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 3ag1_1_K 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 0.000 177.576 177.584 -0.014 0.000 1.274 6 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 7 P HA 0.422 nan 4.420 nan 0.000 0.268 7 P C -0.694 176.576 177.300 -0.050 0.000 1.204 7 P CA 0.279 63.351 63.100 -0.046 0.000 0.768 7 P CB 0.815 32.467 31.700 -0.080 0.000 0.842 8 D N 0.725 121.105 120.400 -0.032 0.000 2.506 8 D HA 0.028 4.668 4.640 -0.000 0.000 0.272 8 D C 1.017 177.271 176.300 -0.075 0.000 1.214 8 D CA -0.820 53.169 54.000 -0.018 0.000 1.067 8 D CB -0.008 40.811 40.800 0.032 0.000 1.117 8 D HN 0.276 nan 8.370 nan 0.000 0.578 9 F N 0.026 119.835 119.950 -0.234 0.000 2.147 9 F HA -0.320 4.207 4.527 -0.000 0.000 0.301 9 F C 2.082 177.738 175.800 -0.241 0.000 1.084 9 F CA 1.936 59.809 58.000 -0.212 0.000 1.268 9 F CB 0.047 38.872 39.000 -0.291 0.000 1.009 9 F HN 0.330 nan 8.300 nan 0.000 0.486 10 H N -0.845 118.384 119.070 0.264 0.000 2.415 10 H HA -0.050 4.506 4.556 -0.000 0.000 0.297 10 H C 1.830 177.168 175.328 0.017 0.000 1.048 10 H CA 1.240 57.400 56.048 0.187 0.000 1.365 10 H CB -0.658 29.208 29.762 0.173 0.000 1.421 10 H HN 0.328 nan 8.280 nan 0.000 0.533 11 D N 1.461 121.882 120.400 0.034 0.000 2.117 11 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 11 D C 1.915 178.100 176.300 -0.192 0.000 0.987 11 D CA 1.004 54.974 54.000 -0.050 0.000 0.829 11 D CB 0.113 40.881 40.800 -0.053 0.000 0.961 11 D HN 0.429 nan 8.370 nan 0.000 0.460 12 K N -0.511 119.648 120.400 -0.402 0.000 2.137 12 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 12 K C 1.337 177.438 176.600 -0.832 0.000 1.052 12 K CA 0.741 56.587 56.287 -0.737 0.000 0.961 12 K CB 0.147 31.914 32.500 -1.223 0.000 0.741 12 K HN 0.237 nan 8.250 nan 0.000 0.452 13 Y N -0.409 119.706 120.300 -0.308 0.000 2.426 13 Y HA 0.247 4.797 4.550 -0.000 0.000 0.249 13 Y C 2.159 178.001 175.900 -0.098 0.000 1.103 13 Y CA -0.351 57.569 58.100 -0.300 0.000 1.256 13 Y CB -0.261 37.808 38.460 -0.651 0.000 1.208 13 Y HN 0.034 nan 8.280 nan 0.000 0.519 14 G N 1.230 110.099 108.800 0.115 0.000 2.529 14 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 14 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 14 G C 1.647 176.615 174.900 0.113 0.000 1.177 14 G CA 1.564 46.767 45.100 0.173 0.000 0.773 14 G HN 0.297 nan 8.290 nan 0.000 0.573 15 N N 1.083 119.823 118.700 0.067 0.000 2.188 15 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 15 N C 2.515 178.059 175.510 0.057 0.000 1.018 15 N CA 1.217 54.297 53.050 0.050 0.000 0.858 15 N CB -0.367 38.134 38.487 0.025 0.000 0.989 15 N HN 0.345 nan 8.380 nan 0.000 0.426 16 A N 0.805 123.664 122.820 0.064 0.000 1.929 16 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 16 A C 2.515 180.142 177.584 0.073 0.000 1.176 16 A CA 0.926 53.002 52.037 0.064 0.000 0.628 16 A CB -0.605 18.441 19.000 0.076 0.000 0.816 16 A HN 0.081 nan 8.150 nan 0.000 0.444 17 V N -0.185 119.789 119.914 0.099 0.000 2.358 17 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 17 V C 2.483 178.635 176.094 0.097 0.000 1.047 17 V CA 1.875 64.239 62.300 0.108 0.000 1.035 17 V CB -0.759 31.165 31.823 0.169 0.000 0.658 17 V HN 0.586 nan 8.190 nan 0.000 0.452 18 L N 0.824 122.102 121.223 0.092 0.000 2.012 18 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 18 L C 2.376 179.288 176.870 0.070 0.000 1.073 18 L CA 2.544 57.430 54.840 0.076 0.000 0.748 18 L CB -0.875 41.222 42.059 0.064 0.000 0.891 18 L HN 0.225 nan 8.230 nan 0.000 0.431 19 A N -1.315 121.544 122.820 0.064 0.000 1.898 19 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 19 A C 2.434 180.062 177.584 0.074 0.000 1.183 19 A CA 1.619 53.691 52.037 0.059 0.000 0.622 19 A CB -0.936 18.093 19.000 0.047 0.000 0.824 19 A HN 0.613 nan 8.150 nan 0.000 0.444 20 S N -0.644 115.100 115.700 0.075 0.000 2.446 20 S HA 0.128 4.598 4.470 -0.000 0.000 0.225 20 S C 2.014 176.693 174.600 0.132 0.000 1.016 20 S CA 1.098 59.350 58.200 0.087 0.000 0.943 20 S CB -0.791 62.440 63.200 0.053 0.000 0.786 20 S HN 0.600 nan 8.310 nan 0.000 0.508 21 G N 1.809 110.682 108.800 0.122 0.000 2.446 21 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 21 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 21 G C 1.689 176.707 174.900 0.198 0.000 1.168 21 G CA 0.970 46.174 45.100 0.172 0.000 0.771 21 G HN 0.789 nan 8.290 nan 0.000 0.551 22 A N -0.030 122.867 122.820 0.130 0.000 1.898 22 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 22 A C 2.532 180.180 177.584 0.108 0.000 1.181 22 A CA 2.418 54.513 52.037 0.096 0.000 0.620 22 A CB -0.951 18.085 19.000 0.061 0.000 0.819 22 A HN 0.296 nan 8.150 nan 0.000 0.442 23 T N -0.697 113.932 114.554 0.124 0.000 2.708 23 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 23 T C 1.616 176.419 174.700 0.171 0.000 1.037 23 T CA 1.669 63.844 62.100 0.125 0.000 1.146 23 T CB -0.408 68.529 68.868 0.115 0.000 0.865 23 T HN 0.482 nan 8.240 nan 0.000 0.435 24 F N 1.226 121.212 119.950 0.060 0.000 2.069 24 F HA -0.166 4.361 4.527 0.000 0.000 0.298 24 F C 2.690 178.561 175.800 0.118 0.000 1.113 24 F CA 1.036 59.080 58.000 0.072 0.000 1.214 24 F CB -1.094 37.944 39.000 0.063 0.000 0.978 24 F HN 0.247 nan 8.300 nan 0.000 0.474 25 C N 0.003 119.311 119.300 0.014 0.000 2.413 25 C HA -0.168 4.292 4.460 -0.000 0.000 0.278 25 C C 2.791 177.815 174.990 0.057 0.000 1.224 25 C CA 1.681 60.696 59.018 -0.005 0.000 1.732 25 C CB -1.346 26.447 27.740 0.088 0.000 2.050 25 C HN 0.428 nan 8.230 nan 0.000 0.463 26 V N 1.800 121.741 119.914 0.046 0.000 2.282 26 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 26 V C 2.894 179.031 176.094 0.072 0.000 1.057 26 V CA 2.560 64.898 62.300 0.063 0.000 1.032 26 V CB -1.498 30.351 31.823 0.042 0.000 0.645 26 V HN 0.745 nan 8.190 nan 0.000 0.447 27 A N -0.554 122.279 122.820 0.022 0.000 1.858 27 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 27 A C 2.465 180.049 177.584 0.001 0.000 1.190 27 A CA 2.078 54.128 52.037 0.021 0.000 0.617 27 A CB -0.842 18.164 19.000 0.011 0.000 0.827 27 A HN 0.399 nan 8.150 nan 0.000 0.443 28 V N -1.649 118.175 119.914 -0.151 0.000 2.515 28 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 28 V C 2.053 178.104 176.094 -0.073 0.000 1.058 28 V CA 1.932 64.119 62.300 -0.189 0.000 1.064 28 V CB -0.643 30.884 31.823 -0.492 0.000 0.675 28 V HN 0.715 nan 8.190 nan 0.000 0.461 29 W N -0.330 120.929 121.300 -0.068 0.000 2.381 29 W HA -0.025 4.635 4.660 -0.000 0.000 0.301 29 W C 2.507 179.053 176.519 0.044 0.000 1.205 29 W CA 1.910 59.256 57.345 0.001 0.000 1.285 29 W CB -0.704 28.745 29.460 -0.017 0.000 1.133 29 W HN 0.056 nan 8.180 nan 0.000 0.521 30 V N -0.404 119.638 119.914 0.214 0.000 2.343 30 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 30 V C 1.848 178.020 176.094 0.130 0.000 1.051 30 V CA 2.063 64.450 62.300 0.144 0.000 1.036 30 V CB -1.181 30.706 31.823 0.106 0.000 0.654 30 V HN 0.254 nan 8.190 nan 0.000 0.451 31 Y N -0.047 120.261 120.300 0.013 0.000 2.114 31 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 31 Y C 2.619 178.515 175.900 -0.006 0.000 1.143 31 Y CA 2.384 60.482 58.100 -0.004 0.000 1.135 31 Y CB -0.224 38.218 38.460 -0.029 0.000 0.980 31 Y HN 0.132 nan 8.280 nan 0.000 0.499 32 M N 0.043 119.662 119.600 0.032 0.000 2.106 32 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 32 M C 2.120 178.401 176.300 -0.032 0.000 1.068 32 M CA 2.304 57.555 55.300 -0.082 0.000 1.100 32 M CB -0.502 31.999 32.600 -0.164 0.000 1.351 32 M HN 0.484 nan 8.290 nan 0.000 0.404 33 A N -0.818 122.070 122.820 0.114 0.000 2.067 33 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 33 A C 1.888 179.661 177.584 0.314 0.000 1.156 33 A CA 1.827 54.084 52.037 0.366 0.000 0.683 33 A CB -0.652 18.531 19.000 0.305 0.000 0.808 33 A HN 0.713 nan 8.150 nan 0.000 0.455 34 T N -5.691 108.906 114.554 0.073 0.000 2.958 34 T HA 0.145 4.495 4.350 -0.000 0.000 0.256 34 T C 1.145 175.794 174.700 -0.085 0.000 0.983 34 T CA 0.144 62.260 62.100 0.026 0.000 0.924 34 T CB 0.220 69.090 68.868 0.004 0.000 1.136 34 T HN 0.222 nan 8.240 nan 0.000 0.506 35 Q N 0.928 120.567 119.800 -0.268 0.000 2.171 35 Q HA 0.427 4.767 4.340 -0.000 0.000 0.218 35 Q C 1.254 177.052 176.000 -0.338 0.000 0.822 35 Q CA 0.133 55.717 55.803 -0.364 0.000 0.987 35 Q CB 0.979 29.267 28.738 -0.749 0.000 1.144 35 Q HN 0.856 nan 8.270 nan 0.000 0.494 36 I N -4.884 115.531 120.570 -0.259 0.000 3.966 36 I HA 0.527 4.697 4.170 -0.000 0.000 0.324 36 I C 0.746 176.788 176.117 -0.126 0.000 1.517 36 I CA 0.027 61.215 61.300 -0.188 0.000 1.117 36 I CB 0.698 38.590 38.000 -0.179 0.000 1.190 36 I HN 0.038 nan 8.210 nan 0.000 0.466 37 G N 2.322 111.058 108.800 -0.107 0.000 2.137 37 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 37 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 37 G C 0.051 174.872 174.900 -0.131 0.000 1.002 37 G CA 0.047 45.093 45.100 -0.090 0.000 0.702 37 G HN 0.485 nan 8.290 nan 0.000 0.515 38 I N 0.703 121.158 120.570 -0.192 0.000 2.556 38 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 38 I C 0.717 176.594 176.117 -0.400 0.000 1.114 38 I CA -0.175 60.901 61.300 -0.375 0.000 1.418 38 I CB 0.942 38.579 38.000 -0.605 0.000 1.394 38 I HN 0.148 nan 8.210 nan 0.000 0.552 39 E N 6.028 126.019 120.200 -0.347 0.000 2.044 39 E HA 0.089 4.439 4.350 -0.000 0.000 0.282 39 E C -0.225 176.235 176.600 -0.233 0.000 1.031 39 E CA -0.055 56.228 56.400 -0.194 0.000 0.824 39 E CB 0.414 30.052 29.700 -0.102 0.000 1.076 39 E HN 0.383 nan 8.360 nan 0.000 0.395 40 W N 3.198 124.490 121.300 -0.013 0.000 2.576 40 W HA 0.093 4.753 4.660 0.000 0.000 0.270 40 W C 0.536 177.052 176.519 -0.005 0.000 1.255 40 W CA 0.147 57.489 57.345 -0.006 0.000 1.314 40 W CB 0.060 29.519 29.460 -0.003 0.000 1.101 40 W HN 0.608 nan 8.180 nan 0.000 0.595 41 N N 0.491 119.301 118.700 0.182 0.000 2.696 41 N HA -0.138 4.602 4.740 -0.000 0.000 0.256 41 N C -2.221 173.356 175.510 0.112 0.000 1.031 41 N CA 0.583 53.697 53.050 0.108 0.000 0.730 41 N CB -0.791 37.731 38.487 0.058 0.000 0.894 41 N HN 0.032 nan 8.380 nan 0.000 0.544 42 P HA 0.140 nan 4.420 nan 0.000 0.275 42 P C -0.162 177.164 177.300 0.044 0.000 1.266 42 P CA -0.455 62.689 63.100 0.074 0.000 0.793 42 P CB 0.566 32.299 31.700 0.054 0.000 1.074 43 S N 0.740 116.456 115.700 0.027 0.000 2.546 43 S HA 0.062 4.532 4.470 -0.000 0.000 0.290 43 S C -1.272 173.338 174.600 0.016 0.000 1.290 43 S CA -0.932 57.279 58.200 0.018 0.000 1.069 43 S CB -0.446 62.760 63.200 0.010 0.000 0.846 43 S HN 0.259 nan 8.310 nan 0.000 0.495 44 P HA 0.013 nan 4.420 nan 0.000 0.226 44 P C 0.030 177.336 177.300 0.011 0.000 1.153 44 P CA 0.212 63.320 63.100 0.013 0.000 0.777 44 P CB -0.132 31.575 31.700 0.011 0.000 0.794 45 V N 0.953 120.872 119.914 0.008 0.000 2.509 45 V HA 0.213 4.333 4.120 -0.000 0.000 0.297 45 V C 1.792 177.889 176.094 0.006 0.000 1.014 45 V CA 1.654 63.958 62.300 0.007 0.000 1.127 45 V CB -0.730 31.096 31.823 0.005 0.000 0.925 45 V HN 0.547 nan 8.190 nan 0.000 0.480 46 G N 4.590 113.395 108.800 0.007 0.000 2.179 46 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 46 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 46 G C 1.004 175.908 174.900 0.007 0.000 0.977 46 G CA 0.809 45.913 45.100 0.006 0.000 0.641 46 G HN 0.842 nan 8.290 nan 0.000 0.533 47 R N -1.057 119.448 120.500 0.009 0.000 2.444 47 R HA 0.471 4.811 4.340 -0.000 0.000 0.201 47 R C 0.301 176.609 176.300 0.014 0.000 0.861 47 R CA 0.639 56.745 56.100 0.010 0.000 1.034 47 R CB 0.453 30.759 30.300 0.010 0.000 1.347 47 R HN 0.320 nan 8.270 nan 0.000 0.659 48 V N 2.622 122.545 119.914 0.015 0.000 2.481 48 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 48 V C -0.355 175.751 176.094 0.020 0.000 1.042 48 V CA -0.404 61.907 62.300 0.018 0.000 0.928 48 V CB 1.702 33.537 31.823 0.019 0.000 0.986 48 V HN 0.236 nan 8.190 nan 0.000 0.462 49 T N 6.742 121.309 114.554 0.022 0.000 2.727 49 T HA 0.349 4.699 4.350 -0.000 0.000 0.298 49 T C -2.216 172.504 174.700 0.033 0.000 0.942 49 T CA -0.773 61.342 62.100 0.024 0.000 0.997 49 T CB 0.724 69.605 68.868 0.022 0.000 0.917 49 T HN 0.508 nan 8.240 nan 0.000 0.487 50 P HA 0.272 nan 4.420 nan 0.000 0.268 50 P C -0.268 177.070 177.300 0.065 0.000 1.205 50 P CA -0.299 62.835 63.100 0.056 0.000 0.771 50 P CB 0.634 32.372 31.700 0.063 0.000 0.858 51 K N 1.569 122.020 120.400 0.085 0.000 2.318 51 K HA 0.279 4.599 4.320 -0.000 0.000 0.249 51 K C -0.175 176.505 176.600 0.132 0.000 0.942 51 K CA -0.913 55.425 56.287 0.084 0.000 0.808 51 K CB 1.513 34.054 32.500 0.068 0.000 1.189 51 K HN 0.373 nan 8.250 nan 0.000 0.428 52 E N 2.254 122.497 120.200 0.072 0.000 2.502 52 E HA -0.114 4.236 4.350 -0.000 0.000 0.261 52 E C 0.293 176.929 176.600 0.059 0.000 0.974 52 E CA 0.524 56.927 56.400 0.005 0.000 0.936 52 E CB 0.345 29.998 29.700 -0.077 0.000 0.926 52 E HN 0.734 nan 8.360 nan 0.000 0.459 53 W N 3.069 124.370 121.300 0.001 0.000 2.904 53 W HA 0.231 4.891 4.660 -0.000 0.000 0.265 53 W C 0.773 177.293 176.519 0.001 0.000 1.138 53 W CA -0.526 56.820 57.345 0.001 0.000 1.455 53 W CB 0.104 29.565 29.460 0.001 0.000 0.924 53 W HN 0.257 nan 8.180 nan 0.000 0.619 54 R N 0.000 120.002 120.500 -0.831 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.639 56.100 -0.769 0.000 0.921 54 R CB 0.000 29.611 30.300 -1.148 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535