0.068 0.000 0.906 389 E N 1.897 121.970 120.200 -0.212 0.000 2.520 389 E HA -0.126 4.224 4.350 0.000 0.000 0.201 389 E C 0.351 177.076 176.600 0.209 0.000 1.122 389 E CA 0.852 57.267 56.400 0.025 0.000 0.896 389 E CB -0.324 29.422 29.700 0.078 0.000 0.891 389 E HN 0.433 nan 8.360 nan 0.000 0.533 390 K N -0.413 120.058 120.400 0.118 0.000 2.511 390 K HA 0.073 4.393 4.320 0.000 0.000 0.206 390 K C 0.911 177.580 176.600 0.114 0.000 1.333 390 K CA 0.090 56.438 56.287 0.101 0.000 0.957 390 K CB 0.604 33.129 32.500 0.041 0.000 1.172 390 K HN -0.034 nan 8.250 nan 0.000 0.547 391 D N 0.500 120.981 120.400 0.136 0.000 2.240 391 D HA -0.053 4.587 4.640 0.000 0.000 0.206 391 D C 1.248 177.734 176.300 0.310 0.000 0.963 391 D CA 0.794 54.889 54.000 0.159 0.000 0.863 391 D CB 0.288 41.157 40.800 0.116 0.000 0.973 391 D HN 0.386 nan 8.370 nan 0.000 0.501 392 Y N -0.642 119.738 120.300 0.133 0.000 2.468 392 Y HA 0.361 4.912 4.550 0.000 0.000 0.268 392 Y C 1.972 177.948 175.900 0.126 0.000 1.177 392 Y CA -0.528 57.724 58.100 0.254 0.000 1.265 392 Y CB 0.151 38.721 38.460 0.183 0.000 1.103 392 Y HN -0.249 nan 8.280 nan 0.000 0.522 393 R N 1.454 122.049 120.500 0.159 0.000 2.075 393 R HA -0.079 4.261 4.340 0.000 0.000 0.232 393 R C 1.778 177.938 176.300 -0.234 0.000 1.126 393 R CA 1.627 57.667 56.100 -0.100 0.000 0.963 393 R CB -0.280 30.009 30.300 -0.017 0.000 0.858 393 R HN 0.522 nan 8.270 nan 0.000 0.435 394 L N -0.383 120.626 121.223 -0.357 0.000 2.349 394 L HA -0.166 4.174 4.340 0.000 0.000 0.220 394 L C 1.084 177.600 176.870 -0.589 0.000 1.130 394 L CA 1.144 55.658 54.840 -0.544 0.000 0.791 394 L CB -0.268 41.348 42.059 -0.738 0.000 0.918 394 L HN 0.291 nan 8.230 nan 0.000 0.444 395 Y N -1.623 118.624 120.300 -0.089 0.000 2.467 395 Y HA 0.108 4.659 4.550 0.000 0.000 0.250 395 Y C 2.308 178.139 175.900 -0.114 0.000 1.155 395 Y CA -0.341 57.750 58.100 -0.014 0.000 1.249 395 Y CB 0.084 38.632 38.460 0.147 0.000 1.146 395 Y HN 0.072 nan 8.280 nan 0.000 0.524 396 Q N 0.552 120.265 119.800 -0.144 0.000 2.119 396 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 396 Q C 1.815 177.713 176.000 -0.170 0.000 0.972 396 Q CA 1.713 57.400 55.803 -0.193 0.000 0.847 396 Q CB -0.022 28.558 28.738 -0.264 0.000 0.903 396 Q HN 0.375 nan 8.270 nan 0.000 0.433 397 D N 0.061 120.313 120.400 -0.245 0.000 2.103 397 D HA -0.200 4.440 4.640 0.000 0.000 0.190 397 D C 1.467 177.699 176.300 -0.114 0.000 0.997 397 D CA 1.382 55.236 54.000 -0.244 0.000 0.833 397 D CB -0.125 40.444 40.800 -0.386 0.000 0.961 397 D HN 0.112 nan 8.370 nan 0.000 0.447 398 F N 1.398 121.370 119.950 0.035 0.000 2.091 398 F HA -0.118 4.409 4.527 0.000 0.000 0.299 398 F C 2.720 178.560 175.800 0.068 0.000 1.103 398 F CA 1.143 59.182 58.000 0.065 0.000 1.228 398 F CB -1.415 37.648 39.000 0.105 0.000 0.984 398 F HN 0.053 nan 8.300 nan 0.000 0.477 399 A N 0.307 123.261 122.820 0.223 0.000 1.940 399 A HA -0.064 4.256 4.320 0.000 0.000 0.219 399 A C 2.618 180.266 177.584 0.107 0.000 1.176 399 A CA 1.827 53.958 52.037 0.158 0.000 0.631 399 A CB -1.603 17.419 19.000 0.037 0.000 0.814 399 A HN 0.424 nan 8.150 nan 0.000 0.446 400 G N -0.299 108.493 108.800 -0.013 0.000 2.418 400 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 400 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 400 G C 1.728 176.693 174.900 0.109 0.000 1.158 400 G CA 0.870 45.950 45.100 -0.033 0.000 0.771 400 G HN 0.617 nan 8.290 nan 0.000 0.545 401 R N -0.015 120.562 120.500 0.128 0.000 2.091 401 R HA 0.021 4.362 4.340 0.000 0.000 0.238 401 R C 2.592 178.993 176.300 0.170 0.000 1.136 401 R CA 1.044 57.229 56.100 0.141 0.000 0.959 401 R CB -0.623 29.773 30.300 0.159 0.000 0.856 401 R HN 0.330 nan 8.270 nan 0.000 0.437 402 L N -0.268 121.088 121.223 0.223 0.000 2.017 402 L HA -0.169 4.171 4.340 0.000 0.000 0.208 402 L C 2.340 179.333 176.870 0.205 0.000 1.073 402 L CA 1.486 56.447 54.840 0.202 0.000 0.745 402 L CB -0.477 41.719 42.059 0.228 0.000 0.894 402 L HN 0.097 nan 8.230 nan 0.000 0.432 403 F N -0.117 119.855 119.950 0.036 0.000 2.075 403 F HA -0.246 4.281 4.527 0.000 0.000 0.297 403 F C 2.696 178.509 175.800 0.022 0.000 1.113 403 F CA 0.927 58.943 58.000 0.027 0.000 1.218 403 F CB -0.512 38.502 39.000 0.024 0.000 0.984 403 F HN 0.029 nan 8.300 nan 0.000 0.472 404 A N -0.268 122.683 122.820 0.219 0.000 1.958 404 A HA -0.244 4.077 4.320 0.000 0.000 0.221 404 A C 1.921 179.551 177.584 0.076 0.000 1.178 404 A CA 2.148 54.256 52.037 0.119 0.000 0.642 404 A CB -0.627 18.428 19.000 0.092 0.000 0.816 404 A HN 0.494 nan 8.150 nan 0.000 0.453 405 E N -2.050 118.192 120.200 0.071 0.000 2.476 405 E HA 0.250 4.600 4.350 0.000 0.000 0.199 405 E C 1.023 177.628 176.600 0.008 0.000 1.021 405 E CA 0.292 56.714 56.400 0.037 0.000 0.907 405 E CB 0.068 29.792 29.700 0.040 0.000 0.974 405 E HN 0.742 nan 8.360 nan 0.000 0.489 406 G N 3.060 111.852 108.800 -0.013 0.000 2.249 406 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 406 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 406 G C 0.185 175.045 174.900 -0.067 0.000 1.036 406 G CA 0.010 45.066 45.100 -0.072 0.000 0.824 406 G HN 0.048 nan 8.290 nan 0.000 0.504 407 R N 0.305 120.781 120.500 -0.041 0.000 3.097 407 R HA 0.199 4.539 4.340 0.000 0.000 0.212 407 R C 1.666 177.936 176.300 -0.050 0.000 1.651 407 R CA 0.317 56.400 56.100 -0.027 0.000 1.134 407 R CB -0.374 29.930 30.300 0.006 0.000 1.241 407 R HN 0.334 nan 8.270 nan 0.000 0.640 408 V N 1.321 121.196 119.914 -0.064 0.000 2.453 408 V HA -0.244 3.876 4.120 0.000 0.000 0.247 408 V C 1.554 177.620 176.094 -0.047 0.000 1.048 408 V CA 1.680 63.936 62.300 -0.073 0.000 1.049 408 V CB -0.199 31.578 31.823 -0.076 0.000 0.672 408 V HN 0.432 nan 8.190 nan 0.000 0.457 409 E N 0.755 120.935 120.200 -0.035 0.000 2.106 409 E HA -0.134 4.216 4.350 0.000 0.000 0.192 409 E C 2.051 178.641 176.600 -0.017 0.000 0.984 409 E CA 1.066 57.450 56.400 -0.026 0.000 0.806 409 E CB -0.850 28.837 29.700 -0.022 0.000 0.750 409 E HN 0.400 nan 8.360 nan 0.000 0.458 410 V N 0.802 120.709 119.914 -0.012 0.000 2.343 410 V HA -0.222 3.898 4.120 0.000 0.000 0.247 410 V C 2.200 178.297 176.094 0.006 0.000 1.051 410 V CA 1.506 63.804 62.300 -0.002 0.000 1.036 410 V CB -0.404 31.422 31.823 0.005 0.000 0.654 410 V HN 0.175 nan 8.190 nan 0.000 0.451 411 V N 0.193 120.111 119.914 0.007 0.000 2.453 411 V HA -0.149 3.971 4.120 0.000 0.000 0.247 411 V C 2.653 178.761 176.094 0.023 0.000 1.048 411 V CA 1.602 63.918 62.300 0.026 0.000 1.049 411 V CB -1.088 30.751 31.823 0.026 0.000 0.672 411 V HN 0.527 nan 8.190 nan 0.000 0.457 412 A N 0.603 123.422 122.820 -0.002 0.000 1.858 412 A HA -0.135 4.185 4.320 0.000 0.000 0.216 412 A C 2.447 180.031 177.584 -0.000 0.000 1.190 412 A CA 2.124 54.155 52.037 -0.011 0.000 0.617 412 A CB -0.972 18.009 19.000 -0.031 0.000 0.827 412 A HN 0.574 nan 8.150 nan 0.000 0.443 413 A N -0.815 122.004 122.820 -0.003 0.000 2.024 413 A HA -0.017 4.303 4.320 0.000 0.000 0.220 413 A C 2.088 179.676 177.584 0.008 0.000 1.164 413 A CA 1.784 53.821 52.037 -0.001 0.000 0.643 413 A CB -0.573 18.424 19.000 -0.005 0.000 0.806 413 A HN 0.699 nan 8.150 nan 0.000 0.451 414 L N 0.016 121.249 121.223 0.016 0.000 1.971 414 L HA -0.061 4.280 4.340 0.000 0.000 0.208 414 L C 2.245 179.137 176.870 0.038 0.000 1.083 414 L CA 2.330 57.184 54.840 0.023 0.000 0.753 414 L CB -0.827 41.252 42.059 0.034 0.000 0.893 414 L HN 0.433 nan 8.230 nan 0.000 0.436 415 L N -0.981 120.281 121.223 0.065 0.000 2.353 415 L HA 0.115 4.455 4.340 0.000 0.000 0.220 415 L C 2.321 179.240 176.870 0.081 0.000 1.133 415 L CA 1.690 56.588 54.840 0.098 0.000 0.798 415 L CB -1.790 40.374 42.059 0.175 0.000 0.922 415 L HN 0.234 nan 8.230 nan 0.000 0.445 416 A N 0.029 122.878 122.820 0.049 0.000 2.015 416 A HA -0.035 4.285 4.320 0.000 0.000 0.219 416 A C 2.271 179.873 177.584 0.029 0.000 1.163 416 A CA 1.500 53.557 52.037 0.033 0.000 0.646 416 A CB -0.529 18.479 19.000 0.013 0.000 0.806 416 A HN 0.448 nan 8.150 nan 0.000 0.448 417 L N -0.806 120.432 121.223 0.025 0.000 2.375 417 L HA 0.166 4.507 4.340 0.000 0.000 0.215 417 L C 1.996 178.878 176.870 0.020 0.000 1.108 417 L CA 1.029 55.879 54.840 0.016 0.000 0.830 417 L CB -0.465 41.598 42.059 0.006 0.000 0.959 417 L HN 0.402 nan 8.230 nan 0.000 0.457 418 L N -1.037 120.205 121.223 0.032 0.000 2.168 418 L HA -0.052 4.288 4.340 0.000 0.000 0.203 418 L C 1.067 177.962 176.870 0.042 0.000 1.078 418 L CA -0.098 54.762 54.840 0.033 0.000 0.780 418 L CB -0.255 41.828 42.059 0.039 0.000 0.939 418 L HN 0.103 nan 8.230 nan 0.000 0.451 419 L N 0.000 121.260 121.223 0.062 0.000 0.000 419 L HA 0.000 4.340 4.340 0.000 0.000 0.000 419 L CA 0.000 54.881 54.840 0.069 0.000 0.000 419 L CB 0.000 42.118 42.059 0.099 0.000 0.000 419 L HN 0.000 nan 8.230 nan 0.000 0.000