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 1yui_1_A DATA FIRST_RESID 10 DATA SEQUENCE PKAKRAKHPP GTEKPRSRSQ SEQPATCPIC YAVIRQSRNL RRHLELRHFA DATA SEQUENCE KPGV 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 10 P HA 0.000 4.419 4.420 -0.002 0.000 0.216 10 P C 0.000 177.299 177.300 -0.002 0.000 1.155 10 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 10 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 11 K N -0.932 119.467 120.400 -0.002 0.000 2.092 11 K HA 0.849 5.168 4.320 -0.002 0.000 0.252 11 K C -2.136 174.464 176.600 -0.001 0.000 0.988 11 K CA -0.170 56.116 56.287 -0.002 0.000 0.837 11 K CB 2.294 34.792 32.500 -0.004 0.000 1.493 11 K HN 0.394 8.643 8.250 -0.002 0.000 0.449 12 A N 0.725 123.544 122.820 -0.001 0.000 3.124 12 A HA 0.105 4.425 4.320 0.001 0.000 0.295 12 A C -1.847 175.737 177.584 0.000 0.000 1.199 12 A CA -0.462 51.575 52.037 0.000 0.000 0.845 12 A CB 0.609 19.610 19.000 0.002 0.000 1.381 12 A HN 0.077 8.226 8.150 -0.002 0.000 0.537 13 K N 1.092 121.491 120.400 -0.002 0.000 2.349 13 K HA 0.025 4.344 4.320 -0.002 0.000 0.288 13 K C -0.040 176.562 176.600 0.002 0.000 1.058 13 K CA -0.808 55.477 56.287 -0.003 0.000 0.953 13 K CB 0.021 32.515 32.500 -0.010 0.000 0.997 13 K HN 0.074 8.322 8.250 -0.003 0.000 0.477 14 R N 4.570 125.073 120.500 0.005 0.000 2.605 14 R HA -0.040 4.307 4.340 0.012 0.000 0.271 14 R C -0.714 175.596 176.300 0.018 0.000 1.418 14 R CA -0.299 55.808 56.100 0.011 0.000 1.102 14 R CB -1.261 29.046 30.300 0.011 0.000 1.131 14 R HN 0.541 8.814 8.270 0.004 0.000 0.554 15 A N 3.843 126.676 122.820 0.022 0.000 2.354 15 A HA 0.233 4.571 4.320 0.031 0.000 0.281 15 A C -0.198 177.427 177.584 0.067 0.000 1.174 15 A CA -0.442 51.618 52.037 0.039 0.000 0.828 15 A CB 0.513 19.534 19.000 0.034 0.000 1.099 15 A HN 0.164 8.310 8.150 0.019 0.015 0.516 16 K N 4.185 124.638 120.400 0.089 0.000 2.469 16 K HA -0.015 4.338 4.320 0.054 0.000 0.201 16 K C -0.089 176.578 176.600 0.112 0.000 1.028 16 K CA 0.194 56.529 56.287 0.080 0.000 1.170 16 K CB -0.061 32.476 32.500 0.063 0.000 0.874 16 K HN 0.384 8.689 8.250 0.092 0.000 0.507 17 H N 0.178 119.249 119.070 0.002 0.000 2.415 17 H HA 0.107 4.664 4.556 0.002 0.000 0.297 17 H C -1.459 173.870 175.328 0.002 0.000 1.048 17 H CA 1.126 57.175 56.048 0.002 0.000 1.365 17 H CB -0.477 29.286 29.762 0.002 0.000 1.421 17 H HN -0.298 8.007 8.280 0.226 0.112 0.533 18 P HA 0.018 4.466 4.420 0.046 0.000 0.266 18 P C -2.220 175.084 177.300 0.005 0.000 1.193 18 P CA -0.797 62.329 63.100 0.043 0.000 0.770 18 P CB -0.443 31.281 31.700 0.041 0.000 0.836 19 P HA -0.108 4.295 4.420 -0.029 0.000 0.274 19 P C 0.338 177.634 177.300 -0.007 0.000 1.260 19 P CA -0.252 62.839 63.100 -0.015 0.000 0.793 19 P CB 0.682 32.373 31.700 -0.014 0.000 1.048 20 G N -1.343 107.451 108.800 -0.009 0.000 2.160 20 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.244 20 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.244 20 G C -0.010 174.888 174.900 -0.003 0.000 1.022 20 G CA 0.220 45.317 45.100 -0.005 0.000 0.741 20 G HN 0.172 8.454 8.290 -0.014 0.000 0.508 21 T N 0.886 115.436 114.554 -0.006 0.000 3.162 21 T HA 0.067 4.418 4.350 0.001 0.000 0.316 21 T C -0.245 174.453 174.700 -0.004 0.000 1.182 21 T CA -0.493 61.605 62.100 -0.003 0.000 1.015 21 T CB -0.367 68.498 68.868 -0.004 0.000 1.089 21 T HN -0.190 8.016 8.240 -0.012 0.027 0.646 22 E N 6.907 127.106 120.200 -0.002 0.000 2.366 22 E HA 0.121 4.469 4.350 -0.004 0.000 0.266 22 E C -0.682 175.917 176.600 -0.001 0.000 1.051 22 E CA -0.177 56.222 56.400 -0.002 0.000 0.884 22 E CB 0.786 30.485 29.700 -0.001 0.000 1.006 22 E HN -0.478 7.881 8.360 -0.001 0.000 0.417 23 K N 3.212 123.611 120.400 -0.001 0.000 2.319 23 K HA 0.338 4.659 4.320 0.002 0.000 0.237 23 K C -1.905 174.696 176.600 0.001 0.000 1.113 23 K CA -1.960 54.327 56.287 0.000 0.000 1.072 23 K CB -1.097 31.403 32.500 -0.000 0.000 1.734 23 K HN 0.175 8.423 8.250 -0.002 0.000 0.429 24 P HA 0.090 4.511 4.420 0.001 0.000 0.271 24 P C 0.695 177.996 177.300 0.002 0.000 1.216 24 P CA -0.473 62.628 63.100 0.001 0.000 0.771 24 P CB 0.768 32.469 31.700 0.002 0.000 0.864 25 R N 2.090 122.591 120.500 0.002 0.000 2.316 25 R HA -0.188 4.153 4.340 0.002 0.000 0.202 25 R C 1.084 177.386 176.300 0.002 0.000 1.029 25 R CA 2.003 58.105 56.100 0.002 0.000 1.018 25 R CB -0.107 30.194 30.300 0.002 0.000 0.888 25 R HN 0.355 8.626 8.270 0.001 0.000 0.471 26 S N -1.296 114.405 115.700 0.002 0.000 2.660 26 S HA -0.083 4.388 4.470 0.002 0.000 0.228 26 S C 0.637 175.239 174.600 0.003 0.000 0.966 26 S CA 2.402 60.603 58.200 0.002 0.000 0.940 26 S CB -1.096 62.106 63.200 0.002 0.000 0.773 26 S HN 0.328 8.572 8.310 0.002 0.068 0.535 27 R N -0.956 119.546 120.500 0.003 0.000 2.194 27 R HA 0.163 4.505 4.340 0.004 0.000 0.194 27 R C 0.878 177.181 176.300 0.005 0.000 0.985 27 R CA 1.095 57.198 56.100 0.004 0.000 1.104 27 R CB 0.349 30.652 30.300 0.005 0.000 1.092 27 R HN -0.693 7.447 8.270 0.003 0.132 0.555 28 S N -2.769 112.934 115.700 0.004 0.000 2.492 28 S HA -0.013 4.460 4.470 0.005 0.000 0.218 28 S C 0.924 175.527 174.600 0.004 0.000 1.016 28 S CA 1.616 59.819 58.200 0.005 0.000 0.916 28 S CB 0.601 63.804 63.200 0.005 0.000 0.791 28 S HN -0.290 8.022 8.310 0.004 0.000 0.513 29 Q N 1.349 121.151 119.800 0.003 0.000 2.083 29 Q HA -0.192 4.150 4.340 0.003 0.000 0.198 29 Q C 1.109 177.111 176.000 0.003 0.000 0.969 29 Q CA 2.257 58.062 55.803 0.003 0.000 0.838 29 Q CB 0.373 29.113 28.738 0.002 0.000 0.900 29 Q HN -0.146 8.022 8.270 0.003 0.103 0.436 30 S N -2.438 113.264 115.700 0.003 0.000 2.420 30 S HA -0.253 4.219 4.470 0.002 0.000 0.237 30 S C -0.224 174.377 174.600 0.003 0.000 1.023 30 S CA 2.289 60.491 58.200 0.003 0.000 0.991 30 S CB 0.182 63.384 63.200 0.003 0.000 0.792 30 S HN -0.034 8.278 8.310 0.003 0.000 0.488 31 E N -0.822 119.380 120.200 0.004 0.000 2.277 31 E HA 0.000 4.353 4.350 0.004 0.000 0.274 31 E C -1.329 175.273 176.600 0.004 0.000 1.022 31 E CA -0.501 55.901 56.400 0.004 0.000 0.853 31 E CB 0.749 30.452 29.700 0.005 0.000 1.086 31 E HN -0.786 7.434 8.360 0.004 0.142 0.397 32 Q N 1.220 121.022 119.800 0.004 0.000 2.394 32 Q HA 0.341 4.683 4.340 0.004 0.000 0.273 32 Q C -2.515 173.487 176.000 0.004 0.000 1.089 32 Q CA -2.815 52.990 55.803 0.004 0.000 0.812 32 Q CB 1.376 30.116 28.738 0.004 0.000 1.353 32 Q HN 0.062 8.334 8.270 0.004 0.000 0.438 33 P HA -0.295 4.209 4.420 0.002 -0.084 0.269 33 P C -1.581 175.721 177.300 0.002 0.000 1.185 33 P CA 0.466 63.568 63.100 0.003 0.000 0.769 33 P CB 0.256 31.959 31.700 0.005 0.000 0.809 34 A N 3.454 126.273 122.820 -0.002 0.000 2.459 34 A HA 0.379 4.699 4.320 -0.000 0.000 0.296 34 A C -2.242 175.332 177.584 -0.017 0.000 1.039 34 A CA -0.298 51.736 52.037 -0.006 0.000 0.698 34 A CB 3.376 22.372 19.000 -0.006 0.000 1.261 34 A HN 0.506 8.654 8.150 -0.004 0.000 0.405 35 T N 2.160 116.708 114.554 -0.010 0.000 2.918 35 T HA 0.604 5.100 4.350 -0.027 -0.163 0.286 35 T C -0.646 174.027 174.700 -0.046 0.000 1.026 35 T CA -1.465 60.629 62.100 -0.011 0.000 1.031 35 T CB 2.198 71.094 68.868 0.048 0.000 1.046 35 T HN -0.237 8.003 8.240 -0.001 0.000 0.479 36 C N 5.442 124.688 119.300 -0.090 0.000 2.303 36 C HA 0.539 4.965 4.460 -0.057 0.000 0.341 36 C C -1.019 173.856 174.990 -0.191 0.000 1.244 36 C CA -3.539 55.416 59.018 -0.104 0.000 1.765 36 C CB 0.507 28.171 27.740 -0.127 0.000 2.379 36 C HN 0.453 8.635 8.230 -0.081 0.000 0.530 37 P HA 0.034 4.221 4.420 -0.388 0.000 0.242 37 P C -1.067 175.978 177.300 -0.424 0.000 1.197 37 P CA 1.591 64.509 63.100 -0.303 0.000 0.765 37 P CB -0.277 31.335 31.700 -0.146 0.000 0.936 38 I N -1.566 118.773 120.570 -0.385 0.000 2.900 38 I HA 0.004 3.967 4.170 -0.346 0.000 0.251 38 I C 0.997 176.933 176.117 -0.302 0.000 1.102 38 I CA 1.360 62.424 61.300 -0.393 0.000 1.457 38 I CB 1.301 38.898 38.000 -0.672 0.000 1.285 38 I HN -0.292 7.649 8.210 -0.286 0.098 0.459 39 C N -3.521 115.711 119.300 -0.113 0.000 2.863 39 C HA 0.389 4.899 4.460 0.083 0.000 0.284 39 C C -0.089 174.977 174.990 0.126 0.000 1.426 39 C CA -1.557 57.512 59.018 0.085 0.000 1.782 39 C CB 0.281 28.194 27.740 0.289 0.000 2.554 39 C HN -0.401 7.811 8.230 -0.029 0.000 0.566 40 Y N -2.294 118.036 120.300 0.051 0.000 4.469 40 Y HA -0.530 4.134 4.550 -0.003 -0.116 0.220 40 Y C -0.488 175.404 175.900 -0.014 0.000 1.078 40 Y CA 1.148 59.254 58.100 0.011 0.000 1.881 40 Y CB -3.233 35.235 38.460 0.013 0.000 1.608 40 Y HN -0.302 7.574 8.280 -0.559 0.069 0.634 41 A N -1.412 121.437 122.820 0.048 0.000 2.540 41 A HA -0.119 4.220 4.320 0.030 0.000 0.239 41 A C -0.917 176.612 177.584 -0.093 0.000 1.061 41 A CA 0.729 52.733 52.037 -0.056 0.000 0.758 41 A CB 0.951 19.782 19.000 -0.283 0.000 0.991 41 A HN -0.948 7.171 8.150 0.045 0.059 0.502 42 V N 3.053 122.942 119.914 -0.041 0.000 2.339 42 V HA 0.061 4.167 4.120 -0.023 0.000 0.261 42 V C -0.793 175.271 176.094 -0.050 0.000 1.058 42 V CA 0.169 62.451 62.300 -0.029 0.000 0.897 42 V CB -0.399 31.426 31.823 0.002 0.000 1.052 42 V HN 0.074 8.256 8.190 -0.013 0.000 0.480 43 I N 8.554 129.082 120.570 -0.069 0.000 2.336 43 I HA 0.182 4.333 4.170 -0.033 0.000 0.292 43 I C -0.118 175.988 176.117 -0.018 0.000 0.991 43 I CA -2.193 59.079 61.300 -0.047 0.000 1.227 43 I CB 0.291 38.252 38.000 -0.064 0.000 1.366 43 I HN 1.011 9.087 8.210 -0.076 0.088 0.466 44 R N 6.622 127.118 120.500 -0.005 0.000 2.070 44 R HA -0.249 4.091 4.340 -0.000 0.000 0.227 44 R C -0.047 176.255 176.300 0.003 0.000 1.147 44 R CA 2.565 58.665 56.100 0.001 0.000 0.924 44 R CB 0.010 30.312 30.300 0.004 0.000 0.827 44 R HN 0.378 8.647 8.270 -0.002 0.000 0.431 45 Q N -1.970 117.834 119.800 0.007 0.000 2.332 45 Q HA -0.073 4.271 4.340 0.007 0.000 0.263 45 Q C 1.199 177.204 176.000 0.010 0.000 0.979 45 Q CA 0.312 56.120 55.803 0.009 0.000 0.885 45 Q CB 0.505 29.250 28.738 0.012 0.000 1.218 45 Q HN -0.206 8.069 8.270 0.008 0.000 0.405 46 S N 6.130 121.835 115.700 0.008 0.000 2.383 46 S HA -0.313 4.162 4.470 0.009 0.000 0.227 46 S C 1.426 176.035 174.600 0.015 0.000 1.026 46 S CA 3.866 62.072 58.200 0.010 0.000 0.981 46 S CB -0.020 63.184 63.200 0.006 0.000 0.818 46 S HN 0.167 8.653 8.310 0.007 -0.172 0.472 47 R N -0.161 120.347 120.500 0.014 0.000 2.105 47 R HA -0.345 4.003 4.340 0.013 0.000 0.239 47 R C 1.677 177.993 176.300 0.027 0.000 1.135 47 R CA 3.217 59.326 56.100 0.016 0.000 0.967 47 R CB -0.803 29.505 30.300 0.013 0.000 0.861 47 R HN -0.307 7.970 8.270 0.011 0.000 0.442 48 N N -0.156 118.562 118.700 0.030 0.000 2.244 48 N HA -0.210 4.559 4.740 0.048 0.000 0.183 48 N C 2.105 177.658 175.510 0.073 0.000 1.016 48 N CA 2.496 55.574 53.050 0.047 0.000 0.866 48 N CB -0.757 37.754 38.487 0.039 0.000 0.980 48 N HN -0.797 7.505 8.380 0.024 0.091 0.430 49 L N 1.683 122.939 121.223 0.055 0.000 2.013 49 L HA -0.386 3.997 4.340 0.071 0.000 0.212 49 L C 1.200 178.144 176.870 0.123 0.000 1.073 49 L CA 3.358 58.242 54.840 0.073 0.000 0.753 49 L CB -0.275 41.803 42.059 0.032 0.000 0.890 49 L HN -0.448 7.682 8.230 0.034 0.120 0.432 50 R N -2.345 118.201 120.500 0.076 0.000 2.083 50 R HA -0.452 3.924 4.340 0.060 0.000 0.237 50 R C 2.145 178.494 176.300 0.083 0.000 1.137 50 R CA 3.686 59.823 56.100 0.061 0.000 0.951 50 R CB -0.310 30.003 30.300 0.021 0.000 0.851 50 R HN -0.667 7.634 8.270 0.051 0.000 0.434 51 R N -2.233 118.314 120.500 0.078 0.000 2.127 51 R HA -0.350 4.018 4.340 0.046 0.000 0.238 51 R C 2.321 178.680 176.300 0.099 0.000 1.134 51 R CA 3.220 59.362 56.100 0.070 0.000 0.975 51 R CB -0.176 30.159 30.300 0.057 0.000 0.865 51 R HN -0.713 7.529 8.270 0.068 0.069 0.447 52 H N -0.548 118.552 119.070 0.050 0.000 2.423 52 H HA -0.191 4.382 4.556 0.028 0.000 0.297 52 H C 1.961 177.359 175.328 0.116 0.000 1.075 52 H CA 3.633 59.717 56.048 0.059 0.000 1.342 52 H CB -0.011 29.793 29.762 0.069 0.000 1.395 52 H HN 0.055 8.351 8.280 0.232 0.123 0.530 53 L N -0.992 120.365 121.223 0.222 0.000 2.027 53 L HA -0.345 4.288 4.340 0.487 0.000 0.206 53 L C 2.082 179.098 176.870 0.242 0.000 1.074 53 L CA 2.991 58.020 54.840 0.315 0.000 0.745 53 L CB -0.211 42.015 42.059 0.279 0.000 0.898 53 L HN -0.350 7.899 8.230 0.248 0.130 0.433 54 E N -2.065 118.213 120.200 0.129 0.000 2.347 54 E HA -0.287 4.184 4.350 0.203 0.000 0.196 54 E C 2.307 178.916 176.600 0.015 0.000 1.008 54 E CA 2.863 59.326 56.400 0.105 0.000 0.852 54 E CB -0.142 29.590 29.700 0.053 0.000 0.783 54 E HN -0.616 7.803 8.360 0.098 0.000 0.505 55 L N -2.582 118.597 121.223 -0.074 0.000 2.286 55 L HA -0.088 4.203 4.340 -0.082 0.000 0.203 55 L C 1.836 178.547 176.870 -0.264 0.000 1.068 55 L CA 1.929 56.689 54.840 -0.133 0.000 0.811 55 L CB 0.624 42.613 42.059 -0.117 0.000 0.989 55 L HN -0.601 7.423 8.230 -0.083 0.156 0.467 56 R N -4.413 115.777 120.500 -0.518 0.000 2.468 56 R HA 0.119 4.151 4.340 -0.513 0.000 0.280 56 R C -0.259 175.365 176.300 -1.127 0.000 0.963 56 R CA -0.079 55.535 56.100 -0.810 0.000 1.083 56 R CB 0.383 29.989 30.300 -1.157 0.000 1.200 56 R HN -0.076 7.851 8.270 -0.571 0.000 0.541 57 H N -2.357 116.623 119.070 -0.149 0.000 2.725 57 H HA 0.139 4.574 4.556 -0.203 0.000 0.129 57 H C 0.947 176.137 175.328 -0.230 0.000 1.173 57 H CA 0.893 56.830 56.048 -0.186 0.000 1.137 57 H CB 1.637 31.307 29.762 -0.154 0.000 0.808 57 H HN -0.476 7.607 8.280 -0.234 0.056 0.250 58 F N 0.584 120.584 119.950 0.082 0.000 2.795 58 F HA -0.091 4.454 4.527 0.031 0.000 0.303 58 F C -0.020 175.777 175.800 -0.006 0.000 1.186 58 F CA 0.561 58.579 58.000 0.030 0.000 1.415 58 F CB -0.411 38.605 39.000 0.028 0.000 1.106 58 F HN 0.352 8.846 8.300 0.489 0.100 0.558 59 A N -3.813 119.052 122.820 0.074 0.000 2.255 59 A HA -0.099 4.298 4.320 0.046 -0.049 0.206 59 A C 0.023 177.612 177.584 0.008 0.000 1.193 59 A CA 0.345 52.395 52.037 0.022 0.000 0.794 59 A CB -0.289 18.685 19.000 -0.043 0.000 0.794 59 A HN -0.068 8.034 8.150 0.020 0.060 0.481 60 K N 0.312 120.717 120.400 0.008 0.000 2.154 60 K HA 0.162 4.474 4.320 -0.013 0.000 0.264 60 K C -2.446 174.167 176.600 0.022 0.000 1.008 60 K CA -2.610 53.675 56.287 -0.003 0.000 0.937 60 K CB -0.051 32.434 32.500 -0.026 0.000 1.002 60 K HN -0.540 7.604 8.250 0.014 0.114 0.469 61 P HA 0.022 4.456 4.420 0.023 0.000 0.263 61 P C 0.274 177.591 177.300 0.030 0.000 1.195 61 P CA -0.024 63.088 63.100 0.020 0.000 0.762 61 P CB 0.411 32.117 31.700 0.010 0.000 0.799 62 G N 3.402 112.227 108.800 0.042 0.000 2.468 62 G HA2 -0.001 3.998 3.960 0.064 0.000 0.264 62 G HA3 -0.001 3.995 3.960 0.060 0.000 0.264 62 G C -1.181 173.739 174.900 0.033 0.000 1.460 62 G CA 0.084 45.215 45.100 0.052 0.000 1.060 62 G HN 0.237 8.552 8.290 0.042 0.000 0.543 63 V N 0.000 119.934 119.914 0.033 0.000 2.409 63 V HA 0.000 4.131 4.120 0.018 0.000 0.244 63 V CA 0.000 62.313 62.300 0.022 0.000 1.235 63 V CB 0.000 31.835 31.823 0.020 0.000 1.184 63 V HN 0.000 8.214 8.190 0.041 0.000 0.556