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 2ytg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPFKCGECGK SYNQRVHLTQ HQRVHTGEKP 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 0.493 116.192 115.700 -0.002 0.000 2.668 2 S HA 0.396 4.865 4.470 -0.002 0.000 0.277 2 S C -0.977 173.621 174.600 -0.002 0.000 1.170 2 S CA 0.452 58.651 58.200 -0.002 0.000 0.994 2 S CB 1.456 64.655 63.200 -0.002 0.000 1.051 2 S HN -0.043 8.266 8.310 -0.002 0.000 0.484 3 S N 2.147 117.846 115.700 -0.002 0.000 2.588 3 S HA 0.458 4.926 4.470 -0.004 0.000 0.275 3 S C -0.874 173.724 174.600 -0.003 0.000 1.130 3 S CA -0.095 58.103 58.200 -0.003 0.000 0.855 3 S CB 1.668 64.866 63.200 -0.003 0.000 1.116 3 S HN 0.107 8.416 8.310 -0.002 0.000 0.472 4 G N 0.469 109.266 108.800 -0.005 0.000 2.733 4 G HA2 0.179 4.136 3.960 -0.004 0.000 0.297 4 G HA3 0.179 4.136 3.960 -0.005 0.000 0.297 4 G C -1.387 173.508 174.900 -0.008 0.000 1.452 4 G CA 0.001 45.098 45.100 -0.005 0.000 0.940 4 G HN -0.095 8.192 8.290 -0.005 0.000 0.547 5 S N 0.313 116.008 115.700 -0.009 0.000 2.652 5 S HA 0.338 4.800 4.470 -0.013 0.000 0.270 5 S C -0.780 173.810 174.600 -0.016 0.000 1.243 5 S CA -0.132 58.060 58.200 -0.013 0.000 0.999 5 S CB 0.715 63.906 63.200 -0.014 0.000 0.973 5 S HN 0.009 8.315 8.310 -0.007 0.000 0.544 6 S N 2.579 118.266 115.700 -0.021 0.000 2.543 6 S HA 0.178 4.631 4.470 -0.027 0.000 0.273 6 S C -0.036 174.544 174.600 -0.033 0.000 1.152 6 S CA -0.270 57.915 58.200 -0.026 0.000 0.910 6 S CB 1.760 64.947 63.200 -0.021 0.000 1.105 6 S HN -0.048 8.249 8.310 -0.021 0.000 0.465 7 G N 2.827 111.600 108.800 -0.044 0.000 2.562 7 G HA2 -0.090 3.835 3.960 -0.059 0.000 0.233 7 G HA3 -0.090 3.831 3.960 -0.066 0.000 0.233 7 G C -0.274 174.601 174.900 -0.041 0.000 1.266 7 G CA -0.263 44.805 45.100 -0.054 0.000 0.852 7 G HN 0.292 8.555 8.290 -0.045 0.000 0.581 8 T N 2.863 117.394 114.554 -0.039 0.000 2.753 8 T HA 0.037 4.371 4.350 -0.026 0.000 0.297 8 T C 0.237 174.920 174.700 -0.027 0.000 0.981 8 T CA 0.423 62.506 62.100 -0.029 0.000 0.956 8 T CB -0.392 68.461 68.868 -0.024 0.000 0.936 8 T HN -0.057 8.156 8.240 -0.046 0.000 0.463 9 G N 7.620 116.405 108.800 -0.025 0.000 2.541 9 G HA2 -0.120 3.828 3.960 -0.019 0.000 0.208 9 G HA3 -0.120 3.827 3.960 -0.021 0.000 0.208 9 G C -1.804 173.080 174.900 -0.027 0.000 1.191 9 G CA -0.229 44.857 45.100 -0.023 0.000 1.217 9 G HN 0.145 8.421 8.290 -0.024 0.000 0.566 10 E N 0.230 120.413 120.200 -0.030 0.000 2.478 10 E HA 0.035 4.362 4.350 -0.038 0.000 0.293 10 E C -1.975 174.598 176.600 -0.046 0.000 1.011 10 E CA -0.515 55.862 56.400 -0.038 0.000 0.834 10 E CB 1.930 31.607 29.700 -0.038 0.000 1.226 10 E HN 0.353 8.697 8.360 -0.026 0.000 0.419 11 K N 2.467 122.833 120.400 -0.056 0.000 2.422 11 K HA 0.346 4.612 4.320 -0.090 0.000 0.251 11 K C -1.493 175.010 176.600 -0.162 0.000 0.933 11 K CA -1.890 54.349 56.287 -0.079 0.000 0.798 11 K CB 0.690 33.187 32.500 -0.005 0.000 1.238 11 K HN 0.226 8.445 8.250 -0.051 0.000 0.428 12 P HA -0.013 4.212 4.420 -0.325 0.000 0.226 12 P C -1.098 175.861 177.300 -0.569 0.000 1.153 12 P CA 0.886 63.648 63.100 -0.565 0.000 0.777 12 P CB 0.494 31.651 31.700 -0.906 0.000 0.794 13 F N -1.398 118.591 119.950 0.065 0.000 2.508 13 F HA 0.238 4.811 4.527 0.076 0.000 0.325 13 F C -1.248 174.613 175.800 0.101 0.000 1.090 13 F CA -1.510 56.545 58.000 0.092 0.000 0.945 13 F CB 2.330 41.405 39.000 0.125 0.000 1.156 13 F HN -0.687 7.390 8.300 -0.287 0.050 0.463 14 K N 1.031 121.604 120.400 0.288 0.000 2.546 14 K HA 0.177 4.608 4.320 0.185 0.000 0.264 14 K C -2.208 174.519 176.600 0.212 0.000 0.937 14 K CA -1.014 55.389 56.287 0.193 0.000 0.833 14 K CB 4.051 36.610 32.500 0.098 0.000 1.378 14 K HN 0.072 8.506 8.250 0.307 0.000 0.432 15 C N 5.134 124.566 119.300 0.220 0.000 2.281 15 C HA 0.247 4.853 4.460 0.242 0.000 0.336 15 C C -0.044 175.027 174.990 0.135 0.000 1.217 15 C CA -0.886 58.281 59.018 0.248 0.000 1.730 15 C CB -0.349 27.657 27.740 0.443 0.000 2.338 15 C HN 0.231 8.472 8.230 0.181 0.098 0.521 16 G N 5.872 114.725 108.800 0.088 0.000 3.474 16 G HA2 0.101 4.080 3.960 0.032 0.000 0.269 16 G HA3 0.101 4.080 3.960 0.032 0.000 0.269 16 G C -0.470 174.415 174.900 -0.025 0.000 1.339 16 G CA 0.554 45.674 45.100 0.033 0.000 1.258 16 G HN 0.704 9.056 8.290 0.103 0.000 0.560 17 E N -0.161 119.993 120.200 -0.077 0.000 2.414 17 E HA 0.174 4.412 4.350 -0.188 0.000 0.208 17 E C -0.024 176.412 176.600 -0.272 0.000 0.820 17 E CA 0.639 56.878 56.400 -0.267 0.000 1.143 17 E CB 1.183 30.524 29.700 -0.599 0.000 1.150 17 E HN -0.173 8.072 8.360 -0.008 0.110 0.540 18 C N -4.988 114.245 119.300 -0.111 0.000 3.060 18 C HA 0.555 5.003 4.460 -0.021 0.000 0.548 18 C C 0.230 175.258 174.990 0.063 0.000 1.317 18 C CA -0.192 58.838 59.018 0.020 0.000 2.592 18 C CB 2.917 30.780 27.740 0.205 0.000 3.519 18 C HN -0.285 7.938 8.230 -0.012 0.000 0.524 19 G N 2.391 111.246 108.800 0.093 0.000 2.462 19 G HA2 -0.234 3.824 3.960 0.037 0.000 0.124 19 G HA3 -0.234 3.740 3.960 0.024 0.000 0.124 19 G C -1.543 173.361 174.900 0.007 0.000 1.062 19 G CA -0.265 44.861 45.100 0.044 0.000 0.764 19 G HN -0.195 8.185 8.290 0.151 0.000 0.485 20 K N 1.136 121.550 120.400 0.023 0.000 2.450 20 K HA 0.283 4.444 4.320 -0.264 0.000 0.257 20 K C -0.975 175.436 176.600 -0.315 0.000 0.953 20 K CA -1.321 54.836 56.287 -0.216 0.000 0.844 20 K CB 1.909 34.192 32.500 -0.362 0.000 1.103 20 K HN -0.454 7.884 8.250 0.147 0.000 0.429 21 S N 2.970 118.407 115.700 -0.439 0.000 2.654 21 S HA 0.056 4.499 4.470 -0.046 0.000 0.283 21 S C -0.966 173.252 174.600 -0.636 0.000 1.180 21 S CA -0.592 57.430 58.200 -0.298 0.000 1.021 21 S CB 1.442 64.568 63.200 -0.123 0.000 1.018 21 S HN 0.360 8.430 8.310 -0.400 0.000 0.532 22 Y N 0.329 120.710 120.300 0.135 0.000 2.401 22 Y HA 0.116 4.735 4.550 0.115 0.000 0.330 22 Y C -0.322 175.734 175.900 0.260 0.000 1.071 22 Y CA 0.005 58.210 58.100 0.174 0.000 1.049 22 Y CB 3.683 42.262 38.460 0.199 0.000 1.239 22 Y HN -0.515 7.922 8.280 0.261 0.000 0.437 23 N N 2.751 121.648 118.700 0.328 0.000 2.091 23 N HA -0.324 4.508 4.740 0.154 0.000 0.193 23 N C 0.165 175.914 175.510 0.400 0.000 1.021 23 N CA 1.918 55.120 53.050 0.254 0.000 0.862 23 N CB 0.090 38.688 38.487 0.185 0.000 1.018 23 N HN 0.366 8.915 8.380 0.282 0.000 0.429 24 Q N -1.964 118.089 119.800 0.422 0.000 2.195 24 Q HA 0.152 4.822 4.340 0.551 0.000 0.250 24 Q C -0.632 175.423 176.000 0.092 0.000 0.988 24 Q CA -0.770 55.232 55.803 0.332 0.000 0.911 24 Q CB 2.425 31.157 28.738 -0.010 0.000 1.258 24 Q HN -0.107 8.403 8.270 0.411 0.006 0.475 25 R N -2.037 118.104 120.500 -0.597 0.000 2.210 25 R HA -0.121 3.480 4.340 -1.231 0.000 0.203 25 R C 1.283 177.311 176.300 -0.453 0.000 1.010 25 R CA 2.491 57.935 56.100 -1.094 0.000 1.008 25 R CB -0.164 29.263 30.300 -1.455 0.000 0.923 25 R HN 0.392 8.444 8.270 -0.362 0.000 0.469 26 V N -0.481 119.236 119.914 -0.329 0.000 2.970 26 V HA -0.287 3.706 4.120 -0.213 0.000 0.260 26 V C 0.408 176.387 176.094 -0.193 0.000 1.100 26 V CA 1.814 63.964 62.300 -0.250 0.000 1.122 26 V CB -0.455 31.215 31.823 -0.255 0.000 0.721 26 V HN -0.133 7.832 8.190 -0.323 0.031 0.483 27 H N -4.713 114.228 119.070 -0.214 0.000 2.563 27 H HA -0.068 4.301 4.556 -0.312 0.000 0.264 27 H C -0.546 174.282 175.328 -0.832 0.000 0.957 27 H CA 0.531 56.354 56.048 -0.374 0.000 1.173 27 H CB 0.353 30.004 29.762 -0.186 0.000 1.420 27 H HN -0.110 8.029 8.280 -0.166 0.042 0.551 28 L N -2.933 118.079 121.223 -0.351 0.000 2.189 28 L HA 0.017 4.044 4.340 -0.522 0.000 0.199 28 L C 0.999 177.823 176.870 -0.076 0.000 1.074 28 L CA 1.898 56.617 54.840 -0.202 0.000 0.783 28 L CB 1.338 43.485 42.059 0.147 0.000 0.955 28 L HN -0.778 7.156 8.230 -0.204 0.174 0.460 29 T N 0.067 114.560 114.554 -0.102 0.000 2.759 29 T HA -0.411 4.135 4.350 -0.037 -0.219 0.269 29 T C 1.831 176.483 174.700 -0.080 0.000 1.042 29 T CA 3.751 65.806 62.100 -0.075 0.000 1.140 29 T CB -0.321 68.489 68.868 -0.098 0.000 0.864 29 T HN -0.500 7.649 8.240 -0.151 0.000 0.455 30 Q N -3.018 116.722 119.800 -0.100 0.000 2.364 30 Q HA -0.226 4.069 4.340 -0.074 0.000 0.207 30 Q C 1.146 177.099 176.000 -0.079 0.000 0.970 30 Q CA 1.997 57.751 55.803 -0.083 0.000 0.888 30 Q CB 0.180 28.878 28.738 -0.067 0.000 0.951 30 Q HN -0.306 7.879 8.270 -0.125 0.010 0.469 31 H N -0.391 118.562 119.070 -0.196 0.000 2.399 31 H HA -0.012 4.455 4.556 -0.148 0.000 0.300 31 H C 1.806 177.052 175.328 -0.137 0.000 1.048 31 H CA 2.618 58.569 56.048 -0.162 0.000 1.370 31 H CB 1.099 30.754 29.762 -0.178 0.000 1.428 31 H HN -0.371 7.675 8.280 -0.071 0.191 0.534 32 Q N 0.149 119.766 119.800 -0.305 0.000 2.443 32 Q HA -0.292 3.846 4.340 -0.336 0.000 0.213 32 Q C 2.618 178.447 176.000 -0.285 0.000 0.982 32 Q CA 2.821 58.469 55.803 -0.259 0.000 0.894 32 Q CB -0.678 28.064 28.738 0.006 0.000 0.947 32 Q HN 0.185 8.411 8.270 -0.073 0.000 0.480 33 R N 0.014 120.364 120.500 -0.251 0.000 2.105 33 R HA -0.297 3.973 4.340 -0.116 0.000 0.239 33 R C 2.644 178.809 176.300 -0.224 0.000 1.135 33 R CA 3.153 59.147 56.100 -0.177 0.000 0.967 33 R CB -0.278 29.945 30.300 -0.128 0.000 0.861 33 R HN -0.260 7.793 8.270 -0.228 0.080 0.442 34 V N -5.213 114.462 119.914 -0.398 0.000 2.913 34 V HA -0.202 3.793 4.120 -0.208 0.000 0.260 34 V C 0.159 176.054 176.094 -0.331 0.000 1.098 34 V CA 2.654 64.725 62.300 -0.381 0.000 1.121 34 V CB -0.480 31.068 31.823 -0.459 0.000 0.714 34 V HN -0.338 7.528 8.190 -0.509 0.018 0.487 35 H N -2.599 116.400 119.070 -0.119 0.000 2.549 35 H HA 0.302 4.825 4.556 -0.056 0.000 0.279 35 H C -0.184 175.112 175.328 -0.053 0.000 1.018 35 H CA -0.681 55.321 56.048 -0.077 0.000 1.175 35 H CB 0.611 30.323 29.762 -0.083 0.000 1.485 35 H HN -0.243 7.555 8.280 -0.466 0.202 0.543 36 T N -3.366 111.193 114.554 0.008 0.000 3.143 36 T HA 0.237 4.597 4.350 0.017 0.000 0.312 36 T C -1.235 173.453 174.700 -0.021 0.000 0.986 36 T CA -0.984 61.117 62.100 0.002 0.000 1.024 36 T CB 1.627 70.496 68.868 0.001 0.000 1.030 36 T HN -0.510 7.496 8.240 -0.059 0.199 0.448 37 G N 5.066 113.859 108.800 -0.011 0.000 3.859 37 G HA2 -0.160 3.791 3.960 -0.016 0.000 0.198 37 G HA3 -0.160 3.786 3.960 -0.024 0.000 0.198 37 G C -1.480 173.415 174.900 -0.009 0.000 0.972 37 G CA 0.526 45.617 45.100 -0.016 0.000 0.882 37 G HN 0.246 8.534 8.290 -0.002 0.000 0.364 38 E N 0.093 120.290 120.200 -0.005 0.000 2.435 38 E HA 0.144 4.492 4.350 -0.003 0.000 0.254 38 E C -1.110 175.490 176.600 0.001 0.000 1.289 38 E CA -0.141 56.258 56.400 -0.001 0.000 0.983 38 E CB 0.541 30.244 29.700 0.003 0.000 1.010 38 E HN -0.099 8.259 8.360 -0.004 0.000 0.509 39 K N -1.442 118.959 120.400 0.001 0.000 2.422 39 K HA 0.258 4.579 4.320 0.002 0.000 0.251 39 K C -1.766 174.835 176.600 0.003 0.000 0.933 39 K CA -2.521 53.767 56.287 0.001 0.000 0.798 39 K CB 0.595 33.094 32.500 -0.000 0.000 1.238 39 K HN 0.048 8.298 8.250 0.001 0.000 0.428 40 P HA 0.038 4.461 4.420 0.004 0.000 0.226 40 P C -0.639 176.662 177.300 0.002 0.000 1.153 40 P CA 0.815 63.916 63.100 0.003 0.000 0.777 40 P CB 0.547 32.249 31.700 0.003 0.000 0.794 41 S N -1.569 114.132 115.700 0.002 0.000 2.433 41 S HA -0.045 4.426 4.470 0.001 0.000 0.216 41 S C 0.817 175.418 174.600 0.001 0.000 1.031 41 S CA 0.505 58.706 58.200 0.001 0.000 0.931 41 S CB 1.194 64.394 63.200 0.001 0.000 0.875 41 S HN -0.243 8.016 8.310 0.001 0.053 0.553 42 G N 1.320 110.120 108.800 0.000 0.000 2.632 42 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.224 42 G HA3 -0.163 3.798 3.960 0.001 0.000 0.224 42 G C -2.454 172.446 174.900 -0.000 0.000 1.341 42 G CA -0.540 44.560 45.100 0.000 0.000 0.880 42 G HN -0.524 7.766 8.290 0.000 0.000 0.566 43 P HA -0.017 4.403 4.420 -0.001 0.000 0.259 43 P C -1.097 176.203 177.300 -0.000 0.000 1.635 43 P CA -0.281 62.819 63.100 -0.000 0.000 1.199 43 P CB -0.992 30.708 31.700 -0.000 0.000 1.850 44 S N 3.660 119.359 115.700 -0.000 0.000 2.537 44 S HA -0.078 4.392 4.470 0.000 0.000 0.286 44 S C 1.348 175.948 174.600 -0.000 0.000 1.299 44 S CA 0.283 58.483 58.200 0.000 0.000 1.067 44 S CB 0.693 63.893 63.200 -0.000 0.000 0.864 44 S HN -0.221 8.067 8.310 -0.000 0.021 0.494 45 S N 9.129 124.830 115.700 0.000 0.000 2.815 45 S HA 0.040 4.510 4.470 -0.000 0.000 0.254 45 S C 0.067 174.667 174.600 0.000 0.000 1.197 45 S CA -0.664 57.536 58.200 0.000 0.000 1.216 45 S CB -0.993 62.207 63.200 0.000 0.000 0.871 45 S HN 0.449 8.759 8.310 0.000 0.000 0.473 46 G N 0.000 108.800 108.800 -0.000 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 46 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 46 G HN 0.000 8.178 8.290 -0.000 0.111 0.925