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 1ery_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEcANAAAQc SITLcNLYcG PLIEIcELTV MQNcEPPFS 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 1 D HA 0.000 4.588 4.640 -0.086 0.000 0.175 1 D C 0.000 176.266 176.300 -0.057 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.062 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 2 E N 0.642 120.787 120.200 -0.091 0.000 2.076 2 E HA -0.040 4.304 4.350 -0.009 0.000 0.190 2 E C 1.638 178.260 176.600 0.037 0.000 0.979 2 E CA 2.533 58.915 56.400 -0.030 0.000 0.807 2 E CB -0.043 29.603 29.700 -0.091 0.000 0.761 2 E HN 0.598 8.873 8.360 -0.141 0.000 0.454 3 c N 0.445 119.065 118.600 0.034 0.000 2.413 3 c HA -0.210 4.400 4.570 0.066 0.000 0.276 3 c C 2.121 176.216 174.090 0.007 0.000 1.248 3 c CA 2.987 59.340 56.329 0.040 0.000 1.742 3 c CB -1.906 40.625 42.510 0.034 0.000 2.017 3 c HN 0.371 8.599 8.230 -0.002 0.000 0.481 4 A N 0.020 122.837 122.820 -0.005 0.000 1.858 4 A HA -0.252 4.061 4.320 -0.011 0.000 0.216 4 A C 1.961 179.537 177.584 -0.014 0.000 1.190 4 A CA 3.277 55.307 52.037 -0.011 0.000 0.617 4 A CB -0.969 18.022 19.000 -0.015 0.000 0.827 4 A HN 0.196 8.339 8.150 -0.011 0.000 0.443 5 N N -0.616 118.077 118.700 -0.012 0.000 2.061 5 N HA -0.373 4.359 4.740 -0.013 0.000 0.193 5 N C 1.961 177.455 175.510 -0.028 0.000 1.030 5 N CA 2.569 55.611 53.050 -0.013 0.000 0.856 5 N CB -0.429 38.056 38.487 -0.004 0.000 1.023 5 N HN -0.301 8.072 8.380 -0.011 0.000 0.424 6 A N -0.882 121.922 122.820 -0.027 0.000 1.892 6 A HA -0.348 3.911 4.320 -0.101 0.000 0.218 6 A C 1.839 179.366 177.584 -0.094 0.000 1.188 6 A CA 3.189 55.185 52.037 -0.068 0.000 0.631 6 A CB -0.920 18.059 19.000 -0.036 0.000 0.822 6 A HN 0.465 8.505 8.150 -0.002 0.109 0.447 7 A N -1.703 121.083 122.820 -0.057 0.000 1.877 7 A HA -0.281 3.999 4.320 -0.066 0.000 0.216 7 A C 2.361 179.916 177.584 -0.048 0.000 1.186 7 A CA 2.614 54.619 52.037 -0.052 0.000 0.620 7 A CB -0.454 18.528 19.000 -0.029 0.000 0.822 7 A HN -0.433 7.696 8.150 -0.035 0.000 0.443 8 A N -1.895 120.904 122.820 -0.035 0.000 2.019 8 A HA -0.316 3.996 4.320 -0.014 0.000 0.219 8 A C 1.418 178.988 177.584 -0.025 0.000 1.164 8 A CA 2.097 54.121 52.037 -0.022 0.000 0.644 8 A CB -0.498 18.494 19.000 -0.013 0.000 0.805 8 A HN 0.222 8.289 8.150 -0.031 0.064 0.449 9 Q N -3.474 116.292 119.800 -0.058 0.000 2.425 9 Q HA -0.042 4.294 4.340 -0.007 0.000 0.204 9 Q C -0.630 175.285 176.000 -0.141 0.000 0.933 9 Q CA -0.252 55.506 55.803 -0.076 0.000 0.939 9 Q CB 0.923 29.595 28.738 -0.110 0.000 1.044 9 Q HN 0.189 8.189 8.270 -0.072 0.228 0.513 10 c N -1.515 117.006 118.600 -0.133 0.000 4.300 10 c HA -0.384 4.185 4.570 -0.085 -0.051 0.304 10 c C -1.271 172.633 174.090 -0.310 0.000 1.367 10 c CA 0.920 57.184 56.329 -0.109 0.000 2.032 10 c CB -2.847 39.682 42.510 0.031 0.000 1.285 10 c HN -0.165 7.809 8.230 -0.103 0.194 0.737 11 S N -0.863 114.532 115.700 -0.508 0.000 2.614 11 S HA 0.340 4.402 4.470 -0.679 0.000 0.288 11 S C 0.358 174.755 174.600 -0.339 0.000 1.137 11 S CA -2.187 55.539 58.200 -0.790 0.000 0.992 11 S CB 1.966 64.243 63.200 -1.539 0.000 1.026 11 S HN -0.738 7.359 8.310 -0.355 0.000 0.486 12 I N 7.916 128.380 120.570 -0.175 0.000 2.394 12 I HA -0.194 3.931 4.170 -0.074 0.000 0.251 12 I C 1.277 177.346 176.117 -0.081 0.000 1.136 12 I CA 1.555 62.807 61.300 -0.080 0.000 1.425 12 I CB -1.253 36.738 38.000 -0.014 0.000 1.079 12 I HN 0.858 8.994 8.210 -0.124 0.000 0.425 13 T N 1.392 115.895 114.554 -0.085 0.000 2.904 13 T HA -0.238 4.096 4.350 -0.026 0.000 0.267 13 T C 1.495 176.141 174.700 -0.090 0.000 1.059 13 T CA 3.828 65.902 62.100 -0.044 0.000 1.137 13 T CB -0.363 68.534 68.868 0.048 0.000 0.879 13 T HN -0.457 7.717 8.240 -0.090 0.012 0.467 14 L N -0.255 120.876 121.223 -0.153 0.000 2.095 14 L HA -0.153 4.133 4.340 -0.090 0.000 0.204 14 L C 1.482 178.303 176.870 -0.082 0.000 1.080 14 L CA 2.744 57.513 54.840 -0.119 0.000 0.759 14 L CB 0.075 42.045 42.059 -0.148 0.000 0.914 14 L HN -0.521 7.558 8.230 -0.252 0.000 0.439 15 c N -0.490 118.054 118.600 -0.093 0.000 2.386 15 c HA -0.422 4.129 4.570 -0.032 0.000 0.279 15 c C 2.421 176.489 174.090 -0.037 0.000 1.208 15 c CA 3.956 60.253 56.329 -0.052 0.000 1.747 15 c CB -1.704 40.774 42.510 -0.054 0.000 2.046 15 c HN 0.329 8.300 8.230 -0.138 0.177 0.453 16 N N -2.197 116.471 118.700 -0.053 0.000 2.272 16 N HA -0.214 4.504 4.740 -0.037 0.000 0.185 16 N C 1.975 177.426 175.510 -0.098 0.000 1.014 16 N CA 2.184 55.201 53.050 -0.056 0.000 0.870 16 N CB -0.878 37.579 38.487 -0.051 0.000 0.975 16 N HN 0.128 8.472 8.380 -0.059 0.000 0.433 17 L N -1.558 119.576 121.223 -0.149 0.000 2.127 17 L HA -0.272 3.873 4.340 -0.324 0.000 0.211 17 L C 0.688 177.241 176.870 -0.529 0.000 1.089 17 L CA 2.730 57.364 54.840 -0.343 0.000 0.757 17 L CB -0.038 41.824 42.059 -0.328 0.000 0.899 17 L HN -0.434 7.553 8.230 -0.113 0.175 0.434 18 Y N -7.328 112.959 120.300 -0.022 0.000 2.563 18 Y HA 0.024 4.565 4.550 -0.014 0.000 0.273 18 Y C 0.839 176.728 175.900 -0.019 0.000 1.034 18 Y CA 0.309 58.398 58.100 -0.019 0.000 1.217 18 Y CB 1.215 39.663 38.460 -0.019 0.000 1.380 18 Y HN -0.729 7.550 8.280 0.016 0.010 0.568 19 c N -1.455 117.209 118.600 0.107 0.000 2.448 19 c HA -0.265 4.348 4.570 0.072 0.000 0.280 19 c C 0.506 174.622 174.090 0.045 0.000 1.398 19 c CA 2.198 58.566 56.329 0.064 0.000 1.774 19 c CB -0.618 41.909 42.510 0.029 0.000 1.888 19 c HN 0.314 8.582 8.230 0.064 0.000 0.519 20 G N -0.988 107.836 108.800 0.040 0.000 2.660 20 G HA2 -0.414 3.558 3.960 0.019 0.000 0.321 20 G HA3 -0.414 3.566 3.960 0.033 0.000 0.321 20 G C -1.512 173.397 174.900 0.015 0.000 1.246 20 G CA 1.750 46.866 45.100 0.026 0.000 1.000 20 G HN -0.169 8.114 8.290 0.039 0.030 0.550 21 P HA -0.139 4.284 4.420 0.005 0.000 0.215 21 P C 1.104 178.408 177.300 0.006 0.000 1.153 21 P CA 2.393 65.498 63.100 0.007 0.000 0.853 21 P CB -0.099 31.605 31.700 0.006 0.000 0.788 22 L N -3.721 117.507 121.223 0.008 0.000 2.549 22 L HA -0.135 4.206 4.340 0.003 0.000 0.230 22 L C 1.961 178.833 176.870 0.003 0.000 1.162 22 L CA 0.250 55.094 54.840 0.005 0.000 0.834 22 L CB -2.479 39.584 42.059 0.007 0.000 0.947 22 L HN -0.505 7.732 8.230 0.012 0.000 0.452 23 I N 0.416 120.988 120.570 0.003 0.000 2.236 23 I HA -0.713 3.454 4.170 -0.006 0.000 0.249 23 I C 1.713 177.827 176.117 -0.006 0.000 1.102 23 I CA 4.549 65.847 61.300 -0.003 0.000 1.365 23 I CB -0.472 37.525 38.000 -0.005 0.000 1.051 23 I HN 0.257 8.271 8.210 0.007 0.200 0.420 24 E N -0.107 120.091 120.200 -0.003 0.000 2.006 24 E HA -0.351 3.997 4.350 -0.004 0.000 0.192 24 E C 2.217 178.814 176.600 -0.004 0.000 0.993 24 E CA 3.512 59.910 56.400 -0.003 0.000 0.808 24 E CB -0.181 29.518 29.700 -0.001 0.000 0.764 24 E HN -0.514 7.831 8.360 -0.001 0.014 0.449 25 I N -0.673 119.895 120.570 -0.003 0.000 2.315 25 I HA -0.361 3.807 4.170 -0.003 0.000 0.251 25 I C 2.450 178.563 176.117 -0.007 0.000 1.125 25 I CA 2.614 63.911 61.300 -0.004 0.000 1.392 25 I CB -1.442 36.556 38.000 -0.003 0.000 1.065 25 I HN -0.005 8.204 8.210 -0.002 0.000 0.424 26 c N 1.647 120.242 118.600 -0.009 0.000 2.473 26 c HA -0.512 4.048 4.570 -0.016 0.000 0.279 26 c C 1.317 175.396 174.090 -0.019 0.000 1.250 26 c CA 4.151 60.471 56.329 -0.016 0.000 1.713 26 c CB -2.042 40.457 42.510 -0.017 0.000 2.066 26 c HN 0.535 8.624 8.230 -0.007 0.137 0.474 27 E N 0.814 121.004 120.200 -0.016 0.000 2.085 27 E HA -0.384 3.954 4.350 -0.019 0.000 0.194 27 E C 2.279 178.875 176.600 -0.007 0.000 0.994 27 E CA 3.146 59.538 56.400 -0.013 0.000 0.801 27 E CB -0.105 29.590 29.700 -0.010 0.000 0.743 27 E HN 0.091 8.333 8.360 -0.013 0.111 0.453 28 L N -0.894 120.326 121.223 -0.005 0.000 1.989 28 L HA -0.354 3.986 4.340 -0.000 0.000 0.211 28 L C 1.997 178.866 176.870 -0.002 0.000 1.071 28 L CA 3.974 58.813 54.840 -0.002 0.000 0.749 28 L CB 0.050 42.108 42.059 -0.002 0.000 0.890 28 L HN 0.562 8.680 8.230 -0.006 0.108 0.431 29 T N 1.340 115.891 114.554 -0.005 0.000 2.708 29 T HA -0.362 3.987 4.350 -0.002 0.000 0.266 29 T C 1.779 176.476 174.700 -0.004 0.000 1.037 29 T CA 5.372 67.469 62.100 -0.005 0.000 1.146 29 T CB -0.504 68.360 68.868 -0.008 0.000 0.865 29 T HN 0.134 8.256 8.240 -0.007 0.113 0.435 30 V N 3.156 123.064 119.914 -0.010 0.000 2.332 30 V HA -0.406 3.711 4.120 -0.006 0.000 0.248 30 V C 1.847 177.945 176.094 0.007 0.000 1.055 30 V CA 4.737 67.032 62.300 -0.007 0.000 1.038 30 V CB -0.550 31.259 31.823 -0.024 0.000 0.651 30 V HN 0.363 8.544 8.190 -0.014 0.000 0.450 31 M N -0.617 118.987 119.600 0.006 0.000 2.080 31 M HA -0.425 4.154 4.480 0.016 -0.090 0.260 31 M C 1.858 178.164 176.300 0.011 0.000 1.068 31 M CA 3.555 58.862 55.300 0.011 0.000 1.109 31 M CB -0.077 32.528 32.600 0.008 0.000 1.342 31 M HN 0.151 8.259 8.290 0.002 0.183 0.405 32 Q N -2.387 117.417 119.800 0.007 0.000 2.061 32 Q HA -0.254 4.090 4.340 0.007 0.000 0.204 32 Q C 1.923 177.928 176.000 0.009 0.000 0.984 32 Q CA 2.699 58.506 55.803 0.007 0.000 0.846 32 Q CB 0.383 29.123 28.738 0.004 0.000 0.902 32 Q HN 0.090 8.185 8.270 0.004 0.177 0.421 33 N N -5.223 113.483 118.700 0.010 0.000 2.409 33 N HA -0.016 4.731 4.740 0.012 0.000 0.174 33 N C 0.002 175.525 175.510 0.021 0.000 1.037 33 N CA 1.201 54.259 53.050 0.013 0.000 0.898 33 N CB 2.241 40.735 38.487 0.012 0.000 1.010 33 N HN 0.154 8.539 8.380 0.008 0.000 0.445 34 c N -0.841 117.774 118.600 0.025 0.000 3.318 34 c HA 0.284 4.878 4.570 0.039 0.000 0.329 34 c C -1.951 172.162 174.090 0.039 0.000 1.449 34 c CA -0.959 55.393 56.329 0.039 0.000 1.397 34 c CB 3.851 46.393 42.510 0.053 0.000 1.810 34 c HN 0.281 8.428 8.230 0.021 0.095 0.449 35 E N 1.021 121.252 120.200 0.051 0.000 2.561 35 E HA 0.348 4.719 4.350 0.035 0.000 0.225 35 E C -1.889 174.749 176.600 0.063 0.000 1.035 35 E CA -2.400 54.027 56.400 0.046 0.000 0.904 35 E CB -0.077 29.645 29.700 0.037 0.000 1.291 35 E HN 0.112 8.509 8.360 0.062 0.000 0.444 36 P HA 0.284 4.852 4.420 0.118 -0.077 0.274 36 P C -2.078 175.257 177.300 0.057 0.000 1.237 36 P CA -1.505 61.640 63.100 0.074 0.000 0.793 36 P CB -0.231 31.497 31.700 0.047 0.000 0.977 37 P HA 0.163 4.636 4.420 0.089 0.000 0.281 37 P C -1.670 175.731 177.300 0.167 0.000 1.252 37 P CA -0.675 62.482 63.100 0.096 0.000 0.778 37 P CB 0.741 32.484 31.700 0.071 0.000 0.895 38 F N 5.089 125.038 119.950 -0.001 0.000 2.602 38 F HA -0.176 4.351 4.527 0.000 0.000 0.367 38 F C -0.872 174.927 175.800 -0.002 0.000 1.126 38 F CA 1.363 59.363 58.000 -0.001 0.000 1.321 38 F CB 0.908 39.908 39.000 0.000 0.000 1.094 38 F HN 0.055 8.518 8.300 0.271 0.000 0.594 39 S N 0.000 115.569 115.700 -0.218 0.000 2.498 39 S HA 0.000 4.341 4.470 -0.215 0.000 0.327 39 S CA 0.000 57.981 58.200 -0.364 0.000 1.107 39 S CB 0.000 63.093 63.200 -0.178 0.000 0.593 39 S HN 0.000 8.101 8.310 -0.348 0.000 0.517