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 1c2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSXIDTIPKS RcTAFQcKHS AKYRLSFcRK TcGT 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 R HA 0.000 4.402 4.340 0.104 0.000 0.208 1 R C 0.000 176.334 176.300 0.056 0.000 0.893 1 R CA 0.000 56.144 56.100 0.073 0.000 0.921 1 R CB 0.000 30.333 30.300 0.056 0.000 0.687 5 D N 0.349 120.606 120.400 -0.240 0.000 4.389 5 D HA 0.001 4.555 4.640 -0.144 0.000 0.260 5 D C -0.349 175.847 176.300 -0.173 0.000 1.677 5 D CA -0.220 53.649 54.000 -0.218 0.000 1.046 5 D CB 0.736 41.331 40.800 -0.341 0.000 1.482 5 D HN -0.386 7.809 8.370 -0.291 0.000 0.644 6 T N 0.570 115.021 114.554 -0.173 0.000 2.858 6 T HA -0.266 4.043 4.350 -0.068 0.000 0.263 6 T C 0.251 174.909 174.700 -0.069 0.000 1.072 6 T CA 2.239 64.284 62.100 -0.093 0.000 1.141 6 T CB -0.038 68.793 68.868 -0.062 0.000 0.821 6 T HN 0.128 8.233 8.240 -0.224 0.000 0.517 7 I N -4.578 115.936 120.570 -0.094 0.000 3.161 7 I HA 0.110 4.254 4.170 -0.044 0.000 0.284 7 I C -1.847 174.236 176.117 -0.057 0.000 1.252 7 I CA -2.672 58.586 61.300 -0.069 0.000 1.374 7 I CB -1.016 36.924 38.000 -0.100 0.000 1.359 7 I HN -0.820 7.226 8.210 -0.147 0.075 0.606 8 P HA -0.247 4.154 4.420 -0.031 0.000 0.165 8 P C -1.056 176.221 177.300 -0.038 0.000 1.190 8 P CA 0.456 63.534 63.100 -0.037 0.000 1.111 8 P CB -2.184 29.496 31.700 -0.033 0.000 1.648 9 K N 1.534 121.911 120.400 -0.039 0.000 3.609 9 K HA -0.372 3.923 4.320 -0.043 0.000 0.225 9 K C -0.755 175.829 176.600 -0.027 0.000 0.828 9 K CA 1.591 57.857 56.287 -0.036 0.000 1.127 9 K CB -1.372 31.110 32.500 -0.029 0.000 1.599 9 K HN 0.178 8.357 8.250 -0.040 0.047 0.352 10 S N 0.069 115.751 115.700 -0.030 0.000 3.962 10 S HA 0.213 4.674 4.470 -0.016 0.000 0.175 10 S C -0.627 173.961 174.600 -0.019 0.000 1.091 10 S CA -0.259 57.928 58.200 -0.021 0.000 1.174 10 S CB 1.164 64.352 63.200 -0.020 0.000 1.845 10 S HN -0.556 7.706 8.310 -0.039 0.025 0.835 11 R N -0.797 119.690 120.500 -0.022 0.000 2.616 11 R HA 0.389 4.610 4.340 -0.010 0.113 0.427 11 R C -0.980 175.300 176.300 -0.034 0.000 1.030 11 R CA -1.067 55.023 56.100 -0.017 0.000 1.133 11 R CB 0.037 30.334 30.300 -0.005 0.000 1.444 11 R HN 0.024 8.279 8.270 -0.025 0.000 0.578 12 c N 0.183 118.748 118.600 -0.059 0.000 2.341 12 c HA 0.466 4.988 4.570 -0.080 0.000 0.338 12 c C -1.628 172.366 174.090 -0.160 0.000 1.257 12 c CA -1.613 54.662 56.329 -0.090 0.000 1.883 12 c CB 1.402 43.865 42.510 -0.078 0.000 2.334 12 c HN -0.264 7.932 8.230 -0.056 0.000 0.524 13 T N -0.682 113.730 114.554 -0.236 0.000 2.889 13 T HA 0.156 4.209 4.350 -0.495 0.000 0.315 13 T C 0.087 174.453 174.700 -0.557 0.000 1.291 13 T CA -0.971 60.824 62.100 -0.509 0.000 1.028 13 T CB 2.954 71.465 68.868 -0.595 0.000 1.235 13 T HN -0.203 7.921 8.240 -0.194 0.000 0.491 14 A N 4.142 126.547 122.820 -0.691 0.000 2.172 14 A HA -0.044 4.154 4.320 -0.275 -0.044 0.216 14 A C 0.162 177.538 177.584 -0.346 0.000 1.154 14 A CA 1.972 53.787 52.037 -0.369 0.000 0.701 14 A CB -0.378 18.542 19.000 -0.133 0.000 0.789 14 A HN 0.517 8.158 8.150 -0.848 0.000 0.465 15 F N -3.756 116.097 119.950 -0.161 0.000 2.811 15 F HA -0.010 4.406 4.527 -0.184 0.000 0.301 15 F C 0.277 175.777 175.800 -0.500 0.000 1.151 15 F CA -0.908 56.961 58.000 -0.220 0.000 1.412 15 F CB -1.574 37.415 39.000 -0.017 0.000 1.113 15 F HN -0.104 7.350 8.300 -1.306 0.062 0.579 16 Q N -3.030 116.490 119.800 -0.467 0.000 2.024 16 Q HA 0.199 4.430 4.340 -0.183 0.000 0.155 16 Q C 1.686 177.565 176.000 -0.203 0.000 0.584 16 Q CA 0.187 55.827 55.803 -0.271 0.000 0.855 16 Q CB 0.360 29.079 28.738 -0.031 0.000 1.073 16 Q HN -0.087 7.698 8.270 -0.435 0.224 0.313 17 c N 2.384 120.883 118.600 -0.169 0.000 2.383 17 c HA -0.315 4.214 4.570 -0.069 0.000 0.271 17 c C 0.081 174.120 174.090 -0.085 0.000 1.138 17 c CA 2.895 59.158 56.329 -0.110 0.000 1.836 17 c CB -0.559 41.876 42.510 -0.126 0.000 2.155 17 c HN 0.236 8.353 8.230 -0.189 0.000 0.460 18 K N -4.024 116.298 120.400 -0.130 0.000 2.911 18 K HA 0.109 4.434 4.320 0.008 0.000 0.239 18 K C -0.818 175.750 176.600 -0.053 0.000 1.371 18 K CA -0.788 55.460 56.287 -0.064 0.000 0.872 18 K CB -1.009 31.443 32.500 -0.080 0.000 1.322 18 K HN -0.709 7.380 8.250 -0.217 0.030 0.527 19 H N 1.516 120.601 119.070 0.024 0.000 2.486 19 H HA -0.334 4.521 4.556 0.106 -0.236 0.278 19 H C 1.416 176.796 175.328 0.085 0.000 1.080 19 H CA 3.592 59.684 56.048 0.074 0.000 1.188 19 H CB -0.236 29.577 29.762 0.084 0.000 1.512 19 H HN -0.269 8.019 8.280 0.014 0.000 0.686 20 S N 0.887 116.736 115.700 0.249 0.000 3.900 20 S HA -0.108 4.648 4.470 0.477 0.000 0.248 20 S C -1.339 173.278 174.600 0.028 0.000 1.310 20 S CA 0.638 59.005 58.200 0.278 0.000 0.915 20 S CB -0.899 62.446 63.200 0.242 0.000 1.588 20 S HN 0.013 8.484 8.310 0.268 0.000 0.472 21 A N 1.817 124.438 122.820 -0.331 0.000 2.400 21 A HA 0.071 3.714 4.320 -1.128 0.000 0.202 21 A C 0.576 177.709 177.584 -0.753 0.000 2.711 21 A CA 1.122 52.726 52.037 -0.722 0.000 1.407 21 A CB 0.909 19.727 19.000 -0.305 0.000 0.690 21 A HN 0.546 8.567 8.150 -0.139 0.046 0.481 22 K N 1.129 121.257 120.400 -0.453 0.000 2.286 22 K HA -0.365 3.766 4.320 -0.315 0.000 0.203 22 K C 0.322 176.704 176.600 -0.363 0.000 1.045 22 K CA 3.085 59.175 56.287 -0.328 0.000 0.935 22 K CB -0.310 32.097 32.500 -0.154 0.000 0.737 22 K HN -0.316 7.786 8.250 -0.248 0.000 0.460 23 Y N -9.925 110.290 120.300 -0.141 0.000 2.468 23 Y HA 0.175 4.621 4.550 -0.174 0.000 0.268 23 Y C 0.255 176.101 175.900 -0.090 0.000 1.177 23 Y CA -1.277 56.748 58.100 -0.127 0.000 1.265 23 Y CB -0.963 37.449 38.460 -0.081 0.000 1.103 23 Y HN -0.501 6.995 8.280 -1.205 0.061 0.522 24 R N -0.866 119.339 120.500 -0.492 0.000 2.140 24 R HA 0.009 4.269 4.340 -0.134 0.000 0.200 24 R C 0.979 177.161 176.300 -0.196 0.000 1.069 24 R CA 1.590 57.516 56.100 -0.291 0.000 1.088 24 R CB 1.655 31.719 30.300 -0.392 0.000 1.012 24 R HN 0.293 7.903 8.270 -0.722 0.227 0.500 25 L N -1.744 119.343 121.223 -0.228 0.000 2.228 25 L HA 0.087 4.364 4.340 -0.105 0.000 0.196 25 L C 1.138 177.926 176.870 -0.138 0.000 1.162 25 L CA 1.554 56.309 54.840 -0.141 0.000 0.801 25 L CB -0.392 41.593 42.059 -0.123 0.000 0.983 25 L HN 0.042 8.085 8.230 -0.311 0.000 0.471 26 S N -5.132 110.453 115.700 -0.191 0.000 2.338 26 S HA -0.071 4.244 4.470 -0.334 -0.046 0.144 26 S C -0.696 173.532 174.600 -0.621 0.000 0.669 26 S CA 1.334 59.367 58.200 -0.279 0.000 1.465 26 S CB 0.947 64.131 63.200 -0.028 0.000 0.950 26 S HN 0.182 8.369 8.310 -0.204 0.000 0.294 27 F N -3.197 116.691 119.950 -0.103 0.000 1.746 27 F HA 0.105 4.544 4.527 -0.146 0.000 0.248 27 F C -2.207 173.471 175.800 -0.204 0.000 1.206 27 F CA 1.491 59.400 58.000 -0.153 0.000 1.313 27 F CB 1.112 40.024 39.000 -0.148 0.000 1.848 27 F HN -0.621 7.660 8.300 -0.032 0.000 0.333 28 c N -1.815 116.819 118.600 0.057 0.000 2.470 28 c HA 0.232 4.747 4.570 -0.091 0.000 0.341 28 c C -1.024 173.038 174.090 -0.046 0.000 1.190 28 c CA -0.721 55.581 56.329 -0.045 0.000 1.904 28 c CB 1.489 43.966 42.510 -0.055 0.000 2.354 28 c HN -0.097 8.216 8.230 0.138 0.000 0.509 29 R N 1.143 121.608 120.500 -0.059 0.000 5.659 29 R HA -0.107 4.209 4.340 -0.041 0.000 0.059 29 R C -0.440 175.833 176.300 -0.045 0.000 0.730 29 R CA 1.457 57.527 56.100 -0.051 0.000 1.321 29 R CB 0.181 30.443 30.300 -0.063 0.000 1.084 29 R HN 0.183 8.411 8.270 -0.069 0.000 0.407 30 K N 0.485 120.857 120.400 -0.047 0.000 2.127 30 K HA -0.261 4.042 4.320 -0.029 0.000 0.212 30 K C 0.804 177.387 176.600 -0.028 0.000 1.050 30 K CA 2.564 58.831 56.287 -0.034 0.000 0.929 30 K CB -0.834 31.648 32.500 -0.030 0.000 0.715 30 K HN 0.361 8.577 8.250 -0.056 0.000 0.457 31 T N -2.219 112.314 114.554 -0.035 0.000 3.054 31 T HA 0.163 4.500 4.350 -0.022 0.000 0.255 31 T C -0.272 174.406 174.700 -0.036 0.000 1.035 31 T CA 0.234 62.315 62.100 -0.031 0.000 0.941 31 T CB 1.002 69.851 68.868 -0.033 0.000 1.026 31 T HN -0.411 7.782 8.240 -0.045 0.020 0.533 32 c N -1.640 116.936 118.600 -0.040 0.000 3.230 32 c HA 0.241 4.787 4.570 -0.040 0.000 0.300 32 c C 0.493 174.565 174.090 -0.031 0.000 1.292 32 c CA -1.191 55.114 56.329 -0.040 0.000 1.707 32 c CB 1.875 44.355 42.510 -0.050 0.000 2.181 32 c HN -0.232 7.740 8.230 -0.041 0.233 0.655 33 G N 0.459 109.243 108.800 -0.027 0.000 2.352 33 G HA2 -0.430 3.517 3.960 -0.021 0.000 0.295 33 G HA3 -0.430 3.518 3.960 -0.019 0.000 0.295 33 G C -0.414 174.473 174.900 -0.021 0.000 0.991 33 G CA 1.561 46.648 45.100 -0.022 0.000 0.796 33 G HN 0.331 8.604 8.290 -0.029 0.000 0.511 34 T N 0.000 114.540 114.554 -0.023 0.000 3.816 34 T HA 0.000 4.340 4.350 -0.016 0.000 0.228 34 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 34 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 34 T HN 0.000 8.143 8.240 -0.027 0.080 0.658