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 2pnv_1_B DATA FIRST_RESID 488 DATA SEQUENCE NIMYDMISDL NERSEDFEKR IVTLETKLET LIGSIHALP 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 488 N HA 0.000 nan 4.740 nan 0.000 0.220 488 N C 0.000 175.534 175.510 0.040 0.000 1.280 488 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 488 N CB 0.000 38.363 38.487 -0.206 0.000 1.341 489 I N -1.408 119.178 120.570 0.026 0.000 2.286 489 I HA -0.133 4.041 4.170 0.008 0.000 0.248 489 I C 1.298 177.456 176.117 0.068 0.000 1.115 489 I CA 1.203 62.526 61.300 0.038 0.000 1.392 489 I CB -0.255 37.758 38.000 0.022 0.000 1.065 489 I HN 0.421 nan 8.210 nan 0.000 0.418 490 M N -0.159 119.504 119.600 0.104 0.000 2.287 490 M HA -0.034 4.451 4.480 0.008 0.000 0.266 490 M C 2.369 178.767 176.300 0.163 0.000 1.079 490 M CA 1.359 56.731 55.300 0.119 0.000 1.146 490 M CB -0.937 31.741 32.600 0.131 0.000 1.374 490 M HN 0.250 nan 8.290 nan 0.000 0.435 491 Y N 1.894 122.191 120.300 -0.004 0.000 2.165 491 Y HA -0.269 4.286 4.550 0.008 0.000 0.286 491 Y C 2.273 178.169 175.900 -0.007 0.000 1.155 491 Y CA 1.470 59.567 58.100 -0.005 0.000 1.164 491 Y CB -0.696 37.761 38.460 -0.005 0.000 0.978 491 Y HN 0.321 nan 8.280 nan 0.000 0.513 492 D N -0.559 119.928 120.400 0.144 0.000 2.104 492 D HA -0.219 4.426 4.640 0.008 0.000 0.194 492 D C 2.285 178.602 176.300 0.028 0.000 0.994 492 D CA 1.620 55.661 54.000 0.068 0.000 0.830 492 D CB -0.420 40.411 40.800 0.052 0.000 0.959 492 D HN 0.362 nan 8.370 nan 0.000 0.452 493 M N 0.181 119.798 119.600 0.029 0.000 2.108 493 M HA -0.155 4.330 4.480 0.008 0.000 0.261 493 M C 2.176 178.468 176.300 -0.014 0.000 1.066 493 M CA 0.942 56.247 55.300 0.008 0.000 1.107 493 M CB -0.100 32.510 32.600 0.016 0.000 1.356 493 M HN 0.009 nan 8.290 nan 0.000 0.406 494 I N -0.314 120.239 120.570 -0.030 0.000 2.226 494 I HA -0.239 3.935 4.170 0.008 0.000 0.245 494 I C 2.723 178.796 176.117 -0.073 0.000 1.100 494 I CA 1.447 62.705 61.300 -0.070 0.000 1.374 494 I CB -1.347 36.567 38.000 -0.144 0.000 1.057 494 I HN 0.309 nan 8.210 nan 0.000 0.413 495 S N 0.767 116.429 115.700 -0.063 0.000 2.348 495 S HA -0.199 4.276 4.470 0.008 0.000 0.221 495 S C 1.674 176.246 174.600 -0.047 0.000 1.033 495 S CA 1.805 59.973 58.200 -0.052 0.000 1.010 495 S CB -0.171 63.016 63.200 -0.023 0.000 0.891 495 S HN 0.372 nan 8.310 nan 0.000 0.442 496 D N 0.912 121.291 120.400 -0.035 0.000 2.178 496 D HA -0.043 4.602 4.640 0.008 0.000 0.201 496 D C 1.851 178.116 176.300 -0.059 0.000 0.980 496 D CA 0.539 54.514 54.000 -0.042 0.000 0.842 496 D CB -0.437 40.347 40.800 -0.027 0.000 0.948 496 D HN 0.274 nan 8.370 nan 0.000 0.472 497 L N 1.165 122.359 121.223 -0.049 0.000 2.056 497 L HA -0.083 4.262 4.340 0.008 0.000 0.207 497 L C 1.868 178.696 176.870 -0.071 0.000 1.078 497 L CA 1.414 56.224 54.840 -0.049 0.000 0.749 497 L CB -0.967 41.074 42.059 -0.030 0.000 0.901 497 L HN 0.095 nan 8.230 nan 0.000 0.433 498 N N -0.410 118.248 118.700 -0.070 0.000 2.080 498 N HA -0.201 4.544 4.740 0.008 0.000 0.189 498 N C 1.613 177.064 175.510 -0.099 0.000 1.036 498 N CA 1.277 54.283 53.050 -0.073 0.000 0.846 498 N CB 0.108 38.555 38.487 -0.067 0.000 1.015 498 N HN 0.448 nan 8.380 nan 0.000 0.423 499 E N 0.269 120.410 120.200 -0.098 0.000 2.171 499 E HA -0.197 4.158 4.350 0.008 0.000 0.197 499 E C 2.155 178.643 176.600 -0.186 0.000 0.997 499 E CA 0.977 57.309 56.400 -0.112 0.000 0.810 499 E CB 0.035 29.683 29.700 -0.087 0.000 0.738 499 E HN 0.392 nan 8.360 nan 0.000 0.467 500 R N 0.055 120.408 120.500 -0.245 0.000 2.075 500 R HA -0.036 4.309 4.340 0.008 0.000 0.226 500 R C 2.626 178.505 176.300 -0.703 0.000 1.114 500 R CA 1.061 56.877 56.100 -0.474 0.000 0.972 500 R CB -0.365 29.686 30.300 -0.414 0.000 0.869 500 R HN 0.006 nan 8.270 nan 0.000 0.437 501 S N 1.071 116.549 115.700 -0.369 0.000 2.370 501 S HA -0.201 4.274 4.470 0.008 0.000 0.226 501 S C 1.715 176.246 174.600 -0.115 0.000 1.033 501 S CA 1.516 59.615 58.200 -0.168 0.000 1.011 501 S CB -0.046 63.131 63.200 -0.039 0.000 0.852 501 S HN 0.308 nan 8.310 nan 0.000 0.457 502 E N 0.151 120.277 120.200 -0.125 0.000 2.110 502 E HA -0.166 4.189 4.350 0.008 0.000 0.193 502 E C 1.804 178.364 176.600 -0.068 0.000 0.988 502 E CA 1.244 57.602 56.400 -0.069 0.000 0.804 502 E CB -0.203 29.458 29.700 -0.065 0.000 0.745 502 E HN 0.596 nan 8.360 nan 0.000 0.458 503 D N 0.293 120.597 120.400 -0.160 0.000 2.084 503 D HA -0.181 4.464 4.640 0.008 0.000 0.194 503 D C 1.620 177.941 176.300 0.035 0.000 0.990 503 D CA 1.264 55.194 54.000 -0.117 0.000 0.826 503 D CB -0.295 40.361 40.800 -0.239 0.000 0.971 503 D HN 0.170 nan 8.370 nan 0.000 0.453 504 F N 0.044 119.991 119.950 -0.005 0.000 2.154 504 F HA -0.174 4.353 4.527 -0.001 0.000 0.301 504 F C 2.475 178.272 175.800 -0.005 0.000 1.087 504 F CA 0.809 58.806 58.000 -0.005 0.000 1.274 504 F CB -0.216 38.781 39.000 -0.005 0.000 1.009 504 F HN 0.064 nan 8.300 nan 0.000 0.485 505 E N 1.085 121.392 120.200 0.178 0.000 2.118 505 E HA -0.188 4.166 4.350 0.008 0.000 0.195 505 E C 1.952 178.593 176.600 0.069 0.000 0.992 505 E CA 1.330 57.788 56.400 0.097 0.000 0.804 505 E CB -0.037 29.697 29.700 0.056 0.000 0.741 505 E HN 0.064 nan 8.360 nan 0.000 0.458 506 K N 0.249 120.687 120.400 0.063 0.000 2.007 506 K HA -0.027 4.298 4.320 0.008 0.000 0.206 506 K C 2.357 178.989 176.600 0.053 0.000 1.047 506 K CA 1.367 57.681 56.287 0.045 0.000 0.937 506 K CB -0.513 32.005 32.500 0.031 0.000 0.718 506 K HN 0.136 nan 8.250 nan 0.000 0.438 507 R N 0.631 121.179 120.500 0.081 0.000 2.096 507 R HA 0.025 4.369 4.340 0.008 0.000 0.235 507 R C 2.492 178.823 176.300 0.051 0.000 1.127 507 R CA 1.024 57.168 56.100 0.073 0.000 0.968 507 R CB -0.366 30.002 30.300 0.114 0.000 0.861 507 R HN 0.152 nan 8.270 nan 0.000 0.440 508 I N -0.037 120.569 120.570 0.061 0.000 2.315 508 I HA -0.237 3.937 4.170 0.008 0.000 0.248 508 I C 2.062 178.192 176.117 0.023 0.000 1.117 508 I CA 1.042 62.360 61.300 0.031 0.000 1.404 508 I CB -0.044 37.977 38.000 0.036 0.000 1.071 508 I HN 0.021 nan 8.210 nan 0.000 0.419 509 V N 0.306 120.238 119.914 0.029 0.000 2.323 509 V HA -0.244 3.880 4.120 0.008 0.000 0.244 509 V C 2.464 178.568 176.094 0.015 0.000 1.041 509 V CA 2.221 64.533 62.300 0.020 0.000 1.025 509 V CB -0.618 31.216 31.823 0.020 0.000 0.656 509 V HN 0.433 nan 8.190 nan 0.000 0.451 510 T N 0.610 115.175 114.554 0.019 0.000 2.665 510 T HA -0.229 4.125 4.350 0.008 0.000 0.268 510 T C 1.872 176.577 174.700 0.009 0.000 1.035 510 T CA 1.882 63.990 62.100 0.014 0.000 1.151 510 T CB -0.353 68.526 68.868 0.018 0.000 0.862 510 T HN 0.270 nan 8.240 nan 0.000 0.438 511 L N 0.532 121.760 121.223 0.009 0.000 1.989 511 L HA -0.146 4.199 4.340 0.008 0.000 0.211 511 L C 2.793 179.662 176.870 -0.001 0.000 1.071 511 L CA 1.602 56.443 54.840 0.001 0.000 0.749 511 L CB -0.602 41.455 42.059 -0.003 0.000 0.890 511 L HN 0.371 nan 8.230 nan 0.000 0.431 512 E N -0.581 119.620 120.200 0.001 0.000 2.070 512 E HA -0.221 4.134 4.350 0.008 0.000 0.197 512 E C 2.007 178.608 176.600 0.001 0.000 1.004 512 E CA 1.903 58.303 56.400 0.001 0.000 0.805 512 E CB -0.295 29.407 29.700 0.004 0.000 0.744 512 E HN 0.472 nan 8.360 nan 0.000 0.451 513 T N 1.572 116.128 114.554 0.003 0.000 2.516 513 T HA -0.233 4.122 4.350 0.008 0.000 0.261 513 T C 1.737 176.436 174.700 -0.002 0.000 1.130 513 T CA 1.815 63.916 62.100 0.002 0.000 1.193 513 T CB -0.314 68.557 68.868 0.004 0.000 0.864 513 T HN 0.143 nan 8.240 nan 0.000 0.410 514 K N 0.719 121.117 120.400 -0.002 0.000 2.127 514 K HA -0.077 4.248 4.320 0.008 0.000 0.208 514 K C 2.298 178.891 176.600 -0.011 0.000 1.047 514 K CA 1.057 57.340 56.287 -0.006 0.000 0.927 514 K CB -0.401 32.095 32.500 -0.005 0.000 0.716 514 K HN 0.284 nan 8.250 nan 0.000 0.450 515 L N 1.297 122.514 121.223 -0.010 0.000 2.007 515 L HA -0.189 4.155 4.340 0.008 0.000 0.205 515 L C 2.054 178.914 176.870 -0.016 0.000 1.073 515 L CA 1.482 56.313 54.840 -0.015 0.000 0.744 515 L CB -0.146 41.907 42.059 -0.011 0.000 0.898 515 L HN 0.189 nan 8.230 nan 0.000 0.435 516 E N -0.620 119.576 120.200 -0.008 0.000 2.171 516 E HA -0.255 4.100 4.350 0.008 0.000 0.197 516 E C 1.856 178.452 176.600 -0.008 0.000 0.997 516 E CA 1.933 58.331 56.400 -0.003 0.000 0.810 516 E CB -0.214 29.488 29.700 0.003 0.000 0.738 516 E HN 0.676 nan 8.360 nan 0.000 0.467 517 T N -0.537 114.011 114.554 -0.011 0.000 3.014 517 T HA 0.023 4.378 4.350 0.008 0.000 0.263 517 T C 1.893 176.576 174.700 -0.028 0.000 1.078 517 T CA 0.070 62.162 62.100 -0.014 0.000 1.135 517 T CB -0.047 68.816 68.868 -0.009 0.000 0.895 517 T HN 0.054 nan 8.240 nan 0.000 0.480 518 L N 0.683 121.884 121.223 -0.035 0.000 2.027 518 L HA 0.072 4.416 4.340 0.008 0.000 0.206 518 L C 2.490 179.305 176.870 -0.092 0.000 1.074 518 L CA 1.699 56.508 54.840 -0.052 0.000 0.745 518 L CB -0.537 41.495 42.059 -0.046 0.000 0.898 518 L HN 0.298 nan 8.230 nan 0.000 0.433 519 I N -0.184 120.326 120.570 -0.099 0.000 2.226 519 I HA -0.221 3.954 4.170 0.008 0.000 0.245 519 I C 2.639 178.649 176.117 -0.178 0.000 1.100 519 I CA 1.233 62.422 61.300 -0.184 0.000 1.374 519 I CB -0.886 37.060 38.000 -0.091 0.000 1.057 519 I HN 0.338 nan 8.210 nan 0.000 0.413 520 G N 0.144 108.911 108.800 -0.055 0.000 2.446 520 G HA2 -0.257 3.708 3.960 0.008 0.000 0.217 520 G HA3 -0.257 3.708 3.960 0.008 0.000 0.217 520 G C 1.760 176.649 174.900 -0.019 0.000 1.168 520 G CA 1.085 46.183 45.100 -0.004 0.000 0.771 520 G HN 0.362 nan 8.290 nan 0.000 0.551 521 S N 0.375 116.051 115.700 -0.040 0.000 2.382 521 S HA -0.026 4.448 4.470 0.008 0.000 0.228 521 S C 2.271 176.839 174.600 -0.052 0.000 1.027 521 S CA 0.835 59.015 58.200 -0.034 0.000 0.991 521 S CB -0.190 62.990 63.200 -0.033 0.000 0.823 521 S HN 0.387 nan 8.310 nan 0.000 0.469 522 I N 0.823 121.319 120.570 -0.122 0.000 2.202 522 I HA -0.167 4.007 4.170 0.008 0.000 0.242 522 I C 1.785 177.839 176.117 -0.105 0.000 1.091 522 I CA 1.183 62.386 61.300 -0.162 0.000 1.368 522 I CB -0.436 37.380 38.000 -0.306 0.000 1.058 522 I HN 0.313 nan 8.210 nan 0.000 0.410 523 H N 0.516 119.586 119.070 -0.001 0.000 2.553 523 H HA 0.201 4.762 4.556 0.009 0.000 0.269 523 H C 1.798 177.126 175.328 -0.001 0.000 1.011 523 H CA 0.694 56.741 56.048 -0.001 0.000 1.150 523 H CB -0.053 29.709 29.762 -0.001 0.000 1.339 523 H HN 0.337 nan 8.280 nan 0.000 0.604 524 A N 1.501 124.366 122.820 0.075 0.000 1.862 524 A HA 0.075 4.400 4.320 0.008 0.000 0.211 524 A C 1.238 178.843 177.584 0.034 0.000 1.220 524 A CA -0.104 51.961 52.037 0.046 0.000 0.616 524 A CB -0.370 18.643 19.000 0.021 0.000 0.878 524 A HN 0.272 nan 8.150 nan 0.000 0.453 525 L N 0.319 121.555 121.223 0.022 0.000 2.559 525 L HA 0.315 4.660 4.340 0.008 0.000 0.274 525 L C -2.177 174.708 176.870 0.026 0.000 1.205 525 L CA -1.071 53.779 54.840 0.017 0.000 0.907 525 L CB -1.857 40.206 42.059 0.007 0.000 1.153 525 L HN 0.083 nan 8.230 nan 0.000 0.490 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P CA 0.000 63.112 63.100 0.020 0.000 0.800 526 P CB 0.000 31.708 31.700 0.013 0.000 0.726