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 1p3q_1_Q DATA FIRST_RESID 398 DATA SEQUENCE SSLIKKIEEN ERKDTLNTLQ NXFPDXDPSL IEDVCIAAAS XXGPCVD 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 398 S HA 0.000 nan 4.470 nan 0.000 0.327 398 S C 0.000 174.600 174.600 -0.001 0.000 1.055 398 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 398 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 399 S N 1.777 117.476 115.700 -0.000 0.000 3.122 399 S HA 0.383 4.853 4.470 0.000 0.000 0.249 399 S C 0.674 175.274 174.600 -0.000 0.000 1.334 399 S CA 0.026 58.226 58.200 -0.000 0.000 1.251 399 S CB -0.169 63.031 63.200 -0.000 0.000 1.034 399 S HN 0.453 nan 8.310 nan 0.000 0.478 400 L N -0.684 120.539 121.223 -0.000 0.000 2.567 400 L HA 0.339 4.679 4.340 0.000 0.000 0.228 400 L C 1.226 178.096 176.870 0.000 0.000 1.046 400 L CA 0.313 55.153 54.840 0.000 0.000 1.013 400 L CB -0.087 41.972 42.059 0.000 0.000 1.944 400 L HN 0.312 nan 8.230 nan 0.000 0.510 401 I N 0.787 121.357 120.570 -0.000 0.000 2.454 401 I HA -0.243 3.927 4.170 0.000 0.000 0.254 401 I C 2.430 178.547 176.117 -0.000 0.000 1.156 401 I CA 0.881 62.181 61.300 -0.000 0.000 1.433 401 I CB -0.305 37.695 38.000 -0.000 0.000 1.082 401 I HN 0.238 nan 8.210 nan 0.000 0.432 402 K N 1.276 121.676 120.400 -0.000 0.000 2.057 402 K HA -0.167 4.153 4.320 0.000 0.000 0.206 402 K C 2.148 178.748 176.600 -0.000 0.000 1.050 402 K CA 1.229 57.515 56.287 -0.001 0.000 0.935 402 K CB -0.094 32.406 32.500 -0.001 0.000 0.715 402 K HN 0.031 nan 8.250 nan 0.000 0.439 403 K N 1.348 121.748 120.400 -0.000 0.000 2.097 403 K HA -0.047 4.273 4.320 0.000 0.000 0.206 403 K C 2.125 178.725 176.600 0.001 0.000 1.049 403 K CA 0.926 57.213 56.287 0.000 0.000 0.933 403 K CB -0.298 32.203 32.500 0.000 0.000 0.717 403 K HN 0.227 nan 8.250 nan 0.000 0.442 404 I N 0.922 121.493 120.570 0.001 0.000 2.202 404 I HA -0.210 3.960 4.170 0.000 0.000 0.242 404 I C 2.003 178.121 176.117 0.001 0.000 1.091 404 I CA 0.979 62.279 61.300 0.001 0.000 1.368 404 I CB -0.244 37.757 38.000 0.001 0.000 1.058 404 I HN 0.096 nan 8.210 nan 0.000 0.410 405 E N 0.687 120.887 120.200 0.000 0.000 2.204 405 E HA -0.246 4.104 4.350 0.000 0.000 0.195 405 E C 1.898 178.498 176.600 0.000 0.000 0.990 405 E CA 0.959 57.359 56.400 -0.000 0.000 0.821 405 E CB -0.153 29.546 29.700 -0.001 0.000 0.750 405 E HN 0.567 nan 8.360 nan 0.000 0.477 406 E N 0.577 120.777 120.200 0.000 0.000 2.122 406 E HA -0.108 4.242 4.350 0.000 0.000 0.190 406 E C 1.615 178.215 176.600 0.001 0.000 0.977 406 E CA 0.344 56.744 56.400 0.000 0.000 0.820 406 E CB 0.217 29.917 29.700 0.000 0.000 0.770 406 E HN 0.074 nan 8.360 nan 0.000 0.462 407 N N 1.414 120.115 118.700 0.002 0.000 2.106 407 N HA -0.204 4.536 4.740 0.000 0.000 0.188 407 N C 1.716 177.228 175.510 0.003 0.000 1.029 407 N CA 1.705 54.757 53.050 0.002 0.000 0.848 407 N CB -0.301 38.187 38.487 0.002 0.000 1.007 407 N HN 0.437 nan 8.380 nan 0.000 0.423 408 E N 0.748 120.949 120.200 0.003 0.000 2.106 408 E HA -0.144 4.206 4.350 0.000 0.000 0.192 408 E C 2.049 178.652 176.600 0.004 0.000 0.984 408 E CA 0.836 57.239 56.400 0.004 0.000 0.806 408 E CB -0.229 29.473 29.700 0.003 0.000 0.750 408 E HN 0.198 nan 8.360 nan 0.000 0.458 409 R N 0.829 121.330 120.500 0.003 0.000 2.120 409 R HA -0.152 4.188 4.340 0.000 0.000 0.234 409 R C 2.082 178.385 176.300 0.004 0.000 1.123 409 R CA 1.583 57.684 56.100 0.002 0.000 0.975 409 R CB -0.033 30.267 30.300 -0.000 0.000 0.866 409 R HN 0.020 nan 8.270 nan 0.000 0.446 410 K N 1.166 121.569 120.400 0.004 0.000 2.063 410 K HA -0.152 4.168 4.320 0.000 0.000 0.208 410 K C 1.424 178.030 176.600 0.009 0.000 1.048 410 K CA 2.075 58.365 56.287 0.006 0.000 0.928 410 K CB -0.335 32.168 32.500 0.005 0.000 0.713 410 K HN 0.209 nan 8.250 nan 0.000 0.442 411 D N -0.521 119.884 120.400 0.009 0.000 2.092 411 D HA -0.150 4.490 4.640 0.000 0.000 0.193 411 D C 1.719 178.028 176.300 0.015 0.000 0.994 411 D CA 1.936 55.943 54.000 0.011 0.000 0.828 411 D CB -0.385 40.421 40.800 0.009 0.000 0.963 411 D HN 0.284 nan 8.370 nan 0.000 0.450 412 T N 1.685 116.248 114.554 0.014 0.000 2.720 412 T HA -0.109 4.241 4.350 0.000 0.000 0.268 412 T C 2.255 176.969 174.700 0.023 0.000 1.037 412 T CA 0.548 62.659 62.100 0.019 0.000 1.144 412 T CB -0.304 68.572 68.868 0.013 0.000 0.864 412 T HN 0.125 nan 8.240 nan 0.000 0.444 413 L N 1.141 122.373 121.223 0.016 0.000 2.042 413 L HA -0.149 4.191 4.340 0.000 0.000 0.210 413 L C 2.581 179.468 176.870 0.028 0.000 1.076 413 L CA 1.041 55.892 54.840 0.017 0.000 0.749 413 L CB -0.657 41.407 42.059 0.010 0.000 0.893 413 L HN 0.244 nan 8.230 nan 0.000 0.432 414 N N -0.582 118.132 118.700 0.025 0.000 2.120 414 N HA -0.136 4.604 4.740 0.000 0.000 0.188 414 N C 1.844 177.376 175.510 0.037 0.000 1.024 414 N CA 1.862 54.928 53.050 0.027 0.000 0.852 414 N CB -0.549 37.950 38.487 0.019 0.000 1.003 414 N HN 0.298 nan 8.380 nan 0.000 0.424 415 T N 2.455 117.032 114.554 0.039 0.000 2.674 415 T HA -0.012 4.338 4.350 0.000 0.000 0.265 415 T C 2.206 176.956 174.700 0.083 0.000 1.039 415 T CA 0.702 62.831 62.100 0.048 0.000 1.150 415 T CB -0.374 68.520 68.868 0.045 0.000 0.864 415 T HN 0.122 nan 8.240 nan 0.000 0.427 416 L N 0.899 122.182 121.223 0.101 0.000 2.013 416 L HA -0.216 4.124 4.340 0.000 0.000 0.212 416 L C 2.920 179.920 176.870 0.217 0.000 1.073 416 L CA 1.568 56.514 54.840 0.177 0.000 0.753 416 L CB -0.724 41.389 42.059 0.090 0.000 0.890 416 L HN 0.369 nan 8.230 nan 0.000 0.432 417 Q N -0.443 119.430 119.800 0.122 0.000 2.170 417 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 417 Q C 0.944 177.003 176.000 0.099 0.000 0.976 417 Q CA 0.697 56.565 55.803 0.109 0.000 0.858 417 Q CB -0.217 28.558 28.738 0.061 0.000 0.907 417 Q HN 0.439 nan 8.270 nan 0.000 0.433 421 P HA -0.120 nan 4.420 nan 0.000 0.217 421 P C 0.096 177.432 177.300 0.061 0.000 1.148 421 P CA 1.482 64.615 63.100 0.055 0.000 0.828 421 P CB 0.577 32.285 31.700 0.013 0.000 0.783 425 P HA -0.150 nan 4.420 nan 0.000 0.216 425 P C 1.489 178.787 177.300 -0.003 0.000 1.150 425 P CA 1.433 64.538 63.100 0.008 0.000 0.843 425 P CB 0.265 31.972 31.700 0.012 0.000 0.787 426 S N -0.992 114.705 115.700 -0.004 0.000 2.383 426 S HA -0.134 4.336 4.470 0.000 0.000 0.227 426 S C 1.871 176.461 174.600 -0.016 0.000 1.026 426 S CA 0.877 59.072 58.200 -0.008 0.000 0.981 426 S CB -1.493 61.703 63.200 -0.006 0.000 0.818 426 S HN 0.006 nan 8.310 nan 0.000 0.472 427 L N 1.914 123.125 121.223 -0.020 0.000 2.027 427 L HA 0.172 4.512 4.340 0.000 0.000 0.206 427 L C 2.243 179.084 176.870 -0.047 0.000 1.074 427 L CA 1.467 56.288 54.840 -0.032 0.000 0.745 427 L CB -0.755 41.283 42.059 -0.034 0.000 0.898 427 L HN 0.344 nan 8.230 nan 0.000 0.433 428 I N -0.331 120.209 120.570 -0.050 0.000 2.248 428 I HA -0.331 3.839 4.170 0.000 0.000 0.248 428 I C 2.516 178.605 176.117 -0.047 0.000 1.107 428 I CA 1.754 63.014 61.300 -0.067 0.000 1.373 428 I CB -0.422 37.550 38.000 -0.047 0.000 1.055 428 I HN 0.468 nan 8.210 nan 0.000 0.418 429 E N 1.097 121.280 120.200 -0.029 0.000 2.077 429 E HA -0.268 4.083 4.350 0.000 0.000 0.193 429 E C 1.715 178.300 176.600 -0.024 0.000 0.989 429 E CA 1.560 57.947 56.400 -0.021 0.000 0.800 429 E CB 0.081 29.774 29.700 -0.013 0.000 0.746 429 E HN 0.371 nan 8.360 nan 0.000 0.452 430 D N -0.304 120.080 120.400 -0.027 0.000 2.178 430 D HA -0.111 4.529 4.640 0.000 0.000 0.202 430 D C 1.988 178.269 176.300 -0.033 0.000 0.974 430 D CA 0.760 54.745 54.000 -0.026 0.000 0.841 430 D CB 0.105 40.891 40.800 -0.024 0.000 0.953 430 D HN 0.112 nan 8.370 nan 0.000 0.478 431 V N 0.470 120.357 119.914 -0.046 0.000 2.358 431 V HA -0.248 3.872 4.120 0.000 0.000 0.246 431 V C 2.697 178.762 176.094 -0.047 0.000 1.047 431 V CA 1.183 63.449 62.300 -0.056 0.000 1.035 431 V CB -0.507 31.262 31.823 -0.089 0.000 0.658 431 V HN 0.283 nan 8.190 nan 0.000 0.452 432 C N 0.077 119.352 119.300 -0.043 0.000 2.432 432 C HA -0.141 4.319 4.460 0.000 0.000 0.277 432 C C 2.592 177.569 174.990 -0.021 0.000 1.249 432 C CA 0.883 59.883 59.018 -0.030 0.000 1.725 432 C CB -1.000 26.727 27.740 -0.022 0.000 2.028 432 C HN 0.511 nan 8.230 nan 0.000 0.477 433 I N 1.662 122.220 120.570 -0.019 0.000 2.208 433 I HA -0.242 3.928 4.170 0.000 0.000 0.245 433 I C 2.691 178.799 176.117 -0.015 0.000 1.097 433 I CA 1.864 63.155 61.300 -0.015 0.000 1.363 433 I CB -0.586 37.406 38.000 -0.013 0.000 1.051 433 I HN 0.310 nan 8.210 nan 0.000 0.413 434 A N 0.713 123.522 122.820 -0.019 0.000 2.119 434 A HA 0.281 4.601 4.320 0.000 0.000 0.216 434 A C 1.483 179.057 177.584 -0.018 0.000 1.152 434 A CA 0.591 52.617 52.037 -0.018 0.000 0.708 434 A CB -0.524 18.463 19.000 -0.021 0.000 0.805 434 A HN 0.337 nan 8.150 nan 0.000 0.460 435 A N 0.128 122.936 122.820 -0.021 0.000 2.498 435 A HA 0.543 4.863 4.320 0.000 0.000 0.239 435 A C 1.076 178.653 177.584 -0.012 0.000 1.068 435 A CA 0.068 52.093 52.037 -0.019 0.000 0.766 435 A CB -0.392 18.594 19.000 -0.022 0.000 1.003 435 A HN 1.458 nan 8.150 nan 0.000 0.497 436 A N 2.719 125.533 122.820 -0.009 0.000 2.557 436 A HA 0.373 4.693 4.320 0.000 0.000 0.257 436 A C 1.314 178.896 177.584 -0.003 0.000 1.148 436 A CA 0.587 52.620 52.037 -0.005 0.000 0.850 436 A CB -1.030 17.968 19.000 -0.004 0.000 1.089 436 A HN 1.814 nan 8.150 nan 0.000 0.525 441 P HA 0.051 nan 4.420 nan 0.000 0.215 441 P C 1.853 179.155 177.300 0.003 0.000 1.157 441 P CA 1.835 64.937 63.100 0.003 0.000 0.868 441 P CB -0.109 31.593 31.700 0.003 0.000 0.788 442 C N -1.303 117.999 119.300 0.003 0.000 2.403 442 C HA -0.090 4.371 4.460 0.000 0.000 0.279 442 C C 2.542 177.533 174.990 0.003 0.000 1.269 442 C CA 0.757 59.777 59.018 0.003 0.000 1.774 442 C CB -1.673 26.069 27.740 0.003 0.000 1.993 442 C HN 0.118 nan 8.230 nan 0.000 0.496 443 V N 0.764 120.680 119.914 0.003 0.000 3.444 443 V HA -0.038 4.082 4.120 0.000 0.000 0.271 443 V C 0.655 176.750 176.094 0.003 0.000 1.188 443 V CA 1.233 63.535 62.300 0.002 0.000 1.168 443 V CB -0.840 30.984 31.823 0.002 0.000 0.810 443 V HN 0.547 nan 8.190 nan 0.000 0.500 444 D N 0.000 120.402 120.400 0.003 0.000 0.000 444 D HA 0.000 4.640 4.640 0.000 0.000 0.000 444 D CA 0.000 54.002 54.000 0.003 0.000 0.000 444 D CB 0.000 40.802 40.800 0.003 0.000 0.000 444 D HN 0.000 nan 8.370 nan 0.000 0.000