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 1kyo_1_I DATA FIRST_RESID 4 DATA SEQUENCE SSLYKTFFKR NAVFVGTIFA GAFVFQTVFD TAITSWYENH NKGKLWKDVK DATA SEQUENCE AKI 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.661 174.600 0.102 0.000 1.055 4 S CA 0.000 58.242 58.200 0.069 0.000 1.107 4 S CB 0.000 63.254 63.200 0.090 0.000 0.593 5 S N 2.072 117.821 115.700 0.081 0.000 2.528 5 S HA 0.046 4.516 4.470 -0.000 0.000 0.219 5 S C 1.572 176.219 174.600 0.077 0.000 0.985 5 S CA 0.118 58.358 58.200 0.067 0.000 0.914 5 S CB -0.100 63.116 63.200 0.027 0.000 0.776 5 S HN 0.561 nan 8.310 nan 0.000 0.526 6 L N 0.313 121.615 121.223 0.132 0.000 2.217 6 L HA 0.111 4.451 4.340 -0.000 0.000 0.211 6 L C 1.822 178.880 176.870 0.313 0.000 1.107 6 L CA 1.428 56.381 54.840 0.189 0.000 0.783 6 L CB -0.430 41.771 42.059 0.237 0.000 0.919 6 L HN 0.336 nan 8.230 nan 0.000 0.442 7 Y N -0.001 120.408 120.300 0.182 0.000 2.243 7 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 7 Y C 2.250 178.247 175.900 0.162 0.000 1.124 7 Y CA 1.446 59.689 58.100 0.239 0.000 1.159 7 Y CB 0.082 38.655 38.460 0.189 0.000 1.008 7 Y HN 0.060 nan 8.280 nan 0.000 0.527 8 K N -0.579 119.965 120.400 0.240 0.000 2.362 8 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 8 K C 1.862 178.436 176.600 -0.043 0.000 1.046 8 K CA 1.577 57.929 56.287 0.109 0.000 0.952 8 K CB -0.217 32.340 32.500 0.096 0.000 0.753 8 K HN 0.502 nan 8.250 nan 0.000 0.466 9 T N -1.692 112.784 114.554 -0.129 0.000 2.901 9 T HA 0.003 4.353 4.350 -0.000 0.000 0.252 9 T C 1.782 176.229 174.700 -0.421 0.000 1.035 9 T CA 0.302 62.226 62.100 -0.295 0.000 1.142 9 T CB -0.303 68.305 68.868 -0.433 0.000 0.869 9 T HN -0.050 nan 8.240 nan 0.000 0.442 10 F N 1.153 120.860 119.950 -0.405 0.000 2.098 10 F HA 0.288 4.815 4.527 -0.000 0.000 0.294 10 F C 1.740 176.944 175.800 -0.994 0.000 1.107 10 F CA 0.746 58.281 58.000 -0.775 0.000 1.234 10 F CB -0.373 37.975 39.000 -1.086 0.000 1.002 10 F HN 0.136 nan 8.300 nan 0.000 0.472 11 F N -0.877 118.927 119.950 -0.244 0.000 2.706 11 F HA 0.260 4.787 4.527 -0.000 0.000 0.308 11 F C 0.256 175.894 175.800 -0.270 0.000 1.095 11 F CA -0.686 57.076 58.000 -0.397 0.000 1.244 11 F CB -0.591 37.969 39.000 -0.734 0.000 1.063 11 F HN -0.299 nan 8.300 nan 0.000 0.582 12 K N 1.655 122.023 120.400 -0.053 0.000 4.405 12 K HA -0.269 4.051 4.320 -0.000 0.000 0.287 12 K C 0.600 177.266 176.600 0.111 0.000 0.905 12 K CA 0.641 56.943 56.287 0.024 0.000 0.867 12 K CB -1.233 31.254 32.500 -0.021 0.000 1.652 12 K HN 0.554 nan 8.250 nan 0.000 0.435 13 R N -1.922 118.727 120.500 0.248 0.000 3.913 13 R HA -0.321 4.019 4.340 -0.000 0.000 0.308 13 R C -1.069 175.362 176.300 0.218 0.000 1.225 13 R CA 2.206 58.460 56.100 0.258 0.000 0.869 13 R CB -2.246 28.136 30.300 0.137 0.000 1.266 13 R HN 0.663 nan 8.270 nan 0.000 0.534 14 N N -0.586 118.243 118.700 0.215 0.000 2.314 14 N HA 0.635 5.375 4.740 -0.000 0.000 0.304 14 N C -0.384 175.222 175.510 0.161 0.000 1.073 14 N CA -0.251 52.883 53.050 0.139 0.000 0.822 14 N CB 1.477 39.981 38.487 0.029 0.000 1.280 14 N HN 0.432 nan 8.380 nan 0.000 0.489 15 A N 1.322 124.233 122.820 0.152 0.000 2.448 15 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 15 A C 0.125 177.684 177.584 -0.041 0.000 1.080 15 A CA -0.266 51.837 52.037 0.110 0.000 0.779 15 A CB 0.185 19.236 19.000 0.085 0.000 1.026 15 A HN 0.469 nan 8.150 nan 0.000 0.499 16 V N 2.424 122.207 119.914 -0.219 0.000 2.585 16 V HA 0.030 4.150 4.120 -0.000 0.000 0.296 16 V C 0.441 176.505 176.094 -0.050 0.000 1.035 16 V CA 0.414 62.436 62.300 -0.463 0.000 1.084 16 V CB -0.646 30.799 31.823 -0.630 0.000 0.953 16 V HN 0.607 nan 8.190 nan 0.000 0.483 17 F N 3.036 122.865 119.950 -0.202 0.000 2.459 17 F HA 0.074 4.601 4.527 0.000 0.000 0.346 17 F C 1.607 177.282 175.800 -0.208 0.000 1.128 17 F CA -0.796 57.116 58.000 -0.147 0.000 1.268 17 F CB 1.173 40.128 39.000 -0.075 0.000 1.161 17 F HN 0.292 nan 8.300 nan 0.000 0.583 18 V N 2.932 122.794 119.914 -0.085 0.000 2.568 18 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 18 V C 2.141 177.980 176.094 -0.425 0.000 1.072 18 V CA 2.194 64.291 62.300 -0.339 0.000 1.084 18 V CB -1.119 30.507 31.823 -0.329 0.000 0.676 18 V HN 1.073 nan 8.190 nan 0.000 0.469 19 G N -0.525 108.195 108.800 -0.133 0.000 2.408 19 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.215 19 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.215 19 G C 1.647 176.545 174.900 -0.003 0.000 1.156 19 G CA 1.128 46.215 45.100 -0.022 0.000 0.793 19 G HN 0.468 nan 8.290 nan 0.000 0.535 20 T N 1.811 116.379 114.554 0.023 0.000 2.867 20 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 20 T C 2.326 177.013 174.700 -0.023 0.000 1.057 20 T CA 0.467 62.585 62.100 0.031 0.000 1.136 20 T CB 0.006 68.913 68.868 0.065 0.000 0.874 20 T HN 0.071 nan 8.240 nan 0.000 0.466 21 I N 0.751 121.250 120.570 -0.118 0.000 2.113 21 I HA -0.085 4.085 4.170 -0.000 0.000 0.238 21 I C 2.169 178.289 176.117 0.006 0.000 1.070 21 I CA 1.516 62.730 61.300 -0.143 0.000 1.332 21 I CB -1.125 36.693 38.000 -0.303 0.000 1.044 21 I HN 0.170 nan 8.210 nan 0.000 0.402 22 F N 1.535 121.495 119.950 0.016 0.000 2.095 22 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 22 F C 2.752 178.530 175.800 -0.036 0.000 1.104 22 F CA 1.112 59.138 58.000 0.043 0.000 1.232 22 F CB -1.644 37.354 39.000 -0.004 0.000 0.987 22 F HN 0.065 nan 8.300 nan 0.000 0.475 23 A N 0.399 123.253 122.820 0.055 0.000 1.873 23 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 23 A C 2.638 180.260 177.584 0.063 0.000 1.193 23 A CA 2.241 54.229 52.037 -0.083 0.000 0.629 23 A CB -1.616 17.362 19.000 -0.037 0.000 0.826 23 A HN 0.425 nan 8.150 nan 0.000 0.447 24 G N -0.914 107.948 108.800 0.103 0.000 2.422 24 G HA2 0.037 3.997 3.960 -0.000 0.000 0.218 24 G HA3 0.037 3.997 3.960 -0.000 0.000 0.218 24 G C 1.717 176.750 174.900 0.222 0.000 1.146 24 G CA 1.394 46.573 45.100 0.131 0.000 0.769 24 G HN 0.880 nan 8.290 nan 0.000 0.547 25 A N 0.390 123.374 122.820 0.272 0.000 1.940 25 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 25 A C 2.182 180.044 177.584 0.463 0.000 1.176 25 A CA 1.237 53.478 52.037 0.339 0.000 0.631 25 A CB -0.525 18.709 19.000 0.390 0.000 0.814 25 A HN 0.396 nan 8.150 nan 0.000 0.446 26 F N -0.322 119.722 119.950 0.156 0.000 2.084 26 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 26 F C 2.483 178.367 175.800 0.139 0.000 1.111 26 F CA 1.054 59.132 58.000 0.128 0.000 1.224 26 F CB -0.423 38.633 39.000 0.094 0.000 0.991 26 F HN 0.029 nan 8.300 nan 0.000 0.471 27 V N 0.478 120.606 119.914 0.358 0.000 2.250 27 V HA -0.387 3.733 4.120 -0.000 0.000 0.250 27 V C 2.040 178.273 176.094 0.231 0.000 1.060 27 V CA 2.164 64.607 62.300 0.239 0.000 1.030 27 V CB -0.979 30.962 31.823 0.197 0.000 0.643 27 V HN 0.321 nan 8.190 nan 0.000 0.445 28 F N 0.867 120.893 119.950 0.128 0.000 2.027 28 F HA -0.345 4.182 4.527 -0.000 0.000 0.297 28 F C 2.634 178.525 175.800 0.151 0.000 1.129 28 F CA 2.549 60.617 58.000 0.113 0.000 1.195 28 F CB -0.745 38.288 39.000 0.054 0.000 0.960 28 F HN 0.130 nan 8.300 nan 0.000 0.485 29 Q N -0.100 119.805 119.800 0.175 0.000 2.084 29 Q HA -0.273 4.067 4.340 -0.000 0.000 0.215 29 Q C 2.051 178.040 176.000 -0.019 0.000 1.020 29 Q CA 3.706 59.548 55.803 0.064 0.000 0.887 29 Q CB -0.793 27.977 28.738 0.053 0.000 0.975 29 Q HN 0.590 nan 8.270 nan 0.000 0.413 30 T N -1.033 113.524 114.554 0.005 0.000 2.732 30 T HA -0.064 4.286 4.350 -0.000 0.000 0.261 30 T C 1.881 176.556 174.700 -0.040 0.000 1.040 30 T CA 1.196 63.289 62.100 -0.011 0.000 1.145 30 T CB -0.688 68.195 68.868 0.023 0.000 0.866 30 T HN 0.105 nan 8.240 nan 0.000 0.427 31 V N 1.572 121.470 119.914 -0.027 0.000 2.219 31 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 31 V C 2.118 178.155 176.094 -0.096 0.000 1.053 31 V CA 2.053 64.334 62.300 -0.033 0.000 1.009 31 V CB -0.898 30.935 31.823 0.017 0.000 0.636 31 V HN 0.410 nan 8.190 nan 0.000 0.445 32 F N 1.674 121.377 119.950 -0.411 0.000 2.091 32 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 32 F C 2.207 177.831 175.800 -0.293 0.000 1.103 32 F CA 2.373 60.066 58.000 -0.512 0.000 1.228 32 F CB -0.641 37.606 39.000 -1.255 0.000 0.984 32 F HN 0.363 nan 8.300 nan 0.000 0.477 33 D N -0.690 119.490 120.400 -0.367 0.000 2.087 33 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 33 D C 2.094 178.234 176.300 -0.267 0.000 0.993 33 D CA 2.459 56.253 54.000 -0.343 0.000 0.828 33 D CB -0.499 40.217 40.800 -0.141 0.000 0.968 33 D HN 0.329 nan 8.370 nan 0.000 0.448 34 T N -0.049 114.410 114.554 -0.159 0.000 2.699 34 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 34 T C 1.949 176.595 174.700 -0.090 0.000 1.036 34 T CA 1.778 63.824 62.100 -0.091 0.000 1.147 34 T CB -0.737 68.103 68.868 -0.048 0.000 0.862 34 T HN 0.330 nan 8.240 nan 0.000 0.446 35 A N 1.848 124.586 122.820 -0.136 0.000 1.873 35 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 35 A C 2.281 179.812 177.584 -0.087 0.000 1.193 35 A CA 1.459 53.436 52.037 -0.099 0.000 0.629 35 A CB -0.768 18.154 19.000 -0.129 0.000 0.826 35 A HN 0.408 nan 8.150 nan 0.000 0.447 36 I N -0.057 120.351 120.570 -0.270 0.000 2.142 36 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 36 I C 2.595 178.733 176.117 0.035 0.000 1.078 36 I CA 2.168 63.349 61.300 -0.197 0.000 1.343 36 I CB -2.076 35.644 38.000 -0.468 0.000 1.046 36 I HN 0.275 nan 8.210 nan 0.000 0.405 37 T N 1.119 115.654 114.554 -0.032 0.000 2.665 37 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 37 T C 2.168 176.956 174.700 0.147 0.000 1.035 37 T CA 2.058 64.194 62.100 0.061 0.000 1.151 37 T CB -0.218 68.654 68.868 0.006 0.000 0.862 37 T HN 0.323 nan 8.240 nan 0.000 0.438 38 S N 0.060 115.823 115.700 0.105 0.000 2.343 38 S HA -0.119 4.351 4.470 -0.000 0.000 0.219 38 S C 1.554 176.245 174.600 0.151 0.000 1.033 38 S CA 1.312 59.573 58.200 0.102 0.000 1.014 38 S CB -0.662 62.582 63.200 0.073 0.000 0.915 38 S HN 0.726 nan 8.310 nan 0.000 0.435 39 W N 1.246 122.566 121.300 0.032 0.000 2.321 39 W HA -0.275 4.385 4.660 -0.000 0.000 0.306 39 W C 2.138 178.725 176.519 0.113 0.000 1.217 39 W CA 1.623 59.003 57.345 0.058 0.000 1.257 39 W CB -0.535 28.947 29.460 0.038 0.000 1.145 39 W HN 0.353 nan 8.180 nan 0.000 0.509 40 Y N 1.481 121.962 120.300 0.302 0.000 2.163 40 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 40 Y C 2.421 178.281 175.900 -0.066 0.000 1.136 40 Y CA 2.600 60.777 58.100 0.128 0.000 1.147 40 Y CB -0.726 37.872 38.460 0.230 0.000 0.987 40 Y HN 0.063 nan 8.280 nan 0.000 0.509 41 E N -0.304 119.911 120.200 0.026 0.000 2.051 41 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 41 E C 1.977 178.479 176.600 -0.163 0.000 0.991 41 E CA 1.350 57.704 56.400 -0.076 0.000 0.799 41 E CB -0.403 29.303 29.700 0.010 0.000 0.748 41 E HN 0.512 nan 8.360 nan 0.000 0.449 42 N N 0.430 119.033 118.700 -0.162 0.000 2.043 42 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 42 N C 1.922 177.255 175.510 -0.295 0.000 1.037 42 N CA 1.749 54.677 53.050 -0.203 0.000 0.851 42 N CB -0.223 38.153 38.487 -0.184 0.000 1.027 42 N HN 0.197 nan 8.380 nan 0.000 0.422 43 H N -0.481 118.233 119.070 -0.593 0.000 2.426 43 H HA 0.005 4.561 4.556 -0.000 0.000 0.298 43 H C 0.641 175.713 175.328 -0.427 0.000 1.107 43 H CA 1.744 57.410 56.048 -0.636 0.000 1.298 43 H CB 0.020 29.125 29.762 -1.095 0.000 1.377 43 H HN 0.310 nan 8.280 nan 0.000 0.519 44 N N 0.726 119.274 118.700 -0.255 0.000 2.276 44 N HA -0.018 4.722 4.740 -0.000 0.000 0.212 44 N C -0.310 175.093 175.510 -0.178 0.000 1.127 44 N CA -0.043 52.882 53.050 -0.208 0.000 0.834 44 N CB 0.323 38.640 38.487 -0.283 0.000 1.014 44 N HN 0.356 nan 8.380 nan 0.000 0.491 45 K N 0.158 120.446 120.400 -0.187 0.000 2.524 45 K HA 0.007 4.327 4.320 -0.000 0.000 0.279 45 K C 1.130 177.658 176.600 -0.120 0.000 0.993 45 K CA 1.211 57.412 56.287 -0.142 0.000 1.030 45 K CB 0.230 32.644 32.500 -0.142 0.000 0.891 45 K HN 0.309 nan 8.250 nan 0.000 0.488 46 G N 3.274 112.016 108.800 -0.096 0.000 2.258 46 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.233 46 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.233 46 G C 0.858 175.722 174.900 -0.060 0.000 1.006 46 G CA 0.532 45.583 45.100 -0.081 0.000 0.620 46 G HN 0.668 nan 8.290 nan 0.000 0.511 47 K N -0.478 119.888 120.400 -0.056 0.000 2.244 47 K HA 0.412 4.732 4.320 -0.000 0.000 0.200 47 K C 1.070 177.677 176.600 0.013 0.000 1.052 47 K CA -0.132 56.141 56.287 -0.024 0.000 0.980 47 K CB 0.101 32.580 32.500 -0.036 0.000 0.838 47 K HN 0.254 nan 8.250 nan 0.000 0.481 48 L N 0.772 121.992 121.223 -0.005 0.000 2.483 48 L HA -0.155 4.185 4.340 -0.000 0.000 0.277 48 L C 1.324 178.259 176.870 0.108 0.000 1.248 48 L CA 0.798 55.666 54.840 0.047 0.000 0.825 48 L CB 0.021 42.084 42.059 0.007 0.000 1.096 48 L HN 0.303 nan 8.230 nan 0.000 0.512 49 W N 1.702 122.992 121.300 -0.017 0.000 2.418 49 W HA -0.148 4.512 4.660 -0.000 0.000 0.292 49 W C 1.754 178.264 176.519 -0.014 0.000 1.213 49 W CA 0.968 58.306 57.345 -0.012 0.000 1.283 49 W CB 0.232 29.689 29.460 -0.004 0.000 1.119 49 W HN 0.639 nan 8.180 nan 0.000 0.542 50 K N 0.153 120.481 120.400 -0.120 0.000 2.074 50 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 50 K C 1.399 177.830 176.600 -0.282 0.000 1.048 50 K CA 2.000 58.158 56.287 -0.216 0.000 0.926 50 K CB -0.444 32.010 32.500 -0.076 0.000 0.713 50 K HN 0.074 nan 8.250 nan 0.000 0.444 51 D N 0.586 120.862 120.400 -0.206 0.000 2.123 51 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 51 D C 2.022 178.176 176.300 -0.243 0.000 0.976 51 D CA 0.932 54.820 54.000 -0.185 0.000 0.831 51 D CB -0.122 40.607 40.800 -0.119 0.000 0.974 51 D HN -0.027 nan 8.370 nan 0.000 0.469 52 V N 1.064 120.795 119.914 -0.306 0.000 2.809 52 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 52 V C 2.350 178.105 176.094 -0.566 0.000 1.080 52 V CA 1.011 63.114 62.300 -0.327 0.000 1.102 52 V CB -0.339 31.381 31.823 -0.172 0.000 0.705 52 V HN 0.127 nan 8.190 nan 0.000 0.475 53 K N 0.513 120.369 120.400 -0.907 0.000 2.217 53 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 53 K C 2.126 178.484 176.600 -0.404 0.000 1.051 53 K CA 1.210 56.974 56.287 -0.871 0.000 0.952 53 K CB -0.128 31.742 32.500 -1.049 0.000 0.736 53 K HN 0.445 nan 8.250 nan 0.000 0.453 54 A N 1.460 124.091 122.820 -0.315 0.000 1.929 54 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 54 A C 1.489 178.985 177.584 -0.147 0.000 1.176 54 A CA 1.097 53.020 52.037 -0.189 0.000 0.628 54 A CB -0.174 18.733 19.000 -0.155 0.000 0.816 54 A HN 0.258 nan 8.150 nan 0.000 0.444 55 K N -0.442 119.865 120.400 -0.155 0.000 2.611 55 K HA 0.117 4.437 4.320 -0.000 0.000 0.193 55 K C -0.239 176.306 176.600 -0.091 0.000 1.026 55 K CA 0.196 56.419 56.287 -0.107 0.000 1.063 55 K CB -0.139 32.303 32.500 -0.097 0.000 0.839 55 K HN 0.358 nan 8.250 nan 0.000 0.505 56 I N 0.000 120.505 120.570 -0.108 0.000 0.000 56 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 56 I CA 0.000 61.256 61.300 -0.073 0.000 0.000 56 I CB 0.000 37.954 38.000 -0.076 0.000 0.000 56 I HN 0.000 nan 8.210 nan 0.000 0.000