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 2apo_1_B DATA FIRST_RESID 403 DATA SEQUENCE EXRXKKCPKC GLYTLKEICP KCGEKTVIPK PPKFSLEDRW GKYRRXLKRA DATA SEQUENCE LKNKN 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 403 E HA 0.000 nan 4.350 nan 0.000 0.291 403 E C 0.000 176.606 176.600 0.011 0.000 1.382 403 E CA 0.000 56.405 56.400 0.009 0.000 0.976 403 E CB 0.000 29.705 29.700 0.009 0.000 0.812 408 K N 0.479 120.819 120.400 -0.100 0.000 2.525 408 K HA 0.347 4.667 4.320 0.001 0.000 0.254 408 K C -1.204 175.282 176.600 -0.191 0.000 0.934 408 K CA -0.610 55.503 56.287 -0.290 0.000 0.802 408 K CB 2.021 34.226 32.500 -0.492 0.000 1.295 408 K HN 0.694 nan 8.250 nan 0.000 0.433 409 C N 5.998 125.185 119.300 -0.188 0.000 2.566 409 C HA 0.326 4.786 4.460 0.001 0.000 0.393 409 C C -1.339 173.582 174.990 -0.115 0.000 1.309 409 C CA -1.815 57.134 59.018 -0.115 0.000 1.801 409 C CB 0.086 27.774 27.740 -0.087 0.000 2.493 409 C HN 0.690 nan 8.230 nan 0.000 0.575 410 P HA -0.076 nan 4.420 nan 0.000 0.219 410 P C 1.504 178.772 177.300 -0.054 0.000 1.146 410 P CA 1.323 64.385 63.100 -0.064 0.000 0.808 410 P CB 0.139 31.812 31.700 -0.044 0.000 0.779 411 K N -1.616 118.754 120.400 -0.050 0.000 2.102 411 K HA 0.048 4.369 4.320 0.001 0.000 0.206 411 K C 2.133 178.708 176.600 -0.041 0.000 1.031 411 K CA 1.299 57.563 56.287 -0.038 0.000 0.962 411 K CB -1.460 31.023 32.500 -0.030 0.000 0.811 411 K HN 0.208 nan 8.250 nan 0.000 0.453 412 C N 0.107 119.380 119.300 -0.046 0.000 2.446 412 C HA 0.288 4.749 4.460 0.001 0.000 0.279 412 C C 1.926 176.882 174.990 -0.056 0.000 1.366 412 C CA 0.333 59.326 59.018 -0.041 0.000 1.763 412 C CB -1.135 26.584 27.740 -0.035 0.000 1.929 412 C HN 0.901 nan 8.230 nan 0.000 0.509 413 G N 0.411 109.153 108.800 -0.096 0.000 2.143 413 G HA2 -0.227 3.734 3.960 0.001 0.000 0.248 413 G HA3 -0.227 3.734 3.960 0.001 0.000 0.248 413 G C 0.064 174.844 174.900 -0.199 0.000 0.991 413 G CA 0.401 45.413 45.100 -0.147 0.000 0.689 413 G HN 0.595 nan 8.290 nan 0.000 0.522 414 L N -0.046 121.081 121.223 -0.161 0.000 2.375 414 L HA 0.740 5.081 4.340 0.001 0.000 0.271 414 L C -0.113 176.637 176.870 -0.201 0.000 1.107 414 L CA -0.831 53.950 54.840 -0.098 0.000 0.806 414 L CB 0.651 42.694 42.059 -0.027 0.000 1.146 414 L HN 0.116 nan 8.230 nan 0.000 0.447 415 Y N 2.944 123.245 120.300 0.001 0.000 2.323 415 Y HA 0.507 5.058 4.550 0.001 0.000 0.331 415 Y C 0.687 176.587 175.900 0.001 0.000 1.092 415 Y CA 0.006 58.107 58.100 0.001 0.000 1.150 415 Y CB 1.812 40.273 38.460 0.001 0.000 1.200 415 Y HN 0.681 nan 8.280 nan 0.000 0.472 416 T N 1.990 116.621 114.554 0.129 0.000 2.739 416 T HA 0.393 4.743 4.350 0.001 0.000 0.303 416 T C -0.233 174.505 174.700 0.064 0.000 1.389 416 T CA -0.591 61.555 62.100 0.077 0.000 1.001 416 T CB 0.718 69.607 68.868 0.035 0.000 1.436 416 T HN 0.619 nan 8.240 nan 0.000 0.500 417 L N 0.963 122.212 121.223 0.044 0.000 2.616 417 L HA 0.293 4.634 4.340 0.001 0.000 0.229 417 L C 0.854 177.737 176.870 0.022 0.000 1.110 417 L CA -0.283 54.578 54.840 0.034 0.000 0.884 417 L CB 0.200 42.276 42.059 0.028 0.000 1.115 417 L HN 0.309 nan 8.230 nan 0.000 0.481 418 K N -0.177 120.233 120.400 0.018 0.000 2.295 418 K HA 0.048 4.369 4.320 0.001 0.000 0.270 418 K C 1.108 177.711 176.600 0.005 0.000 1.011 418 K CA -0.179 56.114 56.287 0.010 0.000 0.953 418 K CB 1.518 34.022 32.500 0.007 0.000 0.956 418 K HN 0.028 nan 8.250 nan 0.000 0.477 419 E N 0.087 120.288 120.200 0.003 0.000 2.285 419 E HA 0.097 4.447 4.350 0.001 0.000 0.194 419 E C 0.627 177.223 176.600 -0.005 0.000 0.997 419 E CA 0.511 56.911 56.400 -0.001 0.000 0.845 419 E CB -0.115 29.585 29.700 0.000 0.000 0.782 419 E HN 0.519 nan 8.360 nan 0.000 0.491 420 I N -0.109 120.459 120.570 -0.005 0.000 2.466 420 I HA 0.298 4.469 4.170 0.001 0.000 0.289 420 I C 0.138 176.250 176.117 -0.009 0.000 1.026 420 I CA -1.105 60.191 61.300 -0.008 0.000 1.078 420 I CB 1.662 39.659 38.000 -0.006 0.000 1.249 420 I HN 0.125 nan 8.210 nan 0.000 0.429 421 C N 8.171 127.463 119.300 -0.014 0.000 2.634 421 C HA 0.122 4.582 4.460 0.001 0.000 0.417 421 C C -1.035 173.949 174.990 -0.009 0.000 1.334 421 C CA -0.595 58.414 59.018 -0.015 0.000 1.829 421 C CB 0.141 27.867 27.740 -0.023 0.000 2.665 421 C HN 0.629 nan 8.230 nan 0.000 0.614 422 P HA 0.192 nan 4.420 nan 0.000 0.245 422 P C 0.904 178.202 177.300 -0.002 0.000 1.203 422 P CA 1.328 64.427 63.100 -0.002 0.000 0.792 422 P CB 0.089 31.790 31.700 0.003 0.000 0.997 423 K N -0.704 119.693 120.400 -0.005 0.000 2.367 423 K HA 0.290 4.611 4.320 0.001 0.000 0.195 423 K C 1.660 178.256 176.600 -0.008 0.000 1.060 423 K CA 1.069 57.353 56.287 -0.005 0.000 1.022 423 K CB -1.117 31.381 32.500 -0.004 0.000 0.894 423 K HN 0.405 nan 8.250 nan 0.000 0.540 424 C N -5.101 114.193 119.300 -0.011 0.000 3.120 424 C HA 0.758 5.219 4.460 0.001 0.000 0.222 424 C C 2.068 177.051 174.990 -0.011 0.000 2.428 424 C CA 1.214 60.224 59.018 -0.012 0.000 1.422 424 C CB 1.188 28.918 27.740 -0.017 0.000 1.236 424 C HN 0.787 nan 8.230 nan 0.000 0.746 425 G N 0.032 108.824 108.800 -0.014 0.000 3.859 425 G HA2 0.329 4.290 3.960 0.001 0.000 0.198 425 G HA3 0.329 4.290 3.960 0.001 0.000 0.198 425 G C 0.211 175.103 174.900 -0.013 0.000 0.972 425 G CA 1.079 46.172 45.100 -0.012 0.000 0.882 425 G HN 1.097 nan 8.290 nan 0.000 0.364 426 E N 1.642 121.832 120.200 -0.017 0.000 2.467 426 E HA 0.389 4.740 4.350 0.001 0.000 0.264 426 E C 0.415 177.004 176.600 -0.019 0.000 1.020 426 E CA 0.582 56.971 56.400 -0.018 0.000 0.945 426 E CB 0.114 29.801 29.700 -0.021 0.000 0.942 426 E HN 0.728 nan 8.360 nan 0.000 0.449 427 K N 1.462 121.852 120.400 -0.017 0.000 2.448 427 K HA 0.077 4.398 4.320 0.001 0.000 0.278 427 K C 0.419 177.006 176.600 -0.022 0.000 1.009 427 K CA 0.486 56.763 56.287 -0.016 0.000 0.995 427 K CB 0.135 32.627 32.500 -0.013 0.000 0.917 427 K HN 0.786 nan 8.250 nan 0.000 0.481 428 T N 0.112 114.653 114.554 -0.022 0.000 2.828 428 T HA 0.397 4.747 4.350 0.001 0.000 0.290 428 T C 0.350 175.035 174.700 -0.026 0.000 1.019 428 T CA -0.737 61.344 62.100 -0.032 0.000 1.031 428 T CB 1.213 70.063 68.868 -0.030 0.000 1.001 428 T HN 0.428 nan 8.240 nan 0.000 0.531 429 V N -1.254 118.639 119.914 -0.034 0.000 3.126 429 V HA 0.643 4.763 4.120 0.001 0.000 0.314 429 V C -0.434 175.654 176.094 -0.011 0.000 1.138 429 V CA -1.576 60.711 62.300 -0.020 0.000 1.034 429 V CB 1.517 33.326 31.823 -0.023 0.000 1.075 429 V HN 0.837 nan 8.190 nan 0.000 0.442 430 I N 2.432 123.005 120.570 0.005 0.000 2.471 430 I HA 0.277 4.448 4.170 0.001 0.000 0.286 430 I C -1.376 174.758 176.117 0.027 0.000 1.079 430 I CA -1.821 59.492 61.300 0.022 0.000 1.398 430 I CB 0.792 38.807 38.000 0.025 0.000 1.403 430 I HN 0.605 nan 8.210 nan 0.000 0.530 431 P HA -0.072 nan 4.420 nan 0.000 0.222 431 P C 0.032 177.372 177.300 0.067 0.000 1.147 431 P CA 0.886 64.030 63.100 0.074 0.000 0.790 431 P CB 0.184 31.996 31.700 0.186 0.000 0.780 432 K N 1.461 121.896 120.400 0.059 0.000 2.550 432 K HA 0.024 4.345 4.320 0.001 0.000 0.280 432 K C -1.782 174.845 176.600 0.046 0.000 0.987 432 K CA -0.739 55.578 56.287 0.051 0.000 1.048 432 K CB -0.601 31.926 32.500 0.045 0.000 0.879 432 K HN 0.203 nan 8.250 nan 0.000 0.491 433 P HA 0.179 nan 4.420 nan 0.000 0.276 433 P C -2.431 174.906 177.300 0.061 0.000 1.244 433 P CA -1.245 61.884 63.100 0.047 0.000 0.801 433 P CB -0.135 31.588 31.700 0.039 0.000 1.006 434 P HA 0.106 nan 4.420 nan 0.000 0.269 434 P C -0.039 177.333 177.300 0.119 0.000 1.209 434 P CA -0.136 63.016 63.100 0.087 0.000 0.776 434 P CB 0.778 32.534 31.700 0.093 0.000 0.876 435 K N 2.129 122.595 120.400 0.110 0.000 2.485 435 K HA 0.083 4.404 4.320 0.001 0.000 0.277 435 K C -0.879 175.834 176.600 0.188 0.000 0.990 435 K CA -0.055 56.307 56.287 0.126 0.000 0.994 435 K CB 0.039 32.589 32.500 0.083 0.000 0.906 435 K HN 0.407 nan 8.250 nan 0.000 0.488 436 F N 2.303 122.274 119.950 0.035 0.000 2.546 436 F HA 0.444 4.971 4.527 0.001 0.000 0.320 436 F C -1.011 174.805 175.800 0.026 0.000 1.076 436 F CA -0.231 57.790 58.000 0.035 0.000 0.928 436 F CB 1.847 40.865 39.000 0.030 0.000 1.189 436 F HN 0.600 nan 8.300 nan 0.000 0.465 437 S N 5.136 120.167 115.700 -1.114 0.000 2.533 437 S HA 0.371 4.842 4.470 0.001 0.000 0.271 437 S C 0.031 173.998 174.600 -1.057 0.000 1.143 437 S CA -0.890 56.844 58.200 -0.777 0.000 0.891 437 S CB 1.317 64.312 63.200 -0.341 0.000 1.105 437 S HN 0.819 nan 8.310 nan 0.000 0.468 438 L N 1.537 122.427 121.223 -0.556 0.000 2.261 438 L HA -0.100 4.240 4.340 0.001 0.000 0.216 438 L C 2.627 179.361 176.870 -0.228 0.000 1.114 438 L CA 1.304 55.977 54.840 -0.278 0.000 0.777 438 L CB -0.533 41.495 42.059 -0.052 0.000 0.910 438 L HN 0.832 nan 8.230 nan 0.000 0.440 439 E N 0.035 120.088 120.200 -0.244 0.000 2.118 439 E HA -0.286 4.065 4.350 0.001 0.000 0.195 439 E C 0.538 177.032 176.600 -0.178 0.000 0.992 439 E CA 1.056 57.348 56.400 -0.180 0.000 0.804 439 E CB -0.101 29.493 29.700 -0.176 0.000 0.741 439 E HN 0.376 nan 8.360 nan 0.000 0.458 440 D N -0.481 119.777 120.400 -0.237 0.000 2.686 440 D HA -0.224 4.417 4.640 0.001 0.000 0.235 440 D C 0.689 176.925 176.300 -0.106 0.000 1.160 440 D CA 0.847 54.764 54.000 -0.138 0.000 0.645 440 D CB -0.601 40.169 40.800 -0.050 0.000 1.039 440 D HN -0.064 nan 8.370 nan 0.000 0.423 441 R N -0.796 119.596 120.500 -0.180 0.000 2.168 441 R HA -0.218 4.122 4.340 0.001 0.000 0.242 441 R C 1.655 177.732 176.300 -0.371 0.000 1.123 441 R CA 2.397 58.289 56.100 -0.346 0.000 0.928 441 R CB -1.209 28.800 30.300 -0.484 0.000 0.873 441 R HN 0.701 nan 8.270 nan 0.000 0.434 442 W N 0.088 121.391 121.300 0.005 0.000 3.305 442 W HA 0.448 5.108 4.660 0.000 0.000 0.392 442 W C 2.126 178.699 176.519 0.090 0.000 1.121 442 W CA -0.178 57.193 57.345 0.044 0.000 1.909 442 W CB -0.428 29.048 29.460 0.027 0.000 1.065 442 W HN 0.482 nan 8.180 nan 0.000 0.714 443 G N 1.398 110.316 108.800 0.198 0.000 2.440 443 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 443 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 443 G C 1.566 176.564 174.900 0.163 0.000 1.154 443 G CA 0.937 46.135 45.100 0.164 0.000 0.767 443 G HN 0.239 nan 8.290 nan 0.000 0.552 444 K N -0.795 119.695 120.400 0.151 0.000 2.032 444 K HA -0.147 4.174 4.320 0.001 0.000 0.209 444 K C 2.231 178.934 176.600 0.172 0.000 1.048 444 K CA 1.475 57.841 56.287 0.132 0.000 0.927 444 K CB -0.378 32.190 32.500 0.112 0.000 0.712 444 K HN 0.440 nan 8.250 nan 0.000 0.441 445 Y N 1.787 122.178 120.300 0.151 0.000 2.163 445 Y HA -0.199 4.352 4.550 0.001 0.000 0.288 445 Y C 2.576 178.533 175.900 0.095 0.000 1.136 445 Y CA 1.471 59.654 58.100 0.139 0.000 1.147 445 Y CB -0.044 38.542 38.460 0.210 0.000 0.987 445 Y HN -0.080 nan 8.280 nan 0.000 0.509 446 R N 0.810 121.478 120.500 0.279 0.000 2.083 446 R HA -0.129 4.211 4.340 0.001 0.000 0.237 446 R C 1.042 177.359 176.300 0.029 0.000 1.137 446 R CA 0.962 57.154 56.100 0.154 0.000 0.951 446 R CB -0.145 30.270 30.300 0.191 0.000 0.851 446 R HN 0.266 nan 8.270 nan 0.000 0.434 450 K N 1.062 121.423 120.400 -0.065 0.000 2.063 450 K HA -0.117 4.204 4.320 0.001 0.000 0.208 450 K C 1.964 178.545 176.600 -0.032 0.000 1.048 450 K CA 1.623 57.891 56.287 -0.033 0.000 0.928 450 K CB -0.074 32.419 32.500 -0.012 0.000 0.713 450 K HN 0.250 nan 8.250 nan 0.000 0.442 451 R N 0.475 120.953 120.500 -0.036 0.000 2.080 451 R HA -0.135 4.206 4.340 0.001 0.000 0.236 451 R C 2.509 178.790 176.300 -0.032 0.000 1.137 451 R CA 1.440 57.523 56.100 -0.029 0.000 0.943 451 R CB -0.552 29.731 30.300 -0.028 0.000 0.846 451 R HN 0.214 nan 8.270 nan 0.000 0.431 452 A N 1.529 124.321 122.820 -0.046 0.000 1.865 452 A HA -0.190 4.130 4.320 0.001 0.000 0.217 452 A C 2.143 179.707 177.584 -0.034 0.000 1.191 452 A CA 1.296 53.307 52.037 -0.043 0.000 0.623 452 A CB -0.703 18.261 19.000 -0.059 0.000 0.826 452 A HN 0.242 nan 8.150 nan 0.000 0.444 453 L N 0.515 121.716 121.223 -0.037 0.000 2.129 453 L HA -0.218 4.123 4.340 0.001 0.000 0.212 453 L C 2.415 179.274 176.870 -0.019 0.000 1.087 453 L CA 2.779 57.604 54.840 -0.027 0.000 0.757 453 L CB -0.540 41.503 42.059 -0.026 0.000 0.896 453 L HN 0.627 nan 8.230 nan 0.000 0.434 454 K N -0.062 120.327 120.400 -0.018 0.000 2.062 454 K HA -0.135 4.185 4.320 0.001 0.000 0.205 454 K C 0.950 177.543 176.600 -0.011 0.000 1.051 454 K CA 1.344 57.623 56.287 -0.013 0.000 0.941 454 K CB -0.454 32.039 32.500 -0.011 0.000 0.719 454 K HN 0.512 nan 8.250 nan 0.000 0.440 455 N N 0.976 119.669 118.700 -0.013 0.000 2.484 455 N HA 0.019 4.759 4.740 0.001 0.000 0.245 455 N C -0.122 175.382 175.510 -0.010 0.000 1.184 455 N CA -0.059 52.985 53.050 -0.010 0.000 0.884 455 N CB 0.777 39.258 38.487 -0.011 0.000 1.182 455 N HN 0.355 nan 8.380 nan 0.000 0.493 456 K N -0.899 119.495 120.400 -0.011 0.000 2.747 456 K HA 0.218 4.539 4.320 0.001 0.000 0.314 456 K C 0.095 176.691 176.600 -0.008 0.000 1.023 456 K CA 0.236 56.517 56.287 -0.010 0.000 1.011 456 K CB -0.418 32.075 32.500 -0.012 0.000 3.476 456 K HN 0.147 nan 8.250 nan 0.000 1.179 457 N N 0.000 118.695 118.700 -0.009 0.000 1.763 457 N HA 0.000 4.741 4.740 0.001 0.000 0.220 457 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 457 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 457 N HN 0.000 nan 8.380 nan 0.000 0.667