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 2rly_1_W DATA FIRST_RESID 1 DATA SEQUENCE GATAVSEWTE YKTADGKTYY YNNRTLESTW EKPQELK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.906 174.900 0.011 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 A N 0.923 123.750 122.820 0.012 0.000 2.316 2 A HA 0.405 4.734 4.320 0.015 0.000 0.284 2 A C 0.047 177.643 177.584 0.021 0.000 1.115 2 A CA -0.442 51.604 52.037 0.015 0.000 0.812 2 A CB 0.889 19.897 19.000 0.013 0.000 1.064 2 A HN 0.033 8.189 8.150 0.010 0.000 0.489 3 T N 3.107 117.678 114.554 0.028 0.000 2.733 3 T HA 0.079 4.452 4.350 0.039 0.000 0.294 3 T C -0.457 174.274 174.700 0.052 0.000 0.956 3 T CA 0.113 62.237 62.100 0.041 0.000 0.987 3 T CB 0.855 69.749 68.868 0.044 0.000 0.920 3 T HN 0.150 8.406 8.240 0.026 0.000 0.470 4 A N 7.449 130.299 122.820 0.051 0.000 2.366 4 A HA -0.017 4.320 4.320 0.028 0.000 0.250 4 A C -0.705 176.929 177.584 0.084 0.000 1.099 4 A CA -0.120 51.941 52.037 0.041 0.000 0.794 4 A CB 0.446 19.452 19.000 0.009 0.000 1.056 4 A HN 0.400 8.578 8.150 0.046 0.000 0.499 5 V N 0.688 120.626 119.914 0.041 0.000 2.293 5 V HA 0.284 4.719 4.120 0.284 -0.145 0.275 5 V C -0.858 175.085 176.094 -0.251 0.000 1.021 5 V CA -0.583 61.756 62.300 0.065 0.000 0.815 5 V CB 0.726 32.603 31.823 0.090 0.000 1.025 5 V HN 0.060 8.250 8.190 0.000 0.000 0.448 6 S N 7.724 123.066 115.700 -0.596 0.000 2.598 6 S HA 0.075 4.191 4.470 -0.590 0.000 0.267 6 S C -1.118 172.561 174.600 -1.535 0.000 1.189 6 S CA 0.033 57.598 58.200 -1.059 0.000 1.010 6 S CB 1.384 63.942 63.200 -1.069 0.000 1.084 6 S HN 0.014 8.195 8.310 -0.216 0.000 0.541 7 E N 1.159 120.688 120.200 -1.118 0.000 2.104 7 E HA -0.067 4.021 4.350 -0.436 0.000 0.278 7 E C -1.620 174.734 176.600 -0.410 0.000 1.127 7 E CA 0.230 56.276 56.400 -0.591 0.000 0.897 7 E CB -0.724 28.821 29.700 -0.258 0.000 1.043 7 E HN 0.183 7.999 8.360 -0.907 0.000 0.410 8 W N 4.419 125.768 121.300 0.081 0.000 2.413 8 W HA 0.175 4.927 4.660 0.154 0.000 0.308 8 W C -0.877 175.737 176.519 0.158 0.000 0.997 8 W CA -2.066 55.355 57.345 0.127 0.000 1.447 8 W CB 1.179 30.687 29.460 0.081 0.000 1.263 8 W HN -0.015 8.093 8.180 -0.120 0.000 0.416 9 T N 5.405 120.220 114.554 0.435 0.000 2.928 9 T HA 0.254 4.697 4.350 0.155 0.000 0.284 9 T C -1.455 173.346 174.700 0.168 0.000 1.008 9 T CA -1.175 61.075 62.100 0.250 0.000 1.057 9 T CB 1.700 70.735 68.868 0.278 0.000 1.018 9 T HN -0.268 8.281 8.240 0.514 0.000 0.493 10 E N 2.360 122.505 120.200 -0.092 0.000 2.145 10 E HA 0.538 4.858 4.350 -0.361 -0.187 0.270 10 E C -1.572 174.696 176.600 -0.553 0.000 0.906 10 E CA -1.424 54.790 56.400 -0.309 0.000 0.761 10 E CB 1.739 31.286 29.700 -0.255 0.000 1.116 10 E HN 0.141 8.417 8.360 -0.140 0.000 0.408 11 Y N 5.414 125.308 120.300 -0.678 0.000 2.350 11 Y HA 0.086 4.379 4.550 -0.429 0.000 0.338 11 Y C -1.645 173.921 175.900 -0.557 0.000 0.961 11 Y CA -0.746 56.936 58.100 -0.698 0.000 1.100 11 Y CB 3.511 41.336 38.460 -1.058 0.000 1.179 11 Y HN 0.912 8.760 8.280 -0.719 0.000 0.454 12 K N 7.072 127.353 120.400 -0.198 0.000 2.284 12 K HA 0.296 4.697 4.320 -0.132 -0.161 0.287 12 K C -0.267 176.317 176.600 -0.026 0.000 1.081 12 K CA -0.965 55.253 56.287 -0.114 0.000 0.910 12 K CB -0.178 32.261 32.500 -0.102 0.000 1.088 12 K HN 0.475 8.598 8.250 -0.212 0.000 0.478 13 T N 4.362 118.915 114.554 -0.001 0.000 2.881 13 T HA 0.272 4.655 4.350 0.055 0.000 0.278 13 T C 1.283 176.004 174.700 0.035 0.000 0.982 13 T CA -1.877 60.250 62.100 0.045 0.000 0.989 13 T CB 1.708 70.622 68.868 0.076 0.000 1.058 13 T HN 0.083 8.312 8.240 -0.018 0.000 0.529 14 A N 1.426 124.269 122.820 0.038 0.000 2.119 14 A HA -0.170 4.165 4.320 0.025 0.000 0.217 14 A C 0.420 178.031 177.584 0.046 0.000 1.153 14 A CA 2.067 54.124 52.037 0.033 0.000 0.692 14 A CB -0.944 18.073 19.000 0.028 0.000 0.799 14 A HN 0.494 8.667 8.150 0.039 0.000 0.458 15 D N -2.814 117.626 120.400 0.068 0.000 2.348 15 D HA -0.114 4.573 4.640 0.079 0.000 0.216 15 D C 0.494 176.844 176.300 0.083 0.000 0.970 15 D CA -0.028 54.027 54.000 0.092 0.000 0.889 15 D CB 0.167 41.061 40.800 0.156 0.000 0.912 15 D HN -0.224 8.150 8.370 0.070 0.038 0.524 16 G N -1.097 107.739 108.800 0.060 0.000 2.182 16 G HA2 -0.433 3.589 3.960 0.025 0.000 0.248 16 G HA3 -0.433 3.553 3.960 0.043 0.000 0.248 16 G C -0.709 174.224 174.900 0.054 0.000 1.042 16 G CA 0.376 45.503 45.100 0.044 0.000 0.775 16 G HN -0.361 7.749 8.290 0.052 0.211 0.501 17 K N -0.289 120.151 120.400 0.066 0.000 2.259 17 K HA 0.388 4.755 4.320 0.079 0.000 0.249 17 K C -0.969 175.626 176.600 -0.008 0.000 0.942 17 K CA -2.587 53.749 56.287 0.080 0.000 0.816 17 K CB 2.418 35.044 32.500 0.209 0.000 1.155 17 K HN -0.364 7.924 8.250 0.064 0.000 0.428 18 T N 5.328 119.853 114.554 -0.048 0.000 2.811 18 T HA 0.364 4.733 4.350 -0.239 -0.163 0.309 18 T C -0.836 173.706 174.700 -0.264 0.000 1.005 18 T CA -0.231 61.750 62.100 -0.199 0.000 0.955 18 T CB 0.091 68.826 68.868 -0.222 0.000 0.970 18 T HN 0.429 8.670 8.240 0.002 0.000 0.496 19 Y N 6.107 126.203 120.300 -0.340 0.000 2.488 19 Y HA 0.596 5.161 4.550 -0.285 -0.186 0.325 19 Y C -2.556 173.143 175.900 -0.334 0.000 1.204 19 Y CA -3.695 54.186 58.100 -0.365 0.000 1.229 19 Y CB 1.682 39.800 38.460 -0.570 0.000 1.274 19 Y HN -0.059 8.006 8.280 -0.358 0.000 0.493 20 Y N -2.059 118.413 120.300 0.286 0.000 2.420 20 Y HA 0.970 5.904 4.550 0.156 -0.291 0.334 20 Y C -0.808 175.418 175.900 0.544 0.000 1.094 20 Y CA -2.724 55.533 58.100 0.262 0.000 1.126 20 Y CB 2.898 41.422 38.460 0.107 0.000 1.217 20 Y HN 0.894 9.361 8.280 0.461 0.090 0.462 21 Y N 2.863 123.460 120.300 0.495 0.000 2.349 21 Y HA 0.202 4.990 4.550 0.396 0.000 0.324 21 Y C -1.834 174.313 175.900 0.411 0.000 1.005 21 Y CA -1.258 57.112 58.100 0.450 0.000 1.240 21 Y CB 2.796 41.553 38.460 0.495 0.000 1.117 21 Y HN 0.160 8.819 8.280 0.632 0.000 0.463 22 N N 7.677 126.544 118.700 0.280 0.000 2.399 22 N HA -0.211 5.169 4.740 0.641 -0.255 0.284 22 N C 0.258 175.837 175.510 0.116 0.000 1.283 22 N CA -0.003 53.273 53.050 0.377 0.000 0.972 22 N CB -0.750 37.986 38.487 0.415 0.000 1.328 22 N HN -0.019 8.367 8.380 0.110 0.060 0.486 23 N N 3.373 122.147 118.700 0.123 0.000 2.571 23 N HA -0.201 4.606 4.740 0.112 0.000 0.189 23 N C 0.296 175.794 175.510 -0.020 0.000 1.154 23 N CA 0.891 53.985 53.050 0.074 0.000 0.907 23 N CB 0.475 39.017 38.487 0.092 0.000 0.977 23 N HN -0.230 8.251 8.380 0.167 0.000 0.449 24 R N -1.067 119.384 120.500 -0.081 0.000 2.151 24 R HA -0.183 4.070 4.340 -0.145 0.000 0.220 24 R C 0.901 177.175 176.300 -0.042 0.000 1.120 24 R CA 2.749 58.783 56.100 -0.109 0.000 0.882 24 R CB -0.117 30.102 30.300 -0.134 0.000 0.806 24 R HN -0.262 7.856 8.270 -0.075 0.107 0.440 25 T N -3.693 110.852 114.554 -0.016 0.000 3.223 25 T HA -0.008 4.336 4.350 -0.010 0.000 0.259 25 T C -0.393 174.297 174.700 -0.015 0.000 1.015 25 T CA -0.271 61.824 62.100 -0.009 0.000 0.908 25 T CB 0.125 68.994 68.868 0.002 0.000 1.054 25 T HN -0.234 8.007 8.240 0.001 0.000 0.567 26 L N -0.426 120.784 121.223 -0.022 0.000 3.533 26 L HA -0.391 4.010 4.340 -0.032 -0.080 0.477 26 L C -1.552 175.223 176.870 -0.157 0.000 1.306 26 L CA 0.950 55.762 54.840 -0.046 0.000 0.850 26 L CB -1.541 40.526 42.059 0.014 0.000 1.654 26 L HN -0.226 7.794 8.230 -0.013 0.202 0.863 27 E N -0.265 119.823 120.200 -0.188 0.000 2.232 27 E HA 0.235 4.477 4.350 -0.179 0.000 0.265 27 E C -1.511 174.807 176.600 -0.469 0.000 1.001 27 E CA -1.655 54.622 56.400 -0.205 0.000 0.870 27 E CB 3.228 32.912 29.700 -0.027 0.000 1.175 27 E HN 0.076 8.279 8.360 -0.113 0.090 0.407 28 S N 0.483 115.979 115.700 -0.340 0.000 2.621 28 S HA 0.201 4.407 4.470 -0.441 0.000 0.302 28 S C -0.812 173.803 174.600 0.026 0.000 1.093 28 S CA -1.429 56.611 58.200 -0.267 0.000 1.017 28 S CB 3.176 66.292 63.200 -0.140 0.000 1.077 28 S HN 0.041 8.241 8.310 -0.182 0.000 0.517 29 T N -1.328 113.324 114.554 0.164 0.000 3.066 29 T HA 0.384 4.835 4.350 0.167 0.000 0.318 29 T C -0.201 174.715 174.700 0.361 0.000 0.979 29 T CA -0.963 61.257 62.100 0.200 0.000 1.025 29 T CB 2.112 71.005 68.868 0.041 0.000 1.002 29 T HN 0.618 8.920 8.240 0.266 0.097 0.453 30 W N 5.826 127.235 121.300 0.181 0.000 2.379 30 W HA -0.321 4.489 4.660 0.250 0.000 0.307 30 W C 0.266 176.945 176.519 0.268 0.000 1.200 30 W CA 3.951 61.417 57.345 0.201 0.000 1.297 30 W CB 0.506 30.022 29.460 0.094 0.000 1.140 30 W HN 0.604 9.069 8.180 0.474 0.000 0.507 31 E N -3.453 117.026 120.200 0.464 0.000 2.405 31 E HA 0.099 4.735 4.350 0.477 0.000 0.249 31 E C -1.152 175.557 176.600 0.182 0.000 1.028 31 E CA -1.678 54.941 56.400 0.366 0.000 0.897 31 E CB 1.495 31.316 29.700 0.201 0.000 1.262 31 E HN -0.538 8.056 8.360 0.389 0.000 0.442 32 K N -1.231 119.146 120.400 -0.038 0.000 2.472 32 K HA -0.027 3.453 4.320 -1.399 0.000 0.280 32 K C -1.672 174.631 176.600 -0.495 0.000 1.028 32 K CA -0.826 55.123 56.287 -0.564 0.000 1.045 32 K CB -1.154 31.140 32.500 -0.343 0.000 0.902 32 K HN 0.091 8.398 8.250 0.095 0.000 0.478 33 P HA -0.064 4.064 4.420 -0.486 0.000 0.269 33 P C 0.167 177.200 177.300 -0.444 0.000 1.211 33 P CA -0.431 62.251 63.100 -0.697 0.000 0.781 33 P CB 0.799 31.626 31.700 -1.455 0.000 0.877 34 Q N 1.108 120.747 119.800 -0.268 0.000 2.224 34 Q HA -0.309 3.953 4.340 -0.130 0.000 0.203 34 Q C 0.900 176.845 176.000 -0.092 0.000 0.970 34 Q CA 2.665 58.386 55.803 -0.137 0.000 0.865 34 Q CB -0.201 28.497 28.738 -0.066 0.000 0.922 34 Q HN 0.560 8.683 8.270 -0.245 0.000 0.445 35 E N -3.354 116.801 120.200 -0.075 0.000 2.489 35 E HA -0.082 4.339 4.350 0.118 0.000 0.193 35 E C -0.309 176.381 176.600 0.150 0.000 1.057 35 E CA -0.651 55.836 56.400 0.145 0.000 0.866 35 E CB -0.474 29.522 29.700 0.493 0.000 0.916 35 E HN -0.063 8.161 8.360 -0.176 0.030 0.500 36 L N 2.036 123.135 121.223 -0.208 0.000 2.342 36 L HA 0.127 4.413 4.340 -0.089 0.000 0.285 36 L C -1.370 175.456 176.870 -0.074 0.000 1.095 36 L CA -0.664 54.028 54.840 -0.247 0.000 0.843 36 L CB -1.230 40.481 42.059 -0.580 0.000 1.201 36 L HN -0.683 7.132 8.230 -0.335 0.215 0.445 37 K N 0.000 120.421 120.400 0.034 0.000 2.780 37 K HA 0.000 4.322 4.320 0.003 0.000 0.191 37 K CA 0.000 56.304 56.287 0.029 0.000 0.838 37 K CB 0.000 32.532 32.500 0.053 0.000 1.064 37 K HN 0.000 8.319 8.250 0.114 0.000 0.543