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 1ukl_1_E DATA FIRST_RESID 343 DATA SEQUENCE RSSINDKIIE LKDLVXGTDA KXHKSGVLRK AIDYIKYLQQ VNHKLRQENX DATA SEQUENCE VLKLANQKNK L 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 343 R HA 0.000 nan 4.340 nan 0.000 0.208 343 R C 0.000 176.302 176.300 0.003 0.000 0.893 343 R CA 0.000 56.102 56.100 0.003 0.000 0.921 343 R CB 0.000 30.301 30.300 0.002 0.000 0.687 344 S N 1.210 116.913 115.700 0.004 0.000 3.829 344 S HA 0.053 4.523 4.470 -0.000 0.000 0.250 344 S C 0.294 174.897 174.600 0.004 0.000 1.263 344 S CA -0.372 57.831 58.200 0.004 0.000 0.955 344 S CB 0.212 63.415 63.200 0.004 0.000 1.611 344 S HN 0.548 nan 8.310 nan 0.000 0.483 345 S N 1.508 117.211 115.700 0.005 0.000 2.549 345 S HA 0.208 4.678 4.470 -0.000 0.000 0.286 345 S C 0.813 175.417 174.600 0.006 0.000 1.314 345 S CA -0.584 57.619 58.200 0.005 0.000 1.062 345 S CB 0.091 63.294 63.200 0.005 0.000 0.865 345 S HN 0.649 nan 8.310 nan 0.000 0.498 346 I N 4.716 125.289 120.570 0.005 0.000 3.883 346 I HA 0.180 4.350 4.170 -0.000 0.000 0.326 346 I C 1.424 177.546 176.117 0.007 0.000 1.283 346 I CA 0.422 61.725 61.300 0.006 0.000 1.161 346 I CB -0.254 37.749 38.000 0.004 0.000 1.012 346 I HN 0.587 nan 8.210 nan 0.000 0.421 347 N N 0.508 119.212 118.700 0.007 0.000 2.305 347 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 347 N C 1.228 176.744 175.510 0.011 0.000 1.019 347 N CA 1.065 54.120 53.050 0.009 0.000 0.869 347 N CB -0.123 38.369 38.487 0.007 0.000 1.000 347 N HN 0.246 nan 8.380 nan 0.000 0.431 348 D N 1.589 121.995 120.400 0.010 0.000 2.133 348 D HA -0.156 4.484 4.640 -0.000 0.000 0.192 348 D C 1.824 178.132 176.300 0.013 0.000 1.001 348 D CA 1.380 55.386 54.000 0.011 0.000 0.844 348 D CB -0.070 40.736 40.800 0.009 0.000 0.944 348 D HN 0.328 nan 8.370 nan 0.000 0.447 349 K N 0.177 120.585 120.400 0.013 0.000 2.025 349 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 349 K C 2.175 178.786 176.600 0.019 0.000 1.049 349 K CA 0.703 56.999 56.287 0.016 0.000 0.933 349 K CB -0.099 32.410 32.500 0.015 0.000 0.714 349 K HN 0.118 nan 8.250 nan 0.000 0.438 350 I N 1.857 122.438 120.570 0.018 0.000 2.151 350 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 350 I C 2.548 178.679 176.117 0.022 0.000 1.080 350 I CA 1.601 62.914 61.300 0.021 0.000 1.339 350 I CB -1.084 36.928 38.000 0.019 0.000 1.039 350 I HN 0.213 nan 8.210 nan 0.000 0.409 351 I N -0.741 119.841 120.570 0.020 0.000 2.353 351 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 351 I C 2.393 178.520 176.117 0.017 0.000 1.119 351 I CA 1.361 62.672 61.300 0.018 0.000 1.417 351 I CB -0.972 37.037 38.000 0.016 0.000 1.078 351 I HN 0.141 nan 8.210 nan 0.000 0.421 352 E N 0.725 120.936 120.200 0.018 0.000 2.085 352 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 352 E C 2.143 178.759 176.600 0.026 0.000 0.994 352 E CA 1.407 57.819 56.400 0.020 0.000 0.801 352 E CB -0.146 29.566 29.700 0.020 0.000 0.743 352 E HN 0.510 nan 8.360 nan 0.000 0.453 353 L N 1.365 122.606 121.223 0.029 0.000 2.131 353 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 353 L C 2.238 179.126 176.870 0.031 0.000 1.092 353 L CA 1.711 56.574 54.840 0.038 0.000 0.759 353 L CB -0.247 41.835 42.059 0.038 0.000 0.903 353 L HN -0.049 nan 8.230 nan 0.000 0.435 354 K N -0.955 119.456 120.400 0.019 0.000 2.228 354 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 354 K C 1.209 177.806 176.600 -0.005 0.000 1.051 354 K CA 1.287 57.576 56.287 0.004 0.000 0.960 354 K CB 0.049 32.553 32.500 0.006 0.000 0.743 354 K HN 0.298 nan 8.250 nan 0.000 0.458 355 D N 0.627 121.030 120.400 0.005 0.000 2.317 355 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 355 D C 1.570 177.874 176.300 0.006 0.000 0.966 355 D CA 0.497 54.498 54.000 0.002 0.000 0.876 355 D CB 0.315 41.120 40.800 0.009 0.000 0.927 355 D HN 0.160 nan 8.370 nan 0.000 0.519 356 L N -0.235 121.000 121.223 0.019 0.000 2.121 356 L HA 0.068 4.408 4.340 -0.000 0.000 0.200 356 L C 0.790 177.664 176.870 0.006 0.000 1.077 356 L CA 0.221 55.087 54.840 0.043 0.000 0.766 356 L CB 0.024 42.135 42.059 0.086 0.000 0.931 356 L HN -0.132 nan 8.230 nan 0.000 0.452 360 T N -2.933 111.601 114.554 -0.033 0.000 3.270 360 T HA 0.271 4.621 4.350 -0.000 0.000 0.279 360 T C -0.062 174.629 174.700 -0.014 0.000 0.857 360 T CA 1.199 63.288 62.100 -0.020 0.000 0.849 360 T CB 0.483 69.343 68.868 -0.013 0.000 1.241 360 T HN 1.352 nan 8.240 nan 0.000 0.663 361 D N 0.819 121.208 120.400 -0.019 0.000 4.559 361 D HA 0.089 4.729 4.640 -0.000 0.000 0.212 361 D C 0.429 176.715 176.300 -0.022 0.000 1.399 361 D CA -0.044 53.946 54.000 -0.016 0.000 0.822 361 D CB -0.574 40.220 40.800 -0.010 0.000 1.402 361 D HN 0.400 nan 8.370 nan 0.000 0.901 362 A N 0.920 123.722 122.820 -0.031 0.000 2.305 362 A HA 0.281 4.601 4.320 -0.000 0.000 0.236 362 A C 0.866 178.422 177.584 -0.047 0.000 1.392 362 A CA 0.701 52.715 52.037 -0.038 0.000 1.205 362 A CB -0.500 18.474 19.000 -0.044 0.000 0.881 362 A HN 0.412 nan 8.150 nan 0.000 0.558 366 K N 1.558 122.070 120.400 0.186 0.000 2.338 366 K HA 0.209 4.529 4.320 -0.000 0.000 0.290 366 K C -0.398 176.227 176.600 0.041 0.000 1.069 366 K CA 0.234 56.547 56.287 0.043 0.000 0.941 366 K CB 1.081 33.552 32.500 -0.049 0.000 1.023 366 K HN 0.596 nan 8.250 nan 0.000 0.477 367 S N 1.409 117.134 115.700 0.042 0.000 3.598 367 S HA -0.122 4.348 4.470 -0.000 0.000 0.602 367 S C 0.480 175.113 174.600 0.056 0.000 0.614 367 S CA 0.748 58.969 58.200 0.036 0.000 1.417 367 S CB -1.144 62.068 63.200 0.019 0.000 0.922 367 S HN 1.087 nan 8.310 nan 0.000 0.924 368 G N 2.371 111.199 108.800 0.047 0.000 4.386 368 G HA2 0.009 3.969 3.960 -0.000 0.000 0.183 368 G HA3 0.009 3.969 3.960 -0.000 0.000 0.183 368 G C 0.732 175.646 174.900 0.025 0.000 1.226 368 G CA 0.599 45.720 45.100 0.036 0.000 0.926 368 G HN 1.227 nan 8.290 nan 0.000 0.306 369 V N 2.139 122.072 119.914 0.031 0.000 2.392 369 V HA -0.074 4.046 4.120 -0.000 0.000 0.249 369 V C 2.823 178.935 176.094 0.030 0.000 1.059 369 V CA 2.065 64.379 62.300 0.024 0.000 1.051 369 V CB -0.556 31.284 31.823 0.028 0.000 0.658 369 V HN 0.361 nan 8.190 nan 0.000 0.455 370 L N -0.722 120.519 121.223 0.031 0.000 2.109 370 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 370 L C 2.784 179.674 176.870 0.033 0.000 1.086 370 L CA 1.311 56.169 54.840 0.031 0.000 0.760 370 L CB -0.482 41.591 42.059 0.025 0.000 0.910 370 L HN 0.220 nan 8.230 nan 0.000 0.437 371 R N 0.967 121.485 120.500 0.030 0.000 2.080 371 R HA -0.155 4.185 4.340 -0.000 0.000 0.222 371 R C 2.211 178.533 176.300 0.037 0.000 1.107 371 R CA 1.408 57.526 56.100 0.030 0.000 0.980 371 R CB -0.029 30.285 30.300 0.023 0.000 0.879 371 R HN 0.166 nan 8.270 nan 0.000 0.439 372 K N 0.654 121.071 120.400 0.029 0.000 2.074 372 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 372 K C 1.836 178.480 176.600 0.073 0.000 1.048 372 K CA 1.922 58.223 56.287 0.024 0.000 0.926 372 K CB -0.386 32.107 32.500 -0.011 0.000 0.713 372 K HN 0.154 nan 8.250 nan 0.000 0.444 373 A N 0.910 123.778 122.820 0.080 0.000 1.858 373 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 373 A C 2.254 179.910 177.584 0.121 0.000 1.190 373 A CA 1.809 53.920 52.037 0.123 0.000 0.617 373 A CB -0.733 18.320 19.000 0.087 0.000 0.827 373 A HN 0.380 nan 8.150 nan 0.000 0.443 374 I N -0.017 120.601 120.570 0.079 0.000 2.208 374 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 374 I C 1.792 177.958 176.117 0.082 0.000 1.097 374 I CA 1.635 62.974 61.300 0.064 0.000 1.363 374 I CB -0.444 37.582 38.000 0.044 0.000 1.051 374 I HN 0.238 nan 8.210 nan 0.000 0.413 375 D N -0.373 120.083 120.400 0.095 0.000 2.183 375 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 375 D C 1.933 178.352 176.300 0.198 0.000 0.969 375 D CA 1.003 55.070 54.000 0.111 0.000 0.842 375 D CB -0.174 40.670 40.800 0.074 0.000 0.957 375 D HN 0.302 nan 8.370 nan 0.000 0.484 376 Y N 1.737 122.067 120.300 0.050 0.000 2.163 376 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 376 Y C 2.178 178.162 175.900 0.140 0.000 1.136 376 Y CA 0.886 59.039 58.100 0.089 0.000 1.147 376 Y CB -0.652 37.841 38.460 0.054 0.000 0.987 376 Y HN -0.102 nan 8.280 nan 0.000 0.509 377 I N 0.358 120.964 120.570 0.059 0.000 2.151 377 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 377 I C 2.538 178.644 176.117 -0.019 0.000 1.080 377 I CA 2.065 63.329 61.300 -0.060 0.000 1.339 377 I CB -0.500 37.494 38.000 -0.011 0.000 1.039 377 I HN 0.138 nan 8.210 nan 0.000 0.409 378 K N 0.082 120.512 120.400 0.049 0.000 2.280 378 K HA -0.244 4.076 4.320 -0.000 0.000 0.202 378 K C 2.210 178.862 176.600 0.087 0.000 1.047 378 K CA 1.221 57.538 56.287 0.050 0.000 0.942 378 K CB -0.099 32.437 32.500 0.060 0.000 0.739 378 K HN 0.266 nan 8.250 nan 0.000 0.457 379 Y N 1.147 121.444 120.300 -0.006 0.000 2.153 379 Y HA -0.106 4.444 4.550 -0.000 0.000 0.289 379 Y C 1.667 177.545 175.900 -0.037 0.000 1.119 379 Y CA 1.354 59.463 58.100 0.015 0.000 1.116 379 Y CB -0.355 38.171 38.460 0.110 0.000 1.004 379 Y HN -0.074 nan 8.280 nan 0.000 0.501 380 L N 0.247 121.363 121.223 -0.179 0.000 2.042 380 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 380 L C 2.457 179.206 176.870 -0.202 0.000 1.076 380 L CA 1.802 56.467 54.840 -0.291 0.000 0.749 380 L CB -0.772 41.099 42.059 -0.313 0.000 0.893 380 L HN 0.329 nan 8.230 nan 0.000 0.432 381 Q N -0.597 119.124 119.800 -0.132 0.000 2.234 381 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 381 Q C 2.145 178.107 176.000 -0.062 0.000 0.980 381 Q CA 1.390 57.145 55.803 -0.081 0.000 0.869 381 Q CB -0.110 28.592 28.738 -0.060 0.000 0.912 381 Q HN 0.585 nan 8.270 nan 0.000 0.436 382 Q N 0.226 119.964 119.800 -0.104 0.000 2.089 382 Q HA -0.100 4.240 4.340 -0.000 0.000 0.195 382 Q C 2.289 178.235 176.000 -0.090 0.000 0.963 382 Q CA 1.268 57.024 55.803 -0.077 0.000 0.834 382 Q CB 0.242 28.930 28.738 -0.083 0.000 0.906 382 Q HN 0.402 nan 8.270 nan 0.000 0.452 383 V N -0.156 119.609 119.914 -0.249 0.000 2.490 383 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 383 V C 1.544 177.563 176.094 -0.126 0.000 1.061 383 V CA 1.951 64.109 62.300 -0.235 0.000 1.064 383 V CB -0.756 30.821 31.823 -0.410 0.000 0.670 383 V HN 0.269 nan 8.190 nan 0.000 0.461 384 N N 0.049 118.684 118.700 -0.109 0.000 2.142 384 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 384 N C 1.935 177.428 175.510 -0.028 0.000 1.023 384 N CA 1.876 54.888 53.050 -0.064 0.000 0.852 384 N CB -0.827 37.626 38.487 -0.057 0.000 0.998 384 N HN 0.769 nan 8.380 nan 0.000 0.424 385 H N 1.445 120.465 119.070 -0.083 0.000 2.352 385 H HA -0.018 4.538 4.556 0.000 0.000 0.299 385 H C 1.495 176.792 175.328 -0.052 0.000 1.097 385 H CA 1.441 57.453 56.048 -0.060 0.000 1.311 385 H CB 0.401 30.130 29.762 -0.055 0.000 1.377 385 H HN 0.160 nan 8.280 nan 0.000 0.504 386 K N 0.245 120.631 120.400 -0.023 0.000 2.001 386 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 386 K C 2.607 179.149 176.600 -0.096 0.000 1.048 386 K CA 0.965 57.215 56.287 -0.062 0.000 0.932 386 K CB -0.083 32.411 32.500 -0.011 0.000 0.715 386 K HN 0.193 nan 8.250 nan 0.000 0.437 387 L N 1.013 122.189 121.223 -0.077 0.000 2.034 387 L HA -0.296 4.044 4.340 -0.000 0.000 0.217 387 L C 2.611 179.430 176.870 -0.085 0.000 1.077 387 L CA 1.577 56.376 54.840 -0.068 0.000 0.769 387 L CB -0.473 41.550 42.059 -0.059 0.000 0.890 387 L HN 0.205 nan 8.230 nan 0.000 0.435 388 R N -0.532 119.899 120.500 -0.116 0.000 2.105 388 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 388 R C 2.303 178.520 176.300 -0.139 0.000 1.135 388 R CA 1.635 57.659 56.100 -0.127 0.000 0.967 388 R CB -0.358 29.849 30.300 -0.156 0.000 0.861 388 R HN 0.570 nan 8.270 nan 0.000 0.442 389 Q N 0.164 119.853 119.800 -0.186 0.000 2.079 389 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 389 Q C 1.924 177.873 176.000 -0.086 0.000 0.974 389 Q CA 1.266 56.980 55.803 -0.148 0.000 0.840 389 Q CB 0.033 28.673 28.738 -0.164 0.000 0.898 389 Q HN 0.465 nan 8.270 nan 0.000 0.430 390 E N 0.694 120.850 120.200 -0.073 0.000 2.047 390 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 390 E C 0.566 177.140 176.600 -0.042 0.000 0.987 390 E CA 0.253 56.625 56.400 -0.047 0.000 0.799 390 E CB 0.048 29.726 29.700 -0.038 0.000 0.752 390 E HN 0.289 nan 8.360 nan 0.000 0.449 394 L N 0.603 121.813 121.223 -0.020 0.000 2.093 394 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 394 L C 2.332 179.193 176.870 -0.015 0.000 1.085 394 L CA 2.089 56.919 54.840 -0.016 0.000 0.755 394 L CB -0.357 41.691 42.059 -0.017 0.000 0.904 394 L HN 0.318 nan 8.230 nan 0.000 0.435 395 K N -0.187 120.202 120.400 -0.018 0.000 2.288 395 K HA -0.156 4.164 4.320 -0.000 0.000 0.201 395 K C 1.900 178.492 176.600 -0.014 0.000 1.048 395 K CA 0.742 57.020 56.287 -0.016 0.000 0.956 395 K CB 0.183 32.672 32.500 -0.018 0.000 0.746 395 K HN 0.082 nan 8.250 nan 0.000 0.461 396 L N -0.368 120.846 121.223 -0.014 0.000 2.354 396 L HA 0.193 4.533 4.340 -0.000 0.000 0.212 396 L C 1.583 178.447 176.870 -0.010 0.000 1.091 396 L CA 0.974 55.807 54.840 -0.012 0.000 0.828 396 L CB 0.042 42.093 42.059 -0.013 0.000 0.973 396 L HN -0.002 nan 8.230 nan 0.000 0.461 397 A N -1.063 121.751 122.820 -0.010 0.000 2.259 397 A HA 0.023 4.343 4.320 -0.000 0.000 0.208 397 A C 1.721 179.301 177.584 -0.007 0.000 1.201 397 A CA 0.976 53.008 52.037 -0.008 0.000 0.824 397 A CB -0.760 18.235 19.000 -0.008 0.000 0.838 397 A HN 0.687 nan 8.150 nan 0.000 0.485 398 N N -0.477 118.218 118.700 -0.008 0.000 2.804 398 N HA -0.045 4.695 4.740 -0.000 0.000 0.250 398 N C -0.496 175.010 175.510 -0.007 0.000 1.024 398 N CA 0.524 53.570 53.050 -0.007 0.000 0.995 398 N CB 0.022 38.504 38.487 -0.008 0.000 1.690 398 N HN 0.350 nan 8.380 nan 0.000 0.515 399 Q N 1.524 121.319 119.800 -0.008 0.000 2.448 399 Q HA -0.210 4.130 4.340 -0.000 0.000 0.357 399 Q C -1.020 174.976 176.000 -0.006 0.000 1.443 399 Q CA 1.051 56.849 55.803 -0.007 0.000 0.996 399 Q CB -2.017 26.717 28.738 -0.007 0.000 1.180 399 Q HN 0.540 nan 8.270 nan 0.000 0.338 400 K N 0.088 120.484 120.400 -0.007 0.000 3.379 400 K HA -0.221 4.099 4.320 -0.000 0.000 0.300 400 K C -0.437 176.160 176.600 -0.005 0.000 1.302 400 K CA 0.729 57.012 56.287 -0.006 0.000 0.877 400 K CB -1.570 30.927 32.500 -0.005 0.000 1.343 400 K HN 0.847 nan 8.250 nan 0.000 0.488 401 N N -0.354 118.342 118.700 -0.005 0.000 2.708 401 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 401 N C -0.315 175.193 175.510 -0.004 0.000 1.097 401 N CA 1.793 54.841 53.050 -0.004 0.000 0.710 401 N CB -0.720 37.764 38.487 -0.004 0.000 1.032 401 N HN 0.589 nan 8.380 nan 0.000 0.551 402 K N -0.329 120.069 120.400 -0.004 0.000 2.537 402 K HA 0.245 4.565 4.320 -0.000 0.000 0.206 402 K C 0.362 176.960 176.600 -0.003 0.000 1.041 402 K CA -0.334 55.951 56.287 -0.003 0.000 1.090 402 K CB 0.702 33.200 32.500 -0.003 0.000 0.833 402 K HN 0.038 nan 8.250 nan 0.000 0.493 403 L N 0.000 121.221 121.223 -0.003 0.000 2.949 403 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 403 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 403 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502