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 3ag3_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.584 177.584 -0.001 0.000 1.274 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.003 19.000 0.005 0.000 0.831 7 P HA 0.448 nan 4.420 nan 0.000 0.268 7 P C -0.727 176.561 177.300 -0.019 0.000 1.205 7 P CA 0.270 63.357 63.100 -0.022 0.000 0.771 7 P CB 0.902 32.571 31.700 -0.053 0.000 0.858 8 D N 0.642 121.038 120.400 -0.006 0.000 2.564 8 D HA 0.055 4.695 4.640 -0.000 0.000 0.273 8 D C 1.023 177.309 176.300 -0.024 0.000 1.192 8 D CA -0.791 53.211 54.000 0.003 0.000 1.080 8 D CB -0.179 40.635 40.800 0.023 0.000 1.160 8 D HN 0.260 nan 8.370 nan 0.000 0.607 9 F N 0.162 120.001 119.950 -0.185 0.000 2.120 9 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 9 F C 2.219 177.962 175.800 -0.095 0.000 1.095 9 F CA 1.874 59.803 58.000 -0.118 0.000 1.249 9 F CB -0.049 38.799 39.000 -0.254 0.000 0.995 9 F HN 0.274 nan 8.300 nan 0.000 0.480 10 H N -0.354 118.898 119.070 0.303 0.000 2.389 10 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 10 H C 1.851 177.186 175.328 0.012 0.000 1.081 10 H CA 1.477 57.643 56.048 0.197 0.000 1.345 10 H CB -0.768 29.108 29.762 0.189 0.000 1.393 10 H HN 0.344 nan 8.280 nan 0.000 0.520 11 D N 1.182 121.607 120.400 0.041 0.000 2.117 11 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 11 D C 2.044 178.239 176.300 -0.176 0.000 0.982 11 D CA 0.877 54.853 54.000 -0.039 0.000 0.828 11 D CB 0.077 40.854 40.800 -0.038 0.000 0.967 11 D HN 0.393 nan 8.370 nan 0.000 0.464 12 K N -0.342 119.849 120.400 -0.348 0.000 2.031 12 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 12 K C 1.566 177.641 176.600 -0.874 0.000 1.049 12 K CA 0.966 56.842 56.287 -0.685 0.000 0.939 12 K CB -0.034 31.842 32.500 -1.041 0.000 0.717 12 K HN 0.218 nan 8.250 nan 0.000 0.438 13 Y N -0.494 119.590 120.300 -0.361 0.000 2.445 13 Y HA 0.236 4.786 4.550 0.000 0.000 0.247 13 Y C 2.089 177.907 175.900 -0.138 0.000 1.129 13 Y CA -0.203 57.690 58.100 -0.345 0.000 1.251 13 Y CB -0.080 37.953 38.460 -0.713 0.000 1.176 13 Y HN 0.069 nan 8.280 nan 0.000 0.522 14 G N 1.076 109.906 108.800 0.051 0.000 2.459 14 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 14 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 14 G C 1.625 176.577 174.900 0.086 0.000 1.183 14 G CA 1.325 46.505 45.100 0.133 0.000 0.776 14 G HN 0.297 nan 8.290 nan 0.000 0.552 15 N N 1.260 119.982 118.700 0.037 0.000 2.166 15 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 15 N C 2.478 178.014 175.510 0.044 0.000 1.019 15 N CA 1.266 54.334 53.050 0.031 0.000 0.856 15 N CB -0.326 38.165 38.487 0.006 0.000 0.993 15 N HN 0.353 nan 8.380 nan 0.000 0.426 16 A N 1.007 123.856 122.820 0.049 0.000 1.872 16 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 16 A C 2.568 180.199 177.584 0.079 0.000 1.187 16 A CA 0.895 52.969 52.037 0.062 0.000 0.614 16 A CB -0.732 18.315 19.000 0.079 0.000 0.826 16 A HN 0.064 nan 8.150 nan 0.000 0.442 17 V N 0.008 119.987 119.914 0.107 0.000 2.255 17 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 17 V C 2.515 178.670 176.094 0.102 0.000 1.051 17 V CA 2.148 64.519 62.300 0.118 0.000 1.018 17 V CB -0.900 31.032 31.823 0.181 0.000 0.641 17 V HN 0.592 nan 8.190 nan 0.000 0.445 18 L N 0.718 121.998 121.223 0.095 0.000 1.989 18 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 18 L C 2.481 179.394 176.870 0.072 0.000 1.071 18 L CA 2.551 57.437 54.840 0.078 0.000 0.749 18 L CB -1.099 40.998 42.059 0.063 0.000 0.890 18 L HN 0.241 nan 8.230 nan 0.000 0.431 19 A N -0.939 121.919 122.820 0.064 0.000 1.865 19 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 19 A C 2.374 180.004 177.584 0.076 0.000 1.191 19 A CA 2.699 54.773 52.037 0.061 0.000 0.623 19 A CB -1.235 17.794 19.000 0.048 0.000 0.826 19 A HN 0.658 nan 8.150 nan 0.000 0.444 20 S N -0.298 115.448 115.700 0.078 0.000 2.387 20 S HA 0.046 4.516 4.470 -0.000 0.000 0.226 20 S C 2.053 176.738 174.600 0.141 0.000 1.026 20 S CA 0.983 59.239 58.200 0.092 0.000 0.972 20 S CB -1.097 62.137 63.200 0.056 0.000 0.814 20 S HN 0.745 nan 8.310 nan 0.000 0.477 21 G N 2.068 110.946 108.800 0.130 0.000 2.446 21 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.217 21 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.217 21 G C 1.648 176.674 174.900 0.210 0.000 1.168 21 G CA 1.008 46.218 45.100 0.184 0.000 0.771 21 G HN 0.690 nan 8.290 nan 0.000 0.551 22 A N 0.123 123.025 122.820 0.137 0.000 1.858 22 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 22 A C 2.542 180.194 177.584 0.114 0.000 1.190 22 A CA 2.573 54.672 52.037 0.104 0.000 0.617 22 A CB -1.113 17.928 19.000 0.068 0.000 0.827 22 A HN 0.306 nan 8.150 nan 0.000 0.443 23 T N -0.717 113.911 114.554 0.124 0.000 2.684 23 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 23 T C 1.629 176.435 174.700 0.176 0.000 1.036 23 T CA 1.725 63.900 62.100 0.125 0.000 1.148 23 T CB -0.430 68.506 68.868 0.114 0.000 0.863 23 T HN 0.496 nan 8.240 nan 0.000 0.436 24 F N 1.009 120.998 119.950 0.065 0.000 2.134 24 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 24 F C 2.642 178.515 175.800 0.121 0.000 1.097 24 F CA 0.843 58.887 58.000 0.074 0.000 1.264 24 F CB -0.941 38.098 39.000 0.064 0.000 1.001 24 F HN 0.237 nan 8.300 nan 0.000 0.479 25 C N -0.246 119.100 119.300 0.077 0.000 2.432 25 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 25 C C 2.788 177.827 174.990 0.081 0.000 1.249 25 C CA 1.471 60.510 59.018 0.035 0.000 1.725 25 C CB -1.315 26.499 27.740 0.124 0.000 2.028 25 C HN 0.404 nan 8.230 nan 0.000 0.477 26 V N 1.372 121.323 119.914 0.063 0.000 2.343 26 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 26 V C 2.837 178.979 176.094 0.080 0.000 1.051 26 V CA 2.283 64.627 62.300 0.073 0.000 1.036 26 V CB -1.175 30.677 31.823 0.049 0.000 0.654 26 V HN 0.703 nan 8.190 nan 0.000 0.451 27 A N -0.750 122.085 122.820 0.025 0.000 1.898 27 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 27 A C 2.428 180.011 177.584 -0.003 0.000 1.181 27 A CA 1.917 53.967 52.037 0.021 0.000 0.620 27 A CB -0.691 18.320 19.000 0.017 0.000 0.819 27 A HN 0.352 nan 8.150 nan 0.000 0.442 28 V N -1.680 118.139 119.914 -0.157 0.000 2.548 28 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 28 V C 2.050 178.082 176.094 -0.103 0.000 1.055 28 V CA 1.797 63.970 62.300 -0.213 0.000 1.065 28 V CB -0.599 30.896 31.823 -0.546 0.000 0.681 28 V HN 0.732 nan 8.190 nan 0.000 0.462 29 W N -0.419 120.838 121.300 -0.072 0.000 2.418 29 W HA -0.029 4.631 4.660 -0.000 0.000 0.292 29 W C 2.481 179.026 176.519 0.044 0.000 1.213 29 W CA 1.797 59.143 57.345 0.003 0.000 1.283 29 W CB -0.677 28.775 29.460 -0.014 0.000 1.119 29 W HN 0.041 nan 8.180 nan 0.000 0.542 30 V N -0.385 119.670 119.914 0.234 0.000 2.343 30 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 30 V C 1.842 178.021 176.094 0.142 0.000 1.051 30 V CA 2.064 64.459 62.300 0.158 0.000 1.036 30 V CB -1.100 30.791 31.823 0.113 0.000 0.654 30 V HN 0.276 nan 8.190 nan 0.000 0.451 31 Y N -0.023 120.286 120.300 0.014 0.000 2.163 31 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 31 Y C 2.572 178.469 175.900 -0.005 0.000 1.136 31 Y CA 2.324 60.422 58.100 -0.004 0.000 1.147 31 Y CB -0.146 38.292 38.460 -0.037 0.000 0.987 31 Y HN 0.174 nan 8.280 nan 0.000 0.509 32 M N 0.067 119.697 119.600 0.050 0.000 2.149 32 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 32 M C 2.089 178.373 176.300 -0.026 0.000 1.064 32 M CA 2.197 57.451 55.300 -0.076 0.000 1.102 32 M CB -0.413 32.067 32.600 -0.200 0.000 1.369 32 M HN 0.443 nan 8.290 nan 0.000 0.408 33 A N -0.431 122.470 122.820 0.134 0.000 2.014 33 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 33 A C 1.943 179.720 177.584 0.323 0.000 1.163 33 A CA 1.923 54.196 52.037 0.393 0.000 0.652 33 A CB -0.713 18.485 19.000 0.330 0.000 0.808 33 A HN 0.718 nan 8.150 nan 0.000 0.449 34 T N -5.662 108.937 114.554 0.075 0.000 2.959 34 T HA 0.162 4.512 4.350 -0.000 0.000 0.254 34 T C 1.147 175.795 174.700 -0.087 0.000 1.003 34 T CA 0.165 62.284 62.100 0.032 0.000 0.950 34 T CB 0.280 69.159 68.868 0.018 0.000 1.090 34 T HN 0.240 nan 8.240 nan 0.000 0.503 35 Q N 0.838 120.472 119.800 -0.277 0.000 2.164 35 Q HA 0.431 4.771 4.340 -0.000 0.000 0.226 35 Q C 1.362 177.143 176.000 -0.364 0.000 0.813 35 Q CA 0.141 55.717 55.803 -0.379 0.000 0.978 35 Q CB 1.078 29.402 28.738 -0.690 0.000 1.149 35 Q HN 0.838 nan 8.270 nan 0.000 0.489 36 I N -4.753 115.642 120.570 -0.291 0.000 4.050 36 I HA 0.522 4.692 4.170 -0.000 0.000 0.327 36 I C 0.730 176.766 176.117 -0.135 0.000 1.473 36 I CA 0.156 61.332 61.300 -0.207 0.000 1.124 36 I CB 0.731 38.608 38.000 -0.204 0.000 1.129 36 I HN 0.050 nan 8.210 nan 0.000 0.428 37 G N 2.497 111.227 108.800 -0.115 0.000 2.137 37 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 37 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 37 G C 0.018 174.837 174.900 -0.135 0.000 1.002 37 G CA 0.019 45.063 45.100 -0.094 0.000 0.702 37 G HN 0.476 nan 8.290 nan 0.000 0.515 38 I N 0.616 121.069 120.570 -0.195 0.000 2.556 38 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 38 I C 0.765 176.668 176.117 -0.357 0.000 1.114 38 I CA -0.193 60.889 61.300 -0.363 0.000 1.418 38 I CB 0.960 38.603 38.000 -0.595 0.000 1.394 38 I HN 0.173 nan 8.210 nan 0.000 0.552 39 E N 5.875 125.884 120.200 -0.317 0.000 2.052 39 E HA 0.084 4.434 4.350 -0.000 0.000 0.283 39 E C -0.298 176.170 176.600 -0.220 0.000 1.071 39 E CA -0.013 56.278 56.400 -0.181 0.000 0.851 39 E CB 0.388 30.024 29.700 -0.106 0.000 1.066 39 E HN 0.380 nan 8.360 nan 0.000 0.396 40 W N 3.123 124.417 121.300 -0.010 0.000 2.863 40 W HA 0.140 4.800 4.660 0.000 0.000 0.258 40 W C 0.479 176.996 176.519 -0.003 0.000 1.298 40 W CA -0.117 57.227 57.345 -0.002 0.000 1.451 40 W CB 0.096 29.557 29.460 0.001 0.000 1.107 40 W HN 0.595 nan 8.180 nan 0.000 0.641 41 N N 0.683 119.493 118.700 0.183 0.000 2.696 41 N HA -0.140 4.600 4.740 -0.000 0.000 0.256 41 N C -2.171 173.404 175.510 0.108 0.000 1.031 41 N CA 0.567 53.681 53.050 0.106 0.000 0.730 41 N CB -0.715 37.810 38.487 0.064 0.000 0.894 41 N HN 0.041 nan 8.380 nan 0.000 0.544 42 P HA 0.132 nan 4.420 nan 0.000 0.275 42 P C -0.071 177.255 177.300 0.043 0.000 1.266 42 P CA -0.439 62.705 63.100 0.073 0.000 0.793 42 P CB 0.618 32.350 31.700 0.054 0.000 1.074 43 S N 0.501 116.216 115.700 0.026 0.000 2.560 43 S HA 0.088 4.558 4.470 -0.000 0.000 0.284 43 S C -1.361 173.248 174.600 0.015 0.000 1.327 43 S CA -0.949 57.261 58.200 0.017 0.000 1.055 43 S CB -0.369 62.836 63.200 0.009 0.000 0.868 43 S HN 0.253 nan 8.310 nan 0.000 0.506 44 P HA 0.025 nan 4.420 nan 0.000 0.226 44 P C -0.052 177.255 177.300 0.010 0.000 1.153 44 P CA 0.228 63.335 63.100 0.012 0.000 0.777 44 P CB -0.129 31.577 31.700 0.009 0.000 0.794 45 V N 0.853 120.771 119.914 0.008 0.000 2.493 45 V HA 0.234 4.354 4.120 -0.000 0.000 0.292 45 V C 1.754 177.852 176.094 0.005 0.000 1.016 45 V CA 1.491 63.795 62.300 0.006 0.000 1.097 45 V CB -0.698 31.127 31.823 0.004 0.000 0.947 45 V HN 0.530 nan 8.190 nan 0.000 0.479 46 G N 4.519 113.323 108.800 0.006 0.000 2.162 46 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 46 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 46 G C 0.954 175.857 174.900 0.006 0.000 0.976 46 G CA 0.930 46.033 45.100 0.005 0.000 0.655 46 G HN 0.855 nan 8.290 nan 0.000 0.533 47 R N -1.476 119.029 120.500 0.009 0.000 2.562 47 R HA 0.428 4.768 4.340 -0.000 0.000 0.191 47 R C 0.278 176.586 176.300 0.014 0.000 0.835 47 R CA 0.652 56.758 56.100 0.010 0.000 1.036 47 R CB 0.446 30.752 30.300 0.010 0.000 1.437 47 R HN 0.318 nan 8.270 nan 0.000 0.654 48 V N 2.511 122.434 119.914 0.015 0.000 2.481 48 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 48 V C -0.376 175.730 176.094 0.020 0.000 1.042 48 V CA -0.414 61.897 62.300 0.018 0.000 0.928 48 V CB 1.679 33.513 31.823 0.018 0.000 0.986 48 V HN 0.231 nan 8.190 nan 0.000 0.462 49 T N 6.481 121.049 114.554 0.022 0.000 2.727 49 T HA 0.370 4.720 4.350 -0.000 0.000 0.298 49 T C -2.164 172.556 174.700 0.034 0.000 0.942 49 T CA -0.750 61.365 62.100 0.025 0.000 0.997 49 T CB 0.824 69.706 68.868 0.022 0.000 0.917 49 T HN 0.519 nan 8.240 nan 0.000 0.487 50 P HA 0.241 nan 4.420 nan 0.000 0.267 50 P C -0.349 176.993 177.300 0.069 0.000 1.200 50 P CA -0.354 62.782 63.100 0.060 0.000 0.772 50 P CB 0.595 32.335 31.700 0.067 0.000 0.855 51 K N 1.564 122.021 120.400 0.096 0.000 2.422 51 K HA 0.203 4.523 4.320 -0.000 0.000 0.251 51 K C -0.440 176.246 176.600 0.144 0.000 0.933 51 K CA -0.713 55.629 56.287 0.092 0.000 0.798 51 K CB 1.374 33.919 32.500 0.074 0.000 1.238 51 K HN 0.308 nan 8.250 nan 0.000 0.428 52 E N 3.604 123.849 120.200 0.076 0.000 2.502 52 E HA -0.129 4.221 4.350 -0.000 0.000 0.261 52 E C 0.198 176.839 176.600 0.068 0.000 0.974 52 E CA 0.614 57.016 56.400 0.004 0.000 0.936 52 E CB 0.292 29.951 29.700 -0.069 0.000 0.926 52 E HN 0.738 nan 8.360 nan 0.000 0.459 53 W N 3.183 124.484 121.300 0.001 0.000 2.782 53 W HA 0.198 4.858 4.660 -0.000 0.000 0.268 53 W C 0.700 177.220 176.519 0.001 0.000 1.043 53 W CA -0.498 56.848 57.345 0.001 0.000 1.387 53 W CB 0.016 29.477 29.460 0.002 0.000 0.904 53 W HN 0.285 nan 8.180 nan 0.000 0.625 54 R N 0.000 119.925 120.500 -0.958 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.523 56.100 -0.961 0.000 0.921 54 R CB 0.000 29.544 30.300 -1.261 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535