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 2auh_1_B DATA FIRST_RESID 373 DATA SEQUENCE ENSLVAMDFS GQKSRVIENP TEALSVAVEE GLAWRKK 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 373 E HA 0.000 nan 4.350 nan 0.000 0.291 373 E C 0.000 176.605 176.600 0.009 0.000 1.382 373 E CA 0.000 56.404 56.400 0.007 0.000 0.976 373 E CB 0.000 29.704 29.700 0.007 0.000 0.812 374 N N -0.230 118.476 118.700 0.009 0.000 2.174 374 N HA -0.060 4.680 4.740 0.000 0.000 0.229 374 N C 0.615 176.133 175.510 0.014 0.000 1.259 374 N CA 1.411 54.468 53.050 0.011 0.000 0.859 374 N CB 0.570 39.062 38.487 0.009 0.000 1.086 374 N HN 0.069 nan 8.380 nan 0.000 0.446 375 S N 0.009 115.719 115.700 0.017 0.000 3.186 375 S HA 0.358 4.828 4.470 0.000 0.000 0.253 375 S C 0.075 174.691 174.600 0.027 0.000 1.071 375 S CA -0.427 57.786 58.200 0.022 0.000 0.796 375 S CB -0.187 63.026 63.200 0.023 0.000 0.818 375 S HN 0.399 nan 8.310 nan 0.000 0.498 376 L N 2.369 123.610 121.223 0.030 0.000 2.421 376 L HA 0.633 4.973 4.340 0.000 0.000 0.263 376 L C -0.846 176.041 176.870 0.029 0.000 1.122 376 L CA -0.639 54.223 54.840 0.037 0.000 0.804 376 L CB 1.598 43.683 42.059 0.043 0.000 1.150 376 L HN 0.066 nan 8.230 nan 0.000 0.457 377 V N 0.449 120.383 119.914 0.033 0.000 2.925 377 V HA 0.588 4.708 4.120 0.000 0.000 0.311 377 V C -0.156 175.950 176.094 0.020 0.000 1.104 377 V CA -0.873 61.439 62.300 0.021 0.000 0.954 377 V CB 1.951 33.784 31.823 0.018 0.000 1.022 377 V HN 0.852 nan 8.190 nan 0.000 0.427 378 A N 5.034 127.855 122.820 0.001 0.000 2.366 378 A HA 0.862 5.182 4.320 0.000 0.000 0.272 378 A C -0.325 177.244 177.584 -0.025 0.000 1.135 378 A CA -0.089 51.943 52.037 -0.008 0.000 0.804 378 A CB 0.285 19.272 19.000 -0.022 0.000 1.064 378 A HN 0.825 nan 8.150 nan 0.000 0.499 379 M N 1.021 120.609 119.600 -0.020 0.000 2.744 379 M HA 0.495 4.975 4.480 0.000 0.000 0.283 379 M C -1.537 174.694 176.300 -0.114 0.000 1.275 379 M CA -0.697 54.539 55.300 -0.106 0.000 0.796 379 M CB 2.452 34.970 32.600 -0.138 0.000 1.739 379 M HN 0.702 nan 8.290 nan 0.000 0.454 380 D N -0.166 120.059 120.400 -0.292 0.000 2.891 380 D HA 0.351 4.991 4.640 0.000 0.000 0.224 380 D C -1.317 174.780 176.300 -0.338 0.000 1.321 380 D CA -0.310 53.585 54.000 -0.175 0.000 0.929 380 D CB 0.983 41.719 40.800 -0.107 0.000 1.551 380 D HN 0.409 nan 8.370 nan 0.000 0.574 381 F N 0.818 120.766 119.950 -0.004 0.000 2.664 381 F HA 0.238 4.765 4.527 0.000 0.000 0.303 381 F C 1.183 176.984 175.800 0.002 0.000 1.092 381 F CA -0.307 57.694 58.000 0.002 0.000 1.305 381 F CB 0.518 39.523 39.000 0.009 0.000 1.054 381 F HN 0.136 nan 8.300 nan 0.000 0.565 382 S N 1.621 117.393 115.700 0.121 0.000 2.503 382 S HA 0.515 4.985 4.470 0.000 0.000 0.317 382 S C 0.537 175.160 174.600 0.039 0.000 1.162 382 S CA 0.144 58.387 58.200 0.072 0.000 1.124 382 S CB -0.328 62.897 63.200 0.042 0.000 1.207 382 S HN 0.588 nan 8.310 nan 0.000 0.538 383 G N 1.127 109.955 108.800 0.046 0.000 2.379 383 G HA2 0.357 4.317 3.960 0.000 0.000 0.609 383 G HA3 0.357 4.317 3.960 0.000 0.000 0.609 383 G C 0.209 175.127 174.900 0.030 0.000 1.484 383 G CA -0.111 45.004 45.100 0.025 0.000 0.921 383 G HN 0.532 nan 8.290 nan 0.000 0.658 384 Q N -0.775 119.038 119.800 0.022 0.000 2.142 384 Q HA 0.205 4.545 4.340 0.000 0.000 0.213 384 Q C 1.753 177.767 176.000 0.023 0.000 1.004 384 Q CA 3.817 59.633 55.803 0.023 0.000 0.883 384 Q CB -1.093 27.653 28.738 0.013 0.000 0.939 384 Q HN 2.477 nan 8.270 nan 0.000 0.413 385 K N 0.355 120.758 120.400 0.005 0.000 2.123 385 K HA 0.661 4.982 4.320 0.000 0.000 0.259 385 K C 0.289 176.863 176.600 -0.043 0.000 0.960 385 K CA 0.057 56.339 56.287 -0.009 0.000 0.872 385 K CB 1.491 33.980 32.500 -0.020 0.000 1.079 385 K HN 0.635 nan 8.250 nan 0.000 0.440 386 S N 0.169 115.834 115.700 -0.059 0.000 2.641 386 S HA 0.490 4.960 4.470 0.000 0.000 0.251 386 S C 0.086 174.546 174.600 -0.234 0.000 1.332 386 S CA 0.033 58.120 58.200 -0.188 0.000 0.968 386 S CB 0.169 63.299 63.200 -0.117 0.000 0.987 386 S HN 0.813 nan 8.310 nan 0.000 0.587 387 R N 0.726 121.012 120.500 -0.358 0.000 4.167 387 R HA 0.212 4.552 4.340 0.000 0.000 0.253 387 R C -2.479 173.676 176.300 -0.243 0.000 1.057 387 R CA -0.381 55.573 56.100 -0.243 0.000 1.305 387 R CB 0.018 30.206 30.300 -0.188 0.000 1.245 387 R HN 0.472 nan 8.270 nan 0.000 0.550 388 V N 6.544 126.367 119.914 -0.151 0.000 2.368 388 V HA 0.282 4.402 4.120 0.000 0.000 0.266 388 V C 1.095 177.138 176.094 -0.086 0.000 1.045 388 V CA -0.476 61.759 62.300 -0.109 0.000 0.899 388 V CB 1.076 32.859 31.823 -0.067 0.000 1.006 388 V HN 0.607 nan 8.190 nan 0.000 0.470 389 I N 4.506 125.027 120.570 -0.081 0.000 2.828 389 I HA -0.083 4.087 4.170 0.000 0.000 0.292 389 I C 1.519 177.608 176.117 -0.045 0.000 1.206 389 I CA 0.683 61.946 61.300 -0.062 0.000 1.420 389 I CB 0.248 38.216 38.000 -0.053 0.000 1.368 389 I HN 0.797 nan 8.210 nan 0.000 0.556 390 E N 6.085 126.260 120.200 -0.041 0.000 2.250 390 E HA -0.081 4.269 4.350 0.000 0.000 0.192 390 E C 0.882 177.467 176.600 -0.026 0.000 0.986 390 E CA 0.000 56.382 56.400 -0.032 0.000 0.849 390 E CB 0.320 30.002 29.700 -0.031 0.000 0.797 390 E HN 0.653 nan 8.360 nan 0.000 0.482 391 N N 1.133 119.818 118.700 -0.026 0.000 2.430 391 N HA 0.036 4.776 4.740 0.000 0.000 0.265 391 N C -2.014 173.484 175.510 -0.020 0.000 1.100 391 N CA -1.479 51.558 53.050 -0.021 0.000 0.961 391 N CB 1.506 39.980 38.487 -0.021 0.000 1.075 391 N HN -0.091 nan 8.380 nan 0.000 0.478 392 P HA -0.126 nan 4.420 nan 0.000 0.215 392 P C 1.022 178.312 177.300 -0.016 0.000 1.163 392 P CA 1.898 64.989 63.100 -0.015 0.000 0.894 392 P CB 0.183 31.876 31.700 -0.012 0.000 0.791 393 T N -0.990 113.555 114.554 -0.015 0.000 2.867 393 T HA -0.153 4.197 4.350 0.000 0.000 0.268 393 T C 1.710 176.399 174.700 -0.019 0.000 1.057 393 T CA 1.130 63.221 62.100 -0.016 0.000 1.136 393 T CB -0.486 68.373 68.868 -0.014 0.000 0.874 393 T HN 0.312 nan 8.240 nan 0.000 0.466 394 E N 0.872 121.059 120.200 -0.021 0.000 2.046 394 E HA -0.050 4.300 4.350 0.000 0.000 0.190 394 E C 2.506 179.089 176.600 -0.028 0.000 0.982 394 E CA 0.838 57.223 56.400 -0.025 0.000 0.800 394 E CB -0.163 29.521 29.700 -0.027 0.000 0.756 394 E HN 0.440 nan 8.360 nan 0.000 0.449 395 A N 1.241 124.045 122.820 -0.028 0.000 1.940 395 A HA -0.182 4.138 4.320 0.000 0.000 0.219 395 A C 2.096 179.664 177.584 -0.026 0.000 1.176 395 A CA 1.131 53.150 52.037 -0.029 0.000 0.631 395 A CB -0.562 18.422 19.000 -0.025 0.000 0.814 395 A HN 0.356 nan 8.150 nan 0.000 0.446 396 L N -0.177 121.033 121.223 -0.022 0.000 2.465 396 L HA -0.005 4.335 4.340 0.000 0.000 0.224 396 L C 2.206 179.062 176.870 -0.025 0.000 1.145 396 L CA 1.870 56.698 54.840 -0.020 0.000 0.834 396 L CB -0.295 41.754 42.059 -0.016 0.000 0.944 396 L HN 0.292 nan 8.230 nan 0.000 0.451 397 S N -1.942 113.740 115.700 -0.029 0.000 2.425 397 S HA -0.058 4.413 4.470 0.000 0.000 0.225 397 S C 1.962 176.534 174.600 -0.047 0.000 1.024 397 S CA 0.862 59.041 58.200 -0.034 0.000 0.951 397 S CB -0.183 62.998 63.200 -0.032 0.000 0.796 397 S HN 0.257 nan 8.310 nan 0.000 0.498 398 V N 2.884 122.768 119.914 -0.051 0.000 2.277 398 V HA -0.356 3.764 4.120 0.000 0.000 0.253 398 V C 2.712 178.750 176.094 -0.094 0.000 1.067 398 V CA 1.957 64.215 62.300 -0.070 0.000 1.047 398 V CB -1.537 30.252 31.823 -0.058 0.000 0.649 398 V HN 0.555 nan 8.190 nan 0.000 0.447 399 A N -0.000 122.777 122.820 -0.072 0.000 1.877 399 A HA -0.290 4.030 4.320 0.000 0.000 0.218 399 A C 2.346 179.872 177.584 -0.097 0.000 1.301 399 A CA 3.098 55.090 52.037 -0.075 0.000 0.699 399 A CB -1.262 17.715 19.000 -0.038 0.000 0.844 399 A HN 0.349 nan 8.150 nan 0.000 0.464 400 V N 0.229 120.104 119.914 -0.066 0.000 2.317 400 V HA -0.350 3.770 4.120 0.000 0.000 0.251 400 V C 2.594 178.634 176.094 -0.090 0.000 1.065 400 V CA 2.753 65.018 62.300 -0.059 0.000 1.049 400 V CB -0.925 30.874 31.823 -0.039 0.000 0.651 400 V HN 0.801 nan 8.190 nan 0.000 0.450 401 E N -0.070 120.066 120.200 -0.106 0.000 2.072 401 E HA -0.275 4.075 4.350 0.000 0.000 0.191 401 E C 2.301 178.766 176.600 -0.225 0.000 0.985 401 E CA 1.411 57.734 56.400 -0.127 0.000 0.801 401 E CB -0.171 29.468 29.700 -0.102 0.000 0.750 401 E HN 0.714 nan 8.360 nan 0.000 0.452 402 E N -0.605 119.400 120.200 -0.325 0.000 2.209 402 E HA -0.160 4.190 4.350 0.000 0.000 0.196 402 E C 1.822 177.937 176.600 -0.808 0.000 0.993 402 E CA 1.012 57.023 56.400 -0.650 0.000 0.819 402 E CB -0.177 29.095 29.700 -0.713 0.000 0.745 402 E HN 0.394 nan 8.360 nan 0.000 0.477 403 G N 1.081 109.650 108.800 -0.385 0.000 2.434 403 G HA2 -0.220 3.740 3.960 0.000 0.000 0.214 403 G HA3 -0.220 3.740 3.960 0.000 0.000 0.214 403 G C 1.530 176.418 174.900 -0.021 0.000 1.202 403 G CA 0.599 45.625 45.100 -0.123 0.000 0.788 403 G HN 0.171 nan 8.290 nan 0.000 0.539 404 L N 0.989 122.182 121.223 -0.050 0.000 1.989 404 L HA -0.133 4.207 4.340 0.000 0.000 0.211 404 L C 3.447 180.321 176.870 0.007 0.000 1.071 404 L CA 1.240 56.076 54.840 -0.006 0.000 0.749 404 L CB -0.627 41.418 42.059 -0.023 0.000 0.890 404 L HN 0.299 nan 8.230 nan 0.000 0.431 405 A N -0.679 122.100 122.820 -0.069 0.000 2.009 405 A HA -0.252 4.068 4.320 0.000 0.000 0.222 405 A C 1.976 179.614 177.584 0.091 0.000 1.175 405 A CA 1.931 53.938 52.037 -0.050 0.000 0.651 405 A CB -0.787 18.113 19.000 -0.166 0.000 0.815 405 A HN 0.576 nan 8.150 nan 0.000 0.459 406 W N -0.525 120.779 121.300 0.006 0.000 2.494 406 W HA 0.075 4.735 4.660 0.000 0.000 0.286 406 W C 2.399 178.919 176.519 0.002 0.000 1.218 406 W CA 0.448 57.795 57.345 0.003 0.000 1.313 406 W CB -0.866 28.596 29.460 0.003 0.000 1.105 406 W HN 0.490 nan 8.180 nan 0.000 0.561 407 R N 1.505 122.144 120.500 0.233 0.000 2.134 407 R HA -0.190 4.150 4.340 0.000 0.000 0.248 407 R C 0.721 177.080 176.300 0.099 0.000 1.143 407 R CA 1.558 57.737 56.100 0.131 0.000 0.957 407 R CB -0.559 29.794 30.300 0.088 0.000 0.867 407 R HN -0.078 nan 8.270 nan 0.000 0.441 408 K N 1.677 122.135 120.400 0.096 0.000 2.199 408 K HA 0.078 4.398 4.320 0.000 0.000 0.226 408 K C -0.243 176.403 176.600 0.076 0.000 1.237 408 K CA 0.626 56.956 56.287 0.071 0.000 1.170 408 K CB 0.324 32.858 32.500 0.058 0.000 1.418 408 K HN 0.371 nan 8.250 nan 0.000 0.255 409 K N 0.000 120.437 120.400 0.061 0.000 2.780 409 K HA 0.000 4.320 4.320 0.000 0.000 0.191 409 K CA 0.000 56.314 56.287 0.044 0.000 0.838 409 K CB 0.000 32.536 32.500 0.060 0.000 1.064 409 K HN 0.000 nan 8.250 nan 0.000 0.543