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 2eil_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 0.000 177.580 177.584 -0.007 0.000 1.274 6 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 6 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 7 P HA 0.363 nan 4.420 nan 0.000 0.266 7 P C -0.721 176.557 177.300 -0.036 0.000 1.215 7 P CA 0.303 63.383 63.100 -0.034 0.000 0.763 7 P CB 0.710 32.371 31.700 -0.065 0.000 0.806 8 D N 1.732 122.122 120.400 -0.016 0.000 2.478 8 D HA -0.011 4.629 4.640 -0.000 0.000 0.274 8 D C 1.035 177.310 176.300 -0.042 0.000 1.234 8 D CA -0.720 53.274 54.000 -0.010 0.000 1.069 8 D CB -0.089 40.718 40.800 0.012 0.000 1.113 8 D HN 0.262 nan 8.370 nan 0.000 0.571 9 F N 0.180 119.998 119.950 -0.220 0.000 2.095 9 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 9 F C 2.340 178.058 175.800 -0.138 0.000 1.104 9 F CA 1.854 59.759 58.000 -0.159 0.000 1.232 9 F CB -0.128 38.716 39.000 -0.260 0.000 0.987 9 F HN 0.276 nan 8.300 nan 0.000 0.475 10 H N -0.201 119.044 119.070 0.290 0.000 2.387 10 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 10 H C 1.862 177.195 175.328 0.008 0.000 1.090 10 H CA 1.539 57.689 56.048 0.170 0.000 1.332 10 H CB -0.836 29.026 29.762 0.168 0.000 1.386 10 H HN 0.359 nan 8.280 nan 0.000 0.516 11 D N 1.199 121.619 120.400 0.033 0.000 2.097 11 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 11 D C 2.081 178.281 176.300 -0.167 0.000 0.984 11 D CA 0.875 54.850 54.000 -0.042 0.000 0.826 11 D CB 0.040 40.815 40.800 -0.042 0.000 0.973 11 D HN 0.383 nan 8.370 nan 0.000 0.460 12 K N -0.306 119.892 120.400 -0.337 0.000 2.025 12 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 12 K C 1.633 177.789 176.600 -0.741 0.000 1.049 12 K CA 1.048 56.949 56.287 -0.643 0.000 0.933 12 K CB -0.033 31.826 32.500 -1.069 0.000 0.714 12 K HN 0.233 nan 8.250 nan 0.000 0.438 13 Y N -0.704 119.381 120.300 -0.358 0.000 2.445 13 Y HA 0.250 4.800 4.550 -0.000 0.000 0.247 13 Y C 2.093 177.886 175.900 -0.179 0.000 1.129 13 Y CA -0.222 57.662 58.100 -0.360 0.000 1.251 13 Y CB -0.336 37.693 38.460 -0.719 0.000 1.176 13 Y HN 0.055 nan 8.280 nan 0.000 0.522 14 G N 1.569 110.396 108.800 0.045 0.000 2.599 14 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 14 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 14 G C 1.638 176.588 174.900 0.083 0.000 1.193 14 G CA 1.685 46.858 45.100 0.122 0.000 0.778 14 G HN 0.331 nan 8.290 nan 0.000 0.589 15 N N 1.380 120.106 118.700 0.043 0.000 2.104 15 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 15 N C 2.531 178.067 175.510 0.044 0.000 1.024 15 N CA 1.510 54.581 53.050 0.035 0.000 0.853 15 N CB -0.514 37.981 38.487 0.014 0.000 1.008 15 N HN 0.383 nan 8.380 nan 0.000 0.424 16 A N 1.246 124.095 122.820 0.048 0.000 1.858 16 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 16 A C 2.628 180.248 177.584 0.060 0.000 1.190 16 A CA 1.335 53.404 52.037 0.053 0.000 0.617 16 A CB -0.918 18.123 19.000 0.068 0.000 0.827 16 A HN 0.095 nan 8.150 nan 0.000 0.443 17 V N -0.210 119.751 119.914 0.078 0.000 2.332 17 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 17 V C 2.526 178.673 176.094 0.088 0.000 1.055 17 V CA 2.107 64.462 62.300 0.092 0.000 1.038 17 V CB -0.802 31.111 31.823 0.150 0.000 0.651 17 V HN 0.587 nan 8.190 nan 0.000 0.450 18 L N 0.550 121.823 121.223 0.084 0.000 2.017 18 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 18 L C 2.441 179.351 176.870 0.067 0.000 1.073 18 L CA 2.444 57.327 54.840 0.072 0.000 0.745 18 L CB -1.061 41.034 42.059 0.060 0.000 0.894 18 L HN 0.231 nan 8.230 nan 0.000 0.432 19 A N -0.816 122.039 122.820 0.059 0.000 1.845 19 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 19 A C 2.395 180.022 177.584 0.071 0.000 1.195 19 A CA 2.413 54.484 52.037 0.057 0.000 0.616 19 A CB -1.277 17.750 19.000 0.045 0.000 0.832 19 A HN 0.636 nan 8.150 nan 0.000 0.443 20 S N -0.535 115.206 115.700 0.069 0.000 2.453 20 S HA 0.087 4.557 4.470 -0.000 0.000 0.231 20 S C 1.880 176.556 174.600 0.126 0.000 1.005 20 S CA 1.046 59.295 58.200 0.082 0.000 0.949 20 S CB -0.756 62.471 63.200 0.045 0.000 0.774 20 S HN 0.695 nan 8.310 nan 0.000 0.510 21 G N 1.721 110.591 108.800 0.118 0.000 2.394 21 G HA2 0.138 4.098 3.960 -0.000 0.000 0.214 21 G HA3 0.138 4.098 3.960 -0.000 0.000 0.214 21 G C 1.657 176.675 174.900 0.196 0.000 1.176 21 G CA 0.585 45.783 45.100 0.162 0.000 0.786 21 G HN 0.697 nan 8.290 nan 0.000 0.533 22 A N 0.330 123.228 122.820 0.131 0.000 1.902 22 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 22 A C 2.524 180.178 177.584 0.117 0.000 1.181 22 A CA 2.495 54.594 52.037 0.103 0.000 0.623 22 A CB -1.013 18.027 19.000 0.066 0.000 0.818 22 A HN 0.293 nan 8.150 nan 0.000 0.443 23 T N -0.711 113.921 114.554 0.130 0.000 2.708 23 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 23 T C 1.625 176.429 174.700 0.173 0.000 1.037 23 T CA 1.637 63.814 62.100 0.128 0.000 1.146 23 T CB -0.415 68.523 68.868 0.117 0.000 0.865 23 T HN 0.497 nan 8.240 nan 0.000 0.435 24 F N 1.253 121.243 119.950 0.066 0.000 2.075 24 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 24 F C 2.670 178.546 175.800 0.126 0.000 1.113 24 F CA 0.836 58.881 58.000 0.076 0.000 1.218 24 F CB -1.087 37.952 39.000 0.065 0.000 0.984 24 F HN 0.231 nan 8.300 nan 0.000 0.472 25 C N -0.032 119.304 119.300 0.060 0.000 2.388 25 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 25 C C 2.827 177.889 174.990 0.120 0.000 1.210 25 C CA 1.735 60.788 59.018 0.059 0.000 1.743 25 C CB -1.343 26.477 27.740 0.133 0.000 2.047 25 C HN 0.429 nan 8.230 nan 0.000 0.458 26 V N 1.408 121.370 119.914 0.080 0.000 2.332 26 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 26 V C 2.817 178.966 176.094 0.093 0.000 1.055 26 V CA 2.362 64.712 62.300 0.084 0.000 1.038 26 V CB -1.319 30.536 31.823 0.052 0.000 0.651 26 V HN 0.730 nan 8.190 nan 0.000 0.450 27 A N -0.586 122.260 122.820 0.043 0.000 1.858 27 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 27 A C 2.463 180.055 177.584 0.014 0.000 1.190 27 A CA 2.170 54.225 52.037 0.032 0.000 0.617 27 A CB -0.914 18.098 19.000 0.020 0.000 0.827 27 A HN 0.353 nan 8.150 nan 0.000 0.443 28 V N -1.712 118.122 119.914 -0.132 0.000 2.515 28 V HA -0.214 3.905 4.120 -0.000 0.000 0.250 28 V C 2.096 178.132 176.094 -0.096 0.000 1.058 28 V CA 2.005 64.191 62.300 -0.189 0.000 1.064 28 V CB -0.606 30.899 31.823 -0.530 0.000 0.675 28 V HN 0.736 nan 8.190 nan 0.000 0.461 29 W N -0.557 120.704 121.300 -0.064 0.000 2.409 29 W HA -0.028 4.632 4.660 -0.000 0.000 0.299 29 W C 2.475 179.019 176.519 0.041 0.000 1.203 29 W CA 1.784 59.129 57.345 -0.000 0.000 1.298 29 W CB -0.684 28.766 29.460 -0.017 0.000 1.127 29 W HN 0.024 nan 8.180 nan 0.000 0.528 30 V N -0.314 119.739 119.914 0.233 0.000 2.343 30 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 30 V C 1.836 178.007 176.094 0.129 0.000 1.051 30 V CA 2.076 64.467 62.300 0.152 0.000 1.036 30 V CB -1.131 30.759 31.823 0.113 0.000 0.654 30 V HN 0.275 nan 8.190 nan 0.000 0.451 31 Y N -0.110 120.201 120.300 0.018 0.000 2.145 31 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 31 Y C 2.587 178.486 175.900 -0.003 0.000 1.145 31 Y CA 2.339 60.438 58.100 -0.002 0.000 1.148 31 Y CB -0.146 38.294 38.460 -0.033 0.000 0.981 31 Y HN 0.158 nan 8.280 nan 0.000 0.507 32 M N 0.024 119.628 119.600 0.007 0.000 2.108 32 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 32 M C 2.115 178.403 176.300 -0.020 0.000 1.066 32 M CA 2.209 57.455 55.300 -0.090 0.000 1.107 32 M CB -0.464 32.032 32.600 -0.172 0.000 1.356 32 M HN 0.443 nan 8.290 nan 0.000 0.406 33 A N -0.571 122.328 122.820 0.132 0.000 2.066 33 A HA -0.090 4.231 4.320 -0.000 0.000 0.218 33 A C 1.881 179.635 177.584 0.284 0.000 1.157 33 A CA 1.899 54.151 52.037 0.358 0.000 0.670 33 A CB -0.696 18.488 19.000 0.306 0.000 0.804 33 A HN 0.720 nan 8.150 nan 0.000 0.453 34 T N -5.691 108.900 114.554 0.062 0.000 3.004 34 T HA 0.165 4.515 4.350 -0.000 0.000 0.266 34 T C 1.065 175.709 174.700 -0.093 0.000 0.986 34 T CA 0.045 62.158 62.100 0.022 0.000 0.902 34 T CB 0.245 69.120 68.868 0.012 0.000 1.118 34 T HN 0.245 nan 8.240 nan 0.000 0.522 35 Q N 0.991 120.621 119.800 -0.283 0.000 2.189 35 Q HA 0.416 4.756 4.340 -0.000 0.000 0.223 35 Q C 1.385 177.162 176.000 -0.373 0.000 0.828 35 Q CA 0.173 55.740 55.803 -0.393 0.000 0.967 35 Q CB 0.943 29.251 28.738 -0.717 0.000 1.139 35 Q HN 0.848 nan 8.270 nan 0.000 0.497 36 I N -4.608 115.789 120.570 -0.289 0.000 4.009 36 I HA 0.517 4.687 4.170 -0.000 0.000 0.331 36 I C 0.722 176.766 176.117 -0.122 0.000 1.462 36 I CA 0.037 61.221 61.300 -0.193 0.000 1.117 36 I CB 0.578 38.467 38.000 -0.184 0.000 1.091 36 I HN 0.040 nan 8.210 nan 0.000 0.410 37 G N 2.410 111.149 108.800 -0.102 0.000 2.149 37 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 37 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 37 G C -0.006 174.821 174.900 -0.120 0.000 1.018 37 G CA -0.052 44.998 45.100 -0.083 0.000 0.728 37 G HN 0.486 nan 8.290 nan 0.000 0.508 38 I N 0.541 121.012 120.570 -0.166 0.000 2.471 38 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 38 I C 0.660 176.560 176.117 -0.362 0.000 1.079 38 I CA -0.311 60.790 61.300 -0.332 0.000 1.398 38 I CB 1.078 38.773 38.000 -0.508 0.000 1.403 38 I HN 0.174 nan 8.210 nan 0.000 0.530 39 E N 5.921 125.919 120.200 -0.338 0.000 2.089 39 E HA 0.092 4.442 4.350 -0.000 0.000 0.284 39 E C -0.216 176.220 176.600 -0.273 0.000 1.023 39 E CA -0.049 56.229 56.400 -0.204 0.000 0.819 39 E CB 0.449 30.080 29.700 -0.114 0.000 1.076 39 E HN 0.384 nan 8.360 nan 0.000 0.396 40 W N 3.302 124.596 121.300 -0.010 0.000 2.576 40 W HA 0.107 4.767 4.660 0.000 0.000 0.270 40 W C 0.482 176.999 176.519 -0.004 0.000 1.255 40 W CA 0.179 57.522 57.345 -0.003 0.000 1.314 40 W CB 0.058 29.518 29.460 -0.000 0.000 1.101 40 W HN 0.645 nan 8.180 nan 0.000 0.595 41 N N 0.455 119.266 118.700 0.185 0.000 2.681 41 N HA -0.141 4.599 4.740 -0.000 0.000 0.259 41 N C -2.196 173.384 175.510 0.115 0.000 1.066 41 N CA 0.486 53.601 53.050 0.108 0.000 0.717 41 N CB -0.691 37.831 38.487 0.059 0.000 0.885 41 N HN 0.015 nan 8.380 nan 0.000 0.547 42 P HA 0.161 nan 4.420 nan 0.000 0.275 42 P C -0.170 177.157 177.300 0.045 0.000 1.266 42 P CA -0.507 62.639 63.100 0.076 0.000 0.793 42 P CB 0.708 32.441 31.700 0.056 0.000 1.074 43 S N 0.069 115.786 115.700 0.028 0.000 2.549 43 S HA 0.116 4.586 4.470 -0.000 0.000 0.286 43 S C -1.502 173.107 174.600 0.015 0.000 1.314 43 S CA -0.951 57.260 58.200 0.017 0.000 1.062 43 S CB -0.327 62.879 63.200 0.010 0.000 0.865 43 S HN 0.225 nan 8.310 nan 0.000 0.498 44 P HA 0.028 nan 4.420 nan 0.000 0.225 44 P C -0.242 177.063 177.300 0.009 0.000 1.156 44 P CA 0.220 63.327 63.100 0.011 0.000 0.787 44 P CB -0.010 31.694 31.700 0.007 0.000 0.802 45 V N 0.732 120.650 119.914 0.007 0.000 2.506 45 V HA 0.120 4.240 4.120 -0.000 0.000 0.296 45 V C 1.830 177.926 176.094 0.005 0.000 1.004 45 V CA 1.762 64.065 62.300 0.005 0.000 1.150 45 V CB -0.914 30.911 31.823 0.003 0.000 0.911 45 V HN 0.570 nan 8.190 nan 0.000 0.476 46 G N 5.177 113.980 108.800 0.006 0.000 2.234 46 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 46 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 46 G C 0.920 175.824 174.900 0.006 0.000 0.987 46 G CA 0.901 46.004 45.100 0.005 0.000 0.625 46 G HN 0.903 nan 8.290 nan 0.000 0.532 47 R N -0.929 119.575 120.500 0.008 0.000 2.310 47 R HA 0.602 4.942 4.340 -0.000 0.000 0.199 47 R C 0.606 176.913 176.300 0.013 0.000 0.891 47 R CA 0.507 56.613 56.100 0.010 0.000 1.060 47 R CB 0.322 30.628 30.300 0.010 0.000 1.188 47 R HN 0.370 nan 8.270 nan 0.000 0.607 48 V N 2.180 122.102 119.914 0.014 0.000 2.472 48 V HA 0.328 4.448 4.120 -0.000 0.000 0.290 48 V C -0.412 175.694 176.094 0.019 0.000 1.037 48 V CA -0.618 61.692 62.300 0.017 0.000 0.908 48 V CB 1.754 33.588 31.823 0.017 0.000 0.985 48 V HN 0.248 nan 8.190 nan 0.000 0.454 49 T N 6.367 120.934 114.554 0.022 0.000 2.738 49 T HA 0.356 4.706 4.350 -0.000 0.000 0.298 49 T C -2.261 172.459 174.700 0.034 0.000 0.962 49 T CA -0.842 61.273 62.100 0.025 0.000 0.972 49 T CB 0.775 69.656 68.868 0.022 0.000 0.928 49 T HN 0.509 nan 8.240 nan 0.000 0.474 50 P HA 0.164 nan 4.420 nan 0.000 0.262 50 P C -0.309 177.034 177.300 0.071 0.000 1.182 50 P CA -0.106 63.029 63.100 0.059 0.000 0.761 50 P CB 0.492 32.230 31.700 0.063 0.000 0.795 51 K N 2.228 122.684 120.400 0.093 0.000 2.259 51 K HA 0.219 4.539 4.320 -0.000 0.000 0.249 51 K C -0.227 176.461 176.600 0.146 0.000 0.942 51 K CA -0.758 55.584 56.287 0.092 0.000 0.816 51 K CB 1.134 33.677 32.500 0.072 0.000 1.155 51 K HN 0.275 nan 8.250 nan 0.000 0.428 52 E N 3.587 123.840 120.200 0.088 0.000 2.529 52 E HA -0.122 4.228 4.350 -0.000 0.000 0.259 52 E C 0.184 176.846 176.600 0.103 0.000 0.966 52 E CA 0.469 56.891 56.400 0.035 0.000 0.937 52 E CB 0.280 29.950 29.700 -0.050 0.000 0.923 52 E HN 0.738 nan 8.360 nan 0.000 0.468 53 W N 3.390 124.691 121.300 0.001 0.000 3.097 53 W HA 0.216 4.876 4.660 -0.000 0.000 0.245 53 W C 0.775 177.295 176.519 0.001 0.000 1.120 53 W CA -0.475 56.871 57.345 0.001 0.000 1.468 53 W CB 0.037 29.498 29.460 0.002 0.000 0.851 53 W HN 0.258 nan 8.180 nan 0.000 0.692 54 R N 0.000 119.932 120.500 -0.947 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.575 56.100 -0.875 0.000 0.921 54 R CB 0.000 29.497 30.300 -1.339 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535