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 2eik_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 0.000 177.582 177.584 -0.003 0.000 1.274 6 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 6 A CB 0.000 19.000 19.000 0.000 0.000 0.831 7 P HA 0.356 nan 4.420 nan 0.000 0.266 7 P C -0.677 176.606 177.300 -0.028 0.000 1.215 7 P CA 0.315 63.398 63.100 -0.028 0.000 0.763 7 P CB 0.670 32.334 31.700 -0.060 0.000 0.806 8 D N 1.725 122.121 120.400 -0.007 0.000 2.469 8 D HA -0.016 4.624 4.640 -0.000 0.000 0.278 8 D C 1.039 177.319 176.300 -0.033 0.000 1.231 8 D CA -0.689 53.311 54.000 -0.000 0.000 1.075 8 D CB -0.125 40.690 40.800 0.024 0.000 1.121 8 D HN 0.267 nan 8.370 nan 0.000 0.571 9 F N 0.122 119.947 119.950 -0.208 0.000 2.126 9 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 9 F C 2.303 178.024 175.800 -0.132 0.000 1.096 9 F CA 1.819 59.731 58.000 -0.146 0.000 1.255 9 F CB -0.091 38.748 39.000 -0.269 0.000 0.997 9 F HN 0.270 nan 8.300 nan 0.000 0.479 10 H N -0.305 118.942 119.070 0.295 0.000 2.389 10 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 10 H C 1.841 177.176 175.328 0.011 0.000 1.081 10 H CA 1.477 57.631 56.048 0.176 0.000 1.345 10 H CB -0.829 29.038 29.762 0.175 0.000 1.393 10 H HN 0.336 nan 8.280 nan 0.000 0.520 11 D N 1.282 121.706 120.400 0.041 0.000 2.097 11 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 11 D C 2.080 178.282 176.300 -0.164 0.000 0.989 11 D CA 0.964 54.942 54.000 -0.037 0.000 0.827 11 D CB 0.024 40.800 40.800 -0.040 0.000 0.966 11 D HN 0.383 nan 8.370 nan 0.000 0.456 12 K N -0.432 119.772 120.400 -0.326 0.000 2.031 12 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 12 K C 1.606 177.736 176.600 -0.783 0.000 1.049 12 K CA 1.000 56.900 56.287 -0.646 0.000 0.939 12 K CB -0.029 31.853 32.500 -1.030 0.000 0.717 12 K HN 0.234 nan 8.250 nan 0.000 0.438 13 Y N -0.716 119.360 120.300 -0.373 0.000 2.445 13 Y HA 0.244 4.794 4.550 -0.000 0.000 0.247 13 Y C 2.066 177.868 175.900 -0.163 0.000 1.129 13 Y CA -0.223 57.659 58.100 -0.364 0.000 1.251 13 Y CB -0.195 37.821 38.460 -0.740 0.000 1.176 13 Y HN 0.060 nan 8.280 nan 0.000 0.522 14 G N 1.437 110.267 108.800 0.050 0.000 2.553 14 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 14 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 14 G C 1.627 176.582 174.900 0.091 0.000 1.195 14 G CA 1.605 46.787 45.100 0.136 0.000 0.779 14 G HN 0.334 nan 8.290 nan 0.000 0.577 15 N N 1.322 120.049 118.700 0.045 0.000 2.149 15 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 15 N C 2.517 178.054 175.510 0.046 0.000 1.019 15 N CA 1.381 54.453 53.050 0.036 0.000 0.857 15 N CB -0.392 38.102 38.487 0.011 0.000 0.997 15 N HN 0.378 nan 8.380 nan 0.000 0.426 16 A N 1.162 124.013 122.820 0.051 0.000 1.873 16 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 16 A C 2.604 180.232 177.584 0.072 0.000 1.186 16 A CA 1.031 53.103 52.037 0.059 0.000 0.616 16 A CB -0.793 18.252 19.000 0.074 0.000 0.823 16 A HN 0.080 nan 8.150 nan 0.000 0.442 17 V N -0.124 119.849 119.914 0.097 0.000 2.287 17 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 17 V C 2.522 178.676 176.094 0.099 0.000 1.053 17 V CA 2.094 64.462 62.300 0.112 0.000 1.027 17 V CB -0.810 31.121 31.823 0.179 0.000 0.646 17 V HN 0.591 nan 8.190 nan 0.000 0.447 18 L N 0.601 121.880 121.223 0.093 0.000 2.017 18 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 18 L C 2.426 179.339 176.870 0.071 0.000 1.073 18 L CA 2.481 57.368 54.840 0.078 0.000 0.745 18 L CB -0.998 41.100 42.059 0.064 0.000 0.894 18 L HN 0.231 nan 8.230 nan 0.000 0.432 19 A N -0.944 121.915 122.820 0.064 0.000 1.855 19 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 19 A C 2.398 180.028 177.584 0.076 0.000 1.191 19 A CA 2.197 54.271 52.037 0.061 0.000 0.613 19 A CB -1.173 17.856 19.000 0.048 0.000 0.829 19 A HN 0.630 nan 8.150 nan 0.000 0.442 20 S N -0.423 115.323 115.700 0.076 0.000 2.428 20 S HA 0.062 4.532 4.470 -0.000 0.000 0.230 20 S C 1.964 176.645 174.600 0.136 0.000 1.014 20 S CA 1.044 59.298 58.200 0.089 0.000 0.957 20 S CB -0.904 62.327 63.200 0.051 0.000 0.784 20 S HN 0.681 nan 8.310 nan 0.000 0.499 21 G N 1.811 110.687 108.800 0.126 0.000 2.404 21 G HA2 0.069 4.029 3.960 -0.000 0.000 0.215 21 G HA3 0.069 4.029 3.960 -0.000 0.000 0.215 21 G C 1.655 176.677 174.900 0.203 0.000 1.174 21 G CA 0.725 45.928 45.100 0.172 0.000 0.780 21 G HN 0.712 nan 8.290 nan 0.000 0.537 22 A N 0.118 123.019 122.820 0.136 0.000 1.902 22 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 22 A C 2.520 180.175 177.584 0.118 0.000 1.181 22 A CA 2.422 54.523 52.037 0.107 0.000 0.623 22 A CB -0.918 18.123 19.000 0.069 0.000 0.818 22 A HN 0.295 nan 8.150 nan 0.000 0.443 23 T N -0.779 113.855 114.554 0.133 0.000 2.708 23 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 23 T C 1.623 176.428 174.700 0.175 0.000 1.037 23 T CA 1.620 63.798 62.100 0.131 0.000 1.146 23 T CB -0.402 68.538 68.868 0.121 0.000 0.865 23 T HN 0.491 nan 8.240 nan 0.000 0.435 24 F N 1.208 121.200 119.950 0.069 0.000 2.095 24 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 24 F C 2.653 178.530 175.800 0.128 0.000 1.104 24 F CA 0.843 58.890 58.000 0.078 0.000 1.232 24 F CB -1.043 37.997 39.000 0.067 0.000 0.987 24 F HN 0.234 nan 8.300 nan 0.000 0.475 25 C N -0.129 119.213 119.300 0.070 0.000 2.413 25 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 25 C C 2.811 177.882 174.990 0.135 0.000 1.228 25 C CA 1.668 60.733 59.018 0.079 0.000 1.731 25 C CB -1.329 26.495 27.740 0.139 0.000 2.042 25 C HN 0.413 nan 8.230 nan 0.000 0.468 26 V N 1.441 121.407 119.914 0.086 0.000 2.343 26 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 26 V C 2.830 178.981 176.094 0.096 0.000 1.051 26 V CA 2.278 64.632 62.300 0.089 0.000 1.036 26 V CB -1.335 30.522 31.823 0.057 0.000 0.654 26 V HN 0.718 nan 8.190 nan 0.000 0.451 27 A N -0.436 122.411 122.820 0.046 0.000 1.845 27 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 27 A C 2.469 180.063 177.584 0.016 0.000 1.195 27 A CA 2.201 54.258 52.037 0.034 0.000 0.616 27 A CB -0.960 18.053 19.000 0.022 0.000 0.832 27 A HN 0.352 nan 8.150 nan 0.000 0.443 28 V N -1.722 118.110 119.914 -0.137 0.000 2.490 28 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 28 V C 2.089 178.120 176.094 -0.105 0.000 1.061 28 V CA 2.045 64.225 62.300 -0.199 0.000 1.064 28 V CB -0.607 30.892 31.823 -0.539 0.000 0.670 28 V HN 0.729 nan 8.190 nan 0.000 0.461 29 W N -0.568 120.695 121.300 -0.063 0.000 2.409 29 W HA -0.028 4.632 4.660 -0.000 0.000 0.299 29 W C 2.485 179.033 176.519 0.048 0.000 1.203 29 W CA 1.819 59.166 57.345 0.004 0.000 1.298 29 W CB -0.607 28.844 29.460 -0.014 0.000 1.127 29 W HN 0.025 nan 8.180 nan 0.000 0.528 30 V N -0.303 119.756 119.914 0.242 0.000 2.343 30 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 30 V C 1.845 178.022 176.094 0.138 0.000 1.051 30 V CA 2.094 64.491 62.300 0.161 0.000 1.036 30 V CB -1.146 30.748 31.823 0.118 0.000 0.654 30 V HN 0.267 nan 8.190 nan 0.000 0.451 31 Y N 0.000 120.314 120.300 0.022 0.000 2.114 31 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 31 Y C 2.609 178.510 175.900 0.002 0.000 1.143 31 Y CA 2.445 60.547 58.100 0.002 0.000 1.135 31 Y CB -0.211 38.231 38.460 -0.031 0.000 0.980 31 Y HN 0.162 nan 8.280 nan 0.000 0.499 32 M N 0.044 119.676 119.600 0.053 0.000 2.108 32 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 32 M C 2.084 178.383 176.300 -0.002 0.000 1.066 32 M CA 2.270 57.539 55.300 -0.052 0.000 1.107 32 M CB -0.479 32.033 32.600 -0.147 0.000 1.356 32 M HN 0.456 nan 8.290 nan 0.000 0.406 33 A N -0.644 122.267 122.820 0.152 0.000 2.067 33 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 33 A C 1.864 179.638 177.584 0.318 0.000 1.156 33 A CA 1.828 54.104 52.037 0.397 0.000 0.683 33 A CB -0.658 18.562 19.000 0.368 0.000 0.808 33 A HN 0.721 nan 8.150 nan 0.000 0.455 34 T N -5.748 108.850 114.554 0.074 0.000 3.016 34 T HA 0.163 4.513 4.350 -0.000 0.000 0.271 34 T C 1.047 175.685 174.700 -0.104 0.000 0.968 34 T CA 0.035 62.151 62.100 0.026 0.000 0.891 34 T CB 0.253 69.130 68.868 0.016 0.000 1.149 34 T HN 0.224 nan 8.240 nan 0.000 0.524 35 Q N 1.003 120.620 119.800 -0.305 0.000 2.189 35 Q HA 0.426 4.766 4.340 -0.000 0.000 0.223 35 Q C 1.413 177.187 176.000 -0.376 0.000 0.828 35 Q CA 0.166 55.720 55.803 -0.415 0.000 0.967 35 Q CB 0.941 29.206 28.738 -0.788 0.000 1.139 35 Q HN 0.852 nan 8.270 nan 0.000 0.497 36 I N -4.632 115.764 120.570 -0.290 0.000 4.009 36 I HA 0.529 4.699 4.170 -0.000 0.000 0.331 36 I C 0.752 176.795 176.117 -0.123 0.000 1.462 36 I CA 0.135 61.323 61.300 -0.187 0.000 1.117 36 I CB 0.587 38.487 38.000 -0.167 0.000 1.091 36 I HN 0.052 nan 8.210 nan 0.000 0.410 37 G N 2.292 111.027 108.800 -0.108 0.000 2.132 37 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.234 37 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.234 37 G C 0.064 174.884 174.900 -0.133 0.000 0.989 37 G CA -0.051 44.994 45.100 -0.092 0.000 0.676 37 G HN 0.469 nan 8.290 nan 0.000 0.522 38 I N 0.881 121.337 120.570 -0.190 0.000 2.533 38 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 38 I C 0.678 176.564 176.117 -0.385 0.000 1.109 38 I CA -0.118 60.965 61.300 -0.361 0.000 1.412 38 I CB 0.970 38.624 38.000 -0.576 0.000 1.396 38 I HN 0.151 nan 8.210 nan 0.000 0.543 39 E N 6.162 126.162 120.200 -0.333 0.000 2.044 39 E HA 0.099 4.449 4.350 -0.000 0.000 0.282 39 E C -0.177 176.275 176.600 -0.247 0.000 1.031 39 E CA -0.116 56.166 56.400 -0.196 0.000 0.824 39 E CB 0.427 30.064 29.700 -0.104 0.000 1.076 39 E HN 0.381 nan 8.360 nan 0.000 0.395 40 W N 3.262 124.557 121.300 -0.009 0.000 2.658 40 W HA 0.087 4.747 4.660 -0.000 0.000 0.263 40 W C 0.511 177.028 176.519 -0.004 0.000 1.274 40 W CA 0.201 57.544 57.345 -0.003 0.000 1.343 40 W CB 0.006 29.465 29.460 -0.000 0.000 1.106 40 W HN 0.633 nan 8.180 nan 0.000 0.615 41 N N 0.479 119.289 118.700 0.184 0.000 2.671 41 N HA -0.141 4.599 4.740 -0.000 0.000 0.261 41 N C -2.179 173.398 175.510 0.113 0.000 1.053 41 N CA 0.481 53.596 53.050 0.108 0.000 0.732 41 N CB -0.670 37.853 38.487 0.059 0.000 0.887 41 N HN 0.016 nan 8.380 nan 0.000 0.546 42 P HA 0.157 nan 4.420 nan 0.000 0.275 42 P C -0.177 177.149 177.300 0.043 0.000 1.266 42 P CA -0.508 62.636 63.100 0.073 0.000 0.793 42 P CB 0.672 32.405 31.700 0.054 0.000 1.074 43 S N 0.149 115.865 115.700 0.026 0.000 2.549 43 S HA 0.100 4.570 4.470 -0.000 0.000 0.286 43 S C -1.478 173.130 174.600 0.014 0.000 1.314 43 S CA -0.873 57.337 58.200 0.016 0.000 1.062 43 S CB -0.363 62.842 63.200 0.009 0.000 0.865 43 S HN 0.222 nan 8.310 nan 0.000 0.498 44 P HA 0.034 nan 4.420 nan 0.000 0.225 44 P C -0.177 177.129 177.300 0.009 0.000 1.156 44 P CA 0.161 63.268 63.100 0.011 0.000 0.787 44 P CB -0.030 31.674 31.700 0.008 0.000 0.802 45 V N 0.880 120.799 119.914 0.007 0.000 2.555 45 V HA 0.071 4.191 4.120 -0.000 0.000 0.299 45 V C 1.836 177.933 176.094 0.005 0.000 1.012 45 V CA 1.850 64.153 62.300 0.006 0.000 1.180 45 V CB -1.007 30.818 31.823 0.003 0.000 0.887 45 V HN 0.587 nan 8.190 nan 0.000 0.476 46 G N 5.124 113.927 108.800 0.006 0.000 2.212 46 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.266 46 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.266 46 G C 0.921 175.825 174.900 0.006 0.000 0.978 46 G CA 0.975 46.078 45.100 0.005 0.000 0.632 46 G HN 0.939 nan 8.290 nan 0.000 0.537 47 R N -1.105 119.400 120.500 0.008 0.000 2.342 47 R HA 0.591 4.931 4.340 -0.000 0.000 0.204 47 R C 0.520 176.828 176.300 0.013 0.000 0.882 47 R CA 0.515 56.620 56.100 0.010 0.000 1.041 47 R CB 0.395 30.701 30.300 0.010 0.000 1.188 47 R HN 0.372 nan 8.270 nan 0.000 0.598 48 V N 2.194 122.116 119.914 0.015 0.000 2.483 48 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 48 V C -0.470 175.636 176.094 0.020 0.000 1.035 48 V CA -0.694 61.617 62.300 0.018 0.000 0.896 48 V CB 1.794 33.628 31.823 0.018 0.000 0.986 48 V HN 0.257 nan 8.190 nan 0.000 0.447 49 T N 6.091 120.658 114.554 0.023 0.000 2.738 49 T HA 0.367 4.717 4.350 -0.000 0.000 0.298 49 T C -2.271 172.450 174.700 0.035 0.000 0.962 49 T CA -0.916 61.200 62.100 0.026 0.000 0.972 49 T CB 0.741 69.622 68.868 0.023 0.000 0.928 49 T HN 0.496 nan 8.240 nan 0.000 0.474 50 P HA 0.177 nan 4.420 nan 0.000 0.262 50 P C -0.286 177.057 177.300 0.072 0.000 1.182 50 P CA -0.132 63.005 63.100 0.061 0.000 0.761 50 P CB 0.526 32.266 31.700 0.065 0.000 0.795 51 K N 2.154 122.610 120.400 0.095 0.000 2.318 51 K HA 0.214 4.534 4.320 -0.000 0.000 0.249 51 K C -0.249 176.438 176.600 0.144 0.000 0.942 51 K CA -0.751 55.591 56.287 0.092 0.000 0.808 51 K CB 1.184 33.728 32.500 0.073 0.000 1.189 51 K HN 0.303 nan 8.250 nan 0.000 0.428 52 E N 3.502 123.750 120.200 0.081 0.000 2.452 52 E HA -0.116 4.234 4.350 -0.000 0.000 0.261 52 E C 0.238 176.890 176.600 0.087 0.000 0.987 52 E CA 0.479 56.891 56.400 0.020 0.000 0.926 52 E CB 0.317 29.979 29.700 -0.064 0.000 0.934 52 E HN 0.726 nan 8.360 nan 0.000 0.452 53 W N 3.427 124.728 121.300 0.001 0.000 3.097 53 W HA 0.206 4.866 4.660 -0.000 0.000 0.245 53 W C 0.792 177.311 176.519 0.001 0.000 1.120 53 W CA -0.468 56.877 57.345 0.001 0.000 1.468 53 W CB 0.012 29.473 29.460 0.002 0.000 0.851 53 W HN 0.280 nan 8.180 nan 0.000 0.692 54 R N 0.000 119.965 120.500 -0.891 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.640 56.100 -0.766 0.000 0.921 54 R CB 0.000 29.596 30.300 -1.174 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535