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 2eqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTPG DRTGTSKCRK AGCVYFGTPE NKGFCTLCFI EYSGPSSG 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 -0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.326 117.022 115.700 -0.007 0.000 2.632 2 S HA 0.168 4.632 4.470 -0.009 0.000 0.267 2 S C 0.957 175.552 174.600 -0.009 0.000 1.276 2 S CA -0.484 57.711 58.200 -0.009 0.000 0.998 2 S CB 1.377 64.569 63.200 -0.012 0.000 0.953 2 S HN -0.075 8.231 8.310 -0.006 0.000 0.547 3 S N 2.063 117.756 115.700 -0.011 0.000 2.348 3 S HA 0.006 4.471 4.470 -0.008 0.000 0.219 3 S C 0.297 174.891 174.600 -0.011 0.000 1.033 3 S CA 0.783 58.977 58.200 -0.010 0.000 0.974 3 S CB 0.502 63.695 63.200 -0.010 0.000 0.868 3 S HN 0.303 8.605 8.310 -0.012 0.000 0.459 4 G N 0.833 109.625 108.800 -0.013 0.000 4.341 4 G HA2 0.138 4.091 3.960 -0.012 0.000 0.252 4 G HA3 0.138 4.090 3.960 -0.013 0.000 0.252 4 G C -2.125 172.765 174.900 -0.018 0.000 2.181 4 G CA -0.211 44.881 45.100 -0.014 0.000 0.602 4 G HN -0.093 8.188 8.290 -0.015 0.000 0.346 5 S N 1.823 117.511 115.700 -0.020 0.000 2.505 5 S HA 0.142 4.594 4.470 -0.031 0.000 0.276 5 S C 0.073 174.658 174.600 -0.025 0.000 1.274 5 S CA 0.041 58.225 58.200 -0.026 0.000 1.053 5 S CB 0.979 64.162 63.200 -0.028 0.000 0.919 5 S HN -0.267 8.033 8.310 -0.017 0.000 0.490 6 S N 6.707 122.390 115.700 -0.029 0.000 2.398 6 S HA 0.141 4.600 4.470 -0.018 0.000 0.220 6 S C 0.955 175.539 174.600 -0.027 0.000 1.046 6 S CA 1.217 59.403 58.200 -0.024 0.000 0.953 6 S CB 0.741 63.927 63.200 -0.023 0.000 0.856 6 S HN 0.508 8.798 8.310 -0.035 0.000 0.506 7 G N 1.702 110.476 108.800 -0.043 0.000 3.022 7 G HA2 0.068 4.011 3.960 -0.028 0.000 0.157 7 G HA3 0.068 3.980 3.960 -0.080 0.000 0.157 7 G C -1.023 173.844 174.900 -0.054 0.000 1.691 7 G CA -0.597 44.472 45.100 -0.052 0.000 1.079 7 G HN -0.061 8.198 8.290 -0.051 0.000 0.549 8 T N -1.038 113.459 114.554 -0.095 0.000 2.928 8 T HA 0.287 4.619 4.350 -0.030 0.000 0.284 8 T C -1.581 173.067 174.700 -0.087 0.000 1.008 8 T CA -1.783 60.273 62.100 -0.073 0.000 1.057 8 T CB 0.352 69.184 68.868 -0.061 0.000 1.018 8 T HN -0.037 8.109 8.240 -0.156 0.000 0.493 9 P HA 0.032 4.428 4.420 -0.041 0.000 0.271 9 P C -1.092 176.185 177.300 -0.038 0.000 1.218 9 P CA -0.105 62.973 63.100 -0.036 0.000 0.780 9 P CB 0.689 32.382 31.700 -0.012 0.000 0.901 10 G N 0.067 108.845 108.800 -0.037 0.000 2.350 10 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.304 10 G HA3 -0.155 3.783 3.960 -0.038 0.000 0.304 10 G C -2.560 172.320 174.900 -0.034 0.000 1.421 10 G CA -0.432 44.651 45.100 -0.028 0.000 0.934 10 G HN -0.024 8.244 8.290 -0.036 0.000 0.632 11 D N -0.173 120.214 120.400 -0.021 0.000 2.481 11 D HA 0.097 4.719 4.640 -0.030 0.000 0.246 11 D C -0.335 175.951 176.300 -0.024 0.000 1.109 11 D CA -0.608 53.378 54.000 -0.022 0.000 0.845 11 D CB 0.987 41.780 40.800 -0.012 0.000 1.160 11 D HN -0.028 8.338 8.370 -0.008 0.000 0.534 12 R N 5.574 126.053 120.500 -0.034 0.000 3.422 12 R HA -0.286 4.031 4.340 -0.039 0.000 0.267 12 R C -0.399 175.881 176.300 -0.033 0.000 1.074 12 R CA 0.533 56.612 56.100 -0.034 0.000 0.718 12 R CB -1.386 28.899 30.300 -0.026 0.000 1.157 12 R HN 0.572 8.818 8.270 -0.039 0.000 0.440 13 T N -3.963 110.560 114.554 -0.051 0.000 2.852 13 T HA -0.108 4.243 4.350 0.002 0.000 0.256 13 T C -0.718 173.956 174.700 -0.044 0.000 1.038 13 T CA 0.394 62.467 62.100 -0.045 0.000 1.141 13 T CB 1.721 70.521 68.868 -0.113 0.000 0.869 13 T HN -0.195 8.004 8.240 -0.069 0.000 0.439 14 G N -0.849 107.897 108.800 -0.090 0.000 2.381 14 G HA2 -0.134 3.797 3.960 -0.049 0.000 0.672 14 G HA3 -0.134 3.969 3.960 -0.012 -0.151 0.672 14 G C -1.379 173.460 174.900 -0.102 0.000 1.324 14 G CA -0.786 44.278 45.100 -0.060 0.000 0.975 14 G HN -0.679 7.540 8.290 -0.118 0.000 0.593 15 T N -0.535 113.995 114.554 -0.040 0.000 3.038 15 T HA 0.080 4.377 4.350 -0.089 0.000 0.244 15 T C -0.028 174.706 174.700 0.057 0.000 1.016 15 T CA 0.262 62.344 62.100 -0.031 0.000 1.098 15 T CB 0.827 69.681 68.868 -0.023 0.000 0.954 15 T HN 0.063 8.293 8.240 -0.016 0.000 0.469 16 S N 2.550 118.294 115.700 0.073 0.000 2.562 16 S HA 0.096 4.623 4.470 0.096 0.000 0.275 16 S C -0.636 174.069 174.600 0.175 0.000 1.281 16 S CA -0.433 57.825 58.200 0.096 0.000 1.045 16 S CB 0.972 64.192 63.200 0.034 0.000 0.962 16 S HN -0.344 7.991 8.310 0.042 0.000 0.503 17 K N 3.871 124.358 120.400 0.144 0.000 2.230 17 K HA -0.105 4.318 4.320 0.172 0.000 0.253 17 K C 0.027 176.635 176.600 0.013 0.000 1.008 17 K CA 0.435 56.766 56.287 0.072 0.000 0.910 17 K CB 0.779 33.239 32.500 -0.068 0.000 0.994 17 K HN 0.248 8.557 8.250 0.098 0.000 0.495 18 C N 4.863 124.155 119.300 -0.013 0.000 2.563 18 C HA -0.218 4.416 4.460 -0.008 -0.179 0.411 18 C C 1.087 176.001 174.990 -0.126 0.000 1.386 18 C CA 0.895 59.895 59.018 -0.029 0.000 1.703 18 C CB -0.660 27.095 27.740 0.025 0.000 2.596 18 C HN 0.102 8.302 8.230 -0.051 0.000 0.605 19 R N 5.707 126.047 120.500 -0.267 0.000 2.112 19 R HA -0.346 3.835 4.340 -0.265 0.000 0.242 19 R C 1.104 177.227 176.300 -0.296 0.000 1.137 19 R CA 2.184 58.050 56.100 -0.391 0.000 0.944 19 R CB -0.151 29.654 30.300 -0.825 0.000 0.857 19 R HN -0.141 7.960 8.270 -0.282 0.000 0.435 20 K N -1.315 118.922 120.400 -0.271 0.000 2.527 20 K HA -0.154 4.123 4.320 -0.071 0.000 0.278 20 K C 0.932 177.501 176.600 -0.051 0.000 0.981 20 K CA 0.276 56.515 56.287 -0.079 0.000 1.009 20 K CB 0.804 33.343 32.500 0.066 0.000 0.895 20 K HN -0.615 7.425 8.250 -0.350 0.000 0.493 21 A N 4.165 126.968 122.820 -0.027 0.000 1.874 21 A HA -0.081 4.214 4.320 -0.041 0.000 0.214 21 A C 0.932 178.508 177.584 -0.013 0.000 1.189 21 A CA 2.304 54.325 52.037 -0.026 0.000 0.615 21 A CB 0.032 19.021 19.000 -0.017 0.000 0.830 21 A HN 0.151 8.294 8.150 -0.012 0.000 0.443 22 G N -2.520 106.285 108.800 0.009 0.000 3.471 22 G HA2 -0.015 3.947 3.960 0.004 0.000 0.254 22 G HA3 -0.015 3.960 3.960 0.025 0.000 0.254 22 G C -1.189 173.730 174.900 0.031 0.000 1.199 22 G CA -0.816 44.294 45.100 0.016 0.000 1.683 22 G HN -0.053 8.248 8.290 0.018 0.000 0.625 23 C N 2.217 121.528 119.300 0.018 0.000 2.432 23 C HA 0.265 4.777 4.460 0.087 0.000 0.334 23 C C 0.123 175.106 174.990 -0.013 0.000 1.155 23 C CA -1.034 58.013 59.018 0.049 0.000 1.335 23 C CB 1.638 29.423 27.740 0.076 0.000 1.964 23 C HN -0.474 7.645 8.230 -0.008 0.107 0.444 24 V N 3.895 123.800 119.914 -0.016 0.000 2.407 24 V HA -0.071 3.926 4.120 -0.205 0.000 0.245 24 V C 0.081 175.982 176.094 -0.321 0.000 1.041 24 V CA 1.536 63.726 62.300 -0.184 0.000 1.040 24 V CB 0.104 31.795 31.823 -0.220 0.000 0.671 24 V HN 0.047 8.276 8.190 0.064 0.000 0.455 25 Y N -1.569 118.623 120.300 -0.180 0.000 2.554 25 Y HA -0.261 4.204 4.550 -0.142 0.000 0.353 25 Y C 0.355 176.096 175.900 -0.265 0.000 1.269 25 Y CA 1.674 59.684 58.100 -0.150 0.000 1.494 25 Y CB 0.096 38.563 38.460 0.011 0.000 1.365 25 Y HN -0.416 8.017 8.280 0.255 0.000 0.664 26 F N -3.007 117.051 119.950 0.179 0.000 2.408 26 F HA -0.068 4.551 4.527 0.058 -0.057 0.325 26 F C -0.078 175.771 175.800 0.083 0.000 1.082 26 F CA 0.119 58.172 58.000 0.088 0.000 1.032 26 F CB 1.713 40.744 39.000 0.052 0.000 1.259 26 F HN -0.145 8.461 8.300 0.511 0.000 0.503 27 G N -2.267 106.670 108.800 0.228 0.000 2.521 27 G HA2 0.723 4.842 3.960 0.127 0.000 0.323 27 G HA3 0.723 4.922 3.960 0.061 -0.202 0.323 27 G C -1.907 173.045 174.900 0.086 0.000 1.211 27 G CA -1.573 43.599 45.100 0.120 0.000 0.979 27 G HN -0.214 8.176 8.290 0.252 0.051 0.490 28 T N -4.937 109.635 114.554 0.030 0.000 2.903 28 T HA 0.713 5.062 4.350 -0.001 0.000 0.299 28 T C -1.637 173.040 174.700 -0.038 0.000 1.093 28 T CA -3.388 58.704 62.100 -0.013 0.000 1.002 28 T CB 1.916 70.755 68.868 -0.049 0.000 1.127 28 T HN 0.081 8.339 8.240 0.031 0.000 0.488 29 P HA -0.037 4.364 4.420 -0.031 0.000 0.221 29 P C 0.225 177.490 177.300 -0.059 0.000 1.150 29 P CA 2.059 65.135 63.100 -0.040 0.000 0.800 29 P CB 0.168 31.848 31.700 -0.033 0.000 0.787 30 E N -2.614 117.527 120.200 -0.099 0.000 2.158 30 E HA -0.208 4.088 4.350 -0.091 0.000 0.191 30 E C 0.121 176.576 176.600 -0.241 0.000 0.982 30 E CA 1.721 58.036 56.400 -0.143 0.000 0.823 30 E CB -0.384 29.217 29.700 -0.164 0.000 0.766 30 E HN 0.112 8.382 8.360 -0.098 0.031 0.468 31 N N -2.481 116.041 118.700 -0.298 0.000 2.362 31 N HA 0.053 4.309 4.740 -0.807 0.000 0.204 31 N C -1.723 173.800 175.510 0.022 0.000 1.166 31 N CA -0.482 52.337 53.050 -0.385 0.000 0.831 31 N CB -0.582 37.694 38.487 -0.351 0.000 1.008 31 N HN -0.523 7.634 8.380 -0.216 0.093 0.472 32 K N -4.639 115.768 120.400 0.011 0.000 3.117 32 K HA -0.436 3.900 4.320 0.025 0.000 0.269 32 K C 0.314 176.959 176.600 0.074 0.000 1.098 32 K CA 1.239 57.565 56.287 0.064 0.000 0.785 32 K CB -2.629 29.925 32.500 0.090 0.000 1.242 32 K HN -0.688 7.417 8.250 -0.048 0.117 0.491 33 G N -4.810 103.997 108.800 0.010 0.000 2.527 33 G HA2 -0.420 3.501 3.960 -0.066 0.000 0.218 33 G HA3 -0.420 3.438 3.960 -0.170 0.000 0.218 33 G C -0.773 174.078 174.900 -0.081 0.000 1.177 33 G CA 0.143 45.194 45.100 -0.081 0.000 0.695 33 G HN 0.357 8.635 8.290 -0.001 0.012 0.517 34 F N 2.787 122.723 119.950 -0.023 0.000 2.587 34 F HA -0.076 4.463 4.527 0.020 0.000 0.327 34 F C 0.883 176.704 175.800 0.036 0.000 1.232 34 F CA 1.032 59.044 58.000 0.019 0.000 1.353 34 F CB 0.302 39.328 39.000 0.045 0.000 1.156 34 F HN -1.021 7.364 8.300 0.275 0.080 0.599 35 C N -3.801 115.664 119.300 0.275 0.000 2.352 35 C HA 0.413 4.956 4.460 0.139 0.000 0.387 35 C C 1.424 176.523 174.990 0.181 0.000 1.294 35 C CA -2.262 56.864 59.018 0.179 0.000 2.137 35 C CB 2.488 30.327 27.740 0.164 0.000 2.146 35 C HN 0.043 8.476 8.230 0.338 0.000 0.559 36 T N 1.881 116.501 114.554 0.110 0.000 2.665 36 T HA -0.405 4.043 4.350 0.163 0.000 0.268 36 T C 2.114 176.884 174.700 0.118 0.000 1.035 36 T CA 4.747 66.917 62.100 0.116 0.000 1.151 36 T CB -0.258 68.642 68.868 0.053 0.000 0.862 36 T HN 0.481 8.779 8.240 0.096 0.000 0.438 37 L N 0.108 121.324 121.223 -0.011 0.000 1.948 37 L HA -0.362 3.943 4.340 -0.057 0.000 0.212 37 L C 1.887 178.779 176.870 0.037 0.000 1.074 37 L CA 2.882 57.688 54.840 -0.055 0.000 0.753 37 L CB -0.441 41.489 42.059 -0.214 0.000 0.888 37 L HN -0.531 7.652 8.230 -0.079 0.000 0.432 38 C N -1.378 117.978 119.300 0.093 0.000 2.367 38 C HA -0.501 4.006 4.460 0.077 0.000 0.276 38 C C 2.047 177.091 174.990 0.089 0.000 1.195 38 C CA 4.797 63.894 59.018 0.133 0.000 1.756 38 C CB -2.108 25.829 27.740 0.329 0.000 2.046 38 C HN -0.584 7.698 8.230 0.087 0.000 0.453 39 F N 0.747 120.709 119.950 0.021 0.000 2.101 39 F HA -0.489 3.976 4.527 -0.104 0.000 0.298 39 F C 1.491 177.297 175.800 0.011 0.000 1.076 39 F CA 3.318 61.312 58.000 -0.010 0.000 1.248 39 F CB -0.440 38.582 39.000 0.037 0.000 0.999 39 F HN 0.293 8.706 8.300 0.360 0.103 0.488 40 I N -2.566 117.937 120.570 -0.112 0.000 2.142 40 I HA -0.531 3.407 4.170 -0.387 0.000 0.240 40 I C 2.101 178.103 176.117 -0.192 0.000 1.078 40 I CA 4.145 65.316 61.300 -0.214 0.000 1.343 40 I CB -0.341 37.614 38.000 -0.074 0.000 1.046 40 I HN -0.611 7.552 8.210 0.087 0.100 0.405 41 E N -0.906 119.229 120.200 -0.108 0.000 2.058 41 E HA -0.342 3.947 4.350 -0.101 0.000 0.194 41 E C 1.810 178.330 176.600 -0.134 0.000 0.997 41 E CA 2.912 59.253 56.400 -0.097 0.000 0.801 41 E CB -0.425 29.247 29.700 -0.046 0.000 0.746 41 E HN -0.651 7.604 8.360 -0.063 0.067 0.450 42 Y N -0.964 119.155 120.300 -0.301 0.000 2.096 42 Y HA -0.428 3.921 4.550 -0.335 0.000 0.276 42 Y C 0.768 176.501 175.900 -0.279 0.000 1.209 42 Y CA 3.294 61.176 58.100 -0.363 0.000 1.137 42 Y CB -0.124 38.016 38.460 -0.533 0.000 0.956 42 Y HN 0.193 8.317 8.280 -0.081 0.108 0.506 43 S N -1.931 113.508 115.700 -0.434 0.000 2.357 43 S HA -0.187 3.917 4.470 -0.612 0.000 0.221 43 S C 1.173 175.586 174.600 -0.311 0.000 1.031 43 S CA 0.733 58.664 58.200 -0.449 0.000 0.982 43 S CB 1.096 64.084 63.200 -0.354 0.000 0.853 43 S HN -0.733 7.388 8.310 -0.314 0.000 0.458 44 G N 3.218 111.879 108.800 -0.232 0.000 2.491 44 G HA2 0.086 3.956 3.960 -0.151 0.000 0.242 44 G HA3 0.086 3.965 3.960 -0.135 0.000 0.242 44 G C -2.222 172.588 174.900 -0.149 0.000 1.266 44 G CA -1.375 43.627 45.100 -0.163 0.000 0.844 44 G HN -0.640 7.457 8.290 -0.232 0.054 0.571 45 P HA 0.049 4.403 4.420 -0.110 0.000 0.271 45 P C -1.304 175.953 177.300 -0.072 0.000 1.220 45 P CA -0.179 62.864 63.100 -0.096 0.000 0.768 45 P CB 0.757 32.410 31.700 -0.078 0.000 0.848 46 S N 3.313 118.976 115.700 -0.062 0.000 2.593 46 S HA 0.271 4.718 4.470 -0.038 0.000 0.297 46 S C -0.031 174.551 174.600 -0.029 0.000 1.112 46 S CA -0.463 57.713 58.200 -0.040 0.000 1.043 46 S CB 1.527 64.709 63.200 -0.030 0.000 1.054 46 S HN 0.087 8.356 8.310 -0.068 0.000 0.516 47 S N 1.747 117.435 115.700 -0.020 0.000 2.548 47 S HA 0.168 4.629 4.470 -0.015 0.000 0.276 47 S C -0.109 174.486 174.600 -0.008 0.000 1.129 47 S CA 0.231 58.422 58.200 -0.015 0.000 0.931 47 S CB 1.491 64.681 63.200 -0.017 0.000 1.068 47 S HN 0.269 8.568 8.310 -0.018 0.000 0.480 48 G N 0.000 108.797 108.800 -0.005 0.000 5.446 48 G HA2 0.000 nan 3.960 nan 0.000 0.244 48 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 48 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 48 G HN 0.000 8.287 8.290 -0.006 0.000 0.925