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 1w0t_1_B DATA FIRST_RESID 379 DATA SEQUENCE KRQAWLWEED KNLRSGVRKY GEGNWSKILL HYKFNNRTSV MLKDRWRTMK DATA SEQUENCE KL 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 379 K HA 0.000 nan 4.320 nan 0.000 0.191 379 K C 0.000 176.599 176.600 -0.001 0.000 0.988 379 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 379 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 380 R N 2.368 122.873 120.500 0.007 0.000 2.458 380 R HA 0.033 4.373 4.340 0.000 0.000 0.303 380 R C -0.783 175.524 176.300 0.012 0.000 1.013 380 R CA 0.351 56.460 56.100 0.017 0.000 1.026 380 R CB 0.578 30.893 30.300 0.025 0.000 0.948 380 R HN 0.507 nan 8.270 nan 0.000 0.417 381 Q N 2.838 122.640 119.800 0.003 0.000 2.327 381 Q HA 0.312 4.652 4.340 0.000 0.000 0.270 381 Q C -0.646 175.356 176.000 0.005 0.000 1.022 381 Q CA -0.569 55.222 55.803 -0.020 0.000 0.773 381 Q CB 2.132 30.822 28.738 -0.079 0.000 1.251 381 Q HN 0.765 nan 8.270 nan 0.000 0.457 382 A N 2.263 125.113 122.820 0.051 0.000 2.507 382 A HA 0.173 4.494 4.320 0.000 0.000 0.235 382 A C -0.745 176.913 177.584 0.123 0.000 1.070 382 A CA -0.007 52.110 52.037 0.133 0.000 0.768 382 A CB 0.170 19.240 19.000 0.116 0.000 1.011 382 A HN 0.645 nan 8.150 nan 0.000 0.502 383 W N 1.785 123.119 121.300 0.057 0.000 2.311 383 W HA 0.461 5.121 4.660 -0.000 0.000 0.310 383 W C 0.126 176.706 176.519 0.102 0.000 1.274 383 W CA 0.141 57.531 57.345 0.075 0.000 1.215 383 W CB 0.480 29.978 29.460 0.063 0.000 1.227 383 W HN 0.456 nan 8.180 nan 0.000 0.523 384 L N 3.778 125.124 121.223 0.205 0.000 2.439 384 L HA 0.110 4.450 4.340 0.000 0.000 0.259 384 L C 1.707 178.750 176.870 0.288 0.000 1.129 384 L CA -0.739 54.231 54.840 0.217 0.000 0.803 384 L CB 0.699 42.831 42.059 0.121 0.000 1.161 384 L HN 0.659 nan 8.230 nan 0.000 0.462 385 W N 0.812 122.176 121.300 0.108 0.000 2.321 385 W HA -0.201 4.459 4.660 -0.000 0.000 0.306 385 W C 1.867 178.448 176.519 0.104 0.000 1.217 385 W CA 1.460 58.867 57.345 0.102 0.000 1.257 385 W CB 0.290 29.790 29.460 0.066 0.000 1.145 385 W HN 0.671 nan 8.180 nan 0.000 0.509 386 E N 0.289 120.550 120.200 0.101 0.000 2.150 386 E HA -0.183 4.167 4.350 0.000 0.000 0.193 386 E C 1.816 178.384 176.600 -0.053 0.000 0.985 386 E CA 1.344 57.737 56.400 -0.012 0.000 0.814 386 E CB -0.484 29.237 29.700 0.034 0.000 0.752 386 E HN 0.555 nan 8.360 nan 0.000 0.466 387 E N 0.639 120.864 120.200 0.042 0.000 2.072 387 E HA -0.149 4.202 4.350 0.000 0.000 0.190 387 E C 1.643 178.450 176.600 0.345 0.000 0.982 387 E CA 0.851 57.353 56.400 0.172 0.000 0.803 387 E CB 0.016 29.849 29.700 0.222 0.000 0.755 387 E HN 0.142 nan 8.360 nan 0.000 0.453 388 D N 0.918 121.458 120.400 0.233 0.000 2.123 388 D HA -0.141 4.499 4.640 0.000 0.000 0.196 388 D C 1.762 177.999 176.300 -0.105 0.000 0.992 388 D CA 1.126 55.168 54.000 0.069 0.000 0.833 388 D CB -0.053 40.652 40.800 -0.159 0.000 0.954 388 D HN 0.074 nan 8.370 nan 0.000 0.455 389 K N 0.252 120.479 120.400 -0.289 0.000 2.032 389 K HA -0.110 4.210 4.320 0.000 0.000 0.209 389 K C 1.826 178.338 176.600 -0.147 0.000 1.048 389 K CA 0.990 57.119 56.287 -0.263 0.000 0.927 389 K CB -0.113 32.224 32.500 -0.273 0.000 0.712 389 K HN 0.058 nan 8.250 nan 0.000 0.441 390 N N 1.261 119.868 118.700 -0.155 0.000 2.104 390 N HA -0.163 4.577 4.740 0.000 0.000 0.190 390 N C 1.702 177.070 175.510 -0.236 0.000 1.024 390 N CA 0.807 53.660 53.050 -0.328 0.000 0.853 390 N CB -0.385 37.805 38.487 -0.496 0.000 1.008 390 N HN 0.041 nan 8.380 nan 0.000 0.424 391 L N 1.586 122.933 121.223 0.207 0.000 2.017 391 L HA -0.081 4.259 4.340 0.000 0.000 0.208 391 L C 2.072 179.010 176.870 0.113 0.000 1.073 391 L CA 1.626 56.645 54.840 0.298 0.000 0.745 391 L CB -0.464 41.826 42.059 0.386 0.000 0.894 391 L HN 0.052 nan 8.230 nan 0.000 0.432 392 R N -1.202 119.386 120.500 0.147 0.000 2.081 392 R HA -0.098 4.242 4.340 0.000 0.000 0.235 392 R C 2.266 178.572 176.300 0.010 0.000 1.131 392 R CA 1.464 57.671 56.100 0.178 0.000 0.960 392 R CB -0.472 29.915 30.300 0.144 0.000 0.856 392 R HN 0.378 nan 8.270 nan 0.000 0.436 393 S N -0.006 115.635 115.700 -0.099 0.000 2.368 393 S HA -0.107 4.363 4.470 0.000 0.000 0.225 393 S C 2.002 176.527 174.600 -0.125 0.000 1.030 393 S CA 1.355 59.488 58.200 -0.112 0.000 0.999 393 S CB -0.388 62.726 63.200 -0.143 0.000 0.844 393 S HN 0.617 nan 8.310 nan 0.000 0.459 394 G N 1.071 109.676 108.800 -0.324 0.000 2.418 394 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 394 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 394 G C 1.440 176.364 174.900 0.039 0.000 1.158 394 G CA 0.891 45.996 45.100 0.009 0.000 0.771 394 G HN 0.422 nan 8.290 nan 0.000 0.545 395 V N 0.578 120.403 119.914 -0.148 0.000 2.427 395 V HA -0.133 3.987 4.120 0.000 0.000 0.248 395 V C 2.936 178.936 176.094 -0.156 0.000 1.051 395 V CA 1.775 63.898 62.300 -0.296 0.000 1.048 395 V CB -0.408 31.008 31.823 -0.677 0.000 0.666 395 V HN 0.320 nan 8.190 nan 0.000 0.456 396 R N 0.003 120.456 120.500 -0.079 0.000 2.081 396 R HA -0.192 4.148 4.340 0.000 0.000 0.235 396 R C 2.409 178.644 176.300 -0.108 0.000 1.131 396 R CA 1.760 57.826 56.100 -0.056 0.000 0.960 396 R CB -0.268 30.021 30.300 -0.019 0.000 0.856 396 R HN 0.451 nan 8.270 nan 0.000 0.436 397 K N -0.352 119.958 120.400 -0.150 0.000 2.098 397 K HA -0.080 4.240 4.320 0.000 0.000 0.203 397 K C 1.199 177.508 176.600 -0.485 0.000 1.051 397 K CA 1.094 57.174 56.287 -0.346 0.000 0.957 397 K CB 0.183 32.392 32.500 -0.483 0.000 0.738 397 K HN 0.101 nan 8.250 nan 0.000 0.447 398 Y N -0.241 120.021 120.300 -0.063 0.000 2.458 398 Y HA 0.306 4.856 4.550 0.000 0.000 0.254 398 Y C 0.602 176.400 175.900 -0.170 0.000 1.120 398 Y CA 0.331 58.371 58.100 -0.100 0.000 1.282 398 Y CB 1.202 39.626 38.460 -0.060 0.000 1.109 398 Y HN 0.250 nan 8.280 nan 0.000 0.526 399 G N 1.334 110.068 108.800 -0.110 0.000 2.712 399 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 399 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 399 G C -0.750 173.902 174.900 -0.412 0.000 1.181 399 G CA -0.720 44.256 45.100 -0.207 0.000 0.762 399 G HN 0.204 nan 8.290 nan 0.000 0.641 400 E N 0.463 120.405 120.200 -0.429 0.000 2.414 400 E HA 0.426 4.776 4.350 0.000 0.000 0.263 400 E C 1.581 177.725 176.600 -0.760 0.000 1.000 400 E CA 1.185 57.187 56.400 -0.664 0.000 0.914 400 E CB 0.150 29.685 29.700 -0.276 0.000 0.948 400 E HN 2.348 nan 8.360 nan 0.000 0.444 401 G N 4.262 112.199 108.800 -1.438 0.000 2.258 401 G HA2 -0.254 3.707 3.960 0.000 0.000 0.233 401 G HA3 -0.254 3.707 3.960 0.000 0.000 0.233 401 G C 0.230 174.380 174.900 -1.250 0.000 1.006 401 G CA 0.122 44.541 45.100 -1.135 0.000 0.620 401 G HN 0.630 nan 8.290 nan 0.000 0.511 402 N N 0.961 119.030 118.700 -1.053 0.000 3.331 402 N HA 0.276 5.016 4.740 0.000 0.000 0.303 402 N C 1.059 176.294 175.510 -0.458 0.000 1.326 402 N CA -0.031 52.681 53.050 -0.562 0.000 1.207 402 N CB -0.314 37.995 38.487 -0.295 0.000 1.477 402 N HN 0.687 nan 8.380 nan 0.000 0.541 403 W N 0.272 121.520 121.300 -0.086 0.000 2.358 403 W HA -0.134 4.526 4.660 0.000 0.000 0.303 403 W C 2.484 178.956 176.519 -0.078 0.000 1.208 403 W CA 0.234 57.520 57.345 -0.099 0.000 1.274 403 W CB -0.351 29.051 29.460 -0.097 0.000 1.138 403 W HN 0.226 nan 8.180 nan 0.000 0.515 404 S N 0.622 116.393 115.700 0.118 0.000 2.382 404 S HA -0.215 4.255 4.470 0.000 0.000 0.228 404 S C 1.944 176.546 174.600 0.003 0.000 1.027 404 S CA 1.697 59.929 58.200 0.053 0.000 0.991 404 S CB -0.336 62.881 63.200 0.029 0.000 0.823 404 S HN 0.249 nan 8.310 nan 0.000 0.469 405 K N 0.328 120.703 120.400 -0.042 0.000 2.097 405 K HA 0.050 4.370 4.320 0.000 0.000 0.205 405 K C 2.036 178.582 176.600 -0.090 0.000 1.050 405 K CA 1.324 57.548 56.287 -0.104 0.000 0.938 405 K CB -0.239 32.155 32.500 -0.177 0.000 0.718 405 K HN 0.427 nan 8.250 nan 0.000 0.442 406 I N 1.095 121.665 120.570 0.001 0.000 2.226 406 I HA -0.281 3.889 4.170 0.000 0.000 0.245 406 I C 2.257 178.621 176.117 0.412 0.000 1.100 406 I CA 0.618 62.057 61.300 0.231 0.000 1.374 406 I CB -0.186 37.957 38.000 0.238 0.000 1.057 406 I HN 0.212 nan 8.210 nan 0.000 0.413 407 L N 0.385 121.742 121.223 0.223 0.000 2.127 407 L HA -0.197 4.143 4.340 0.000 0.000 0.211 407 L C 2.032 179.038 176.870 0.227 0.000 1.089 407 L CA 1.846 56.825 54.840 0.232 0.000 0.757 407 L CB -0.354 41.739 42.059 0.057 0.000 0.899 407 L HN 0.119 nan 8.230 nan 0.000 0.434 408 L N -1.330 119.917 121.223 0.039 0.000 2.395 408 L HA -0.053 4.287 4.340 0.000 0.000 0.218 408 L C 2.030 178.691 176.870 -0.348 0.000 1.130 408 L CA 1.163 55.902 54.840 -0.168 0.000 0.826 408 L CB -1.024 40.849 42.059 -0.309 0.000 0.941 408 L HN 0.373 nan 8.230 nan 0.000 0.451 409 H N -2.735 116.328 119.070 -0.012 0.000 2.705 409 H HA 0.286 4.842 4.556 0.000 0.000 0.269 409 H C -0.421 174.677 175.328 -0.384 0.000 0.998 409 H CA 0.147 56.068 56.048 -0.212 0.000 1.193 409 H CB 0.578 30.132 29.762 -0.345 0.000 1.485 409 H HN 0.172 nan 8.280 nan 0.000 0.521 410 Y N 0.238 120.625 120.300 0.146 0.000 2.609 410 Y HA 0.316 4.866 4.550 0.000 0.000 0.342 410 Y C -0.191 175.575 175.900 -0.222 0.000 1.058 410 Y CA -1.421 56.645 58.100 -0.056 0.000 1.055 410 Y CB 1.177 39.534 38.460 -0.170 0.000 1.292 410 Y HN -0.298 nan 8.280 nan 0.000 0.476 411 K N 1.569 121.868 120.400 -0.170 0.000 2.276 411 K HA 0.469 4.789 4.320 0.000 0.000 0.283 411 K C -1.623 174.671 176.600 -0.511 0.000 1.044 411 K CA 0.171 56.338 56.287 -0.201 0.000 0.944 411 K CB 0.118 32.549 32.500 -0.115 0.000 1.012 411 K HN 0.386 nan 8.250 nan 0.000 0.472 412 F N 0.510 120.474 119.950 0.023 0.000 2.603 412 F HA 0.333 4.860 4.527 0.000 0.000 0.317 412 F C 0.355 176.092 175.800 -0.106 0.000 1.066 412 F CA -1.134 56.831 58.000 -0.058 0.000 0.941 412 F CB 1.594 40.569 39.000 -0.041 0.000 1.291 412 F HN 0.334 nan 8.300 nan 0.000 0.472 413 N N 3.863 122.557 118.700 -0.009 0.000 2.663 413 N HA 0.035 4.775 4.740 0.000 0.000 0.250 413 N C -0.485 174.979 175.510 -0.077 0.000 1.129 413 N CA 0.092 53.101 53.050 -0.068 0.000 0.995 413 N CB -0.148 38.263 38.487 -0.127 0.000 1.324 413 N HN 0.742 nan 8.380 nan 0.000 0.512 414 N N 1.254 119.941 118.700 -0.022 0.000 2.686 414 N HA -0.257 4.483 4.740 0.000 0.000 0.261 414 N C -1.038 174.445 175.510 -0.045 0.000 1.001 414 N CA 0.768 53.805 53.050 -0.023 0.000 0.764 414 N CB -0.773 37.696 38.487 -0.030 0.000 0.898 414 N HN 0.415 nan 8.380 nan 0.000 0.544 415 R N 0.082 120.561 120.500 -0.035 0.000 2.720 415 R HA 0.589 4.929 4.340 0.000 0.000 0.272 415 R C 0.864 177.145 176.300 -0.031 0.000 0.991 415 R CA -0.210 55.852 56.100 -0.064 0.000 1.010 415 R CB 1.404 31.618 30.300 -0.142 0.000 1.141 415 R HN 0.538 nan 8.270 nan 0.000 0.494 416 T N -3.039 111.503 114.554 -0.020 0.000 2.937 416 T HA 0.158 4.508 4.350 0.000 0.000 0.283 416 T C 1.342 176.025 174.700 -0.027 0.000 1.012 416 T CA -0.345 61.747 62.100 -0.014 0.000 0.997 416 T CB 1.245 70.110 68.868 -0.005 0.000 1.136 416 T HN 0.507 nan 8.240 nan 0.000 0.551 417 S N -0.169 115.528 115.700 -0.005 0.000 2.447 417 S HA -0.093 4.377 4.470 0.000 0.000 0.233 417 S C 1.877 176.444 174.600 -0.056 0.000 1.006 417 S CA 0.924 59.137 58.200 0.022 0.000 0.957 417 S CB -0.987 62.274 63.200 0.102 0.000 0.773 417 S HN 0.537 nan 8.310 nan 0.000 0.507 418 V N 1.972 121.851 119.914 -0.057 0.000 2.453 418 V HA -0.075 4.045 4.120 0.000 0.000 0.247 418 V C 2.601 178.604 176.094 -0.152 0.000 1.048 418 V CA 1.986 64.221 62.300 -0.109 0.000 1.049 418 V CB -0.790 31.005 31.823 -0.048 0.000 0.672 418 V HN 0.481 nan 8.190 nan 0.000 0.457 419 M N -0.882 118.685 119.600 -0.056 0.000 2.159 419 M HA -0.156 4.324 4.480 0.000 0.000 0.263 419 M C 2.130 178.428 176.300 -0.003 0.000 1.063 419 M CA 1.703 57.034 55.300 0.051 0.000 1.110 419 M CB -0.419 32.295 32.600 0.191 0.000 1.374 419 M HN 0.260 nan 8.290 nan 0.000 0.411 420 L N 0.419 121.571 121.223 -0.119 0.000 2.017 420 L HA -0.195 4.145 4.340 0.000 0.000 0.208 420 L C 2.530 178.918 176.870 -0.803 0.000 1.073 420 L CA 1.716 56.366 54.840 -0.318 0.000 0.745 420 L CB -0.920 41.002 42.059 -0.227 0.000 0.894 420 L HN 0.223 nan 8.230 nan 0.000 0.432 421 K N -0.058 119.641 120.400 -1.170 0.000 2.044 421 K HA -0.228 4.092 4.320 0.000 0.000 0.210 421 K C 1.645 177.822 176.600 -0.705 0.000 1.049 421 K CA 2.009 57.352 56.287 -1.573 0.000 0.927 421 K CB -0.370 31.432 32.500 -1.164 0.000 0.713 421 K HN 0.338 nan 8.250 nan 0.000 0.443 422 D N 0.164 120.292 120.400 -0.454 0.000 2.144 422 D HA -0.144 4.496 4.640 0.000 0.000 0.200 422 D C 2.120 178.213 176.300 -0.345 0.000 0.978 422 D CA 0.860 54.686 54.000 -0.291 0.000 0.833 422 D CB -0.101 40.593 40.800 -0.176 0.000 0.961 422 D HN 0.141 nan 8.370 nan 0.000 0.470 423 R N 0.416 120.603 120.500 -0.521 0.000 2.092 423 R HA -0.108 4.232 4.340 0.000 0.000 0.231 423 R C 2.146 178.173 176.300 -0.455 0.000 1.119 423 R CA 1.026 56.680 56.100 -0.744 0.000 0.970 423 R CB -0.974 28.331 30.300 -1.659 0.000 0.864 423 R HN 0.340 nan 8.270 nan 0.000 0.440 424 W N 1.291 122.252 121.300 -0.565 0.000 2.358 424 W HA -0.232 4.428 4.660 0.000 0.000 0.303 424 W C 1.952 178.336 176.519 -0.224 0.000 1.208 424 W CA 1.835 58.979 57.345 -0.335 0.000 1.274 424 W CB -0.195 29.088 29.460 -0.295 0.000 1.138 424 W HN 0.212 nan 8.180 nan 0.000 0.515 425 R N -0.077 120.335 120.500 -0.146 0.000 2.081 425 R HA -0.153 4.187 4.340 0.000 0.000 0.235 425 R C 2.181 178.352 176.300 -0.215 0.000 1.131 425 R CA 2.426 58.432 56.100 -0.156 0.000 0.960 425 R CB -0.705 29.534 30.300 -0.101 0.000 0.856 425 R HN -0.055 nan 8.270 nan 0.000 0.436 426 T N 1.023 115.436 114.554 -0.235 0.000 2.788 426 T HA -0.128 4.222 4.350 0.000 0.000 0.268 426 T C 1.789 176.344 174.700 -0.241 0.000 1.044 426 T CA 1.682 63.655 62.100 -0.211 0.000 1.139 426 T CB -0.088 68.651 68.868 -0.215 0.000 0.867 426 T HN 0.263 nan 8.240 nan 0.000 0.454 427 M N 0.653 120.049 119.600 -0.339 0.000 2.117 427 M HA -0.108 4.372 4.480 0.000 0.000 0.262 427 M C 2.316 178.402 176.300 -0.357 0.000 1.065 427 M CA 1.644 56.725 55.300 -0.365 0.000 1.114 427 M CB -0.406 31.878 32.600 -0.526 0.000 1.361 427 M HN 0.163 nan 8.290 nan 0.000 0.408 428 K N 0.188 120.340 120.400 -0.413 0.000 2.026 428 K HA -0.161 4.159 4.320 0.000 0.000 0.208 428 K C 2.154 178.645 176.600 -0.183 0.000 1.048 428 K CA 0.994 57.100 56.287 -0.302 0.000 0.929 428 K CB -0.288 32.052 32.500 -0.267 0.000 0.713 428 K HN 0.134 nan 8.250 nan 0.000 0.439 429 K N 1.641 121.946 120.400 -0.159 0.000 2.103 429 K HA -0.102 4.218 4.320 0.000 0.000 0.207 429 K C 0.882 177.427 176.600 -0.092 0.000 1.048 429 K CA 1.000 57.223 56.287 -0.106 0.000 0.930 429 K CB -0.196 32.248 32.500 -0.094 0.000 0.716 429 K HN 0.073 nan 8.250 nan 0.000 0.444 430 L N 0.000 121.159 121.223 -0.107 0.000 2.949 430 L HA 0.000 4.340 4.340 0.000 0.000 0.249 430 L CA 0.000 54.795 54.840 -0.076 0.000 0.813 430 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 430 L HN 0.000 nan 8.230 nan 0.000 0.502