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_A 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 0.000 176.594 176.600 -0.010 0.000 0.988 379 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 379 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 380 R N 0.921 121.420 120.500 -0.001 0.000 2.698 380 R HA 0.156 4.493 4.340 -0.004 0.000 0.266 380 R C -0.764 175.533 176.300 -0.004 0.000 1.026 380 R CA 0.655 56.759 56.100 0.006 0.000 1.102 380 R CB 0.111 30.422 30.300 0.019 0.000 0.978 380 R HN 0.599 nan 8.270 nan 0.000 0.436 381 Q N 2.556 122.351 119.800 -0.009 0.000 2.414 381 Q HA 0.461 4.798 4.340 -0.004 0.000 0.256 381 Q C -1.251 174.733 176.000 -0.026 0.000 0.974 381 Q CA -0.584 55.192 55.803 -0.046 0.000 0.723 381 Q CB 1.421 30.090 28.738 -0.115 0.000 1.281 381 Q HN 0.811 nan 8.270 nan 0.000 0.470 382 A N 2.802 125.645 122.820 0.038 0.000 2.429 382 A HA 0.211 4.528 4.320 -0.004 0.000 0.242 382 A C -1.000 176.650 177.584 0.109 0.000 1.088 382 A CA 0.080 52.200 52.037 0.139 0.000 0.784 382 A CB 0.229 19.300 19.000 0.120 0.000 1.038 382 A HN 0.742 nan 8.150 nan 0.000 0.501 383 W N 0.912 122.234 121.300 0.036 0.000 2.338 383 W HA 0.511 5.168 4.660 -0.006 0.000 0.307 383 W C -0.022 176.529 176.519 0.054 0.000 1.167 383 W CA -0.134 57.239 57.345 0.048 0.000 1.208 383 W CB 0.591 30.087 29.460 0.060 0.000 1.228 383 W HN 0.448 nan 8.180 nan 0.000 0.499 384 L N 4.769 126.080 121.223 0.146 0.000 2.439 384 L HA 0.121 4.458 4.340 -0.004 0.000 0.261 384 L C 1.799 178.738 176.870 0.116 0.000 1.153 384 L CA -0.760 54.129 54.840 0.081 0.000 0.808 384 L CB 0.537 42.532 42.059 -0.107 0.000 1.126 384 L HN 0.695 nan 8.230 nan 0.000 0.460 385 W N 0.690 122.061 121.300 0.119 0.000 2.350 385 W HA -0.153 4.509 4.660 0.003 0.000 0.289 385 W C 1.181 177.767 176.519 0.112 0.000 1.215 385 W CA 0.835 58.247 57.345 0.112 0.000 1.236 385 W CB -0.686 28.818 29.460 0.073 0.000 1.130 385 W HN 0.629 nan 8.180 nan 0.000 0.541 386 E N 1.214 120.881 120.200 -0.888 0.000 2.047 386 E HA -0.190 4.158 4.350 -0.004 0.000 0.191 386 E C 2.027 178.473 176.600 -0.258 0.000 0.987 386 E CA 2.161 58.073 56.400 -0.814 0.000 0.799 386 E CB -0.636 28.475 29.700 -0.980 0.000 0.752 386 E HN 0.377 nan 8.360 nan 0.000 0.449 387 E N 0.789 120.923 120.200 -0.110 0.000 2.085 387 E HA -0.203 4.144 4.350 -0.004 0.000 0.194 387 E C 1.550 178.402 176.600 0.420 0.000 0.994 387 E CA 1.288 57.788 56.400 0.167 0.000 0.801 387 E CB -0.156 29.729 29.700 0.308 0.000 0.743 387 E HN 0.271 nan 8.360 nan 0.000 0.453 388 D N 0.723 121.355 120.400 0.386 0.000 2.144 388 D HA -0.165 4.473 4.640 -0.004 0.000 0.199 388 D C 1.806 178.261 176.300 0.258 0.000 0.984 388 D CA 1.037 55.238 54.000 0.336 0.000 0.834 388 D CB -0.179 40.781 40.800 0.267 0.000 0.955 388 D HN 0.118 nan 8.370 nan 0.000 0.465 389 K N 0.832 121.351 120.400 0.200 0.000 2.002 389 K HA -0.126 4.191 4.320 -0.004 0.000 0.209 389 K C 1.739 178.388 176.600 0.082 0.000 1.048 389 K CA 1.368 57.752 56.287 0.162 0.000 0.930 389 K CB -0.082 32.525 32.500 0.179 0.000 0.714 389 K HN 0.082 nan 8.250 nan 0.000 0.438 390 N N 0.559 119.259 118.700 -0.001 0.000 2.104 390 N HA -0.191 4.546 4.740 -0.004 0.000 0.190 390 N C 1.813 177.235 175.510 -0.146 0.000 1.024 390 N CA 1.050 53.989 53.050 -0.185 0.000 0.853 390 N CB -0.145 38.095 38.487 -0.413 0.000 1.008 390 N HN 0.093 nan 8.380 nan 0.000 0.424 391 L N 1.884 123.271 121.223 0.273 0.000 1.989 391 L HA -0.145 4.193 4.340 -0.004 0.000 0.211 391 L C 2.151 179.110 176.870 0.148 0.000 1.071 391 L CA 1.647 56.692 54.840 0.342 0.000 0.749 391 L CB -0.514 41.815 42.059 0.449 0.000 0.890 391 L HN 0.041 nan 8.230 nan 0.000 0.431 392 R N -1.064 119.581 120.500 0.241 0.000 2.081 392 R HA -0.127 4.210 4.340 -0.004 0.000 0.235 392 R C 2.258 178.599 176.300 0.069 0.000 1.131 392 R CA 1.571 57.830 56.100 0.265 0.000 0.960 392 R CB -0.352 30.124 30.300 0.295 0.000 0.856 392 R HN 0.442 nan 8.270 nan 0.000 0.436 393 S N -0.325 115.364 115.700 -0.018 0.000 2.368 393 S HA -0.114 4.354 4.470 -0.004 0.000 0.225 393 S C 1.961 176.483 174.600 -0.130 0.000 1.030 393 S CA 1.293 59.464 58.200 -0.050 0.000 0.999 393 S CB -0.406 62.781 63.200 -0.022 0.000 0.844 393 S HN 0.614 nan 8.310 nan 0.000 0.459 394 G N 1.399 109.961 108.800 -0.396 0.000 2.418 394 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.217 394 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.217 394 G C 1.448 176.338 174.900 -0.017 0.000 1.158 394 G CA 1.033 46.022 45.100 -0.184 0.000 0.771 394 G HN 0.429 nan 8.290 nan 0.000 0.545 395 V N 0.508 120.318 119.914 -0.173 0.000 2.407 395 V HA -0.160 3.958 4.120 -0.004 0.000 0.248 395 V C 2.926 178.920 176.094 -0.166 0.000 1.055 395 V CA 2.072 64.186 62.300 -0.310 0.000 1.049 395 V CB -0.474 30.937 31.823 -0.687 0.000 0.662 395 V HN 0.277 nan 8.190 nan 0.000 0.455 396 R N 0.079 120.529 120.500 -0.083 0.000 2.073 396 R HA -0.179 4.159 4.340 -0.004 0.000 0.234 396 R C 2.451 178.686 176.300 -0.107 0.000 1.134 396 R CA 1.896 57.965 56.100 -0.053 0.000 0.952 396 R CB -0.338 29.959 30.300 -0.005 0.000 0.850 396 R HN 0.443 nan 8.270 nan 0.000 0.433 397 K N -0.779 119.535 120.400 -0.144 0.000 2.103 397 K HA -0.130 4.188 4.320 -0.004 0.000 0.204 397 K C 1.046 177.313 176.600 -0.555 0.000 1.052 397 K CA 1.378 57.455 56.287 -0.350 0.000 0.945 397 K CB 0.154 32.399 32.500 -0.425 0.000 0.722 397 K HN 0.174 nan 8.250 nan 0.000 0.443 398 Y N -0.757 119.488 120.300 -0.091 0.000 2.462 398 Y HA 0.309 4.856 4.550 -0.005 0.000 0.253 398 Y C 0.614 176.399 175.900 -0.192 0.000 1.095 398 Y CA 0.295 58.313 58.100 -0.138 0.000 1.283 398 Y CB 1.370 39.749 38.460 -0.136 0.000 1.138 398 Y HN 0.209 nan 8.280 nan 0.000 0.522 399 G N 1.343 110.072 108.800 -0.118 0.000 2.712 399 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.686 399 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.686 399 G C -0.766 173.895 174.900 -0.398 0.000 1.181 399 G CA -0.779 44.199 45.100 -0.203 0.000 0.762 399 G HN 0.156 nan 8.290 nan 0.000 0.641 400 E N 0.366 120.309 120.200 -0.428 0.000 2.415 400 E HA 0.408 4.756 4.350 -0.004 0.000 0.263 400 E C 1.552 177.697 176.600 -0.759 0.000 0.995 400 E CA 1.333 57.339 56.400 -0.657 0.000 0.915 400 E CB 0.075 29.615 29.700 -0.267 0.000 0.951 400 E HN 2.301 nan 8.360 nan 0.000 0.449 401 G N 4.103 111.990 108.800 -1.522 0.000 2.213 401 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.236 401 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.236 401 G C 0.229 174.365 174.900 -1.274 0.000 0.991 401 G CA 0.245 44.608 45.100 -1.229 0.000 0.629 401 G HN 0.677 nan 8.290 nan 0.000 0.517 402 N N 0.653 118.695 118.700 -1.096 0.000 2.994 402 N HA 0.383 5.120 4.740 -0.004 0.000 0.306 402 N C 1.231 176.449 175.510 -0.486 0.000 1.348 402 N CA -0.449 52.252 53.050 -0.581 0.000 1.109 402 N CB -0.113 38.181 38.487 -0.321 0.000 1.415 402 N HN 0.642 nan 8.380 nan 0.000 0.529 403 W N 0.000 121.243 121.300 -0.095 0.000 2.338 403 W HA -0.169 4.488 4.660 -0.005 0.000 0.304 403 W C 2.120 178.590 176.519 -0.082 0.000 1.212 403 W CA 0.328 57.612 57.345 -0.102 0.000 1.264 403 W CB -0.323 29.081 29.460 -0.092 0.000 1.142 403 W HN 0.184 nan 8.180 nan 0.000 0.512 404 S N 0.178 115.949 115.700 0.119 0.000 2.383 404 S HA -0.132 4.336 4.470 -0.004 0.000 0.227 404 S C 1.846 176.452 174.600 0.010 0.000 1.026 404 S CA 0.997 59.233 58.200 0.060 0.000 0.981 404 S CB -0.267 62.957 63.200 0.040 0.000 0.818 404 S HN 0.120 nan 8.310 nan 0.000 0.472 405 K N 1.236 121.595 120.400 -0.068 0.000 2.097 405 K HA 0.119 4.436 4.320 -0.004 0.000 0.205 405 K C 1.909 178.418 176.600 -0.153 0.000 1.050 405 K CA 0.811 56.998 56.287 -0.166 0.000 0.938 405 K CB -0.486 31.798 32.500 -0.360 0.000 0.718 405 K HN 0.392 nan 8.250 nan 0.000 0.442 406 I N 0.748 121.275 120.570 -0.072 0.000 2.202 406 I HA -0.275 3.892 4.170 -0.004 0.000 0.242 406 I C 2.272 178.635 176.117 0.408 0.000 1.091 406 I CA 0.558 61.977 61.300 0.199 0.000 1.368 406 I CB -0.207 37.905 38.000 0.187 0.000 1.058 406 I HN 0.024 nan 8.210 nan 0.000 0.410 407 L N 0.296 121.651 121.223 0.219 0.000 2.127 407 L HA -0.202 4.136 4.340 -0.004 0.000 0.211 407 L C 2.065 179.088 176.870 0.255 0.000 1.089 407 L CA 1.799 56.765 54.840 0.210 0.000 0.757 407 L CB -0.421 41.671 42.059 0.054 0.000 0.899 407 L HN 0.127 nan 8.230 nan 0.000 0.434 408 L N -1.358 119.955 121.223 0.149 0.000 2.240 408 L HA -0.075 4.262 4.340 -0.004 0.000 0.211 408 L C 1.804 178.588 176.870 -0.143 0.000 1.106 408 L CA 1.480 56.311 54.840 -0.015 0.000 0.793 408 L CB -0.731 41.258 42.059 -0.117 0.000 0.927 408 L HN 0.394 nan 8.230 nan 0.000 0.446 409 H N -3.384 115.708 119.070 0.038 0.000 2.586 409 H HA 0.269 4.822 4.556 -0.005 0.000 0.273 409 H C -0.838 174.280 175.328 -0.350 0.000 0.997 409 H CA 0.001 55.967 56.048 -0.137 0.000 1.177 409 H CB 0.187 29.837 29.762 -0.187 0.000 1.471 409 H HN 0.093 nan 8.280 nan 0.000 0.538 410 Y N -0.463 119.970 120.300 0.221 0.000 2.581 410 Y HA 0.359 4.906 4.550 -0.005 0.000 0.345 410 Y C -0.048 175.774 175.900 -0.130 0.000 1.036 410 Y CA -1.681 56.428 58.100 0.015 0.000 1.042 410 Y CB 1.176 39.590 38.460 -0.078 0.000 1.289 410 Y HN -0.282 nan 8.280 nan 0.000 0.471 411 K N 1.278 121.585 120.400 -0.155 0.000 2.276 411 K HA 0.560 4.877 4.320 -0.004 0.000 0.283 411 K C -1.964 174.331 176.600 -0.509 0.000 1.044 411 K CA 0.057 56.229 56.287 -0.192 0.000 0.944 411 K CB 0.052 32.465 32.500 -0.147 0.000 1.012 411 K HN 0.497 nan 8.250 nan 0.000 0.472 412 F N 1.499 121.449 119.950 -0.001 0.000 2.613 412 F HA 0.337 4.862 4.527 -0.003 0.000 0.314 412 F C 0.378 176.096 175.800 -0.137 0.000 1.075 412 F CA -1.073 56.883 58.000 -0.073 0.000 0.945 412 F CB 1.552 40.526 39.000 -0.043 0.000 1.310 412 F HN 0.396 nan 8.300 nan 0.000 0.467 413 N N 2.467 121.147 118.700 -0.034 0.000 2.671 413 N HA -0.002 4.736 4.740 -0.004 0.000 0.274 413 N C -0.385 175.057 175.510 -0.114 0.000 1.188 413 N CA 0.237 53.217 53.050 -0.117 0.000 1.065 413 N CB -0.445 37.920 38.487 -0.203 0.000 1.415 413 N HN 0.644 nan 8.380 nan 0.000 0.511 414 N N 1.474 120.146 118.700 -0.047 0.000 2.667 414 N HA -0.232 4.506 4.740 -0.004 0.000 0.263 414 N C -1.025 174.445 175.510 -0.068 0.000 1.038 414 N CA 0.743 53.767 53.050 -0.043 0.000 0.749 414 N CB -0.318 38.137 38.487 -0.053 0.000 0.892 414 N HN 0.455 nan 8.380 nan 0.000 0.546 415 R N -0.645 119.821 120.500 -0.056 0.000 2.873 415 R HA 0.659 4.996 4.340 -0.004 0.000 0.264 415 R C 0.360 176.631 176.300 -0.049 0.000 1.026 415 R CA -0.414 55.634 56.100 -0.088 0.000 1.002 415 R CB 1.103 31.297 30.300 -0.176 0.000 1.174 415 R HN 0.373 nan 8.270 nan 0.000 0.488 416 T N -2.757 111.775 114.554 -0.038 0.000 2.948 416 T HA 0.132 4.479 4.350 -0.004 0.000 0.285 416 T C 1.406 176.084 174.700 -0.036 0.000 1.019 416 T CA -0.427 61.658 62.100 -0.025 0.000 1.013 416 T CB 1.512 70.372 68.868 -0.014 0.000 1.117 416 T HN 0.606 nan 8.240 nan 0.000 0.533 417 S N 0.184 115.878 115.700 -0.010 0.000 2.382 417 S HA -0.133 4.335 4.470 -0.004 0.000 0.228 417 S C 1.958 176.515 174.600 -0.071 0.000 1.027 417 S CA 1.221 59.433 58.200 0.020 0.000 0.991 417 S CB -1.166 62.093 63.200 0.098 0.000 0.823 417 S HN 0.551 nan 8.310 nan 0.000 0.469 418 V N 2.093 121.963 119.914 -0.072 0.000 2.407 418 V HA -0.141 3.976 4.120 -0.004 0.000 0.248 418 V C 2.637 178.631 176.094 -0.166 0.000 1.055 418 V CA 2.144 64.364 62.300 -0.133 0.000 1.049 418 V CB -0.860 30.925 31.823 -0.064 0.000 0.662 418 V HN 0.478 nan 8.190 nan 0.000 0.455 419 M N -0.904 118.659 119.600 -0.062 0.000 2.117 419 M HA -0.174 4.303 4.480 -0.004 0.000 0.262 419 M C 2.125 178.440 176.300 0.025 0.000 1.065 419 M CA 1.766 57.100 55.300 0.057 0.000 1.114 419 M CB -0.437 32.266 32.600 0.170 0.000 1.361 419 M HN 0.259 nan 8.290 nan 0.000 0.408 420 L N 0.373 121.546 121.223 -0.082 0.000 2.046 420 L HA -0.196 4.142 4.340 -0.004 0.000 0.208 420 L C 2.468 178.935 176.870 -0.671 0.000 1.077 420 L CA 1.701 56.404 54.840 -0.228 0.000 0.747 420 L CB -1.002 40.961 42.059 -0.161 0.000 0.896 420 L HN 0.237 nan 8.230 nan 0.000 0.432 421 K N -0.191 119.574 120.400 -1.058 0.000 2.097 421 K HA -0.184 4.134 4.320 -0.004 0.000 0.206 421 K C 1.497 177.680 176.600 -0.695 0.000 1.049 421 K CA 1.580 56.911 56.287 -1.593 0.000 0.933 421 K CB -0.192 31.427 32.500 -1.468 0.000 0.717 421 K HN 0.308 nan 8.250 nan 0.000 0.442 422 D N 0.282 120.423 120.400 -0.432 0.000 2.149 422 D HA -0.118 4.520 4.640 -0.004 0.000 0.201 422 D C 2.071 178.192 176.300 -0.298 0.000 0.972 422 D CA 0.730 54.572 54.000 -0.264 0.000 0.835 422 D CB 0.003 40.709 40.800 -0.156 0.000 0.966 422 D HN 0.123 nan 8.370 nan 0.000 0.476 423 R N 0.314 120.548 120.500 -0.443 0.000 2.092 423 R HA -0.100 4.238 4.340 -0.004 0.000 0.231 423 R C 2.133 178.200 176.300 -0.387 0.000 1.119 423 R CA 1.027 56.727 56.100 -0.666 0.000 0.970 423 R CB -0.965 28.436 30.300 -1.498 0.000 0.864 423 R HN 0.312 nan 8.270 nan 0.000 0.440 424 W N 1.425 122.441 121.300 -0.474 0.000 2.363 424 W HA -0.197 4.460 4.660 -0.005 0.000 0.296 424 W C 1.862 178.274 176.519 -0.178 0.000 1.212 424 W CA 1.723 58.916 57.345 -0.254 0.000 1.260 424 W CB -0.154 29.219 29.460 -0.145 0.000 1.131 424 W HN 0.215 nan 8.180 nan 0.000 0.530 425 R N 0.518 120.959 120.500 -0.099 0.000 2.081 425 R HA -0.188 4.149 4.340 -0.004 0.000 0.235 425 R C 2.466 178.651 176.300 -0.191 0.000 1.131 425 R CA 2.818 58.844 56.100 -0.122 0.000 0.960 425 R CB -0.788 29.460 30.300 -0.086 0.000 0.856 425 R HN 0.164 nan 8.270 nan 0.000 0.436 426 T N -1.388 113.039 114.554 -0.213 0.000 2.821 426 T HA -0.109 4.239 4.350 -0.004 0.000 0.267 426 T C 2.022 176.581 174.700 -0.235 0.000 1.046 426 T CA 1.342 63.323 62.100 -0.198 0.000 1.139 426 T CB -0.196 68.554 68.868 -0.196 0.000 0.871 426 T HN 0.203 nan 8.240 nan 0.000 0.454 427 M N 0.875 120.283 119.600 -0.320 0.000 2.159 427 M HA -0.033 4.445 4.480 -0.004 0.000 0.263 427 M C 2.454 178.521 176.300 -0.388 0.000 1.063 427 M CA 1.727 56.812 55.300 -0.359 0.000 1.110 427 M CB -0.343 31.972 32.600 -0.475 0.000 1.374 427 M HN 0.287 nan 8.290 nan 0.000 0.411 428 K N -0.028 120.102 120.400 -0.449 0.000 2.155 428 K HA -0.120 4.197 4.320 -0.004 0.000 0.203 428 K C 1.646 178.123 176.600 -0.205 0.000 1.052 428 K CA 0.814 56.890 56.287 -0.352 0.000 0.948 428 K CB -0.126 32.182 32.500 -0.319 0.000 0.728 428 K HN 0.205 nan 8.250 nan 0.000 0.448 429 K N 1.126 121.420 120.400 -0.177 0.000 2.546 429 K HA 0.110 4.427 4.320 -0.004 0.000 0.198 429 K C -0.467 176.069 176.600 -0.107 0.000 1.028 429 K CA 0.080 56.296 56.287 -0.118 0.000 1.150 429 K CB 0.071 32.511 32.500 -0.100 0.000 0.876 429 K HN 0.012 nan 8.250 nan 0.000 0.508 430 L N 0.000 121.147 121.223 -0.127 0.000 2.949 430 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 430 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 430 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 430 L HN 0.000 nan 8.230 nan 0.000 0.502