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 2ep1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYECSDCGK SFIKKSQLHV HQRIHTGENP SGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 2.876 118.575 115.700 -0.002 0.000 2.567 2 S HA 0.436 4.904 4.470 -0.002 0.000 0.262 2 S C -1.436 173.162 174.600 -0.003 0.000 1.237 2 S CA 0.229 58.428 58.200 -0.002 0.000 1.093 2 S CB 0.285 63.483 63.200 -0.002 0.000 1.095 2 S HN 0.047 8.356 8.310 -0.002 0.000 0.489 3 S N 1.807 117.505 115.700 -0.004 0.000 2.587 3 S HA 0.417 4.884 4.470 -0.005 0.000 0.269 3 S C -1.027 173.570 174.600 -0.006 0.000 1.154 3 S CA 0.062 58.259 58.200 -0.005 0.000 0.824 3 S CB 0.941 64.138 63.200 -0.004 0.000 1.118 3 S HN 0.136 8.444 8.310 -0.003 0.000 0.462 4 G N 1.085 109.881 108.800 -0.007 0.000 2.500 4 G HA2 -0.007 3.948 3.960 -0.008 0.000 0.299 4 G HA3 -0.007 3.947 3.960 -0.009 0.000 0.299 4 G C -2.051 172.841 174.900 -0.012 0.000 1.242 4 G CA -0.008 45.087 45.100 -0.009 0.000 0.859 4 G HN 0.131 8.417 8.290 -0.008 0.000 0.481 5 S N -0.061 115.629 115.700 -0.016 0.000 2.555 5 S HA -0.120 4.337 4.470 -0.021 0.000 0.293 5 S C 0.084 174.672 174.600 -0.020 0.000 1.248 5 S CA 0.645 58.832 58.200 -0.022 0.000 1.096 5 S CB 0.483 63.665 63.200 -0.030 0.000 0.881 5 S HN -0.209 8.091 8.310 -0.016 0.000 0.498 6 S N 5.118 120.807 115.700 -0.019 0.000 2.328 6 S HA 0.113 4.573 4.470 -0.016 0.000 0.204 6 S C -0.798 173.791 174.600 -0.018 0.000 1.475 6 S CA -0.277 57.913 58.200 -0.016 0.000 1.148 6 S CB 0.163 63.356 63.200 -0.012 0.000 1.077 6 S HN 0.045 8.343 8.310 -0.019 0.000 0.479 7 G N 4.026 112.813 108.800 -0.022 0.000 2.723 7 G HA2 0.334 4.283 3.960 -0.019 0.000 0.295 7 G HA3 0.334 4.277 3.960 -0.028 0.000 0.295 7 G C -0.739 174.148 174.900 -0.022 0.000 1.464 7 G CA 0.080 45.167 45.100 -0.023 0.000 1.012 7 G HN -0.158 8.118 8.290 -0.023 0.000 0.522 8 T N 0.635 115.178 114.554 -0.017 0.000 2.882 8 T HA 0.062 4.402 4.350 -0.016 0.000 0.287 8 T C 1.354 176.044 174.700 -0.016 0.000 1.014 8 T CA -0.482 61.609 62.100 -0.015 0.000 1.049 8 T CB 0.659 69.520 68.868 -0.011 0.000 1.001 8 T HN -0.097 8.134 8.240 -0.015 0.000 0.525 9 G N 1.609 110.400 108.800 -0.015 0.000 2.331 9 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.254 9 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.254 9 G C -0.060 174.829 174.900 -0.018 0.000 0.879 9 G CA -0.347 44.744 45.100 -0.015 0.000 1.287 9 G HN -0.115 8.166 8.290 -0.015 0.000 0.383 10 E N -0.909 119.277 120.200 -0.023 0.000 2.521 10 E HA -0.277 4.050 4.350 -0.039 0.000 0.270 10 E C -0.103 176.482 176.600 -0.024 0.000 1.082 10 E CA 0.115 56.497 56.400 -0.031 0.000 0.997 10 E CB 0.481 30.161 29.700 -0.034 0.000 0.990 10 E HN 0.051 8.398 8.360 -0.023 0.000 0.458 11 K N 2.665 123.046 120.400 -0.031 0.000 2.098 11 K HA 0.284 4.611 4.320 0.011 0.000 0.257 11 K C -1.446 175.166 176.600 0.020 0.000 0.999 11 K CA -2.159 54.126 56.287 -0.003 0.000 0.924 11 K CB -0.083 32.407 32.500 -0.016 0.000 1.028 11 K HN 0.206 8.425 8.250 -0.053 0.000 0.466 12 P HA 0.049 4.452 4.420 -0.028 0.000 0.306 12 P C -0.608 176.793 177.300 0.169 0.000 1.301 12 P CA -0.571 62.556 63.100 0.045 0.000 0.744 12 P CB 1.008 32.712 31.700 0.006 0.000 1.400 13 Y N -6.805 113.517 120.300 0.037 0.000 3.152 13 Y HA -0.433 4.140 4.550 0.039 0.000 0.212 13 Y C -0.630 175.334 175.900 0.106 0.000 1.198 13 Y CA -0.124 58.018 58.100 0.070 0.000 1.220 13 Y CB -1.457 37.066 38.460 0.106 0.000 1.326 13 Y HN 0.176 8.216 8.280 -0.400 0.000 0.562 14 E N -1.181 119.090 120.200 0.118 0.000 2.415 14 E HA -0.197 4.182 4.350 0.049 0.000 0.260 14 E C -0.400 176.261 176.600 0.102 0.000 1.016 14 E CA -0.367 56.076 56.400 0.071 0.000 0.924 14 E CB -0.044 29.662 29.700 0.009 0.000 0.961 14 E HN -0.219 8.157 8.360 0.042 0.008 0.459 15 C N 7.686 127.064 119.300 0.130 0.000 2.592 15 C HA -0.117 4.463 4.460 0.201 0.000 0.408 15 C C 0.698 175.720 174.990 0.054 0.000 1.436 15 C CA 0.695 59.807 59.018 0.156 0.000 1.595 15 C CB 0.525 28.407 27.740 0.237 0.000 2.487 15 C HN 0.455 8.620 8.230 0.097 0.123 0.610 16 S N 5.710 121.429 115.700 0.031 0.000 2.763 16 S HA -0.044 4.420 4.470 -0.010 0.000 0.237 16 S C -0.647 173.911 174.600 -0.070 0.000 0.966 16 S CA 0.816 59.010 58.200 -0.011 0.000 1.017 16 S CB -0.181 63.020 63.200 0.003 0.000 0.780 16 S HN 0.374 8.721 8.310 0.062 0.000 0.476 17 D N -2.779 117.526 120.400 -0.158 0.000 2.504 17 D HA 0.168 4.681 4.640 -0.211 0.000 0.276 17 D C 0.034 176.170 176.300 -0.273 0.000 1.073 17 D CA 1.130 54.921 54.000 -0.347 0.000 0.905 17 D CB 2.290 42.547 40.800 -0.905 0.000 1.350 17 D HN -0.647 7.538 8.370 -0.112 0.118 0.496 18 C N -4.760 114.451 119.300 -0.148 0.000 2.904 18 C HA 0.538 5.006 4.460 0.015 0.000 0.524 18 C C -0.110 174.897 174.990 0.029 0.000 1.313 18 C CA -0.059 58.972 59.018 0.022 0.000 2.614 18 C CB 2.272 30.140 27.740 0.214 0.000 3.335 18 C HN -0.615 7.546 8.230 -0.114 0.000 0.519 19 G N 1.018 109.836 108.800 0.029 0.000 3.110 19 G HA2 -0.244 3.784 3.960 -0.011 0.000 0.205 19 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.205 19 G C -0.642 174.225 174.900 -0.056 0.000 1.019 19 G CA -0.233 44.862 45.100 -0.008 0.000 0.826 19 G HN -0.134 8.192 8.290 0.060 0.000 0.481 20 K N 1.810 122.162 120.400 -0.080 0.000 2.473 20 K HA -0.189 3.943 4.320 -0.312 0.000 0.277 20 K C -0.688 175.670 176.600 -0.404 0.000 1.052 20 K CA 0.885 56.990 56.287 -0.304 0.000 1.114 20 K CB 0.443 32.687 32.500 -0.426 0.000 0.869 20 K HN -0.502 7.753 8.250 0.009 0.000 0.481 21 S N 1.955 117.325 115.700 -0.550 0.000 2.681 21 S HA 0.550 5.116 4.470 -0.113 -0.163 0.299 21 S C -0.675 173.434 174.600 -0.818 0.000 1.113 21 S CA -1.353 56.610 58.200 -0.394 0.000 1.013 21 S CB 2.425 65.523 63.200 -0.170 0.000 1.076 21 S HN -0.169 7.834 8.310 -0.512 0.000 0.534 22 F N -1.034 118.939 119.950 0.037 0.000 2.645 22 F HA 0.253 4.767 4.527 -0.022 0.000 0.310 22 F C -0.865 174.982 175.800 0.079 0.000 1.102 22 F CA -0.383 57.618 58.000 0.002 0.000 0.952 22 F CB 3.803 42.753 39.000 -0.083 0.000 1.326 22 F HN 0.240 8.682 8.300 0.237 0.000 0.456 23 I N -1.566 119.117 120.570 0.189 0.000 2.585 23 I HA -0.145 4.184 4.170 0.266 0.000 0.254 23 I C -0.734 175.376 176.117 -0.012 0.000 1.129 23 I CA 1.134 62.528 61.300 0.157 0.000 1.455 23 I CB 0.396 38.448 38.000 0.087 0.000 1.111 23 I HN 0.051 8.368 8.210 0.177 0.000 0.433 24 K N -2.698 117.560 120.400 -0.236 0.000 2.164 24 K HA 0.091 4.155 4.320 -0.427 0.000 0.258 24 K C -0.152 175.888 176.600 -0.934 0.000 0.951 24 K CA -1.245 54.760 56.287 -0.470 0.000 0.844 24 K CB 1.350 33.725 32.500 -0.209 0.000 1.099 24 K HN -0.594 7.596 8.250 -0.099 0.000 0.435 25 K N 4.104 123.846 120.400 -1.097 0.000 2.009 25 K HA -0.443 3.105 4.320 -1.286 0.000 0.210 25 K C 1.398 177.664 176.600 -0.557 0.000 1.049 25 K CA 4.397 60.140 56.287 -0.907 0.000 0.929 25 K CB -0.099 32.193 32.500 -0.348 0.000 0.714 25 K HN 0.713 8.503 8.250 -0.766 0.000 0.440 26 S N -1.799 113.731 115.700 -0.283 0.000 2.372 26 S HA -0.435 4.077 4.470 0.071 0.000 0.227 26 S C 1.909 176.384 174.600 -0.209 0.000 1.044 26 S CA 4.101 62.234 58.200 -0.110 0.000 1.050 26 S CB -0.684 62.477 63.200 -0.066 0.000 0.901 26 S HN 0.307 8.470 8.310 -0.246 0.000 0.447 27 Q N -1.196 118.419 119.800 -0.308 0.000 2.112 27 Q HA -0.235 3.930 4.340 -0.291 0.000 0.206 27 Q C 2.503 177.972 176.000 -0.886 0.000 0.987 27 Q CA 2.815 58.359 55.803 -0.432 0.000 0.858 27 Q CB -0.704 27.881 28.738 -0.256 0.000 0.905 27 Q HN 0.381 8.477 8.270 -0.291 -0.000 0.420 28 L N 0.030 120.740 121.223 -0.855 0.000 2.072 28 L HA -0.283 3.200 4.340 -1.429 0.000 0.205 28 L C 1.413 178.113 176.870 -0.283 0.000 1.079 28 L CA 2.478 56.869 54.840 -0.749 0.000 0.752 28 L CB -0.401 41.507 42.059 -0.252 0.000 0.906 28 L HN -0.429 7.321 8.230 -0.647 0.092 0.436 29 H N 0.007 118.959 119.070 -0.197 0.000 2.319 29 H HA -0.436 4.095 4.556 -0.041 0.000 0.297 29 H C 2.682 177.951 175.328 -0.099 0.000 1.097 29 H CA 3.702 59.692 56.048 -0.097 0.000 1.285 29 H CB 0.166 29.878 29.762 -0.084 0.000 1.368 29 H HN 0.229 8.139 8.280 -0.328 0.173 0.495 30 V N -3.191 116.717 119.914 -0.009 0.000 2.490 30 V HA -0.404 3.703 4.120 -0.022 0.000 0.250 30 V C 1.904 177.977 176.094 -0.036 0.000 1.061 30 V CA 3.339 65.615 62.300 -0.039 0.000 1.064 30 V CB -0.758 31.026 31.823 -0.065 0.000 0.670 30 V HN 0.053 8.206 8.190 -0.061 0.000 0.461 31 H N 0.408 119.374 119.070 -0.173 0.000 2.276 31 H HA -0.171 4.353 4.556 -0.054 0.000 0.307 31 H C 1.904 177.241 175.328 0.015 0.000 1.061 31 H CA 3.656 59.653 56.048 -0.085 0.000 1.336 31 H CB 0.370 30.067 29.762 -0.108 0.000 1.396 31 H HN -0.941 7.130 8.280 -0.123 0.135 0.503 32 Q N -1.680 118.186 119.800 0.110 0.000 2.268 32 Q HA -0.445 4.094 4.340 0.332 0.000 0.213 32 Q C 2.926 178.930 176.000 0.007 0.000 0.995 32 Q CA 3.423 59.317 55.803 0.151 0.000 0.901 32 Q CB -0.765 28.088 28.738 0.191 0.000 0.921 32 Q HN 0.297 8.694 8.270 0.213 0.000 0.421 33 R N -1.496 118.975 120.500 -0.048 0.000 2.133 33 R HA -0.376 3.947 4.340 -0.028 0.000 0.245 33 R C 2.731 178.956 176.300 -0.126 0.000 1.137 33 R CA 3.225 59.285 56.100 -0.067 0.000 0.947 33 R CB -0.376 29.883 30.300 -0.069 0.000 0.865 33 R HN -0.703 7.508 8.270 -0.028 0.042 0.437 34 I N -7.006 113.407 120.570 -0.262 0.000 2.423 34 I HA -0.332 3.713 4.170 -0.209 0.000 0.254 34 I C -0.003 175.912 176.117 -0.335 0.000 1.151 34 I CA 2.742 63.842 61.300 -0.335 0.000 1.421 34 I CB -0.183 37.522 38.000 -0.493 0.000 1.079 34 I HN -0.206 7.820 8.210 -0.307 0.000 0.431 35 H N 0.420 119.417 119.070 -0.120 0.000 2.660 35 H HA 0.180 4.709 4.556 -0.046 0.000 0.310 35 H C -0.354 174.958 175.328 -0.027 0.000 1.080 35 H CA -0.669 55.344 56.048 -0.058 0.000 1.145 35 H CB -0.793 28.948 29.762 -0.035 0.000 1.432 35 H HN -0.179 7.768 8.280 -0.256 0.179 0.542 36 T N -5.180 109.394 114.554 0.035 0.000 3.041 36 T HA 0.201 4.575 4.350 0.041 0.000 0.321 36 T C -0.778 173.922 174.700 0.000 0.000 1.184 36 T CA -1.270 60.846 62.100 0.026 0.000 1.050 36 T CB 2.360 71.242 68.868 0.024 0.000 1.159 36 T HN -0.512 7.600 8.240 -0.024 0.114 0.469 37 G N 4.442 113.245 108.800 0.005 0.000 3.031 37 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.198 37 G HA3 -0.134 3.820 3.960 -0.011 0.000 0.198 37 G C -0.894 174.006 174.900 0.001 0.000 1.242 37 G CA -0.179 44.919 45.100 -0.003 0.000 0.878 37 G HN 0.186 8.484 8.290 0.013 0.000 0.493 38 E N 2.391 122.593 120.200 0.003 0.000 2.267 38 E HA 0.070 4.423 4.350 0.004 0.000 0.258 38 E C -0.991 175.618 176.600 0.014 0.000 1.074 38 E CA -1.013 55.391 56.400 0.006 0.000 0.915 38 E CB 0.902 30.604 29.700 0.003 0.000 1.186 38 E HN -0.207 8.154 8.360 0.002 0.000 0.439 39 N N 0.757 119.465 118.700 0.013 0.000 2.353 39 N HA -0.059 4.690 4.740 0.015 0.000 0.248 39 N C -1.367 174.158 175.510 0.024 0.000 1.240 39 N CA -0.627 52.432 53.050 0.016 0.000 0.862 39 N CB 0.317 38.812 38.487 0.013 0.000 1.086 39 N HN 0.150 8.536 8.380 0.010 0.000 0.453 40 P HA -0.048 4.397 4.420 0.042 0.000 0.268 40 P C -1.358 175.959 177.300 0.029 0.000 1.282 40 P CA -0.362 62.756 63.100 0.031 0.000 0.880 40 P CB -0.843 30.870 31.700 0.023 0.000 0.971 41 S N 4.712 120.435 115.700 0.039 0.000 2.562 41 S HA -0.174 4.313 4.470 0.028 0.000 0.281 41 S C 0.631 175.249 174.600 0.030 0.000 1.333 41 S CA 1.178 59.399 58.200 0.036 0.000 1.052 41 S CB 0.787 64.016 63.200 0.047 0.000 0.884 41 S HN -0.174 8.167 8.310 0.052 0.000 0.506 42 G N 4.984 113.797 108.800 0.022 0.000 2.728 42 G HA2 -0.162 3.808 3.960 0.015 0.000 0.686 42 G HA3 -0.162 3.809 3.960 0.017 0.000 0.686 42 G C -1.102 173.805 174.900 0.012 0.000 1.337 42 G CA -0.737 44.373 45.100 0.017 0.000 0.861 42 G HN -0.094 8.209 8.290 0.021 0.000 0.597 43 P HA -0.104 4.320 4.420 0.007 0.000 0.234 43 P C 0.247 177.549 177.300 0.004 0.000 1.167 43 P CA 0.608 63.711 63.100 0.006 0.000 0.763 43 P CB 0.369 32.072 31.700 0.005 0.000 0.835 44 S N 0.833 116.534 115.700 0.002 0.000 3.122 44 S HA 0.032 4.501 4.470 -0.002 0.000 0.249 44 S C -1.374 173.223 174.600 -0.004 0.000 1.334 44 S CA 0.213 58.412 58.200 -0.002 0.000 1.251 44 S CB -0.537 62.659 63.200 -0.006 0.000 1.034 44 S HN 0.012 8.252 8.310 0.004 0.072 0.478 45 S N 0.608 116.309 115.700 0.001 0.000 2.572 45 S HA 0.211 4.681 4.470 -0.001 0.000 0.274 45 S C -0.985 173.618 174.600 0.005 0.000 1.150 45 S CA -0.280 57.921 58.200 0.003 0.000 0.944 45 S CB 3.107 66.311 63.200 0.007 0.000 1.071 45 S HN -0.584 7.618 8.310 0.003 0.110 0.479 46 G N 0.000 108.804 108.800 0.006 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 46 G CA 0.000 45.104 45.100 0.007 0.000 0.502 46 G HN 0.000 8.293 8.290 0.005 0.000 0.925