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 2e72_1_A DATA FIRST_RESID 363 DATA SEQUENCE GSSGSSGQDG GRKICPRCNA QFRVTEALRG HMCYCCPEMV EYQSGPSSG 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 363 G HA2 0.000 nan 3.960 nan 0.000 0.244 363 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 363 G C 0.000 174.900 174.900 -0.000 0.000 0.946 363 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 364 S N 1.814 117.513 115.700 -0.001 0.000 2.811 364 S HA 0.133 4.603 4.470 -0.000 0.000 0.237 364 S C 0.020 174.619 174.600 -0.002 0.000 1.038 364 S CA -0.432 57.768 58.200 -0.001 0.000 0.881 364 S CB 1.393 64.593 63.200 -0.000 0.000 0.815 364 S HN -0.092 8.217 8.310 -0.001 0.000 0.582 365 S N 1.909 117.607 115.700 -0.002 0.000 2.546 365 S HA -0.087 4.381 4.470 -0.003 0.000 0.290 365 S C 1.338 175.935 174.600 -0.004 0.000 1.290 365 S CA 0.631 58.829 58.200 -0.003 0.000 1.069 365 S CB 0.567 63.765 63.200 -0.003 0.000 0.846 365 S HN -0.169 8.140 8.310 -0.002 0.000 0.495 366 G N 7.547 116.344 108.800 -0.005 0.000 2.134 366 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.225 366 G HA3 -0.185 3.771 3.960 -0.008 0.000 0.225 366 G C -0.832 174.064 174.900 -0.007 0.000 1.944 366 G CA -0.426 44.670 45.100 -0.007 0.000 1.512 366 G HN 0.305 8.592 8.290 -0.004 0.000 0.493 367 S N 4.891 120.587 115.700 -0.007 0.000 2.714 367 S HA -0.159 4.306 4.470 -0.009 0.000 0.318 367 S C 0.225 174.822 174.600 -0.005 0.000 1.219 367 S CA 0.113 58.309 58.200 -0.007 0.000 1.175 367 S CB 0.139 63.336 63.200 -0.006 0.000 0.961 367 S HN 0.192 8.497 8.310 -0.007 0.000 0.518 368 S N 4.993 120.690 115.700 -0.005 0.000 2.898 368 S HA -0.150 4.318 4.470 -0.003 0.000 0.324 368 S C 0.086 174.685 174.600 -0.002 0.000 1.171 368 S CA 0.468 58.666 58.200 -0.003 0.000 1.288 368 S CB -0.669 62.529 63.200 -0.004 0.000 1.490 368 S HN 0.234 8.540 8.310 -0.007 0.000 0.570 369 G N 4.448 113.247 108.800 -0.001 0.000 3.292 369 G HA2 -0.366 3.594 3.960 0.001 0.000 0.636 369 G HA3 -0.366 3.594 3.960 0.001 0.000 0.636 369 G C -1.422 173.479 174.900 0.002 0.000 1.069 369 G CA -0.382 44.718 45.100 0.001 0.000 0.890 369 G HN -0.177 8.102 8.290 -0.001 0.010 0.427 370 Q N 2.016 121.818 119.800 0.003 0.000 2.315 370 Q HA -0.103 4.240 4.340 0.004 0.000 0.289 370 Q C -0.293 175.712 176.000 0.007 0.000 1.044 370 Q CA 0.191 55.997 55.803 0.005 0.000 0.920 370 Q CB 0.949 29.690 28.738 0.005 0.000 1.214 370 Q HN -0.046 8.225 8.270 0.003 0.000 0.392 371 D N 3.917 124.323 120.400 0.010 0.000 2.256 371 D HA 0.119 4.766 4.640 0.012 0.000 0.250 371 D C 0.212 176.521 176.300 0.015 0.000 1.093 371 D CA -0.242 53.766 54.000 0.014 0.000 0.882 371 D CB 0.841 41.652 40.800 0.018 0.000 1.185 371 D HN 0.072 8.448 8.370 0.009 0.000 0.437 372 G N -1.674 107.135 108.800 0.015 0.000 2.503 372 G HA2 -0.013 3.955 3.960 0.014 0.000 0.257 372 G HA3 -0.013 3.955 3.960 0.013 0.000 0.257 372 G C 0.561 175.472 174.900 0.018 0.000 1.214 372 G CA -0.191 44.918 45.100 0.015 0.000 0.839 372 G HN 0.077 8.375 8.290 0.014 0.000 0.559 373 G N -0.066 108.745 108.800 0.018 0.000 2.350 373 G HA2 -0.304 3.667 3.960 0.019 0.000 0.298 373 G HA3 -0.304 3.668 3.960 0.019 0.000 0.298 373 G C 0.183 175.098 174.900 0.027 0.000 1.037 373 G CA 0.089 45.201 45.100 0.020 0.000 1.074 373 G HN 0.088 8.387 8.290 0.016 0.000 0.511 374 R N -0.783 119.733 120.500 0.028 0.000 3.252 374 R HA -0.367 3.997 4.340 0.039 0.000 0.333 374 R C -0.493 175.834 176.300 0.046 0.000 0.722 374 R CA 0.695 56.816 56.100 0.036 0.000 1.078 374 R CB -0.166 30.152 30.300 0.032 0.000 0.898 374 R HN -0.127 8.157 8.270 0.023 0.000 0.379 375 K N 6.381 126.817 120.400 0.060 0.000 2.264 375 K HA 0.136 4.487 4.320 0.050 0.000 0.277 375 K C -1.372 175.300 176.600 0.120 0.000 1.067 375 K CA -0.776 55.551 56.287 0.068 0.000 0.900 375 K CB 0.323 32.853 32.500 0.051 0.000 1.124 375 K HN 0.312 8.601 8.250 0.064 0.000 0.469 376 I N 0.939 121.575 120.570 0.110 0.000 2.582 376 I HA 0.220 4.551 4.170 0.268 0.000 0.292 376 I C -0.009 176.193 176.117 0.141 0.000 1.066 376 I CA -2.290 59.108 61.300 0.164 0.000 1.053 376 I CB 3.392 41.464 38.000 0.120 0.000 1.241 376 I HN 0.044 8.300 8.210 0.076 0.000 0.421 377 C N 8.645 128.075 119.300 0.216 0.000 2.651 377 C HA 0.224 4.742 4.460 0.096 0.000 0.410 377 C C 0.082 175.148 174.990 0.126 0.000 1.372 377 C CA -2.326 56.796 59.018 0.173 0.000 1.707 377 C CB -0.527 27.406 27.740 0.322 0.000 2.501 377 C HN 0.802 9.246 8.230 0.356 0.000 0.598 378 P HA 0.000 4.454 4.420 0.057 0.000 0.239 378 P C -0.965 176.368 177.300 0.055 0.000 1.184 378 P CA 1.311 64.445 63.100 0.056 0.000 0.760 378 P CB -0.165 31.557 31.700 0.036 0.000 0.884 379 R N -0.963 119.580 120.500 0.072 0.000 1.966 379 R HA 0.026 4.394 4.340 0.046 0.000 0.191 379 R C 1.198 177.550 176.300 0.087 0.000 1.542 379 R CA 1.122 57.261 56.100 0.064 0.000 1.210 379 R CB 0.885 31.213 30.300 0.046 0.000 1.039 379 R HN -0.315 7.897 8.270 0.093 0.113 0.476 380 C N -4.612 114.770 119.300 0.136 0.000 2.485 380 C HA 0.249 4.770 4.460 0.102 0.000 0.278 380 C C 0.013 175.079 174.990 0.126 0.000 1.356 380 C CA -0.383 58.720 59.018 0.143 0.000 1.747 380 C CB 0.917 28.787 27.740 0.217 0.000 2.001 380 C HN -0.070 8.261 8.230 0.168 0.000 0.501 381 N N -1.021 117.774 118.700 0.159 0.000 2.771 381 N HA -0.431 4.554 4.740 0.147 -0.156 0.249 381 N C -1.104 174.464 175.510 0.096 0.000 1.069 381 N CA 0.451 53.576 53.050 0.125 0.000 0.688 381 N CB -2.375 36.156 38.487 0.073 0.000 0.928 381 N HN -0.140 8.360 8.380 0.199 0.000 0.551 382 A N -1.328 121.582 122.820 0.150 0.000 2.239 382 A HA 0.119 4.362 4.320 -0.129 0.000 0.303 382 A C -1.973 175.477 177.584 -0.224 0.000 1.114 382 A CA -0.407 51.565 52.037 -0.109 0.000 0.871 382 A CB 2.162 20.964 19.000 -0.329 0.000 1.201 382 A HN -0.117 8.229 8.150 0.326 0.000 0.506 383 Q N -2.024 117.434 119.800 -0.569 0.000 2.333 383 Q HA 0.167 4.423 4.340 -0.140 0.000 0.265 383 Q C -0.751 174.815 176.000 -0.722 0.000 0.989 383 Q CA -0.551 55.007 55.803 -0.408 0.000 0.842 383 Q CB 0.956 29.551 28.738 -0.237 0.000 1.262 383 Q HN -0.003 7.872 8.270 -0.658 0.000 0.451 384 F N 4.412 124.333 119.950 -0.049 0.000 2.588 384 F HA 0.248 4.739 4.527 -0.060 0.000 0.314 384 F C -0.273 175.511 175.800 -0.027 0.000 1.069 384 F CA -0.486 57.486 58.000 -0.047 0.000 0.931 384 F CB 1.433 40.406 39.000 -0.045 0.000 1.260 384 F HN 0.429 8.828 8.300 0.165 0.000 0.465 385 R N 0.357 120.949 120.500 0.154 0.000 2.119 385 R HA 0.195 4.577 4.340 0.071 0.000 0.202 385 R C -0.491 175.855 176.300 0.077 0.000 1.114 385 R CA 0.266 56.415 56.100 0.082 0.000 1.089 385 R CB 0.659 30.983 30.300 0.039 0.000 1.000 385 R HN 0.322 8.693 8.270 0.167 0.000 0.487 386 V N -1.522 118.440 119.914 0.079 0.000 2.644 386 V HA 0.259 4.399 4.120 0.034 0.000 0.295 386 V C 0.838 176.953 176.094 0.036 0.000 1.053 386 V CA -2.244 60.084 62.300 0.047 0.000 0.987 386 V CB 0.605 32.448 31.823 0.035 0.000 1.006 386 V HN -0.541 7.708 8.190 0.098 0.000 0.472 387 T N 3.571 118.129 114.554 0.007 0.000 3.035 387 T HA -0.295 4.037 4.350 -0.030 0.000 0.268 387 T C 1.512 176.188 174.700 -0.041 0.000 1.109 387 T CA 2.886 64.972 62.100 -0.022 0.000 1.119 387 T CB 0.097 68.950 68.868 -0.024 0.000 0.900 387 T HN 0.406 8.650 8.240 0.007 0.000 0.503 388 E N 1.006 121.193 120.200 -0.021 0.000 2.015 388 E HA -0.186 4.142 4.350 -0.037 0.000 0.191 388 E C 1.446 178.030 176.600 -0.026 0.000 0.991 388 E CA 3.042 59.428 56.400 -0.024 0.000 0.802 388 E CB -0.296 29.398 29.700 -0.010 0.000 0.759 388 E HN 0.233 8.536 8.360 -0.006 0.054 0.447 389 A N -0.980 121.842 122.820 0.004 0.000 1.884 389 A HA -0.249 4.098 4.320 0.045 0.000 0.219 389 A C 2.205 179.729 177.584 -0.100 0.000 1.197 389 A CA 2.848 54.905 52.037 0.034 0.000 0.637 389 A CB -1.061 18.055 19.000 0.193 0.000 0.827 389 A HN 0.093 8.259 8.150 0.026 0.000 0.450 390 L N -2.808 118.243 121.223 -0.287 0.000 2.012 390 L HA -0.479 3.385 4.340 -0.794 0.000 0.210 390 L C 2.452 179.206 176.870 -0.193 0.000 1.073 390 L CA 2.914 57.475 54.840 -0.465 0.000 0.748 390 L CB -0.480 41.323 42.059 -0.426 0.000 0.891 390 L HN -0.657 7.458 8.230 -0.193 0.000 0.431 391 R N -1.655 118.772 120.500 -0.121 0.000 2.136 391 R HA -0.443 3.848 4.340 -0.082 0.000 0.242 391 R C 2.508 178.787 176.300 -0.036 0.000 1.131 391 R CA 3.169 59.223 56.100 -0.077 0.000 0.937 391 R CB -0.813 29.446 30.300 -0.068 0.000 0.863 391 R HN -0.340 7.859 8.270 -0.118 0.000 0.435 392 G N -3.205 105.585 108.800 -0.016 0.000 2.454 392 G HA2 -0.228 3.782 3.960 0.083 0.000 0.214 392 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.214 392 G C 0.908 175.829 174.900 0.035 0.000 1.217 392 G CA 1.603 46.717 45.100 0.022 0.000 0.799 392 G HN -0.190 8.082 8.290 -0.030 0.000 0.538 393 H N 3.865 122.889 119.070 -0.077 0.000 2.330 393 H HA -0.449 4.085 4.556 -0.036 0.000 0.290 393 H C 2.235 177.566 175.328 0.005 0.000 1.111 393 H CA 3.733 59.756 56.048 -0.042 0.000 1.226 393 H CB -0.019 29.718 29.762 -0.041 0.000 1.355 393 H HN -0.007 8.321 8.280 0.080 0.000 0.485 394 M N -1.366 118.057 119.600 -0.295 0.000 2.064 394 M HA -0.376 3.812 4.480 -0.487 0.000 0.260 394 M C 2.638 178.868 176.300 -0.117 0.000 1.073 394 M CA 3.892 59.018 55.300 -0.290 0.000 1.124 394 M CB -0.870 31.635 32.600 -0.159 0.000 1.326 394 M HN 0.295 8.391 8.290 -0.129 0.117 0.410 395 C N -1.703 117.594 119.300 -0.005 0.000 2.382 395 C HA -0.417 4.032 4.460 -0.017 0.000 0.274 395 C C 1.975 176.982 174.990 0.029 0.000 1.180 395 C CA 4.773 63.817 59.018 0.043 0.000 1.799 395 C CB -0.771 27.050 27.740 0.135 0.000 2.094 395 C HN -0.268 7.957 8.230 -0.008 0.000 0.468 396 Y N -2.205 118.031 120.300 -0.107 0.000 2.205 396 Y HA -0.178 4.337 4.550 -0.058 0.000 0.292 396 Y C 2.134 177.966 175.900 -0.113 0.000 1.119 396 Y CA 2.550 60.600 58.100 -0.084 0.000 1.117 396 Y CB -0.501 37.929 38.460 -0.051 0.000 1.037 396 Y HN -0.462 8.035 8.280 0.380 0.011 0.510 397 C N -1.105 118.181 119.300 -0.023 0.000 2.359 397 C HA -0.353 4.092 4.460 -0.025 0.000 0.277 397 C C -0.317 174.619 174.990 -0.089 0.000 1.192 397 C CA 2.125 61.070 59.018 -0.123 0.000 1.759 397 C CB -0.134 27.341 27.740 -0.441 0.000 2.038 397 C HN 0.197 8.291 8.230 -0.065 0.097 0.448 398 C N -1.465 117.761 119.300 -0.124 0.000 2.647 398 C HA 0.388 4.819 4.460 -0.049 0.000 0.273 398 C C -2.427 172.525 174.990 -0.064 0.000 1.088 398 C CA -3.306 55.669 59.018 -0.071 0.000 1.529 398 C CB 1.361 29.067 27.740 -0.055 0.000 1.810 398 C HN -0.015 7.994 8.230 -0.198 0.102 0.422 399 P HA 0.051 4.483 4.420 -0.057 -0.046 0.239 399 P C -0.636 176.641 177.300 -0.039 0.000 1.184 399 P CA 0.531 63.596 63.100 -0.057 0.000 0.760 399 P CB 0.108 31.761 31.700 -0.079 0.000 0.884 400 E N -2.374 117.807 120.200 -0.031 0.000 2.001 400 E HA -0.248 4.090 4.350 -0.019 0.000 0.193 400 E C 1.139 177.731 176.600 -0.013 0.000 0.994 400 E CA 1.412 57.800 56.400 -0.020 0.000 0.815 400 E CB -0.580 29.111 29.700 -0.015 0.000 0.770 400 E HN -0.396 7.841 8.360 -0.034 0.103 0.453 401 M N -0.752 118.840 119.600 -0.013 0.000 2.065 401 M HA -0.313 4.167 4.480 0.000 0.000 0.259 401 M C 1.167 177.467 176.300 0.001 0.000 1.071 401 M CA 2.964 58.261 55.300 -0.005 0.000 1.109 401 M CB 0.798 33.393 32.600 -0.008 0.000 1.313 401 M HN -0.413 7.866 8.290 -0.017 0.000 0.408 402 V N 1.445 121.354 119.914 -0.009 0.000 2.725 402 V HA -0.307 3.817 4.120 0.006 0.000 0.283 402 V C -1.208 174.902 176.094 0.026 0.000 0.977 402 V CA 2.365 64.666 62.300 0.002 0.000 1.184 402 V CB -0.335 31.479 31.823 -0.015 0.000 0.863 402 V HN -0.224 7.952 8.190 -0.023 0.000 0.459 403 E N 6.565 126.802 120.200 0.061 0.000 2.263 403 E HA 0.227 4.615 4.350 0.063 0.000 0.268 403 E C -1.379 175.328 176.600 0.178 0.000 0.884 403 E CA -0.802 55.646 56.400 0.080 0.000 0.766 403 E CB 1.832 31.556 29.700 0.041 0.000 1.196 403 E HN -0.081 8.321 8.360 0.069 0.000 0.416 404 Y N 2.748 123.039 120.300 -0.014 0.000 2.521 404 Y HA 0.008 4.552 4.550 -0.010 0.000 0.332 404 Y C -1.298 174.596 175.900 -0.011 0.000 1.121 404 Y CA -0.625 57.469 58.100 -0.011 0.000 1.037 404 Y CB 1.804 40.258 38.460 -0.010 0.000 1.330 404 Y HN 0.113 8.478 8.280 0.140 0.000 0.452 405 Q N 4.360 123.953 119.800 -0.345 0.000 2.300 405 Q HA 0.090 4.371 4.340 -0.099 0.000 0.262 405 Q C -0.315 175.663 176.000 -0.036 0.000 1.109 405 Q CA 0.683 56.374 55.803 -0.187 0.000 0.905 405 Q CB 0.383 28.966 28.738 -0.258 0.000 1.280 405 Q HN 0.355 8.128 8.270 -0.827 0.000 0.426 406 S N 3.572 119.289 115.700 0.029 0.000 2.748 406 S HA 0.061 4.589 4.470 0.097 0.000 0.241 406 S C -0.109 174.506 174.600 0.025 0.000 1.064 406 S CA -0.234 58.003 58.200 0.062 0.000 0.892 406 S CB 1.013 64.256 63.200 0.070 0.000 0.810 406 S HN 0.535 8.852 8.310 0.012 0.000 0.555 407 G N 2.396 111.201 108.800 0.009 0.000 2.408 407 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.682 407 G HA3 -0.125 3.837 3.960 0.003 0.000 0.682 407 G C -2.372 172.529 174.900 0.002 0.000 1.303 407 G CA -0.825 44.276 45.100 0.001 0.000 0.966 407 G HN -0.229 8.066 8.290 0.007 0.000 0.560 408 P HA 0.153 4.571 4.420 -0.002 0.000 0.274 408 P C -0.998 176.297 177.300 -0.008 0.000 1.260 408 P CA -0.782 62.316 63.100 -0.004 0.000 0.793 408 P CB 0.859 32.557 31.700 -0.003 0.000 1.048 409 S N -0.882 114.811 115.700 -0.010 0.000 2.738 409 S HA 0.093 4.553 4.470 -0.017 0.000 0.284 409 S C -0.274 174.319 174.600 -0.012 0.000 1.146 409 S CA -0.717 57.474 58.200 -0.014 0.000 0.997 409 S CB 0.822 64.012 63.200 -0.017 0.000 1.081 409 S HN -0.200 8.105 8.310 -0.009 0.000 0.553 410 S N -0.165 115.527 115.700 -0.014 0.000 2.549 410 S HA 0.079 4.543 4.470 -0.011 0.000 0.279 410 S C 0.409 175.002 174.600 -0.010 0.000 1.321 410 S CA -0.101 58.092 58.200 -0.012 0.000 1.054 410 S CB 0.395 63.587 63.200 -0.013 0.000 0.899 410 S HN -0.080 8.220 8.310 -0.016 0.000 0.497 411 G N 0.000 108.795 108.800 -0.008 0.000 5.446 411 G HA2 0.000 nan 3.960 nan 0.000 0.244 411 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 411 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 411 G HN 0.000 8.285 8.290 -0.008 0.000 0.925