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 2jyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPcDNVSScP SSDTcCQLTS GEWGcCPIPE AVCcSDHQHC cPQGYTcVAE DATA SEQUENCE GQcQK 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 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 1 V C 0.000 176.079 176.094 -0.025 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 P HA 0.111 4.495 4.420 -0.060 0.000 0.271 2 P C -1.763 175.500 177.300 -0.061 0.000 1.380 2 P CA 0.103 63.174 63.100 -0.049 0.000 0.992 2 P CB -0.562 31.114 31.700 -0.040 0.000 1.230 3 c N 4.128 122.676 118.600 -0.087 0.000 2.945 3 c HA 0.217 4.708 4.570 -0.132 0.000 0.216 3 c C -1.910 172.077 174.090 -0.172 0.000 1.319 3 c CA -0.744 55.521 56.329 -0.105 0.000 1.036 3 c CB -0.495 41.999 42.510 -0.027 0.000 1.871 3 c HN 0.189 8.366 8.230 -0.089 0.000 0.660 4 D N 1.148 121.384 120.400 -0.272 0.000 5.377 4 D HA -0.296 4.145 4.640 -0.331 0.000 0.315 4 D C -1.347 174.854 176.300 -0.164 0.000 2.498 4 D CA 1.308 55.117 54.000 -0.319 0.000 1.245 4 D CB 0.100 40.577 40.800 -0.538 0.000 1.150 4 D HN -0.031 8.179 8.370 -0.267 0.000 1.307 5 N N -0.829 117.791 118.700 -0.133 0.000 2.170 5 N HA 0.037 4.744 4.740 -0.056 0.000 0.222 5 N C -0.055 175.437 175.510 -0.030 0.000 1.218 5 N CA 0.289 53.299 53.050 -0.066 0.000 0.889 5 N CB 0.570 39.023 38.487 -0.057 0.000 1.083 5 N HN 0.322 8.602 8.380 -0.167 0.000 0.520 6 V N -4.209 115.694 119.914 -0.019 0.000 3.354 6 V HA 0.062 4.201 4.120 0.032 0.000 0.258 6 V C -0.388 175.739 176.094 0.055 0.000 1.159 6 V CA 0.389 62.713 62.300 0.039 0.000 1.125 6 V CB -0.171 31.715 31.823 0.105 0.000 0.774 6 V HN -0.446 7.650 8.190 -0.061 0.057 0.464 7 S N -0.056 115.671 115.700 0.044 0.000 2.704 7 S HA 0.263 4.764 4.470 0.051 0.000 0.296 7 S C -1.861 172.754 174.600 0.026 0.000 1.138 7 S CA -0.690 57.542 58.200 0.052 0.000 0.875 7 S CB 1.569 64.824 63.200 0.092 0.000 1.151 7 S HN -0.268 8.013 8.310 0.016 0.039 0.500 8 S N 0.699 116.416 115.700 0.027 0.000 2.677 8 S HA 0.303 4.778 4.470 0.009 0.000 0.283 8 S C -1.417 173.195 174.600 0.020 0.000 1.159 8 S CA -0.425 57.785 58.200 0.016 0.000 1.001 8 S CB 1.613 64.821 63.200 0.012 0.000 1.032 8 S HN 0.015 8.347 8.310 0.036 0.000 0.487 9 c N 3.469 122.079 118.600 0.017 0.000 2.498 9 c HA 0.371 4.954 4.570 0.021 0.000 0.316 9 c C -2.107 171.991 174.090 0.013 0.000 1.209 9 c CA -2.824 53.516 56.329 0.019 0.000 1.518 9 c CB 0.420 42.945 42.510 0.025 0.000 2.147 9 c HN 0.128 8.364 8.230 0.011 0.000 0.483 10 P HA 0.194 4.619 4.420 0.008 0.000 0.288 10 P C -0.637 176.669 177.300 0.011 0.000 1.267 10 P CA -0.391 62.716 63.100 0.011 0.000 0.815 10 P CB 0.672 32.379 31.700 0.011 0.000 0.989 11 S N 0.635 116.341 115.700 0.009 0.000 3.381 11 S HA -0.311 4.164 4.470 0.009 0.000 0.636 11 S C -0.597 174.010 174.600 0.012 0.000 2.614 11 S CA -0.067 58.139 58.200 0.010 0.000 2.810 11 S CB 0.059 63.266 63.200 0.012 0.000 0.331 11 S HN 0.091 8.405 8.310 0.008 0.000 1.788 12 S N 4.083 119.791 115.700 0.014 0.000 2.457 12 S HA -0.135 4.343 4.470 0.014 0.000 0.294 12 S C -1.203 173.408 174.600 0.019 0.000 1.201 12 S CA 0.842 59.051 58.200 0.016 0.000 1.112 12 S CB -0.429 62.782 63.200 0.018 0.000 1.018 12 S HN 0.057 8.375 8.310 0.014 0.000 0.511 13 D N 3.660 124.072 120.400 0.021 0.000 2.490 13 D HA 0.157 4.813 4.640 0.027 0.000 0.232 13 D C -0.990 175.329 176.300 0.032 0.000 1.053 13 D CA -1.174 52.842 54.000 0.026 0.000 0.914 13 D CB 2.550 43.366 40.800 0.027 0.000 1.431 13 D HN -0.387 7.994 8.370 0.018 0.000 0.483 14 T N 1.604 116.182 114.554 0.040 0.000 2.875 14 T HA 0.214 4.593 4.350 0.048 0.000 0.284 14 T C -0.794 173.951 174.700 0.075 0.000 0.995 14 T CA -1.137 60.993 62.100 0.051 0.000 1.060 14 T CB 1.578 70.473 68.868 0.046 0.000 0.967 14 T HN -0.078 8.184 8.240 0.038 0.000 0.476 15 c N 7.465 126.128 118.600 0.105 0.000 2.345 15 c HA 0.368 5.165 4.570 0.175 -0.121 0.349 15 c C 0.630 174.845 174.090 0.208 0.000 1.130 15 c CA -1.120 55.321 56.329 0.187 0.000 1.574 15 c CB -2.077 40.570 42.510 0.228 0.000 2.108 15 c HN 0.554 8.839 8.230 0.092 0.000 0.516 16 C N 6.141 125.527 119.300 0.144 0.000 2.246 16 C HA 0.249 4.740 4.460 0.052 0.000 0.329 16 C C -1.077 173.919 174.990 0.010 0.000 1.221 16 C CA -1.626 57.431 59.018 0.065 0.000 1.697 16 C CB 1.009 28.768 27.740 0.033 0.000 2.312 16 C HN 0.789 9.099 8.230 0.134 0.000 0.509 17 Q N 6.824 126.545 119.800 -0.131 0.000 2.222 17 Q HA 0.141 4.272 4.340 -0.347 0.000 0.252 17 Q C -0.583 175.246 176.000 -0.285 0.000 0.926 17 Q CA -0.570 54.992 55.803 -0.401 0.000 0.899 17 Q CB 2.054 30.186 28.738 -1.009 0.000 1.250 17 Q HN 0.243 8.448 8.270 -0.107 0.000 0.441 18 L N 3.744 124.801 121.223 -0.276 0.000 2.788 18 L HA 0.307 4.567 4.340 -0.133 0.000 0.151 18 L C 1.618 178.375 176.870 -0.188 0.000 1.548 18 L CA -0.272 54.461 54.840 -0.179 0.000 2.184 18 L CB -0.299 41.681 42.059 -0.132 0.000 2.730 18 L HN 0.142 8.174 8.230 -0.330 0.000 0.588 19 T N -1.792 112.679 114.554 -0.138 0.000 3.820 19 T HA -0.069 4.213 4.350 -0.114 0.000 0.224 19 T C -0.741 173.880 174.700 -0.132 0.000 0.869 19 T CA -0.282 61.748 62.100 -0.117 0.000 0.932 19 T CB -2.171 66.650 68.868 -0.077 0.000 1.259 19 T HN 0.010 8.181 8.240 -0.115 0.000 0.676 20 S N 1.150 116.728 115.700 -0.203 0.000 3.066 20 S HA -0.294 4.126 4.470 -0.305 -0.133 0.845 20 S C 0.067 174.573 174.600 -0.157 0.000 0.957 20 S CA 1.690 59.768 58.200 -0.204 0.000 1.344 20 S CB -0.123 63.007 63.200 -0.117 0.000 0.987 20 S HN 0.073 8.279 8.310 -0.257 -0.050 0.359 21 G N 3.358 112.048 108.800 -0.183 0.000 3.753 21 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.196 21 G HA3 -0.266 3.658 3.960 -0.059 0.000 0.196 21 G C -1.706 173.163 174.900 -0.052 0.000 1.538 21 G CA -0.014 45.043 45.100 -0.072 0.000 1.040 21 G HN 0.306 8.417 8.290 -0.298 0.000 0.427 22 E N 1.879 121.999 120.200 -0.133 0.000 2.195 22 E HA 0.327 4.736 4.350 0.099 0.000 0.271 22 E C -1.515 174.981 176.600 -0.172 0.000 0.923 22 E CA -1.238 55.136 56.400 -0.043 0.000 0.790 22 E CB 2.008 31.700 29.700 -0.014 0.000 1.155 22 E HN -0.146 8.106 8.360 -0.180 0.000 0.402 23 W N 0.722 122.022 121.300 -0.000 0.000 2.529 23 W HA 0.039 4.699 4.660 -0.000 0.000 0.321 23 W C -0.415 176.104 176.519 0.000 0.000 1.047 23 W CA -0.847 56.498 57.345 -0.000 0.000 1.216 23 W CB 2.020 31.480 29.460 0.000 0.000 1.357 23 W HN 0.203 8.592 8.180 0.349 0.000 0.489 24 G N 0.443 109.358 108.800 0.191 0.000 2.630 24 G HA2 0.572 4.602 3.960 0.117 0.000 0.296 24 G HA3 0.572 4.573 3.960 0.069 0.000 0.296 24 G C -2.677 172.294 174.900 0.119 0.000 1.285 24 G CA -1.544 43.628 45.100 0.119 0.000 0.958 24 G HN 0.218 8.505 8.290 0.162 0.100 0.479 25 c N 0.419 119.067 118.600 0.081 0.000 2.281 25 c HA 0.725 5.516 4.570 0.082 -0.172 0.325 25 c C 0.607 174.725 174.090 0.047 0.000 1.282 25 c CA -1.684 54.685 56.329 0.067 0.000 1.640 25 c CB -0.770 41.771 42.510 0.053 0.000 2.288 25 c HN 0.359 8.629 8.230 0.067 0.000 0.507 26 C N 7.709 127.036 119.300 0.046 0.000 2.388 26 C HA 0.391 4.867 4.460 0.027 0.000 0.362 26 C C -2.264 172.743 174.990 0.028 0.000 1.266 26 C CA -2.805 56.232 59.018 0.032 0.000 2.028 26 C CB 2.105 29.863 27.740 0.030 0.000 2.440 26 C HN 0.808 9.091 8.230 0.055 -0.019 0.547 27 P HA -0.106 4.326 4.420 0.020 0.000 0.257 27 P C -1.103 176.210 177.300 0.021 0.000 1.189 27 P CA 0.595 63.707 63.100 0.020 0.000 0.780 27 P CB 0.031 31.741 31.700 0.016 0.000 0.772 28 I N 5.127 125.711 120.570 0.022 0.000 2.517 28 I HA 0.046 4.231 4.170 0.024 0.000 0.285 28 I C -1.234 174.896 176.117 0.021 0.000 1.106 28 I CA -1.989 59.325 61.300 0.023 0.000 1.402 28 I CB 0.636 38.651 38.000 0.024 0.000 1.399 28 I HN -0.055 8.169 8.210 0.022 0.000 0.535 29 P HA 0.174 4.605 4.420 0.018 0.000 0.241 29 P C -1.966 175.349 177.300 0.025 0.000 1.783 29 P CA -0.644 62.468 63.100 0.021 0.000 1.052 29 P CB -0.008 31.704 31.700 0.021 0.000 1.594 30 E N -2.486 117.729 120.200 0.026 0.000 2.560 30 E HA -0.464 3.903 4.350 0.029 0.000 0.158 30 E C -1.387 175.234 176.600 0.036 0.000 1.709 30 E CA 0.591 57.009 56.400 0.029 0.000 0.653 30 E CB -1.102 28.615 29.700 0.028 0.000 1.090 30 E HN 0.190 8.470 8.360 0.024 0.094 0.355 31 A N 3.138 125.981 122.820 0.038 0.000 2.671 31 A HA 0.049 4.399 4.320 0.049 0.000 0.306 31 A C -0.588 177.027 177.584 0.052 0.000 1.473 31 A CA 0.092 52.156 52.037 0.046 0.000 1.155 31 A CB -0.674 18.352 19.000 0.043 0.000 1.123 31 A HN 0.241 8.411 8.150 0.034 0.000 0.545 32 V N 2.407 122.355 119.914 0.057 0.000 3.561 32 V HA 0.233 4.385 4.120 0.053 0.000 0.290 32 V C -0.579 175.558 176.094 0.072 0.000 1.052 32 V CA -0.878 61.458 62.300 0.059 0.000 0.973 32 V CB 1.395 33.254 31.823 0.060 0.000 1.243 32 V HN -0.349 7.875 8.190 0.056 0.000 0.432 33 C N -0.652 118.686 119.300 0.064 0.000 2.707 33 C HA 0.334 4.853 4.460 0.097 0.000 0.313 33 C C -0.249 174.769 174.990 0.047 0.000 1.209 33 C CA -1.332 57.727 59.018 0.067 0.000 1.635 33 C CB 2.145 29.914 27.740 0.049 0.000 2.206 33 C HN -0.008 8.254 8.230 0.053 0.000 0.485 34 c N 1.074 119.702 118.600 0.045 0.000 3.256 34 c HA 0.437 5.021 4.570 0.024 0.000 0.361 34 c C -0.668 173.424 174.090 0.002 0.000 1.665 34 c CA -2.942 53.404 56.329 0.029 0.000 1.445 34 c CB 2.486 45.018 42.510 0.038 0.000 2.144 34 c HN 0.442 8.712 8.230 0.066 0.000 0.448 35 S N 0.570 116.273 115.700 0.004 0.000 2.392 35 S HA -0.279 4.176 4.470 -0.026 0.000 0.225 35 S C 0.384 174.979 174.600 -0.008 0.000 1.041 35 S CA 2.867 61.062 58.200 -0.008 0.000 1.100 35 S CB 0.282 63.485 63.200 0.005 0.000 1.029 35 S HN 0.115 8.432 8.310 0.012 0.000 0.424 36 D N -0.209 120.213 120.400 0.038 0.000 2.339 36 D HA 0.038 4.708 4.640 0.050 0.000 0.245 36 D C 0.043 176.415 176.300 0.120 0.000 1.115 36 D CA 0.684 54.727 54.000 0.072 0.000 0.917 36 D CB 0.794 41.654 40.800 0.100 0.000 1.192 36 D HN -0.590 7.810 8.370 0.049 0.000 0.428 37 H N 0.062 119.159 119.070 0.044 0.000 2.519 37 H HA 0.163 4.745 4.556 0.043 0.000 0.289 37 H C 0.224 175.573 175.328 0.035 0.000 1.040 37 H CA 0.674 56.745 56.048 0.038 0.000 1.165 37 H CB -0.058 29.720 29.762 0.025 0.000 1.462 37 H HN 0.451 8.843 8.280 0.187 0.000 0.555 38 Q N -2.663 117.233 119.800 0.162 0.000 2.171 38 Q HA 0.122 4.477 4.340 0.026 0.000 0.218 38 Q C -0.919 175.105 176.000 0.039 0.000 0.822 38 Q CA 0.207 56.047 55.803 0.061 0.000 0.987 38 Q CB 1.315 30.068 28.738 0.025 0.000 1.144 38 Q HN 0.218 8.493 8.270 0.172 0.098 0.494 39 H N -1.115 117.996 119.070 0.068 0.000 3.015 39 H HA 0.139 4.718 4.556 0.038 0.000 0.282 39 H C -2.283 173.081 175.328 0.061 0.000 1.508 39 H CA -0.774 55.304 56.048 0.050 0.000 1.209 39 H CB 3.527 33.312 29.762 0.038 0.000 1.869 39 H HN -0.657 7.696 8.280 0.224 0.061 0.591 40 C N -2.163 117.314 119.300 0.296 0.000 3.046 40 C HA 0.308 4.837 4.460 0.115 0.000 0.388 40 C C -2.423 172.594 174.990 0.044 0.000 1.041 40 C CA -1.159 57.941 59.018 0.137 0.000 1.241 40 C CB 0.954 28.773 27.740 0.131 0.000 1.638 40 C HN 0.173 8.656 8.230 0.422 0.000 0.539 41 c N 3.676 122.292 118.600 0.027 0.000 2.889 41 c HA 0.287 4.835 4.570 -0.036 0.000 0.307 41 c C -2.501 171.626 174.090 0.062 0.000 1.251 41 c CA -2.145 54.186 56.329 0.003 0.000 1.593 41 c CB 2.558 45.064 42.510 -0.006 0.000 2.104 41 c HN 0.194 8.455 8.230 0.051 0.000 0.476 42 P HA -0.058 4.411 4.420 0.082 0.000 0.266 42 P C -0.958 176.476 177.300 0.223 0.000 1.186 42 P CA -0.128 63.048 63.100 0.126 0.000 0.767 42 P CB 0.925 32.679 31.700 0.090 0.000 0.820 43 Q N 2.215 122.101 119.800 0.143 0.000 2.262 43 Q HA -0.390 3.991 4.340 0.069 0.000 0.298 43 Q C 0.806 176.843 176.000 0.062 0.000 1.083 43 Q CA 1.785 57.642 55.803 0.089 0.000 0.962 43 Q CB -0.746 28.023 28.738 0.053 0.000 1.104 43 Q HN 0.238 8.574 8.270 0.110 0.000 0.376 44 G N 1.922 110.711 108.800 -0.017 0.000 2.213 44 G HA2 -0.379 3.495 3.960 -0.143 0.000 0.226 44 G HA3 -0.379 3.421 3.960 -0.267 0.000 0.226 44 G C -1.559 173.147 174.900 -0.324 0.000 0.992 44 G CA -0.349 44.639 45.100 -0.186 0.000 0.632 44 G HN 0.455 8.750 8.290 0.007 0.000 0.511 45 Y N -1.258 119.032 120.300 -0.016 0.000 2.654 45 Y HA 0.707 5.345 4.550 -0.021 -0.100 0.327 45 Y C -1.206 174.678 175.900 -0.026 0.000 1.122 45 Y CA -0.827 57.260 58.100 -0.022 0.000 1.227 45 Y CB 3.167 41.611 38.460 -0.026 0.000 1.370 45 Y HN -0.091 8.216 8.280 0.167 0.073 0.528 46 T N -2.220 112.429 114.554 0.157 0.000 2.864 46 T HA 0.369 4.749 4.350 0.050 0.000 0.299 46 T C -2.160 172.551 174.700 0.020 0.000 1.166 46 T CA -2.334 59.803 62.100 0.061 0.000 1.007 46 T CB 2.560 71.447 68.868 0.032 0.000 1.219 46 T HN 0.422 8.698 8.240 0.220 0.097 0.506 47 c N 3.946 122.537 118.600 -0.015 0.000 2.256 47 c HA 0.528 5.159 4.570 -0.134 -0.141 0.333 47 c C 0.274 174.349 174.090 -0.025 0.000 1.183 47 c CA -2.891 53.393 56.329 -0.074 0.000 1.692 47 c CB -1.949 40.508 42.510 -0.088 0.000 2.274 47 c HN 0.518 8.751 8.230 0.004 0.000 0.509 48 V N 1.332 121.229 119.914 -0.029 0.000 2.581 48 V HA 0.396 4.521 4.120 0.008 0.000 0.303 48 V C -0.307 175.787 176.094 0.001 0.000 1.041 48 V CA -1.651 60.647 62.300 -0.003 0.000 0.907 48 V CB 2.395 34.221 31.823 0.004 0.000 0.994 48 V HN -0.294 7.865 8.190 -0.051 0.000 0.442 49 A N 5.053 127.883 122.820 0.017 0.000 2.910 49 A HA -0.405 3.930 4.320 0.025 0.000 0.267 49 A C -0.263 177.345 177.584 0.042 0.000 1.310 49 A CA 1.282 53.333 52.037 0.023 0.000 0.934 49 A CB -0.966 18.043 19.000 0.015 0.000 1.057 49 A HN 0.670 8.831 8.150 0.018 0.000 0.742 50 E N -4.271 115.966 120.200 0.060 0.000 2.230 50 E HA -0.412 4.061 4.350 0.205 0.000 0.206 50 E C -0.474 176.212 176.600 0.144 0.000 1.309 50 E CA 0.774 57.258 56.400 0.141 0.000 0.697 50 E CB -1.538 28.241 29.700 0.130 0.000 1.146 50 E HN 0.074 8.382 8.360 0.044 0.079 0.363 51 G N -2.293 106.535 108.800 0.048 0.000 4.120 51 G HA2 0.117 4.154 3.960 0.129 0.000 0.195 51 G HA3 0.117 4.099 3.960 0.036 0.000 0.195 51 G C -1.220 173.648 174.900 -0.053 0.000 1.420 51 G CA 0.608 45.733 45.100 0.042 0.000 0.981 51 G HN -0.357 7.918 8.290 -0.025 0.000 0.496 52 Q N -0.555 119.204 119.800 -0.067 0.000 2.286 52 Q HA 0.415 4.695 4.340 -0.100 0.000 0.250 52 Q C -1.688 174.243 176.000 -0.116 0.000 1.021 52 Q CA -1.590 54.160 55.803 -0.088 0.000 0.930 52 Q CB 3.778 32.484 28.738 -0.053 0.000 1.266 52 Q HN -0.411 7.834 8.270 -0.041 0.000 0.491 53 c N 0.152 118.682 118.600 -0.117 0.000 2.351 53 c HA 0.909 5.655 4.570 -0.070 -0.218 0.326 53 c C -0.624 173.465 174.090 -0.002 0.000 1.272 53 c CA -1.584 54.691 56.329 -0.091 0.000 1.650 53 c CB 0.992 43.395 42.510 -0.179 0.000 2.257 53 c HN 0.347 8.501 8.230 -0.126 0.000 0.505 54 Q N 2.027 121.884 119.800 0.095 0.000 2.712 54 Q HA 0.434 4.864 4.340 0.151 0.000 0.267 54 Q C -1.644 174.507 176.000 0.252 0.000 1.062 54 Q CA -1.195 54.698 55.803 0.150 0.000 0.888 54 Q CB 3.750 32.528 28.738 0.067 0.000 1.374 54 Q HN 0.638 8.954 8.270 0.075 0.000 0.498 55 K N 0.000 120.478 120.400 0.129 0.000 2.780 55 K HA 0.000 4.268 4.320 -0.087 0.000 0.191 55 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 55 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 55 K HN 0.000 8.309 8.250 0.098 0.000 0.543