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 2eps_1_A DATA FIRST_RESID 401 DATA SEQUENCE GSSGSSGSVG KPYICQSCGK GFSRPDHLNG HIKQVHTSER PHKCQVWVSG DATA SEQUENCE PSSG 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 401 G HA2 0.000 nan 3.960 nan 0.000 0.244 401 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 401 G C 0.000 174.902 174.900 0.004 0.000 0.946 401 G CA 0.000 45.102 45.100 0.003 0.000 0.502 402 S N 0.064 115.767 115.700 0.004 0.000 2.339 402 S HA 0.111 4.584 4.470 0.005 0.000 0.213 402 S C 0.740 175.343 174.600 0.005 0.000 1.033 402 S CA 0.232 58.434 58.200 0.005 0.000 0.950 402 S CB 0.495 63.698 63.200 0.004 0.000 0.893 402 S HN -0.192 8.120 8.310 0.004 0.000 0.492 403 S N 1.763 117.466 115.700 0.004 0.000 3.486 403 S HA -0.233 4.239 4.470 0.004 0.000 0.371 403 S C -1.067 173.536 174.600 0.005 0.000 1.001 403 S CA 0.128 58.331 58.200 0.004 0.000 1.164 403 S CB -0.683 62.519 63.200 0.004 0.000 0.911 403 S HN 0.230 8.542 8.310 0.004 0.000 0.472 404 G N -0.907 107.896 108.800 0.005 0.000 2.562 404 G HA2 0.026 3.990 3.960 0.007 0.000 0.190 404 G HA3 0.026 3.991 3.960 0.007 0.000 0.190 404 G C -1.378 173.527 174.900 0.007 0.000 1.196 404 G CA 0.476 45.580 45.100 0.007 0.000 0.986 404 G HN -0.719 7.567 8.290 0.005 0.007 0.512 405 S N -1.254 114.451 115.700 0.008 0.000 3.783 405 S HA -0.195 4.281 4.470 0.010 0.000 0.360 405 S C -0.537 174.068 174.600 0.009 0.000 1.006 405 S CA 0.157 58.362 58.200 0.009 0.000 1.115 405 S CB -0.555 62.650 63.200 0.008 0.000 0.893 405 S HN 0.209 8.525 8.310 0.009 0.000 0.475 406 S N -0.700 115.007 115.700 0.010 0.000 2.618 406 S HA 0.283 4.759 4.470 0.011 0.000 0.277 406 S C -0.403 174.205 174.600 0.013 0.000 1.138 406 S CA -0.991 57.215 58.200 0.010 0.000 0.844 406 S CB 1.690 64.895 63.200 0.008 0.000 1.127 406 S HN -0.262 8.054 8.310 0.011 0.000 0.474 407 G N 0.092 108.900 108.800 0.014 0.000 3.234 407 G HA2 0.400 4.372 3.960 0.019 0.000 0.159 407 G HA3 0.400 4.373 3.960 0.022 0.000 0.159 407 G C -1.328 173.579 174.900 0.012 0.000 1.175 407 G CA -0.756 44.355 45.100 0.017 0.000 0.900 407 G HN 0.099 8.396 8.290 0.012 0.000 0.621 408 S N -0.183 115.526 115.700 0.014 0.000 2.532 408 S HA 0.083 4.553 4.470 0.001 0.000 0.299 408 S C -0.093 174.509 174.600 0.003 0.000 1.105 408 S CA -0.635 57.568 58.200 0.005 0.000 1.018 408 S CB 1.536 64.737 63.200 0.001 0.000 1.021 408 S HN -0.162 8.161 8.310 0.022 0.000 0.483 409 V N 6.550 126.462 119.914 -0.003 0.000 2.313 409 V HA -0.025 4.094 4.120 -0.002 0.000 0.252 409 V C 0.235 176.321 176.094 -0.013 0.000 1.112 409 V CA 0.623 62.919 62.300 -0.006 0.000 0.984 409 V CB -2.064 29.755 31.823 -0.006 0.000 1.157 409 V HN 0.700 8.887 8.190 -0.005 0.000 0.493 410 G N 8.038 116.829 108.800 -0.016 0.000 4.399 410 G HA2 -0.145 3.798 3.960 -0.028 0.000 0.158 410 G HA3 -0.145 3.797 3.960 -0.029 0.000 0.158 410 G C -1.732 173.147 174.900 -0.035 0.000 1.911 410 G CA 0.404 45.488 45.100 -0.027 0.000 0.926 410 G HN -0.239 8.045 8.290 -0.010 0.000 0.292 411 K N 2.732 123.116 120.400 -0.027 0.000 2.300 411 K HA 0.550 4.884 4.320 -0.045 -0.041 0.264 411 K C -1.486 175.133 176.600 0.032 0.000 1.083 411 K CA -2.730 53.547 56.287 -0.016 0.000 0.958 411 K CB -0.018 32.469 32.500 -0.022 0.000 1.318 411 K HN -0.038 8.197 8.250 -0.025 0.000 0.448 412 P HA -0.084 4.394 4.420 0.098 0.000 0.215 412 P C -0.438 177.032 177.300 0.282 0.000 1.157 412 P CA 0.941 64.113 63.100 0.120 0.000 0.859 412 P CB 0.573 32.333 31.700 0.101 0.000 0.786 413 Y N -1.399 118.954 120.300 0.089 0.000 2.781 413 Y HA -0.208 4.388 4.550 0.076 0.000 0.365 413 Y C -0.885 175.110 175.900 0.159 0.000 1.291 413 Y CA -0.795 57.371 58.100 0.110 0.000 1.772 413 Y CB -2.329 36.205 38.460 0.122 0.000 1.361 413 Y HN -0.618 7.766 8.280 0.174 0.000 0.484 414 I N 3.131 123.853 120.570 0.252 0.000 2.336 414 I HA 0.234 4.720 4.170 0.240 -0.172 0.292 414 I C 0.709 176.927 176.117 0.168 0.000 0.991 414 I CA -4.007 57.412 61.300 0.199 0.000 1.227 414 I CB 0.063 38.139 38.000 0.126 0.000 1.366 414 I HN -0.235 8.100 8.210 0.209 0.000 0.466 415 C N 8.235 127.665 119.300 0.216 0.000 2.538 415 C HA -0.153 4.399 4.460 0.152 0.000 0.408 415 C C 1.054 176.108 174.990 0.107 0.000 1.421 415 C CA 0.461 59.594 59.018 0.191 0.000 1.642 415 C CB 0.404 28.341 27.740 0.329 0.000 2.553 415 C HN 0.336 8.617 8.230 0.279 0.116 0.604 416 Q N 7.103 126.928 119.800 0.041 0.000 2.228 416 Q HA 0.068 4.418 4.340 0.017 0.000 0.211 416 Q C -0.246 175.721 176.000 -0.056 0.000 0.890 416 Q CA 1.330 57.132 55.803 -0.002 0.000 0.953 416 Q CB -0.190 28.536 28.738 -0.020 0.000 1.053 416 Q HN 0.665 8.954 8.270 0.033 0.000 0.471 417 S N -1.738 113.906 115.700 -0.094 0.000 2.807 417 S HA 0.113 4.451 4.470 -0.219 0.000 0.247 417 S C -0.055 174.498 174.600 -0.078 0.000 1.078 417 S CA 1.219 59.250 58.200 -0.281 0.000 0.867 417 S CB 0.913 63.495 63.200 -1.030 0.000 0.797 417 S HN 0.361 8.559 8.310 -0.005 0.110 0.515 418 C N -3.152 116.228 119.300 0.133 0.000 2.553 418 C HA 0.451 5.010 4.460 0.165 0.000 0.447 418 C C 0.467 175.546 174.990 0.149 0.000 1.351 418 C CA -0.376 58.776 59.018 0.222 0.000 2.354 418 C CB 2.456 30.435 27.740 0.397 0.000 2.905 418 C HN 0.276 8.629 8.230 0.205 0.000 0.554 419 G N -0.069 108.825 108.800 0.157 0.000 2.273 419 G HA2 -0.255 3.866 3.960 0.094 0.000 0.162 419 G HA3 -0.255 3.755 3.960 0.083 0.000 0.162 419 G C -0.424 174.536 174.900 0.101 0.000 1.006 419 G CA -0.434 44.730 45.100 0.106 0.000 0.704 419 G HN -0.082 8.336 8.290 0.213 0.000 0.487 420 K N 0.644 121.118 120.400 0.123 0.000 2.218 420 K HA -0.151 4.154 4.320 -0.024 0.000 0.250 420 K C -0.524 176.131 176.600 0.091 0.000 1.024 420 K CA 1.107 57.419 56.287 0.043 0.000 0.842 420 K CB 0.677 33.159 32.500 -0.031 0.000 1.041 420 K HN -0.620 7.741 8.250 0.185 0.000 0.522 421 G N -3.497 105.267 108.800 -0.060 0.000 2.719 421 G HA2 0.607 4.914 3.960 0.258 0.000 0.298 421 G HA3 0.607 4.558 3.960 -0.016 0.000 0.298 421 G C -2.076 172.702 174.900 -0.202 0.000 1.411 421 G CA -0.286 44.837 45.100 0.037 0.000 0.991 421 G HN -0.173 7.930 8.290 -0.313 0.000 0.509 422 F N 0.927 120.913 119.950 0.060 0.000 2.675 422 F HA 0.516 5.063 4.527 0.034 0.000 0.324 422 F C -0.960 174.844 175.800 0.007 0.000 1.106 422 F CA -1.805 56.235 58.000 0.066 0.000 0.970 422 F CB 3.977 43.062 39.000 0.142 0.000 1.385 422 F HN 0.526 8.986 8.300 0.447 0.109 0.489 423 S N -0.873 114.941 115.700 0.190 0.000 2.475 423 S HA 0.071 4.453 4.470 -0.146 0.000 0.224 423 S C 0.092 174.587 174.600 -0.175 0.000 1.042 423 S CA 1.020 59.200 58.200 -0.034 0.000 0.935 423 S CB 0.856 64.067 63.200 0.019 0.000 0.801 423 S HN 0.423 8.926 8.310 0.321 0.000 0.509 424 R N 0.022 120.549 120.500 0.045 0.000 2.787 424 R HA 0.467 4.720 4.340 -0.146 0.000 0.271 424 R C -1.663 174.765 176.300 0.214 0.000 0.993 424 R CA -3.110 52.955 56.100 -0.059 0.000 0.993 424 R CB 0.494 30.550 30.300 -0.406 0.000 1.155 424 R HN -0.488 7.963 8.270 0.301 0.000 0.486 425 P HA 0.007 4.651 4.420 0.373 0.000 0.215 425 P C 0.944 178.281 177.300 0.061 0.000 1.157 425 P CA 2.691 65.963 63.100 0.285 0.000 0.859 425 P CB 0.246 32.061 31.700 0.191 0.000 0.786 426 D N -3.063 117.332 120.400 -0.007 0.000 2.117 426 D HA -0.226 4.628 4.640 -0.014 -0.222 0.198 426 D C 2.061 178.382 176.300 0.034 0.000 0.982 426 D CA 3.375 57.364 54.000 -0.019 0.000 0.828 426 D CB -0.520 40.255 40.800 -0.043 0.000 0.967 426 D HN 0.499 8.848 8.370 -0.035 0.000 0.464 427 H N -0.357 118.724 119.070 0.017 0.000 2.289 427 H HA -0.266 4.317 4.556 0.045 0.000 0.296 427 H C 2.191 177.325 175.328 -0.324 0.000 1.091 427 H CA 2.103 58.158 56.048 0.013 0.000 1.274 427 H CB 0.005 29.889 29.762 0.203 0.000 1.364 427 H HN -0.406 7.819 8.280 -0.092 0.000 0.490 428 L N -1.471 119.472 121.223 -0.465 0.000 2.046 428 L HA -0.327 2.247 4.340 -2.944 0.000 0.208 428 L C 0.968 177.568 176.870 -0.450 0.000 1.077 428 L CA 2.881 57.030 54.840 -1.152 0.000 0.747 428 L CB -0.189 41.543 42.059 -0.544 0.000 0.896 428 L HN -0.577 7.595 8.230 -0.097 0.000 0.432 429 N N -0.243 118.344 118.700 -0.189 0.000 2.021 429 N HA -0.540 4.158 4.740 -0.070 0.000 0.198 429 N C 2.078 177.557 175.510 -0.053 0.000 1.041 429 N CA 3.760 56.760 53.050 -0.084 0.000 0.862 429 N CB -0.463 37.995 38.487 -0.048 0.000 1.048 429 N HN -0.348 7.945 8.380 -0.146 0.000 0.427 430 G N -1.825 106.956 108.800 -0.032 0.000 2.505 430 G HA2 -0.422 3.541 3.960 0.006 0.000 0.220 430 G HA3 -0.422 3.560 3.960 0.038 0.000 0.220 430 G C 0.526 175.436 174.900 0.017 0.000 1.145 430 G CA 2.178 47.283 45.100 0.008 0.000 0.761 430 G HN -0.004 8.269 8.290 -0.029 0.000 0.571 431 H N 2.269 121.285 119.070 -0.091 0.000 2.353 431 H HA -0.227 4.340 4.556 0.018 0.000 0.300 431 H C 2.144 177.476 175.328 0.007 0.000 1.090 431 H CA 2.910 58.944 56.048 -0.024 0.000 1.327 431 H CB -0.117 29.656 29.762 0.017 0.000 1.383 431 H HN -0.847 7.319 8.280 -0.020 0.102 0.508 432 I N -2.599 117.916 120.570 -0.091 0.000 2.830 432 I HA -0.314 3.887 4.170 0.051 0.000 0.263 432 I C 0.329 176.429 176.117 -0.028 0.000 1.230 432 I CA 2.731 64.026 61.300 -0.007 0.000 1.480 432 I CB -0.018 38.028 38.000 0.077 0.000 1.095 432 I HN -0.349 7.786 8.210 0.021 0.088 0.455 433 K N -2.317 118.054 120.400 -0.049 0.000 2.358 433 K HA -0.034 4.275 4.320 -0.018 0.000 0.200 433 K C 0.658 177.233 176.600 -0.042 0.000 1.030 433 K CA 0.874 57.143 56.287 -0.031 0.000 1.097 433 K CB 0.638 33.128 32.500 -0.017 0.000 0.862 433 K HN -0.283 7.767 8.250 -0.051 0.169 0.534 434 Q N -1.929 117.824 119.800 -0.077 0.000 2.342 434 Q HA 0.030 4.346 4.340 -0.040 0.000 0.261 434 Q C 0.185 176.117 176.000 -0.113 0.000 0.841 434 Q CA 1.462 57.227 55.803 -0.064 0.000 0.969 434 Q CB 1.578 30.303 28.738 -0.022 0.000 1.136 434 Q HN -0.077 7.931 8.270 -0.120 0.190 0.528 435 V N -2.426 117.339 119.914 -0.247 0.000 3.013 435 V HA -0.032 3.971 4.120 -0.195 0.000 0.238 435 V C 0.566 176.446 176.094 -0.356 0.000 1.161 435 V CA 1.612 63.709 62.300 -0.339 0.000 1.170 435 V CB 1.520 33.025 31.823 -0.530 0.000 0.917 435 V HN 0.113 8.006 8.190 -0.316 0.107 0.478 436 H N -3.474 115.460 119.070 -0.227 0.000 2.525 436 H HA 0.035 4.534 4.556 -0.095 0.000 0.275 436 H C 0.359 175.637 175.328 -0.082 0.000 0.984 436 H CA 0.769 56.736 56.048 -0.135 0.000 1.264 436 H CB 1.272 30.950 29.762 -0.140 0.000 1.432 436 H HN -0.866 7.177 8.280 -0.395 0.000 0.549 437 T N 1.333 115.896 114.554 0.014 0.000 2.819 437 T HA -0.414 3.945 4.350 0.015 0.000 0.282 437 T C -0.697 174.010 174.700 0.012 0.000 1.013 437 T CA 2.089 64.193 62.100 0.007 0.000 1.159 437 T CB 0.167 69.027 68.868 -0.014 0.000 1.007 437 T HN -0.183 8.035 8.240 -0.037 0.000 0.514 438 S N 4.255 119.965 115.700 0.016 0.000 2.636 438 S HA 0.205 4.682 4.470 0.012 0.000 0.268 438 S C -2.048 172.562 174.600 0.018 0.000 1.159 438 S CA -0.755 57.455 58.200 0.017 0.000 0.815 438 S CB 2.008 65.222 63.200 0.023 0.000 1.130 438 S HN -0.322 7.997 8.310 0.016 0.000 0.471 439 E N 0.319 120.530 120.200 0.018 0.000 2.195 439 E HA 0.369 4.736 4.350 0.028 0.000 0.271 439 E C -1.309 175.306 176.600 0.025 0.000 0.923 439 E CA -0.459 55.955 56.400 0.024 0.000 0.790 439 E CB 1.068 30.781 29.700 0.023 0.000 1.155 439 E HN 0.142 8.511 8.360 0.016 0.000 0.402 440 R N 2.220 122.743 120.500 0.038 0.000 2.673 440 R HA 0.429 4.781 4.340 0.020 0.000 0.281 440 R C -2.164 174.166 176.300 0.050 0.000 0.991 440 R CA -2.041 54.080 56.100 0.034 0.000 0.896 440 R CB 0.253 30.573 30.300 0.034 0.000 1.201 440 R HN 0.380 8.680 8.270 0.050 0.000 0.457 441 P HA 0.178 4.535 4.420 -0.104 0.000 0.271 441 P C -1.730 175.568 177.300 -0.003 0.000 1.218 441 P CA -0.281 62.788 63.100 -0.052 0.000 0.780 441 P CB 0.875 32.529 31.700 -0.077 0.000 0.901 442 H N -0.287 118.782 119.070 -0.001 0.000 2.855 442 H HA 0.242 4.801 4.556 0.005 0.000 0.363 442 H C -0.420 174.906 175.328 -0.002 0.000 1.185 442 H CA -1.368 54.682 56.048 0.003 0.000 1.174 442 H CB 1.404 31.171 29.762 0.007 0.000 1.857 442 H HN -0.218 7.691 8.280 -0.619 0.000 0.565 443 K N -0.789 119.706 120.400 0.158 0.000 2.229 443 K HA -0.093 4.228 4.320 0.001 0.000 0.250 443 K C 1.501 178.163 176.600 0.104 0.000 1.016 443 K CA -0.073 56.261 56.287 0.078 0.000 0.866 443 K CB 0.420 32.968 32.500 0.081 0.000 1.028 443 K HN 0.189 8.561 8.250 0.203 0.000 0.514 444 C N 0.608 119.930 119.300 0.036 0.000 2.389 444 C HA -0.177 4.302 4.460 0.032 0.000 0.416 444 C C -1.340 173.696 174.990 0.076 0.000 1.304 444 C CA 0.508 59.548 59.018 0.037 0.000 1.675 444 C CB -2.349 25.387 27.740 -0.008 0.000 1.989 444 C HN 0.612 8.842 8.230 -0.001 0.000 0.591 445 Q N -2.121 117.759 119.800 0.133 0.000 2.487 445 Q HA -0.303 4.094 4.340 0.095 0.000 0.279 445 Q C -1.618 174.428 176.000 0.076 0.000 1.228 445 Q CA 0.879 56.740 55.803 0.097 0.000 0.873 445 Q CB -2.188 26.596 28.738 0.077 0.000 1.260 445 Q HN -0.129 8.142 8.270 0.207 0.123 0.471 446 V N -3.826 116.140 119.914 0.087 0.000 3.174 446 V HA 0.026 4.219 4.120 0.122 0.000 0.280 446 V C -1.026 175.149 176.094 0.134 0.000 1.554 446 V CA -2.054 60.308 62.300 0.104 0.000 1.016 446 V CB 1.630 33.494 31.823 0.069 0.000 1.197 446 V HN -0.682 7.548 8.190 0.091 0.015 0.453 447 W N 6.774 128.082 121.300 0.013 0.000 2.329 447 W HA -0.120 4.548 4.660 0.013 0.000 0.324 447 W C -0.866 175.659 176.519 0.010 0.000 1.222 447 W CA 2.308 59.659 57.345 0.011 0.000 1.270 447 W CB 0.496 29.960 29.460 0.007 0.000 1.167 447 W HN 0.023 8.397 8.180 0.325 0.000 0.467 448 V N -2.474 117.238 119.914 -0.337 0.000 2.540 448 V HA 0.219 3.969 4.120 -0.618 0.000 0.302 448 V C -1.111 174.887 176.094 -0.160 0.000 1.035 448 V CA -0.545 61.482 62.300 -0.454 0.000 0.873 448 V CB 1.892 33.469 31.823 -0.410 0.000 0.992 448 V HN -0.481 7.755 8.190 0.077 0.000 0.428 449 S N 7.390 122.996 115.700 -0.158 0.000 2.599 449 S HA -0.055 4.385 4.470 -0.050 0.000 0.236 449 S C 0.474 175.032 174.600 -0.070 0.000 1.077 449 S CA -0.155 57.995 58.200 -0.082 0.000 0.906 449 S CB 0.921 64.078 63.200 -0.073 0.000 0.804 449 S HN 0.353 8.533 8.310 -0.217 0.000 0.497 450 G N 2.467 111.211 108.800 -0.093 0.000 2.418 450 G HA2 0.060 3.987 3.960 -0.055 0.000 0.276 450 G HA3 0.060 3.973 3.960 -0.078 0.000 0.276 450 G C -0.433 174.438 174.900 -0.048 0.000 1.442 450 G CA -0.708 44.351 45.100 -0.069 0.000 1.066 450 G HN -0.172 8.040 8.290 -0.131 0.000 0.553 451 P HA -0.074 4.338 4.420 -0.014 0.000 0.217 451 P C -0.523 176.770 177.300 -0.012 0.000 1.151 451 P CA 0.696 63.784 63.100 -0.019 0.000 0.828 451 P CB 0.524 32.214 31.700 -0.016 0.000 0.788 452 S N -3.991 111.696 115.700 -0.022 0.000 2.627 452 S HA 0.148 4.625 4.470 0.012 0.000 0.268 452 S C -2.430 172.157 174.600 -0.021 0.000 1.130 452 S CA -0.386 57.813 58.200 -0.002 0.000 0.819 452 S CB 1.266 64.476 63.200 0.017 0.000 1.100 452 S HN -0.556 7.731 8.310 -0.038 0.000 0.465 453 S N -0.365 115.350 115.700 0.024 0.000 2.611 453 S HA 0.185 4.661 4.470 0.010 0.000 0.270 453 S C -1.374 173.338 174.600 0.186 0.000 1.131 453 S CA 0.311 58.526 58.200 0.025 0.000 0.826 453 S CB 1.048 64.151 63.200 -0.160 0.000 1.095 453 S HN 0.292 8.647 8.310 0.075 0.000 0.461 454 G N 0.000 108.927 108.800 0.211 0.000 5.446 454 G HA2 0.000 nan 3.960 nan 0.000 0.244 454 G HA3 0.000 4.103 3.960 0.238 0.000 0.244 454 G CA 0.000 45.266 45.100 0.276 0.000 0.502 454 G HN 0.000 8.369 8.290 0.132 0.000 0.925