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 2rr3_1_B DATA FIRST_RESID 339 DATA SEQUENCE PLGSDHWGKG DMSDEDDENE FFDAPEIITM PENLGHKRTG SHHH 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 339 P HA 0.000 4.405 4.420 -0.024 0.000 0.216 339 P C 0.000 177.268 177.300 -0.054 0.000 1.155 339 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 339 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 340 L N 1.739 122.913 121.223 -0.082 0.000 2.439 340 L HA 0.091 4.368 4.340 -0.104 0.000 0.261 340 L C -0.220 176.537 176.870 -0.188 0.000 1.153 340 L CA 0.324 55.089 54.840 -0.125 0.000 0.808 340 L CB 0.150 42.126 42.059 -0.138 0.000 1.126 340 L HN -0.149 8.034 8.230 -0.078 0.000 0.460 341 G N 0.899 109.552 108.800 -0.245 0.000 2.328 341 G HA2 -0.082 3.526 3.960 -0.693 0.000 0.299 341 G HA3 -0.082 3.723 3.960 -0.259 0.000 0.299 341 G C -2.558 172.175 174.900 -0.279 0.000 1.435 341 G CA -0.444 44.428 45.100 -0.379 0.000 0.865 341 G HN -0.097 8.073 8.290 -0.200 0.000 0.601 342 S N -2.021 113.489 115.700 -0.317 0.000 2.667 342 S HA 0.302 4.756 4.470 -0.026 0.000 0.292 342 S C -0.261 174.468 174.600 0.215 0.000 1.126 342 S CA -1.016 57.157 58.200 -0.044 0.000 0.881 342 S CB 3.218 66.393 63.200 -0.041 0.000 1.132 342 S HN -0.157 7.776 8.310 -0.628 0.000 0.492 343 D N 0.101 120.623 120.400 0.203 0.000 2.224 343 D HA -0.088 4.670 4.640 0.197 0.000 0.205 343 D C 0.036 176.526 176.300 0.318 0.000 0.965 343 D CA 2.210 56.342 54.000 0.219 0.000 0.852 343 D CB 0.552 41.434 40.800 0.137 0.000 0.947 343 D HN 0.122 8.574 8.370 0.137 0.000 0.494 344 H N -0.893 118.323 119.070 0.243 0.000 3.096 344 H HA 0.166 4.798 4.556 0.125 0.000 0.335 344 H C -1.795 173.715 175.328 0.303 0.000 0.990 344 H CA -0.208 55.956 56.048 0.193 0.000 1.393 344 H CB 0.469 30.288 29.762 0.095 0.000 1.742 344 H HN -0.320 8.185 8.280 0.375 0.000 0.501 345 W N 3.142 124.461 121.300 0.031 0.000 2.895 345 W HA 0.104 4.660 4.660 -0.173 0.000 0.377 345 W C -0.905 175.605 176.519 -0.014 0.000 1.191 345 W CA -0.877 56.428 57.345 -0.065 0.000 1.179 345 W CB 1.034 30.488 29.460 -0.011 0.000 1.469 345 W HN -0.252 8.020 8.180 0.154 0.000 0.577 346 G N -0.447 108.419 108.800 0.109 0.000 2.149 346 G HA2 -0.350 3.683 3.960 0.121 0.000 0.235 346 G HA3 -0.350 3.364 3.960 -0.410 0.000 0.235 346 G C -0.181 174.678 174.900 -0.068 0.000 1.018 346 G CA 0.192 45.248 45.100 -0.073 0.000 0.728 346 G HN 0.246 8.754 8.290 0.364 0.000 0.508 347 K N -0.111 120.270 120.400 -0.033 0.000 2.180 347 K HA -0.096 4.210 4.320 -0.024 0.000 0.251 347 K C 0.172 176.777 176.600 0.009 0.000 1.014 347 K CA 0.201 56.474 56.287 -0.023 0.000 0.913 347 K CB 0.610 33.082 32.500 -0.046 0.000 1.008 347 K HN -0.133 8.106 8.250 -0.017 0.000 0.490 348 G N 0.902 109.706 108.800 0.007 0.000 3.322 348 G HA2 -0.131 3.832 3.960 0.004 0.000 0.686 348 G HA3 -0.131 3.841 3.960 0.020 0.000 0.686 348 G C -2.063 172.849 174.900 0.019 0.000 1.015 348 G CA -0.768 44.340 45.100 0.013 0.000 0.826 348 G HN -0.107 8.184 8.290 0.002 0.000 0.538 349 D N 3.222 123.628 120.400 0.009 0.000 2.665 349 D HA 0.033 4.690 4.640 0.028 0.000 0.287 349 D C 0.151 176.452 176.300 0.002 0.000 1.266 349 D CA -0.504 53.503 54.000 0.013 0.000 0.830 349 D CB 1.306 42.111 40.800 0.009 0.000 1.356 349 D HN -0.099 8.272 8.370 0.001 0.000 0.437 350 M N -1.433 118.171 119.600 0.006 0.000 2.856 350 M HA -0.254 4.230 4.480 0.007 0.000 0.189 350 M C -0.880 175.414 176.300 -0.010 0.000 0.612 350 M CA 0.871 56.171 55.300 0.001 0.000 0.673 350 M CB -1.116 31.484 32.600 0.000 0.000 2.440 350 M HN 0.199 8.498 8.290 0.016 0.000 0.437 351 S N -0.312 115.373 115.700 -0.025 0.000 2.565 351 S HA 0.024 4.472 4.470 -0.037 0.000 0.274 351 S C -0.686 173.885 174.600 -0.047 0.000 1.309 351 S CA 0.028 58.200 58.200 -0.047 0.000 1.043 351 S CB 0.769 63.919 63.200 -0.084 0.000 0.939 351 S HN -0.444 7.795 8.310 -0.023 0.057 0.504 352 D N 3.458 123.833 120.400 -0.041 0.000 2.591 352 D HA 0.096 4.712 4.640 -0.039 0.000 0.222 352 D C -1.821 174.461 176.300 -0.030 0.000 1.360 352 D CA 0.651 54.632 54.000 -0.031 0.000 0.967 352 D CB 1.287 42.079 40.800 -0.013 0.000 1.456 352 D HN 0.027 8.374 8.370 -0.038 0.000 0.588 353 E N 3.079 123.258 120.200 -0.035 0.000 2.433 353 E HA 0.139 4.478 4.350 -0.018 0.000 0.278 353 E C -1.556 175.032 176.600 -0.020 0.000 0.976 353 E CA -0.895 55.490 56.400 -0.026 0.000 0.793 353 E CB 2.536 32.218 29.700 -0.030 0.000 1.311 353 E HN 0.198 8.532 8.360 -0.044 0.000 0.460 354 D N 0.872 121.265 120.400 -0.012 0.000 2.348 354 D HA -0.034 4.601 4.640 -0.008 0.000 0.253 354 D C -0.880 175.416 176.300 -0.006 0.000 1.161 354 D CA 0.741 54.736 54.000 -0.007 0.000 0.876 354 D CB 0.467 41.266 40.800 -0.003 0.000 1.160 354 D HN 0.041 8.406 8.370 -0.010 0.000 0.459 355 D N 3.686 124.081 120.400 -0.009 0.000 2.803 355 D HA 0.090 4.733 4.640 0.006 0.000 0.218 355 D C -0.467 175.819 176.300 -0.023 0.000 1.245 355 D CA -0.184 53.811 54.000 -0.009 0.000 0.821 355 D CB 2.597 43.387 40.800 -0.017 0.000 1.626 355 D HN 0.039 8.403 8.370 -0.011 0.000 0.487 356 E N 1.509 121.695 120.200 -0.024 0.000 2.153 356 E HA -0.238 4.097 4.350 -0.025 0.000 0.194 356 E C -0.243 176.310 176.600 -0.078 0.000 0.988 356 E CA 1.825 58.202 56.400 -0.037 0.000 0.811 356 E CB 0.084 29.772 29.700 -0.020 0.000 0.746 356 E HN 0.251 8.608 8.360 -0.004 0.000 0.466 357 N N -2.933 115.682 118.700 -0.143 0.000 2.008 357 N HA -0.015 4.654 4.740 -0.119 0.000 0.228 357 N C -0.878 174.527 175.510 -0.176 0.000 1.375 357 N CA -0.355 52.577 53.050 -0.196 0.000 0.856 357 N CB 2.006 40.296 38.487 -0.328 0.000 1.096 357 N HN -0.329 8.301 8.380 -0.153 -0.342 0.489 358 E N 0.460 120.565 120.200 -0.158 0.000 5.927 358 E HA -0.323 3.968 4.350 -0.098 0.000 0.230 358 E C -1.315 175.248 176.600 -0.061 0.000 1.566 358 E CA 0.934 57.284 56.400 -0.083 0.000 1.286 358 E CB -0.918 28.807 29.700 0.042 0.000 0.975 358 E HN -0.053 8.608 8.360 -0.179 -0.409 0.314 359 F N 3.854 123.807 119.950 0.005 0.000 2.412 359 F HA -0.027 4.614 4.527 0.189 0.000 0.348 359 F C -0.135 175.609 175.800 -0.093 0.000 1.102 359 F CA 0.802 58.835 58.000 0.055 0.000 1.196 359 F CB 0.597 39.607 39.000 0.017 0.000 1.144 359 F HN -0.093 8.254 8.300 0.078 0.000 0.541 360 F N 0.743 120.831 119.950 0.230 0.000 2.556 360 F HA 0.225 4.816 4.527 0.107 0.000 0.327 360 F C 0.661 176.532 175.800 0.118 0.000 1.059 360 F CA -0.961 57.118 58.000 0.132 0.000 0.953 360 F CB 2.793 41.848 39.000 0.092 0.000 1.227 360 F HN -0.019 8.672 8.300 0.653 0.000 0.478 361 D N 3.875 124.425 120.400 0.250 0.000 2.346 361 D HA -0.106 4.599 4.640 0.109 0.000 0.248 361 D C -0.325 176.063 176.300 0.148 0.000 1.173 361 D CA -0.562 53.527 54.000 0.148 0.000 0.878 361 D CB -0.650 40.210 40.800 0.100 0.000 0.919 361 D HN 0.428 8.951 8.370 0.254 0.000 0.513 362 A N -0.042 122.886 122.820 0.180 0.000 1.978 362 A HA -0.270 4.134 4.320 0.139 0.000 0.260 362 A C -1.920 175.732 177.584 0.114 0.000 1.340 362 A CA -0.466 51.652 52.037 0.135 0.000 0.740 362 A CB -1.428 17.636 19.000 0.107 0.000 1.189 362 A HN -0.604 7.556 8.150 0.243 0.136 0.299 363 P HA 0.007 4.559 4.420 0.219 0.000 0.269 363 P C 0.253 177.583 177.300 0.050 0.000 1.217 363 P CA -0.767 62.438 63.100 0.176 0.000 0.783 363 P CB 1.002 32.880 31.700 0.298 0.000 0.898 364 E N 0.086 120.255 120.200 -0.052 0.000 2.077 364 E HA -0.226 4.060 4.350 -0.106 0.000 0.193 364 E C 0.131 176.609 176.600 -0.204 0.000 0.989 364 E CA 1.602 57.895 56.400 -0.178 0.000 0.800 364 E CB 0.444 29.947 29.700 -0.328 0.000 0.746 364 E HN 0.052 8.401 8.360 -0.019 0.000 0.452 365 I N -3.327 117.076 120.570 -0.280 0.000 2.918 365 I HA 0.018 4.134 4.170 -0.091 0.000 0.301 365 I C -2.350 173.745 176.117 -0.037 0.000 1.312 365 I CA -1.345 59.856 61.300 -0.165 0.000 1.007 365 I CB 3.018 40.900 38.000 -0.197 0.000 1.281 365 I HN -0.711 7.251 8.210 -0.413 0.000 0.440 366 I N 4.656 125.243 120.570 0.029 0.000 2.416 366 I HA 0.183 4.454 4.170 0.168 0.000 0.288 366 I C -0.873 175.314 176.117 0.117 0.000 1.051 366 I CA 0.695 62.052 61.300 0.096 0.000 1.375 366 I CB 0.268 38.297 38.000 0.047 0.000 1.407 366 I HN 0.284 8.493 8.210 -0.003 0.000 0.516 367 T N 9.609 124.282 114.554 0.197 0.000 2.989 367 T HA 0.094 4.515 4.350 0.118 0.000 0.250 367 T C -0.467 174.294 174.700 0.102 0.000 0.981 367 T CA 1.212 63.414 62.100 0.170 0.000 0.980 367 T CB 0.574 69.615 68.868 0.288 0.000 1.133 367 T HN 0.587 8.988 8.240 0.269 0.000 0.489 368 M N 1.776 121.426 119.600 0.083 0.000 2.066 368 M HA 0.411 4.907 4.480 0.027 0.000 0.264 368 M C -2.210 174.100 176.300 0.016 0.000 0.886 368 M CA -2.823 52.497 55.300 0.033 0.000 0.810 368 M CB -0.268 32.338 32.600 0.010 0.000 1.451 368 M HN -0.401 7.957 8.290 0.113 0.000 0.373 369 P HA 0.002 4.412 4.420 -0.016 0.000 0.269 369 P C -0.331 176.958 177.300 -0.020 0.000 1.215 369 P CA -0.327 62.767 63.100 -0.010 0.000 0.780 369 P CB 0.530 32.224 31.700 -0.009 0.000 0.898 370 E N 0.567 120.747 120.200 -0.034 0.000 3.287 370 E HA -0.396 3.927 4.350 -0.045 0.000 0.405 370 E C -0.944 175.641 176.600 -0.026 0.000 1.541 370 E CA 2.407 58.787 56.400 -0.034 0.000 1.405 370 E CB -0.756 28.928 29.700 -0.026 0.000 1.576 370 E HN 0.741 9.073 8.360 -0.046 0.000 0.474 371 N N -0.236 118.450 118.700 -0.023 0.000 2.708 371 N HA 0.008 4.733 4.740 -0.025 0.000 0.257 371 N C -1.498 173.990 175.510 -0.038 0.000 1.373 371 N CA -0.648 52.386 53.050 -0.026 0.000 0.843 371 N CB 1.072 39.547 38.487 -0.021 0.000 1.503 371 N HN -0.155 8.211 8.380 -0.023 0.000 0.504 372 L N -0.669 120.523 121.223 -0.052 0.000 2.472 372 L HA 0.226 4.529 4.340 -0.062 0.000 0.260 372 L C 0.499 177.296 176.870 -0.123 0.000 1.209 372 L CA 0.731 55.525 54.840 -0.077 0.000 0.817 372 L CB 0.277 42.289 42.059 -0.079 0.000 1.106 372 L HN 0.259 8.460 8.230 -0.048 0.000 0.479 373 G N -1.265 107.436 108.800 -0.165 0.000 2.600 373 G HA2 0.079 3.783 3.960 -0.427 0.000 0.293 373 G HA3 0.079 3.956 3.960 -0.139 0.000 0.293 373 G C -0.941 173.791 174.900 -0.280 0.000 1.408 373 G CA 0.124 45.067 45.100 -0.261 0.000 0.782 373 G HN -0.285 7.927 8.290 -0.130 0.000 0.482 374 H N -1.570 117.501 119.070 0.001 0.000 2.548 374 H HA 0.121 4.676 4.556 -0.001 0.000 0.268 374 H C 0.244 175.575 175.328 0.004 0.000 0.975 374 H CA 0.019 56.067 56.048 -0.001 0.000 1.195 374 H CB 0.535 30.292 29.762 -0.009 0.000 1.397 374 H HN -0.142 8.031 8.280 -0.178 0.000 0.572 375 K N 1.554 122.006 120.400 0.087 0.000 2.412 375 K HA -0.115 4.251 4.320 0.076 0.000 0.284 375 K C 0.008 176.635 176.600 0.045 0.000 1.046 375 K CA 0.276 56.601 56.287 0.063 0.000 0.999 375 K CB -0.048 32.480 32.500 0.046 0.000 0.941 375 K HN -0.431 7.803 8.250 0.059 0.051 0.474 376 R N 5.351 125.882 120.500 0.051 0.000 2.566 376 R HA 0.117 4.476 4.340 0.032 0.000 0.271 376 R C -1.410 174.918 176.300 0.046 0.000 1.071 376 R CA -0.260 55.865 56.100 0.042 0.000 0.915 376 R CB 2.006 32.333 30.300 0.045 0.000 1.228 376 R HN 0.331 8.638 8.270 0.061 0.000 0.449 377 T N 0.920 115.497 114.554 0.037 0.000 3.626 377 T HA -0.299 4.068 4.350 0.028 0.000 0.393 377 T C 0.236 174.961 174.700 0.041 0.000 0.765 377 T CA 0.399 62.521 62.100 0.036 0.000 2.006 377 T CB -0.692 68.199 68.868 0.039 0.000 1.739 377 T HN 0.275 8.533 8.240 0.030 0.000 0.720 378 G N 0.622 109.444 108.800 0.036 0.000 2.488 378 G HA2 -0.269 3.710 3.960 0.031 0.000 0.237 378 G HA3 -0.269 3.713 3.960 0.037 0.000 0.237 378 G C -2.096 172.839 174.900 0.058 0.000 1.209 378 G CA -0.563 44.561 45.100 0.040 0.000 0.929 378 G HN -0.141 8.168 8.290 0.032 0.000 0.578 379 S N -0.163 115.584 115.700 0.078 0.000 2.564 379 S HA 0.055 4.586 4.470 0.101 0.000 0.274 379 S C 0.304 175.014 174.600 0.184 0.000 1.124 379 S CA -1.355 56.911 58.200 0.110 0.000 0.869 379 S CB 1.233 64.488 63.200 0.091 0.000 1.105 379 S HN -0.226 8.128 8.310 0.074 0.000 0.472 380 H N 4.922 124.038 119.070 0.077 0.000 1.452 380 H HA -0.388 4.217 4.556 0.082 0.000 0.090 380 H C -1.016 174.425 175.328 0.188 0.000 1.001 380 H CA 2.088 58.199 56.048 0.105 0.000 1.901 380 H CB -0.202 29.612 29.762 0.085 0.000 2.257 380 H HN 0.492 8.887 8.280 0.192 0.000 0.961 381 H N 0.332 119.250 119.070 -0.253 0.000 2.741 381 H HA -0.138 4.343 4.556 -0.126 0.000 0.305 381 H C -0.497 174.697 175.328 -0.224 0.000 1.169 381 H CA 0.325 56.267 56.048 -0.176 0.000 1.144 381 H CB -1.214 28.534 29.762 -0.024 0.000 1.397 381 H HN -0.040 8.265 8.280 0.043 0.000 0.409 382 H N 0.000 118.696 119.070 -0.623 0.000 0.000 382 H HA 0.000 4.379 4.556 -0.296 0.000 0.000 382 H CA 0.000 55.805 56.048 -0.405 0.000 0.000 382 H CB 0.000 29.553 29.762 -0.348 0.000 0.000 382 H HN 0.000 7.660 8.280 -1.008 0.016 0.000