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 1gk6_1_B DATA FIRST_RESID 355 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLKKLVG DLLNVKMALD IEIATYRKLL DATA SEQUENCE EG 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 355 M HA 0.000 nan 4.480 nan 0.000 0.227 355 M C 0.000 176.300 176.300 0.001 0.000 1.140 355 M CA 0.000 55.300 55.300 0.001 0.000 0.988 355 M CB 0.000 32.600 32.600 0.001 0.000 1.302 356 K N 0.961 121.361 120.400 0.001 0.000 2.007 356 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 356 K C 1.816 178.417 176.600 0.001 0.000 1.047 356 K CA 2.009 58.296 56.287 0.001 0.000 0.937 356 K CB 0.089 32.589 32.500 0.000 0.000 0.718 356 K HN 0.360 nan 8.250 nan 0.000 0.438 357 Q N 1.026 120.827 119.800 0.002 0.000 2.224 357 Q HA -0.179 4.161 4.340 -0.000 0.000 0.213 357 Q C 1.940 177.942 176.000 0.003 0.000 0.998 357 Q CA 1.908 57.713 55.803 0.003 0.000 0.895 357 Q CB -0.445 28.295 28.738 0.003 0.000 0.926 357 Q HN 0.524 nan 8.270 nan 0.000 0.417 358 L N -0.431 120.794 121.223 0.003 0.000 2.056 358 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 358 L C 2.213 179.085 176.870 0.003 0.000 1.078 358 L CA 1.435 56.277 54.840 0.003 0.000 0.749 358 L CB -0.325 41.735 42.059 0.002 0.000 0.901 358 L HN 0.278 nan 8.230 nan 0.000 0.433 359 E N -0.072 120.129 120.200 0.002 0.000 2.072 359 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 359 E C 1.717 178.318 176.600 0.002 0.000 0.985 359 E CA 1.313 57.713 56.400 0.001 0.000 0.801 359 E CB -0.058 29.642 29.700 -0.000 0.000 0.750 359 E HN 0.425 nan 8.360 nan 0.000 0.452 360 D N 0.501 120.903 120.400 0.002 0.000 2.144 360 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 360 D C 1.799 178.102 176.300 0.006 0.000 0.984 360 D CA 0.965 54.967 54.000 0.004 0.000 0.834 360 D CB -0.048 40.754 40.800 0.004 0.000 0.955 360 D HN -0.090 nan 8.370 nan 0.000 0.465 361 K N 0.646 121.050 120.400 0.006 0.000 2.057 361 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 361 K C 1.872 178.478 176.600 0.010 0.000 1.050 361 K CA 0.527 56.819 56.287 0.009 0.000 0.935 361 K CB -0.533 31.972 32.500 0.008 0.000 0.715 361 K HN -0.013 nan 8.250 nan 0.000 0.439 362 V N 0.664 120.582 119.914 0.007 0.000 2.358 362 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 362 V C 2.208 178.306 176.094 0.007 0.000 1.047 362 V CA 2.054 64.358 62.300 0.007 0.000 1.035 362 V CB -0.427 31.399 31.823 0.004 0.000 0.658 362 V HN 0.365 nan 8.190 nan 0.000 0.452 363 E N 0.173 120.376 120.200 0.004 0.000 2.106 363 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 363 E C 2.222 178.828 176.600 0.010 0.000 0.984 363 E CA 1.314 57.715 56.400 0.001 0.000 0.806 363 E CB -0.180 29.518 29.700 -0.004 0.000 0.750 363 E HN 0.662 nan 8.360 nan 0.000 0.458 364 E N -0.010 120.200 120.200 0.016 0.000 2.058 364 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 364 E C 2.004 178.627 176.600 0.037 0.000 0.997 364 E CA 1.271 57.687 56.400 0.027 0.000 0.801 364 E CB -0.136 29.578 29.700 0.024 0.000 0.746 364 E HN 0.313 nan 8.360 nan 0.000 0.450 365 L N 0.555 121.796 121.223 0.029 0.000 2.083 365 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 365 L C 2.671 179.562 176.870 0.035 0.000 1.083 365 L CA 0.692 55.551 54.840 0.032 0.000 0.752 365 L CB -0.365 41.707 42.059 0.023 0.000 0.899 365 L HN 0.246 nan 8.230 nan 0.000 0.433 366 L N -0.844 120.394 121.223 0.024 0.000 2.083 366 L HA -0.234 4.105 4.340 -0.000 0.000 0.209 366 L C 2.877 179.765 176.870 0.030 0.000 1.083 366 L CA 1.423 56.275 54.840 0.021 0.000 0.752 366 L CB -0.441 41.617 42.059 -0.000 0.000 0.899 366 L HN 0.266 nan 8.230 nan 0.000 0.433 367 S N -0.205 115.515 115.700 0.033 0.000 2.355 367 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 367 S C 2.021 176.712 174.600 0.151 0.000 1.031 367 S CA 1.193 59.427 58.200 0.058 0.000 0.993 367 S CB -0.011 63.245 63.200 0.093 0.000 0.859 367 S HN 0.307 nan 8.310 nan 0.000 0.453 368 K N 0.820 121.307 120.400 0.144 0.000 2.063 368 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 368 K C 2.161 178.829 176.600 0.113 0.000 1.048 368 K CA 1.679 58.059 56.287 0.154 0.000 0.928 368 K CB -0.387 32.170 32.500 0.095 0.000 0.713 368 K HN 0.486 nan 8.250 nan 0.000 0.442 369 N N 0.383 119.127 118.700 0.074 0.000 2.120 369 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 369 N C 1.815 177.345 175.510 0.034 0.000 1.024 369 N CA 1.177 54.255 53.050 0.047 0.000 0.852 369 N CB -0.203 38.308 38.487 0.040 0.000 1.003 369 N HN 0.238 nan 8.380 nan 0.000 0.424 370 Y N 0.309 120.536 120.300 -0.122 0.000 2.181 370 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 370 Y C 2.191 177.944 175.900 -0.245 0.000 1.146 370 Y CA 1.925 59.895 58.100 -0.216 0.000 1.164 370 Y CB -0.415 37.844 38.460 -0.335 0.000 0.982 370 Y HN 0.308 nan 8.280 nan 0.000 0.515 371 H N -0.174 118.948 119.070 0.088 0.000 2.389 371 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 371 H C 2.395 177.686 175.328 -0.062 0.000 1.081 371 H CA 1.759 57.801 56.048 -0.010 0.000 1.345 371 H CB -0.510 29.301 29.762 0.081 0.000 1.393 371 H HN 0.397 nan 8.280 nan 0.000 0.520 372 L N 0.759 122.017 121.223 0.059 0.000 2.083 372 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 372 L C 2.462 179.309 176.870 -0.039 0.000 1.083 372 L CA 1.252 56.101 54.840 0.014 0.000 0.752 372 L CB -0.284 41.788 42.059 0.021 0.000 0.899 372 L HN 0.258 nan 8.230 nan 0.000 0.433 373 E N -0.314 119.832 120.200 -0.089 0.000 2.110 373 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 373 E C 1.914 178.425 176.600 -0.148 0.000 0.988 373 E CA 1.002 57.332 56.400 -0.117 0.000 0.804 373 E CB -0.251 29.369 29.700 -0.133 0.000 0.745 373 E HN 0.466 nan 8.360 nan 0.000 0.458 374 N N 1.233 119.798 118.700 -0.224 0.000 2.069 374 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 374 N C 1.901 177.362 175.510 -0.082 0.000 1.031 374 N CA 1.432 54.369 53.050 -0.189 0.000 0.852 374 N CB 0.089 38.447 38.487 -0.216 0.000 1.018 374 N HN 0.049 nan 8.380 nan 0.000 0.423 375 E N 0.607 120.780 120.200 -0.046 0.000 2.077 375 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 375 E C 2.072 178.658 176.600 -0.024 0.000 0.989 375 E CA 0.931 57.319 56.400 -0.020 0.000 0.800 375 E CB -0.301 29.398 29.700 -0.001 0.000 0.746 375 E HN 0.156 nan 8.360 nan 0.000 0.452 376 V N 0.984 120.880 119.914 -0.030 0.000 2.287 376 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 376 V C 2.398 178.475 176.094 -0.029 0.000 1.053 376 V CA 2.021 64.305 62.300 -0.027 0.000 1.027 376 V CB -1.075 30.731 31.823 -0.029 0.000 0.646 376 V HN 0.485 nan 8.190 nan 0.000 0.447 377 A N -0.114 122.681 122.820 -0.042 0.000 1.877 377 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 377 A C 2.418 179.986 177.584 -0.028 0.000 1.186 377 A CA 2.133 54.147 52.037 -0.038 0.000 0.620 377 A CB -0.605 18.363 19.000 -0.053 0.000 0.822 377 A HN 0.505 nan 8.150 nan 0.000 0.443 378 R N -0.402 120.081 120.500 -0.028 0.000 2.083 378 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 378 R C 1.973 178.265 176.300 -0.013 0.000 1.137 378 R CA 1.759 57.848 56.100 -0.018 0.000 0.951 378 R CB -0.410 29.881 30.300 -0.015 0.000 0.851 378 R HN 0.509 nan 8.270 nan 0.000 0.434 379 L N 0.580 121.795 121.223 -0.013 0.000 2.093 379 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 379 L C 2.473 179.338 176.870 -0.009 0.000 1.085 379 L CA 1.393 56.227 54.840 -0.009 0.000 0.755 379 L CB -0.248 41.806 42.059 -0.009 0.000 0.904 379 L HN 0.165 nan 8.230 nan 0.000 0.435 380 K N 0.029 120.422 120.400 -0.011 0.000 2.063 380 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 380 K C 2.152 178.747 176.600 -0.008 0.000 1.048 380 K CA 1.307 57.588 56.287 -0.010 0.000 0.928 380 K CB -0.112 32.381 32.500 -0.012 0.000 0.713 380 K HN -0.038 nan 8.250 nan 0.000 0.442 381 K N 1.532 121.927 120.400 -0.009 0.000 2.097 381 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 381 K C 1.864 178.461 176.600 -0.005 0.000 1.049 381 K CA 1.043 57.325 56.287 -0.007 0.000 0.933 381 K CB -0.410 32.085 32.500 -0.008 0.000 0.717 381 K HN 0.033 nan 8.250 nan 0.000 0.442 382 L N 0.014 121.234 121.223 -0.005 0.000 2.056 382 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 382 L C 1.955 178.823 176.870 -0.002 0.000 1.078 382 L CA 1.368 56.206 54.840 -0.003 0.000 0.749 382 L CB -0.507 41.550 42.059 -0.003 0.000 0.901 382 L HN 0.039 nan 8.230 nan 0.000 0.433 383 V N 0.099 120.011 119.914 -0.003 0.000 2.295 383 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 383 V C 2.623 178.716 176.094 -0.002 0.000 1.049 383 V CA 1.816 64.115 62.300 -0.002 0.000 1.024 383 V CB -1.609 30.212 31.823 -0.003 0.000 0.648 383 V HN 0.616 nan 8.190 nan 0.000 0.447 384 G N -0.385 108.413 108.800 -0.003 0.000 2.440 384 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 384 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 384 G C 1.248 176.148 174.900 -0.001 0.000 1.154 384 G CA 1.141 46.240 45.100 -0.002 0.000 0.767 384 G HN 0.503 nan 8.290 nan 0.000 0.552 385 D N 0.412 120.811 120.400 -0.001 0.000 2.097 385 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 385 D C 2.642 178.943 176.300 0.001 0.000 0.984 385 D CA 0.430 54.430 54.000 0.000 0.000 0.826 385 D CB -0.327 40.473 40.800 0.000 0.000 0.973 385 D HN 0.284 nan 8.370 nan 0.000 0.460 386 L N 0.157 121.381 121.223 0.001 0.000 2.141 386 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 386 L C 2.408 179.279 176.870 0.002 0.000 1.094 386 L CA 0.467 55.308 54.840 0.002 0.000 0.763 386 L CB -0.183 41.877 42.059 0.001 0.000 0.908 386 L HN 0.041 nan 8.230 nan 0.000 0.437 387 L N -0.585 120.639 121.223 0.002 0.000 2.156 387 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 387 L C 2.258 179.130 176.870 0.003 0.000 1.095 387 L CA 0.609 55.450 54.840 0.002 0.000 0.770 387 L CB -0.417 41.643 42.059 0.001 0.000 0.914 387 L HN 0.325 nan 8.230 nan 0.000 0.439 388 N N -0.363 118.339 118.700 0.002 0.000 2.142 388 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 388 N C 1.904 177.416 175.510 0.004 0.000 1.023 388 N CA 1.103 54.154 53.050 0.003 0.000 0.852 388 N CB -0.373 38.115 38.487 0.002 0.000 0.998 388 N HN 0.058 nan 8.380 nan 0.000 0.424 389 V N 1.872 121.789 119.914 0.005 0.000 2.287 389 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 389 V C 2.497 178.597 176.094 0.009 0.000 1.053 389 V CA 1.683 63.987 62.300 0.007 0.000 1.027 389 V CB -0.474 31.353 31.823 0.007 0.000 0.646 389 V HN 0.388 nan 8.190 nan 0.000 0.447 390 K N -0.272 120.133 120.400 0.008 0.000 2.063 390 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 390 K C 2.271 178.878 176.600 0.010 0.000 1.048 390 K CA 2.351 58.643 56.287 0.009 0.000 0.928 390 K CB -0.253 32.251 32.500 0.007 0.000 0.713 390 K HN 0.465 nan 8.250 nan 0.000 0.442 391 M N 0.275 119.880 119.600 0.008 0.000 2.080 391 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 391 M C 2.035 178.341 176.300 0.009 0.000 1.068 391 M CA 2.025 57.329 55.300 0.007 0.000 1.109 391 M CB -0.171 32.432 32.600 0.004 0.000 1.342 391 M HN 0.268 nan 8.290 nan 0.000 0.405 392 A N 0.498 123.323 122.820 0.009 0.000 1.930 392 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 392 A C 2.002 179.597 177.584 0.018 0.000 1.175 392 A CA 1.361 53.404 52.037 0.010 0.000 0.627 392 A CB -0.911 18.095 19.000 0.009 0.000 0.815 392 A HN 0.611 nan 8.150 nan 0.000 0.443 393 L N -0.652 120.585 121.223 0.022 0.000 2.093 393 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 393 L C 2.036 178.929 176.870 0.039 0.000 1.085 393 L CA 1.234 56.094 54.840 0.034 0.000 0.755 393 L CB -0.612 41.465 42.059 0.029 0.000 0.904 393 L HN 0.271 nan 8.230 nan 0.000 0.435 394 D N 0.392 120.808 120.400 0.027 0.000 2.117 394 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 394 D C 2.264 178.580 176.300 0.027 0.000 0.987 394 D CA 1.274 55.290 54.000 0.026 0.000 0.829 394 D CB -0.038 40.772 40.800 0.017 0.000 0.961 394 D HN 0.293 nan 8.370 nan 0.000 0.460 395 I N 1.088 121.668 120.570 0.018 0.000 2.226 395 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 395 I C 2.252 178.372 176.117 0.005 0.000 1.100 395 I CA 1.075 62.379 61.300 0.006 0.000 1.374 395 I CB -0.148 37.851 38.000 -0.003 0.000 1.057 395 I HN 0.006 nan 8.210 nan 0.000 0.413 396 E N 0.779 120.993 120.200 0.023 0.000 2.077 396 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 396 E C 2.301 178.973 176.600 0.119 0.000 0.989 396 E CA 1.296 57.715 56.400 0.033 0.000 0.800 396 E CB -0.107 29.648 29.700 0.091 0.000 0.746 396 E HN 0.508 nan 8.360 nan 0.000 0.452 397 I N 1.129 121.788 120.570 0.148 0.000 2.315 397 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 397 I C 2.510 178.705 176.117 0.131 0.000 1.117 397 I CA 0.735 62.147 61.300 0.187 0.000 1.404 397 I CB -0.204 37.858 38.000 0.104 0.000 1.071 397 I HN 0.067 nan 8.210 nan 0.000 0.419 398 A N 0.140 122.999 122.820 0.064 0.000 1.933 398 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 398 A C 2.356 179.953 177.584 0.021 0.000 1.175 398 A CA 2.261 54.321 52.037 0.038 0.000 0.628 398 A CB -0.936 18.074 19.000 0.016 0.000 0.814 398 A HN 0.352 nan 8.150 nan 0.000 0.444 399 T N -1.202 113.339 114.554 -0.021 0.000 2.674 399 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 399 T C 1.746 176.396 174.700 -0.083 0.000 1.039 399 T CA 1.772 63.815 62.100 -0.096 0.000 1.150 399 T CB -0.441 68.298 68.868 -0.216 0.000 0.864 399 T HN 0.514 nan 8.240 nan 0.000 0.427 400 Y N 1.717 122.017 120.300 -0.000 0.000 2.097 400 Y HA -0.100 4.450 4.550 -0.000 0.000 0.282 400 Y C 2.685 178.585 175.900 -0.000 0.000 1.152 400 Y CA 1.072 59.172 58.100 -0.000 0.000 1.136 400 Y CB -0.361 38.098 38.460 -0.000 0.000 0.975 400 Y HN 0.082 nan 8.280 nan 0.000 0.498 401 R N -0.114 120.491 120.500 0.175 0.000 2.091 401 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 401 R C 2.196 178.532 176.300 0.060 0.000 1.136 401 R CA 1.703 57.860 56.100 0.094 0.000 0.959 401 R CB -0.330 30.011 30.300 0.068 0.000 0.856 401 R HN 0.179 nan 8.270 nan 0.000 0.437 402 K N 1.349 121.776 120.400 0.044 0.000 2.057 402 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 402 K C 1.952 178.565 176.600 0.022 0.000 1.049 402 K CA 1.179 57.479 56.287 0.022 0.000 0.931 402 K CB -0.236 32.267 32.500 0.006 0.000 0.714 402 K HN 0.082 nan 8.250 nan 0.000 0.440 403 L N 0.265 121.504 121.223 0.026 0.000 2.046 403 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 403 L C 2.364 179.260 176.870 0.044 0.000 1.077 403 L CA 1.082 55.939 54.840 0.028 0.000 0.747 403 L CB -0.331 41.743 42.059 0.025 0.000 0.896 403 L HN 0.218 nan 8.230 nan 0.000 0.432 404 L N -0.649 120.612 121.223 0.064 0.000 2.141 404 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 404 L C 2.432 179.322 176.870 0.033 0.000 1.094 404 L CA 1.093 55.965 54.840 0.053 0.000 0.763 404 L CB -0.250 41.845 42.059 0.060 0.000 0.908 404 L HN 0.262 nan 8.230 nan 0.000 0.437 405 E N -0.579 119.639 120.200 0.030 0.000 2.072 405 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 405 E C 0.847 177.456 176.600 0.016 0.000 0.985 405 E CA 0.744 57.156 56.400 0.020 0.000 0.801 405 E CB 0.106 29.817 29.700 0.018 0.000 0.750 405 E HN 0.491 nan 8.360 nan 0.000 0.452 406 G N 0.000 108.809 108.800 0.015 0.000 5.446 406 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 406 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 406 G CA 0.000 45.107 45.100 0.011 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925