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 2e30_1_B DATA FIRST_RESID 503 DATA SEQUENCE VDLLAVKKKQ ETKRSINEEI HTQFLDHLLT GIEDICGHYG HHH 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 503 V HA 0.000 4.120 4.120 0.000 0.000 0.244 503 V C 0.000 176.094 176.094 0.000 0.000 1.182 503 V CA 0.000 62.300 62.300 0.000 0.000 1.235 503 V CB 0.000 31.823 31.823 0.000 0.000 1.184 504 D N 0.219 120.619 120.400 0.000 0.000 2.111 504 D HA -0.027 4.613 4.640 0.000 0.000 0.247 504 D C -0.218 176.082 176.300 0.000 0.000 1.266 504 D CA 0.379 54.379 54.000 0.000 0.000 0.959 504 D CB 0.200 41.000 40.800 0.000 0.000 1.258 504 D HN -0.169 8.201 8.370 0.000 0.000 0.534 505 L N -3.172 118.052 121.223 0.000 0.000 5.860 505 L HA -0.356 3.984 4.340 0.000 0.000 0.263 505 L C -0.570 176.301 176.870 0.000 0.000 1.188 505 L CA 1.016 55.856 54.840 0.000 0.000 1.395 505 L CB -0.199 41.860 42.059 0.000 0.000 2.166 505 L HN -0.357 7.873 8.230 0.000 0.000 0.889 506 L N -1.443 119.780 121.223 0.000 0.000 3.236 506 L HA 0.270 4.610 4.340 0.000 0.000 0.225 506 L C -1.043 175.828 176.870 0.000 0.000 1.995 506 L CA 0.014 54.854 54.840 0.000 0.000 2.089 506 L CB 0.617 42.677 42.059 0.000 0.000 2.074 506 L HN -0.179 8.052 8.230 0.000 0.000 0.567 507 A N -2.373 120.447 122.820 0.000 0.000 2.540 507 A HA 0.184 4.504 4.320 0.000 0.000 0.291 507 A C -1.952 175.633 177.584 0.000 0.000 1.083 507 A CA -0.050 51.987 52.037 0.000 0.000 0.650 507 A CB 1.357 20.357 19.000 0.000 0.000 1.292 507 A HN -0.071 8.080 8.150 0.000 0.000 0.435 508 V N -2.813 117.101 119.914 0.000 0.000 4.766 508 V HA -0.434 3.686 4.120 0.000 0.000 0.260 508 V C -1.306 174.788 176.094 0.000 0.000 0.542 508 V CA 0.761 63.061 62.300 0.000 0.000 0.766 508 V CB -0.727 31.096 31.823 0.000 0.000 0.697 508 V HN 0.219 8.409 8.190 0.000 0.000 1.171 509 K N -0.858 119.543 120.400 0.000 0.000 3.323 509 K HA -0.027 4.293 4.320 0.001 0.000 0.227 509 K C 0.022 176.623 176.600 0.001 0.000 1.136 509 K CA -0.028 56.259 56.287 0.001 0.000 1.540 509 K CB 1.091 33.591 32.500 0.001 0.000 2.096 509 K HN -0.584 7.655 8.250 0.000 0.012 0.579 510 K N -0.356 120.044 120.400 0.001 0.000 2.156 510 K HA -0.099 4.221 4.320 0.001 0.000 0.242 510 K C -0.236 176.365 176.600 0.001 0.000 1.033 510 K CA 0.214 56.502 56.287 0.001 0.000 0.878 510 K CB 0.648 33.149 32.500 0.001 0.000 1.057 510 K HN 0.064 8.315 8.250 0.001 0.000 0.505 511 K N 1.238 121.638 120.400 0.001 0.000 2.320 511 K HA -0.293 4.028 4.320 0.001 0.000 0.269 511 K C 0.215 176.816 176.600 0.001 0.000 1.182 511 K CA 1.276 57.563 56.287 0.001 0.000 1.190 511 K CB -0.528 31.972 32.500 0.001 0.000 0.850 511 K HN 0.159 8.410 8.250 0.001 0.000 0.467 512 Q N 4.556 124.357 119.800 0.001 0.000 2.455 512 Q HA -0.034 4.307 4.340 0.001 0.000 0.184 512 Q C 0.192 176.193 176.000 0.001 0.000 1.145 512 Q CA 0.119 55.922 55.803 0.001 0.000 1.123 512 Q CB 0.336 29.074 28.738 0.001 0.000 2.291 512 Q HN -0.045 8.226 8.270 0.001 0.000 0.584 513 E N 0.040 120.240 120.200 0.001 0.000 2.392 513 E HA 0.051 4.402 4.350 0.001 0.000 0.259 513 E C -0.426 176.174 176.600 0.000 0.000 1.108 513 E CA 0.264 56.664 56.400 0.001 0.000 0.916 513 E CB 0.321 30.021 29.700 0.001 0.000 0.989 513 E HN 0.167 8.528 8.360 0.001 0.000 0.432 514 T N 2.422 116.976 114.554 0.000 0.000 2.849 514 T HA 0.034 4.384 4.350 -0.000 0.000 0.284 514 T C -0.408 174.291 174.700 -0.002 0.000 1.004 514 T CA -0.333 61.767 62.100 -0.000 0.000 1.021 514 T CB 0.765 69.634 68.868 0.000 0.000 1.013 514 T HN -0.059 8.182 8.240 0.001 0.000 0.527 515 K N 1.353 121.751 120.400 -0.003 0.000 2.180 515 K HA 0.002 4.320 4.320 -0.003 0.000 0.251 515 K C 0.074 176.670 176.600 -0.006 0.000 1.014 515 K CA -0.353 55.932 56.287 -0.004 0.000 0.913 515 K CB 0.464 32.962 32.500 -0.004 0.000 1.008 515 K HN -0.009 8.240 8.250 -0.002 0.000 0.490 516 R N 0.323 120.819 120.500 -0.007 0.000 2.873 516 R HA -0.157 4.178 4.340 -0.009 0.000 0.267 516 R C -0.720 175.570 176.300 -0.017 0.000 1.009 516 R CA 0.340 56.434 56.100 -0.011 0.000 1.152 516 R CB -0.182 30.112 30.300 -0.010 0.000 1.047 516 R HN 0.240 8.506 8.270 -0.006 0.000 0.470 517 S N -0.845 114.840 115.700 -0.025 0.000 2.526 517 S HA 0.239 4.690 4.470 -0.032 0.000 0.293 517 S C 0.515 175.078 174.600 -0.063 0.000 1.092 517 S CA -2.322 55.855 58.200 -0.039 0.000 0.980 517 S CB 1.746 64.923 63.200 -0.038 0.000 1.048 517 S HN -0.097 8.199 8.310 -0.024 0.000 0.483 518 I N 5.546 126.073 120.570 -0.073 0.000 2.315 518 I HA -0.164 4.152 4.170 -0.074 -0.191 0.248 518 I C 0.038 176.035 176.117 -0.201 0.000 1.117 518 I CA 2.175 63.417 61.300 -0.096 0.000 1.404 518 I CB 0.252 38.208 38.000 -0.072 0.000 1.071 518 I HN 0.769 8.944 8.210 -0.058 0.000 0.419 519 N N -0.278 118.262 118.700 -0.266 0.000 2.166 519 N HA -0.337 3.787 4.740 -1.026 0.000 0.186 519 N C 1.710 176.848 175.510 -0.620 0.000 1.019 519 N CA 3.022 55.673 53.050 -0.664 0.000 0.856 519 N CB -1.509 36.776 38.487 -0.337 0.000 0.993 519 N HN -0.082 8.198 8.380 -0.167 0.000 0.426 520 E N 0.891 120.958 120.200 -0.221 0.000 2.006 520 E HA -0.355 3.989 4.350 -0.010 0.000 0.192 520 E C 1.747 178.320 176.600 -0.044 0.000 0.993 520 E CA 3.114 59.471 56.400 -0.073 0.000 0.808 520 E CB -0.406 29.277 29.700 -0.029 0.000 0.764 520 E HN 0.172 8.426 8.360 -0.161 0.009 0.449 521 E N -0.323 119.847 120.200 -0.049 0.000 2.058 521 E HA -0.334 4.023 4.350 0.011 0.000 0.194 521 E C 2.628 179.241 176.600 0.022 0.000 0.997 521 E CA 2.641 59.036 56.400 -0.007 0.000 0.801 521 E CB -0.440 29.254 29.700 -0.011 0.000 0.746 521 E HN -0.576 7.745 8.360 -0.064 0.000 0.450 522 I N 0.313 120.871 120.570 -0.020 0.000 2.353 522 I HA -0.415 3.820 4.170 0.109 0.000 0.248 522 I C 1.829 178.110 176.117 0.273 0.000 1.119 522 I CA 2.905 64.251 61.300 0.076 0.000 1.417 522 I CB 0.296 38.300 38.000 0.007 0.000 1.078 522 I HN -0.156 7.992 8.210 -0.103 0.000 0.421 523 H N -0.348 118.811 119.070 0.150 0.000 2.457 523 H HA -0.098 4.663 4.556 0.341 0.000 0.294 523 H C 2.714 178.107 175.328 0.108 0.000 1.064 523 H CA 1.964 58.124 56.048 0.188 0.000 1.330 523 H CB -0.558 29.276 29.762 0.120 0.000 1.395 523 H HN 0.331 8.422 8.280 -0.129 0.112 0.541 524 T N 0.755 115.421 114.554 0.186 0.000 2.770 524 T HA -0.285 4.098 4.350 0.055 0.000 0.263 524 T C 2.004 176.734 174.700 0.050 0.000 1.039 524 T CA 4.105 66.252 62.100 0.080 0.000 1.142 524 T CB -0.921 67.975 68.868 0.045 0.000 0.868 524 T HN 0.311 8.624 8.240 0.156 0.021 0.435 525 Q N 1.370 121.232 119.800 0.104 0.000 2.187 525 Q HA -0.191 4.097 4.340 -0.088 0.000 0.199 525 Q C 2.314 178.453 176.000 0.232 0.000 0.957 525 Q CA 2.634 58.496 55.803 0.097 0.000 0.857 525 Q CB -0.031 28.834 28.738 0.213 0.000 0.929 525 Q HN -0.602 7.748 8.270 0.134 0.000 0.453 526 F N 2.502 122.530 119.950 0.130 0.000 2.128 526 F HA -0.232 4.409 4.527 0.190 0.000 0.295 526 F C 0.773 176.619 175.800 0.078 0.000 1.100 526 F CA 1.917 60.000 58.000 0.138 0.000 1.260 526 F CB -0.010 39.073 39.000 0.138 0.000 1.009 526 F HN 0.191 8.623 8.300 0.391 0.102 0.476 527 L N -2.497 118.567 121.223 -0.265 0.000 2.131 527 L HA -0.299 3.630 4.340 -0.685 0.000 0.210 527 L C 1.771 178.499 176.870 -0.236 0.000 1.092 527 L CA 3.576 58.177 54.840 -0.397 0.000 0.759 527 L CB -0.756 41.172 42.059 -0.217 0.000 0.903 527 L HN 0.082 8.188 8.230 -0.007 0.120 0.435 528 D N -0.739 119.561 120.400 -0.168 0.000 2.137 528 D HA -0.236 4.314 4.640 -0.149 0.000 0.202 528 D C 1.913 178.110 176.300 -0.173 0.000 0.970 528 D CA 3.680 57.564 54.000 -0.192 0.000 0.837 528 D CB 0.412 41.052 40.800 -0.267 0.000 0.981 528 D HN -0.581 7.696 8.370 -0.126 0.017 0.475 529 H N -0.496 118.581 119.070 0.011 0.000 2.363 529 H HA -0.126 4.450 4.556 0.033 0.000 0.301 529 H C 2.838 178.182 175.328 0.028 0.000 1.074 529 H CA 3.053 59.128 56.048 0.045 0.000 1.354 529 H CB 0.445 30.271 29.762 0.108 0.000 1.397 529 H HN 0.015 8.109 8.280 -0.126 0.110 0.516 530 L N -1.715 119.567 121.223 0.098 0.000 2.156 530 L HA -0.112 4.301 4.340 0.122 0.000 0.208 530 L C 1.639 178.480 176.870 -0.049 0.000 1.095 530 L CA 3.243 58.090 54.840 0.012 0.000 0.770 530 L CB -0.866 41.054 42.059 -0.232 0.000 0.914 530 L HN 0.358 8.504 8.230 0.048 0.113 0.439 531 L N -0.476 120.688 121.223 -0.098 0.000 1.988 531 L HA -0.206 4.088 4.340 -0.076 0.000 0.207 531 L C 1.850 178.705 176.870 -0.024 0.000 1.071 531 L CA 3.121 57.917 54.840 -0.074 0.000 0.744 531 L CB -0.697 41.305 42.059 -0.094 0.000 0.893 531 L HN -0.486 7.663 8.230 -0.135 0.000 0.433 532 T N -1.651 112.898 114.554 -0.010 0.000 3.035 532 T HA -0.303 4.052 4.350 0.008 0.000 0.268 532 T C 1.664 176.388 174.700 0.041 0.000 1.109 532 T CA 3.899 66.008 62.100 0.016 0.000 1.119 532 T CB -0.194 68.685 68.868 0.019 0.000 0.900 532 T HN -0.403 7.823 8.240 -0.023 0.000 0.503 533 G N 0.842 109.676 108.800 0.056 0.000 2.408 533 G HA2 -0.070 4.077 3.960 0.068 0.000 0.215 533 G HA3 -0.070 4.022 3.960 0.087 -0.080 0.215 533 G C 0.038 174.968 174.900 0.050 0.000 1.156 533 G CA 1.506 46.647 45.100 0.068 0.000 0.793 533 G HN -0.334 7.848 8.290 0.053 0.140 0.535 534 I N 0.278 120.871 120.570 0.038 0.000 3.226 534 I HA -0.070 4.123 4.170 0.039 0.000 0.277 534 I C 0.211 176.345 176.117 0.028 0.000 1.243 534 I CA 0.736 62.056 61.300 0.033 0.000 1.459 534 I CB 0.784 38.798 38.000 0.024 0.000 1.093 534 I HN -0.554 7.674 8.210 0.030 0.000 0.453 535 E N -0.024 120.191 120.200 0.024 0.000 2.170 535 E HA -0.290 4.075 4.350 0.024 0.000 0.191 535 E C 1.063 177.686 176.600 0.038 0.000 0.981 535 E CA 2.272 58.687 56.400 0.025 0.000 0.830 535 E CB -0.632 29.077 29.700 0.015 0.000 0.775 535 E HN -0.465 7.877 8.360 0.021 0.031 0.470 536 D N -2.241 118.183 120.400 0.040 0.000 2.357 536 D HA -0.247 4.421 4.640 0.048 0.000 0.216 536 D C 0.932 177.267 176.300 0.059 0.000 0.973 536 D CA 1.710 55.738 54.000 0.047 0.000 0.912 536 D CB -0.973 39.852 40.800 0.042 0.000 0.900 536 D HN -0.552 7.840 8.370 0.037 0.000 0.501 537 I N -1.304 119.300 120.570 0.057 0.000 2.094 537 I HA -0.398 3.815 4.170 0.071 0.000 0.234 537 I C 1.079 177.252 176.117 0.093 0.000 1.063 537 I CA 2.366 63.708 61.300 0.069 0.000 1.328 537 I CB 0.170 38.203 38.000 0.055 0.000 1.058 537 I HN -0.843 7.312 8.210 0.048 0.084 0.400 538 C N -3.693 115.652 119.300 0.076 0.000 5.885 538 C HA -0.496 4.000 4.460 0.061 0.000 0.328 538 C C 0.412 175.463 174.990 0.101 0.000 2.433 538 C CA 1.574 60.642 59.018 0.083 0.000 2.197 538 C CB -0.496 27.304 27.740 0.100 0.000 3.236 538 C HN 0.013 8.278 8.230 0.059 0.000 0.260 539 G N -1.317 107.578 108.800 0.158 0.000 2.286 539 G HA2 -0.128 3.968 3.960 0.227 0.000 0.118 539 G HA3 -0.128 3.898 3.960 0.110 0.000 0.118 539 G C -1.756 173.251 174.900 0.178 0.000 1.267 539 G CA -0.467 44.740 45.100 0.178 0.000 1.171 539 G HN -0.393 8.014 8.290 0.194 0.000 0.465 540 H N -1.154 117.863 119.070 -0.088 0.000 2.819 540 H HA -0.236 4.192 4.556 -0.213 0.000 0.323 540 H C -1.569 173.365 175.328 -0.658 0.000 1.243 540 H CA 0.205 56.056 56.048 -0.328 0.000 1.163 540 H CB -0.462 29.050 29.762 -0.416 0.000 1.493 540 H HN 0.303 8.608 8.280 0.042 0.000 0.434 541 Y N -2.728 117.690 120.300 0.197 0.000 3.141 541 Y HA 0.023 4.649 4.550 0.127 0.000 0.226 541 Y C -0.667 175.347 175.900 0.190 0.000 0.951 541 Y CA -0.568 57.628 58.100 0.160 0.000 1.156 541 Y CB 0.826 39.379 38.460 0.154 0.000 1.256 541 Y HN -0.009 8.361 8.280 0.149 0.000 0.679 542 G N -0.542 108.397 108.800 0.232 0.000 2.394 542 G HA2 -0.103 4.027 3.960 0.285 0.000 0.298 542 G HA3 -0.103 3.939 3.960 0.138 0.000 0.298 542 G C -0.127 174.932 174.900 0.265 0.000 1.087 542 G CA 0.114 45.353 45.100 0.233 0.000 1.035 542 G HN -0.167 8.203 8.290 0.134 0.000 0.420 543 H N 2.400 121.573 119.070 0.172 0.000 2.456 543 H HA -0.240 4.416 4.556 0.167 0.000 0.296 543 H C 0.433 175.910 175.328 0.249 0.000 1.079 543 H CA 0.667 56.824 56.048 0.181 0.000 1.322 543 H CB 0.382 30.234 29.762 0.151 0.000 1.388 543 H HN 0.204 8.894 8.280 0.684 0.000 0.538 544 H N -2.898 116.301 119.070 0.214 0.000 2.776 544 H HA -0.357 4.259 4.556 0.101 0.000 0.300 544 H C -1.162 174.250 175.328 0.140 0.000 1.161 544 H CA -0.353 55.772 56.048 0.128 0.000 1.147 544 H CB -0.843 28.965 29.762 0.076 0.000 1.366 544 H HN -0.139 8.326 8.280 0.359 0.030 0.397 545 H N 0.000 119.195 119.070 0.208 0.000 2.539 545 H HA 0.000 4.572 4.556 0.027 0.000 0.296 545 H CA 0.000 56.104 56.048 0.093 0.000 1.023 545 H CB 0.000 29.825 29.762 0.105 0.000 1.292 545 H HN 0.000 8.511 8.280 0.426 0.024 0.496