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 2ebq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVIG TWDCDTCLVQ NKPEAIKCVA CETPKPGTCV KRALTLT 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.838 116.539 115.700 0.002 0.000 2.664 2 S HA 0.251 4.723 4.470 0.003 0.000 0.304 2 S C 0.183 174.784 174.600 0.002 0.000 1.099 2 S CA -0.589 57.612 58.200 0.002 0.000 1.003 2 S CB 1.174 64.375 63.200 0.002 0.000 1.092 2 S HN -0.210 8.101 8.310 0.002 0.000 0.525 3 S N 1.753 117.454 115.700 0.003 0.000 3.812 3 S HA -0.131 4.341 4.470 0.003 0.000 0.341 3 S C -0.639 173.963 174.600 0.004 0.000 1.057 3 S CA 0.473 58.675 58.200 0.003 0.000 1.015 3 S CB -0.407 62.794 63.200 0.002 0.000 0.893 3 S HN 0.416 8.728 8.310 0.003 0.000 0.476 4 G N -0.463 108.340 108.800 0.005 0.000 3.436 4 G HA2 -0.273 3.691 3.960 0.007 0.000 0.685 4 G HA3 -0.273 3.691 3.960 0.006 0.000 0.685 4 G C -1.573 173.331 174.900 0.006 0.000 1.039 4 G CA -0.133 44.971 45.100 0.006 0.000 0.879 4 G HN 0.080 8.373 8.290 0.005 0.000 0.478 5 S N 0.711 116.416 115.700 0.008 0.000 2.608 5 S HA 0.143 4.617 4.470 0.006 0.000 0.291 5 S C 0.242 174.849 174.600 0.011 0.000 1.146 5 S CA -0.767 57.438 58.200 0.008 0.000 1.043 5 S CB 1.778 64.983 63.200 0.008 0.000 1.037 5 S HN -0.286 8.029 8.310 0.008 0.000 0.520 6 S N 1.146 116.853 115.700 0.011 0.000 2.513 6 S HA 0.061 4.541 4.470 0.017 0.000 0.276 6 S C 0.577 175.190 174.600 0.021 0.000 1.254 6 S CA -0.341 57.868 58.200 0.015 0.000 1.053 6 S CB 0.858 64.063 63.200 0.008 0.000 0.958 6 S HN -0.088 8.226 8.310 0.008 0.000 0.491 7 G N 4.154 112.973 108.800 0.031 0.000 2.147 7 G HA2 -0.079 3.901 3.960 0.032 0.000 0.269 7 G HA3 -0.079 3.912 3.960 0.051 0.000 0.269 7 G C 0.690 175.612 174.900 0.036 0.000 0.912 7 G CA 0.092 45.215 45.100 0.038 0.000 1.057 7 G HN 0.302 8.612 8.290 0.034 0.000 0.364 8 V N -0.798 119.132 119.914 0.028 0.000 3.602 8 V HA 0.011 4.144 4.120 0.023 0.000 0.289 8 V C -0.646 175.466 176.094 0.030 0.000 1.265 8 V CA -0.000 62.315 62.300 0.024 0.000 1.202 8 V CB -0.710 31.123 31.823 0.017 0.000 1.012 8 V HN 0.047 8.252 8.190 0.025 0.000 0.431 9 I N -1.910 118.684 120.570 0.040 0.000 3.223 9 I HA 0.229 4.419 4.170 0.034 0.000 0.317 9 I C 0.771 176.925 176.117 0.061 0.000 1.050 9 I CA -2.020 59.306 61.300 0.044 0.000 1.069 9 I CB -0.086 37.940 38.000 0.043 0.000 1.406 9 I HN -0.688 7.423 8.210 0.044 0.125 0.596 10 G N -1.206 107.631 108.800 0.062 0.000 2.607 10 G HA2 0.047 4.055 3.960 0.080 0.000 0.215 10 G HA3 0.047 4.047 3.960 0.066 0.000 0.215 10 G C -0.844 174.139 174.900 0.138 0.000 1.275 10 G CA 0.283 45.433 45.100 0.082 0.000 0.842 10 G HN 0.175 8.493 8.290 0.048 0.000 0.555 11 T N 0.600 115.215 114.554 0.103 0.000 2.937 11 T HA -0.245 4.288 4.350 0.147 -0.095 0.316 11 T C -0.288 174.507 174.700 0.158 0.000 1.079 11 T CA 0.371 62.526 62.100 0.091 0.000 1.131 11 T CB 0.628 69.477 68.868 -0.032 0.000 1.000 11 T HN -0.443 7.835 8.240 0.062 0.000 0.549 12 W N 2.245 123.545 121.300 -0.000 0.000 2.632 12 W HA 0.316 4.976 4.660 -0.000 0.000 0.328 12 W C -1.656 174.863 176.519 -0.000 0.000 1.044 12 W CA -2.534 54.811 57.345 -0.000 0.000 1.225 12 W CB 1.059 30.519 29.460 -0.000 0.000 1.396 12 W HN -0.079 7.954 8.180 -0.245 0.000 0.499 13 D N 2.196 122.657 120.400 0.103 0.000 2.316 13 D HA -0.043 4.511 4.640 -0.144 0.000 0.245 13 D C -0.409 175.935 176.300 0.074 0.000 1.171 13 D CA -1.097 52.897 54.000 -0.010 0.000 0.856 13 D CB -0.089 40.720 40.800 0.016 0.000 1.090 13 D HN -0.097 8.380 8.370 0.179 0.000 0.476 14 C N 4.308 123.576 119.300 -0.054 0.000 2.820 14 C HA -0.099 4.530 4.460 0.281 0.000 0.359 14 C C 0.244 175.285 174.990 0.085 0.000 1.357 14 C CA 0.750 59.809 59.018 0.067 0.000 2.197 14 C CB 0.683 28.395 27.740 -0.048 0.000 2.569 14 C HN 0.145 8.247 8.230 -0.212 0.000 0.753 15 D N 0.375 120.837 120.400 0.103 0.000 2.531 15 D HA 0.127 4.801 4.640 0.055 0.000 0.263 15 D C 0.237 176.564 176.300 0.045 0.000 1.057 15 D CA 1.709 55.750 54.000 0.069 0.000 0.909 15 D CB 0.686 41.531 40.800 0.076 0.000 1.236 15 D HN 0.444 8.896 8.370 0.137 0.000 0.494 16 T N 2.268 116.852 114.554 0.050 0.000 2.643 16 T HA -0.104 4.263 4.350 0.029 0.000 0.256 16 T C 1.286 175.996 174.700 0.017 0.000 1.061 16 T CA 2.769 64.889 62.100 0.033 0.000 1.163 16 T CB 0.348 69.239 68.868 0.039 0.000 0.865 16 T HN 0.262 8.546 8.240 0.072 0.000 0.407 17 C N -2.226 117.080 119.300 0.010 0.000 2.533 17 C HA 0.156 4.613 4.460 -0.005 0.000 0.272 17 C C -0.165 174.811 174.990 -0.022 0.000 1.371 17 C CA -1.175 57.838 59.018 -0.008 0.000 1.758 17 C CB 1.088 28.818 27.740 -0.017 0.000 1.972 17 C HN 0.029 8.271 8.230 0.019 0.000 0.522 18 L N -2.014 119.196 121.223 -0.023 0.000 3.608 18 L HA -0.368 4.062 4.340 -0.027 -0.106 0.422 18 L C -1.141 175.685 176.870 -0.073 0.000 1.260 18 L CA 0.157 54.976 54.840 -0.035 0.000 0.889 18 L CB -2.353 39.694 42.059 -0.019 0.000 1.821 18 L HN -0.437 7.756 8.230 -0.008 0.032 0.884 19 V N -1.879 117.964 119.914 -0.118 0.000 2.834 19 V HA 0.151 4.201 4.120 -0.117 0.000 0.313 19 V C -1.060 174.881 176.094 -0.255 0.000 1.060 19 V CA -1.704 60.502 62.300 -0.155 0.000 0.989 19 V CB 3.980 35.717 31.823 -0.144 0.000 1.041 19 V HN -0.831 7.287 8.190 -0.120 0.000 0.459 20 Q N 5.508 125.172 119.800 -0.226 0.000 2.337 20 Q HA 0.012 4.155 4.340 -0.329 0.000 0.255 20 Q C -1.254 174.530 176.000 -0.359 0.000 0.997 20 Q CA 0.386 56.023 55.803 -0.277 0.000 0.925 20 Q CB 0.233 28.872 28.738 -0.165 0.000 1.212 20 Q HN 0.392 8.563 8.270 -0.165 0.000 0.436 21 N N 6.719 125.042 118.700 -0.627 0.000 2.335 21 N HA 0.282 4.822 4.740 -0.334 0.000 0.304 21 N C -1.183 174.080 175.510 -0.412 0.000 1.135 21 N CA -0.864 51.828 53.050 -0.596 0.000 0.817 21 N CB 3.179 41.106 38.487 -0.933 0.000 1.294 21 N HN -0.232 7.648 8.380 -0.833 0.000 0.497 22 K N 0.926 121.270 120.400 -0.093 0.000 2.319 22 K HA 0.115 4.453 4.320 0.031 0.000 0.265 22 K C -0.356 176.429 176.600 0.308 0.000 1.000 22 K CA -1.293 55.035 56.287 0.068 0.000 0.943 22 K CB -0.332 32.206 32.500 0.064 0.000 0.950 22 K HN 0.455 8.662 8.250 -0.071 0.000 0.485 23 P HA -0.099 4.596 4.420 0.458 0.000 0.234 23 P C -0.771 176.633 177.300 0.174 0.000 1.167 23 P CA 1.804 65.082 63.100 0.297 0.000 0.763 23 P CB 0.305 32.109 31.700 0.173 0.000 0.835 24 E N -2.486 117.810 120.200 0.160 0.000 2.140 24 E HA -0.076 4.314 4.350 0.067 0.000 0.191 24 E C -0.273 176.395 176.600 0.112 0.000 0.973 24 E CA 0.048 56.507 56.400 0.099 0.000 0.829 24 E CB 0.068 29.812 29.700 0.073 0.000 0.781 24 E HN -0.077 8.300 8.360 0.170 0.085 0.466 25 A N 1.420 124.351 122.820 0.184 0.000 2.484 25 A HA -0.038 4.356 4.320 0.123 0.000 0.268 25 A C 0.943 178.640 177.584 0.190 0.000 1.114 25 A CA 0.177 52.331 52.037 0.194 0.000 0.780 25 A CB 0.107 19.248 19.000 0.236 0.000 1.061 25 A HN -0.550 7.731 8.150 0.218 0.000 0.505 26 I N -0.377 120.241 120.570 0.080 0.000 2.361 26 I HA -0.294 3.827 4.170 -0.083 0.000 0.251 26 I C -0.767 175.349 176.117 -0.003 0.000 1.133 26 I CA 1.658 62.952 61.300 -0.010 0.000 1.413 26 I CB -0.322 37.668 38.000 -0.016 0.000 1.073 26 I HN 0.271 8.523 8.210 0.070 0.000 0.424 27 K N -4.253 116.224 120.400 0.128 0.000 2.378 27 K HA 0.357 4.848 4.320 0.153 -0.079 0.244 27 K C -0.918 175.904 176.600 0.371 0.000 1.039 27 K CA -1.941 54.463 56.287 0.195 0.000 0.863 27 K CB 2.553 35.118 32.500 0.108 0.000 1.326 27 K HN -0.815 7.497 8.250 0.138 0.021 0.460 28 C N -0.565 118.953 119.300 0.362 0.000 2.633 28 C HA 0.014 4.583 4.460 0.181 0.000 0.345 28 C C 0.898 175.945 174.990 0.094 0.000 1.384 28 C CA 0.955 60.103 59.018 0.217 0.000 2.418 28 C CB 1.269 29.099 27.740 0.150 0.000 2.425 28 C HN 0.069 8.485 8.230 0.310 0.000 0.705 29 V N 2.643 122.566 119.914 0.016 0.000 3.151 29 V HA 0.099 4.236 4.120 0.027 0.000 0.241 29 V C 0.146 176.239 176.094 -0.003 0.000 1.173 29 V CA 2.064 64.368 62.300 0.007 0.000 1.154 29 V CB 1.051 32.865 31.823 -0.015 0.000 0.898 29 V HN 0.403 8.718 8.190 -0.037 -0.147 0.473 30 A N 1.152 123.960 122.820 -0.020 0.000 1.835 30 A HA -0.172 4.140 4.320 -0.015 0.000 0.213 30 A C 0.692 178.276 177.584 -0.000 0.000 1.210 30 A CA 2.271 54.298 52.037 -0.017 0.000 0.605 30 A CB -0.099 18.881 19.000 -0.034 0.000 0.860 30 A HN 0.317 8.443 8.150 -0.040 0.000 0.447 31 C N -5.577 113.727 119.300 0.008 0.000 2.563 31 C HA 0.125 4.594 4.460 0.015 0.000 0.268 31 C C -0.305 174.706 174.990 0.036 0.000 1.365 31 C CA -1.051 57.980 59.018 0.022 0.000 1.754 31 C CB 0.717 28.473 27.740 0.027 0.000 1.932 31 C HN -0.049 8.182 8.230 0.001 0.000 0.536 32 E N -2.042 118.187 120.200 0.049 0.000 2.416 32 E HA -0.441 4.109 4.350 0.076 -0.154 0.249 32 E C -1.191 175.454 176.600 0.074 0.000 1.124 32 E CA 0.487 56.924 56.400 0.062 0.000 0.732 32 E CB -2.218 27.506 29.700 0.041 0.000 1.286 32 E HN 0.032 8.383 8.360 0.044 0.035 0.394 33 T N 1.027 115.643 114.554 0.103 0.000 2.882 33 T HA 0.224 4.615 4.350 0.067 0.000 0.287 33 T C -1.872 172.897 174.700 0.116 0.000 0.992 33 T CA -2.085 60.074 62.100 0.099 0.000 1.076 33 T CB 1.843 70.773 68.868 0.104 0.000 0.961 33 T HN -0.651 7.661 8.240 0.119 0.000 0.490 34 P HA -0.018 4.408 4.420 0.009 0.000 0.271 34 P C -0.929 176.345 177.300 -0.042 0.000 1.226 34 P CA -0.473 62.632 63.100 0.008 0.000 0.765 34 P CB 0.512 32.208 31.700 -0.006 0.000 0.835 35 K N 5.977 126.277 120.400 -0.165 0.000 2.524 35 K HA -0.100 4.010 4.320 -0.350 0.000 0.279 35 K C -0.732 175.740 176.600 -0.213 0.000 0.993 35 K CA -0.471 55.599 56.287 -0.362 0.000 1.030 35 K CB -0.002 32.064 32.500 -0.723 0.000 0.891 35 K HN -0.236 7.918 8.250 -0.160 0.000 0.488 36 P HA -0.022 4.356 4.420 -0.070 0.000 0.275 36 P C -0.209 177.023 177.300 -0.114 0.000 1.270 36 P CA -0.281 62.760 63.100 -0.098 0.000 0.791 36 P CB 0.452 32.119 31.700 -0.055 0.000 1.089 37 G N -0.503 108.252 108.800 -0.074 0.000 2.694 37 G HA2 -0.191 3.739 3.960 -0.051 0.000 0.247 37 G HA3 -0.191 3.722 3.960 -0.080 0.000 0.247 37 G C 0.304 175.161 174.900 -0.070 0.000 0.989 37 G CA -0.546 44.512 45.100 -0.069 0.000 1.252 37 G HN -0.071 8.186 8.290 -0.055 0.000 0.483 38 T N 1.915 116.438 114.554 -0.052 0.000 2.746 38 T HA -0.170 4.149 4.350 -0.052 0.000 0.267 38 T C 0.684 175.357 174.700 -0.045 0.000 1.039 38 T CA 1.226 63.299 62.100 -0.046 0.000 1.142 38 T CB 0.467 69.316 68.868 -0.033 0.000 0.866 38 T HN 0.056 8.270 8.240 -0.043 0.000 0.444 39 C N 1.455 120.731 119.300 -0.039 0.000 2.466 39 C HA 0.147 4.587 4.460 -0.033 0.000 0.379 39 C C -0.396 174.569 174.990 -0.042 0.000 1.251 39 C CA -1.359 57.638 59.018 -0.035 0.000 2.263 39 C CB 1.671 29.395 27.740 -0.027 0.000 2.511 39 C HN -0.430 7.778 8.230 -0.037 0.000 0.573 40 V N 0.307 120.198 119.914 -0.038 0.000 2.383 40 V HA 0.312 4.402 4.120 -0.051 0.000 0.275 40 V C 0.705 176.780 176.094 -0.031 0.000 1.036 40 V CA -1.097 61.179 62.300 -0.040 0.000 0.889 40 V CB 1.455 33.255 31.823 -0.038 0.000 0.985 40 V HN -0.061 8.109 8.190 -0.033 0.000 0.459 41 K N 8.331 128.712 120.400 -0.031 0.000 2.074 41 K HA -0.395 3.913 4.320 -0.020 0.000 0.209 41 K C 1.442 178.031 176.600 -0.018 0.000 1.048 41 K CA 2.562 58.836 56.287 -0.023 0.000 0.926 41 K CB -0.726 31.761 32.500 -0.021 0.000 0.713 41 K HN 0.622 8.848 8.250 -0.039 0.000 0.444 42 R N -1.874 118.614 120.500 -0.019 0.000 2.208 42 R HA -0.423 3.910 4.340 -0.012 0.000 0.262 42 R C 1.536 177.829 176.300 -0.013 0.000 1.166 42 R CA 2.375 58.467 56.100 -0.015 0.000 0.987 42 R CB -0.663 29.628 30.300 -0.016 0.000 0.887 42 R HN 0.026 8.277 8.270 -0.024 0.005 0.459 43 A N -2.534 120.277 122.820 -0.015 0.000 1.909 43 A HA -0.254 4.058 4.320 -0.012 0.000 0.221 43 A C 0.903 178.481 177.584 -0.010 0.000 1.223 43 A CA 2.123 54.152 52.037 -0.012 0.000 0.658 43 A CB -0.102 18.889 19.000 -0.014 0.000 0.831 43 A HN -0.444 7.559 8.150 -0.018 0.136 0.462 44 L N -5.808 115.409 121.223 -0.009 0.000 2.461 44 L HA 0.001 4.337 4.340 -0.007 0.000 0.259 44 L C -0.414 176.452 176.870 -0.006 0.000 1.248 44 L CA 0.342 55.178 54.840 -0.007 0.000 0.823 44 L CB -0.324 41.730 42.059 -0.007 0.000 1.111 44 L HN -0.448 7.778 8.230 -0.011 -0.003 0.516 45 T N 0.657 115.208 114.554 -0.005 0.000 2.817 45 T HA 0.031 4.379 4.350 -0.004 0.000 0.293 45 T C 0.047 174.746 174.700 -0.003 0.000 0.964 45 T CA 0.035 62.133 62.100 -0.004 0.000 1.085 45 T CB 0.317 69.183 68.868 -0.003 0.000 0.921 45 T HN -0.202 8.035 8.240 -0.004 0.000 0.502 46 L N 4.858 126.079 121.223 -0.002 0.000 2.473 46 L HA 0.009 4.348 4.340 -0.002 0.000 0.265 46 L C 1.222 178.092 176.870 -0.001 0.000 1.243 46 L CA 0.850 55.689 54.840 -0.001 0.000 0.822 46 L CB 0.569 42.628 42.059 -0.001 0.000 1.101 46 L HN 0.179 8.408 8.230 -0.003 0.000 0.507 47 T N 0.000 114.554 114.554 0.000 0.000 0.000 47 T HA 0.000 4.350 4.350 0.000 0.000 0.000 47 T CA 0.000 62.100 62.100 0.001 0.000 0.000 47 T CB 0.000 68.869 68.868 0.001 0.000 0.000 47 T HN 0.000 8.240 8.240 0.000 0.000 0.000