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_T 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 0.000 174.655 174.600 0.091 0.000 1.055 4 S CA 0.000 58.242 58.200 0.071 0.000 1.107 4 S CB 0.000 63.266 63.200 0.110 0.000 0.593 5 S N 1.441 117.184 115.700 0.071 0.000 2.540 5 S HA 0.063 4.534 4.470 0.001 0.000 0.218 5 S C 1.553 176.182 174.600 0.048 0.000 0.977 5 S CA -0.219 58.015 58.200 0.057 0.000 0.918 5 S CB -0.051 63.160 63.200 0.017 0.000 0.806 5 S HN 0.614 nan 8.310 nan 0.000 0.496 6 L N 0.830 122.104 121.223 0.085 0.000 2.201 6 L HA 0.087 4.427 4.340 0.001 0.000 0.212 6 L C 1.681 178.650 176.870 0.165 0.000 1.105 6 L CA 1.641 56.532 54.840 0.085 0.000 0.775 6 L CB -0.732 41.414 42.059 0.144 0.000 0.913 6 L HN 0.352 nan 8.230 nan 0.000 0.440 7 Y N 0.533 120.901 120.300 0.114 0.000 2.153 7 Y HA -0.136 4.415 4.550 0.002 0.000 0.289 7 Y C 2.290 178.243 175.900 0.088 0.000 1.127 7 Y CA 1.730 59.945 58.100 0.192 0.000 1.131 7 Y CB -0.057 38.520 38.460 0.196 0.000 0.995 7 Y HN 0.107 nan 8.280 nan 0.000 0.505 8 K N -0.284 120.259 120.400 0.239 0.000 2.520 8 K HA -0.125 4.196 4.320 0.001 0.000 0.197 8 K C 1.704 178.247 176.600 -0.096 0.000 1.043 8 K CA 1.452 57.798 56.287 0.098 0.000 0.944 8 K CB -0.315 32.241 32.500 0.093 0.000 0.770 8 K HN 0.544 nan 8.250 nan 0.000 0.480 9 T N -2.189 112.222 114.554 -0.238 0.000 3.035 9 T HA 0.013 4.364 4.350 0.001 0.000 0.259 9 T C 1.570 175.899 174.700 -0.620 0.000 1.078 9 T CA 0.426 62.259 62.100 -0.445 0.000 1.132 9 T CB -0.102 68.394 68.868 -0.620 0.000 0.900 9 T HN -0.012 nan 8.240 nan 0.000 0.480 10 F N 0.607 120.257 119.950 -0.498 0.000 2.298 10 F HA 0.402 4.930 4.527 0.000 0.000 0.282 10 F C 1.628 176.910 175.800 -0.863 0.000 1.045 10 F CA -0.143 57.358 58.000 -0.832 0.000 1.280 10 F CB -0.296 37.846 39.000 -1.429 0.000 1.114 10 F HN 0.070 nan 8.300 nan 0.000 0.546 11 F N -0.160 119.665 119.950 -0.208 0.000 2.717 11 F HA 0.249 4.776 4.527 0.001 0.000 0.295 11 F C 0.250 175.954 175.800 -0.159 0.000 1.117 11 F CA -0.688 57.132 58.000 -0.299 0.000 1.361 11 F CB -0.978 37.697 39.000 -0.541 0.000 1.112 11 F HN -0.278 nan 8.300 nan 0.000 0.594 12 K N 1.837 122.248 120.400 0.019 0.000 5.230 12 K HA -0.263 4.057 4.320 0.001 0.000 0.331 12 K C 0.642 177.317 176.600 0.126 0.000 0.863 12 K CA 0.688 57.013 56.287 0.062 0.000 1.030 12 K CB -1.117 31.380 32.500 -0.005 0.000 1.845 12 K HN 0.567 nan 8.250 nan 0.000 0.404 13 R N -1.503 119.128 120.500 0.219 0.000 3.932 13 R HA -0.311 4.029 4.340 0.001 0.000 0.318 13 R C -1.171 175.223 176.300 0.157 0.000 1.219 13 R CA 2.255 58.459 56.100 0.173 0.000 0.889 13 R CB -2.401 27.954 30.300 0.092 0.000 1.309 13 R HN 0.712 nan 8.270 nan 0.000 0.537 14 N N -0.785 118.030 118.700 0.192 0.000 2.362 14 N HA 0.703 5.443 4.740 0.001 0.000 0.299 14 N C -0.575 175.004 175.510 0.114 0.000 1.170 14 N CA -0.554 52.554 53.050 0.097 0.000 0.825 14 N CB 1.649 40.109 38.487 -0.045 0.000 1.299 14 N HN 0.370 nan 8.380 nan 0.000 0.502 15 A N 0.577 123.428 122.820 0.051 0.000 2.313 15 A HA 0.321 4.642 4.320 0.001 0.000 0.261 15 A C -0.082 177.389 177.584 -0.189 0.000 1.090 15 A CA -0.402 51.640 52.037 0.009 0.000 0.807 15 A CB 0.252 19.278 19.000 0.043 0.000 1.055 15 A HN 0.425 nan 8.150 nan 0.000 0.492 16 V N 1.978 121.700 119.914 -0.320 0.000 2.470 16 V HA 0.094 4.214 4.120 0.001 0.000 0.276 16 V C 0.217 176.240 176.094 -0.119 0.000 1.040 16 V CA 0.212 62.189 62.300 -0.538 0.000 1.008 16 V CB -0.831 30.578 31.823 -0.690 0.000 0.990 16 V HN 0.615 nan 8.190 nan 0.000 0.477 17 F N 2.983 122.829 119.950 -0.173 0.000 2.563 17 F HA 0.039 4.567 4.527 0.001 0.000 0.363 17 F C 1.740 177.433 175.800 -0.179 0.000 1.123 17 F CA -0.716 57.208 58.000 -0.127 0.000 1.307 17 F CB 1.010 39.975 39.000 -0.059 0.000 1.115 17 F HN 0.313 nan 8.300 nan 0.000 0.592 18 V N 3.010 122.894 119.914 -0.050 0.000 2.439 18 V HA -0.323 3.798 4.120 0.001 0.000 0.253 18 V C 2.223 178.107 176.094 -0.350 0.000 1.074 18 V CA 2.246 64.353 62.300 -0.322 0.000 1.076 18 V CB -1.287 30.311 31.823 -0.374 0.000 0.664 18 V HN 1.093 nan 8.190 nan 0.000 0.461 19 G N -0.378 108.371 108.800 -0.085 0.000 2.394 19 G HA2 -0.190 3.770 3.960 0.001 0.000 0.215 19 G HA3 -0.190 3.770 3.960 0.001 0.000 0.215 19 G C 1.663 176.607 174.900 0.074 0.000 1.165 19 G CA 1.298 46.420 45.100 0.036 0.000 0.784 19 G HN 0.485 nan 8.290 nan 0.000 0.535 20 T N 1.964 116.562 114.554 0.073 0.000 2.746 20 T HA -0.077 4.274 4.350 0.001 0.000 0.267 20 T C 2.354 177.081 174.700 0.044 0.000 1.039 20 T CA 0.883 63.027 62.100 0.073 0.000 1.142 20 T CB -0.066 68.847 68.868 0.075 0.000 0.866 20 T HN 0.073 nan 8.240 nan 0.000 0.444 21 I N 0.853 121.403 120.570 -0.032 0.000 2.076 21 I HA -0.126 4.045 4.170 0.001 0.000 0.237 21 I C 2.264 178.449 176.117 0.113 0.000 1.059 21 I CA 1.558 62.830 61.300 -0.047 0.000 1.317 21 I CB -1.324 36.564 38.000 -0.187 0.000 1.037 21 I HN 0.148 nan 8.210 nan 0.000 0.398 22 F N 1.459 121.441 119.950 0.055 0.000 2.115 22 F HA -0.240 4.287 4.527 0.001 0.000 0.300 22 F C 2.718 178.608 175.800 0.149 0.000 1.092 22 F CA 1.177 59.238 58.000 0.101 0.000 1.245 22 F CB -1.549 37.502 39.000 0.084 0.000 0.995 22 F HN 0.093 nan 8.300 nan 0.000 0.481 23 A N 0.115 123.107 122.820 0.287 0.000 1.883 23 A HA -0.113 4.207 4.320 0.001 0.000 0.217 23 A C 2.630 180.338 177.584 0.207 0.000 1.186 23 A CA 1.972 54.113 52.037 0.172 0.000 0.624 23 A CB -1.550 17.510 19.000 0.101 0.000 0.822 23 A HN 0.408 nan 8.150 nan 0.000 0.444 24 G N -0.890 108.016 108.800 0.177 0.000 2.443 24 G HA2 0.082 4.043 3.960 0.001 0.000 0.219 24 G HA3 0.082 4.043 3.960 0.001 0.000 0.219 24 G C 1.665 176.698 174.900 0.221 0.000 1.131 24 G CA 1.260 46.460 45.100 0.165 0.000 0.775 24 G HN 0.794 nan 8.290 nan 0.000 0.547 25 A N 0.431 123.393 122.820 0.238 0.000 1.908 25 A HA 0.068 4.389 4.320 0.001 0.000 0.218 25 A C 2.146 179.884 177.584 0.257 0.000 1.181 25 A CA 1.232 53.398 52.037 0.214 0.000 0.627 25 A CB -0.536 18.599 19.000 0.225 0.000 0.818 25 A HN 0.329 nan 8.150 nan 0.000 0.445 26 F N -0.410 119.612 119.950 0.120 0.000 2.113 26 F HA -0.154 4.374 4.527 0.001 0.000 0.297 26 F C 2.499 178.365 175.800 0.111 0.000 1.103 26 F CA 1.643 59.701 58.000 0.096 0.000 1.248 26 F CB -0.229 38.810 39.000 0.066 0.000 0.999 26 F HN 0.039 nan 8.300 nan 0.000 0.475 27 V N -0.160 119.947 119.914 0.322 0.000 2.255 27 V HA -0.343 3.778 4.120 0.001 0.000 0.247 27 V C 2.060 178.271 176.094 0.194 0.000 1.051 27 V CA 2.066 64.495 62.300 0.215 0.000 1.018 27 V CB -0.822 31.106 31.823 0.174 0.000 0.641 27 V HN 0.354 nan 8.190 nan 0.000 0.445 28 F N 0.612 120.615 119.950 0.088 0.000 2.046 28 F HA -0.298 4.229 4.527 0.001 0.000 0.297 28 F C 2.668 178.520 175.800 0.088 0.000 1.123 28 F CA 2.510 60.550 58.000 0.066 0.000 1.199 28 F CB -0.529 38.471 39.000 0.001 0.000 0.972 28 F HN 0.100 nan 8.300 nan 0.000 0.474 29 Q N -0.453 119.514 119.800 0.278 0.000 2.103 29 Q HA -0.283 4.058 4.340 0.001 0.000 0.213 29 Q C 2.057 178.073 176.000 0.027 0.000 1.008 29 Q CA 3.065 58.951 55.803 0.139 0.000 0.879 29 Q CB -0.436 28.326 28.738 0.040 0.000 0.946 29 Q HN 0.506 nan 8.270 nan 0.000 0.413 30 T N -0.173 114.396 114.554 0.025 0.000 2.737 30 T HA -0.093 4.258 4.350 0.001 0.000 0.265 30 T C 1.883 176.571 174.700 -0.021 0.000 1.038 30 T CA 1.323 63.430 62.100 0.013 0.000 1.144 30 T CB -0.248 68.648 68.868 0.048 0.000 0.866 30 T HN 0.099 nan 8.240 nan 0.000 0.434 31 V N 1.381 121.272 119.914 -0.040 0.000 2.223 31 V HA -0.141 3.979 4.120 0.001 0.000 0.244 31 V C 2.028 178.050 176.094 -0.119 0.000 1.045 31 V CA 1.847 64.109 62.300 -0.064 0.000 1.000 31 V CB -0.863 30.929 31.823 -0.052 0.000 0.635 31 V HN 0.417 nan 8.190 nan 0.000 0.445 32 F N 1.655 121.328 119.950 -0.461 0.000 2.115 32 F HA -0.307 4.221 4.527 0.000 0.000 0.300 32 F C 2.131 177.772 175.800 -0.264 0.000 1.092 32 F CA 2.392 60.073 58.000 -0.532 0.000 1.245 32 F CB -0.457 37.840 39.000 -1.170 0.000 0.995 32 F HN 0.336 nan 8.300 nan 0.000 0.481 33 D N -0.849 119.449 120.400 -0.170 0.000 2.084 33 D HA -0.168 4.473 4.640 0.001 0.000 0.196 33 D C 2.129 178.330 176.300 -0.165 0.000 0.985 33 D CA 2.254 56.150 54.000 -0.173 0.000 0.826 33 D CB -0.399 40.373 40.800 -0.047 0.000 0.978 33 D HN 0.306 nan 8.370 nan 0.000 0.456 34 T N -0.006 114.487 114.554 -0.102 0.000 2.737 34 T HA -0.184 4.167 4.350 0.001 0.000 0.269 34 T C 1.934 176.592 174.700 -0.069 0.000 1.040 34 T CA 1.587 63.650 62.100 -0.060 0.000 1.142 34 T CB -0.619 68.229 68.868 -0.033 0.000 0.861 34 T HN 0.290 nan 8.240 nan 0.000 0.456 35 A N 1.879 124.623 122.820 -0.126 0.000 1.845 35 A HA -0.049 4.271 4.320 0.001 0.000 0.215 35 A C 2.286 179.813 177.584 -0.094 0.000 1.195 35 A CA 1.241 53.212 52.037 -0.110 0.000 0.616 35 A CB -0.690 18.212 19.000 -0.162 0.000 0.832 35 A HN 0.385 nan 8.150 nan 0.000 0.443 36 I N 0.265 120.675 120.570 -0.267 0.000 2.226 36 I HA -0.192 3.979 4.170 0.001 0.000 0.245 36 I C 2.553 178.697 176.117 0.046 0.000 1.100 36 I CA 2.098 63.291 61.300 -0.178 0.000 1.374 36 I CB -2.093 35.649 38.000 -0.430 0.000 1.057 36 I HN 0.270 nan 8.210 nan 0.000 0.413 37 T N 0.804 115.348 114.554 -0.016 0.000 2.684 37 T HA -0.151 4.199 4.350 0.001 0.000 0.267 37 T C 2.196 176.973 174.700 0.128 0.000 1.036 37 T CA 1.946 64.084 62.100 0.063 0.000 1.148 37 T CB -0.243 68.633 68.868 0.014 0.000 0.863 37 T HN 0.272 nan 8.240 nan 0.000 0.436 38 S N -0.033 115.719 115.700 0.088 0.000 2.368 38 S HA -0.115 4.355 4.470 0.001 0.000 0.225 38 S C 1.573 176.244 174.600 0.119 0.000 1.030 38 S CA 1.246 59.496 58.200 0.083 0.000 0.999 38 S CB -0.440 62.797 63.200 0.061 0.000 0.844 38 S HN 0.709 nan 8.310 nan 0.000 0.459 39 W N 0.844 122.155 121.300 0.019 0.000 2.388 39 W HA -0.134 4.527 4.660 0.001 0.000 0.294 39 W C 2.035 178.614 176.519 0.100 0.000 1.212 39 W CA 1.051 58.421 57.345 0.041 0.000 1.271 39 W CB -0.445 29.021 29.460 0.010 0.000 1.126 39 W HN 0.339 nan 8.180 nan 0.000 0.535 40 Y N 1.428 121.810 120.300 0.136 0.000 2.163 40 Y HA -0.171 4.380 4.550 0.000 0.000 0.288 40 Y C 2.401 178.228 175.900 -0.123 0.000 1.136 40 Y CA 2.544 60.640 58.100 -0.006 0.000 1.147 40 Y CB -0.641 37.898 38.460 0.131 0.000 0.987 40 Y HN 0.003 nan 8.280 nan 0.000 0.509 41 E N -0.324 119.883 120.200 0.013 0.000 2.077 41 E HA -0.252 4.099 4.350 0.001 0.000 0.193 41 E C 1.925 178.421 176.600 -0.173 0.000 0.989 41 E CA 1.302 57.657 56.400 -0.075 0.000 0.800 41 E CB -0.308 29.397 29.700 0.009 0.000 0.746 41 E HN 0.471 nan 8.360 nan 0.000 0.452 42 N N 0.490 119.078 118.700 -0.187 0.000 2.039 42 N HA -0.228 4.512 4.740 0.001 0.000 0.193 42 N C 1.844 177.166 175.510 -0.314 0.000 1.044 42 N CA 1.747 54.664 53.050 -0.220 0.000 0.847 42 N CB -0.303 38.063 38.487 -0.202 0.000 1.030 42 N HN 0.182 nan 8.380 nan 0.000 0.422 43 H N -0.680 118.018 119.070 -0.620 0.000 2.492 43 H HA 0.043 4.599 4.556 0.001 0.000 0.296 43 H C 0.251 175.314 175.328 -0.442 0.000 1.095 43 H CA 1.519 57.177 56.048 -0.649 0.000 1.281 43 H CB -0.013 29.073 29.762 -1.126 0.000 1.374 43 H HN 0.276 nan 8.280 nan 0.000 0.545 44 N N 0.699 119.201 118.700 -0.329 0.000 2.380 44 N HA 0.015 4.756 4.740 0.001 0.000 0.255 44 N C -0.623 174.761 175.510 -0.211 0.000 1.158 44 N CA -0.117 52.770 53.050 -0.272 0.000 0.878 44 N CB 0.474 38.776 38.487 -0.308 0.000 1.138 44 N HN 0.320 nan 8.380 nan 0.000 0.509 45 K N -0.097 120.176 120.400 -0.212 0.000 2.448 45 K HA 0.123 4.444 4.320 0.001 0.000 0.278 45 K C 1.092 177.614 176.600 -0.130 0.000 1.009 45 K CA 1.017 57.212 56.287 -0.154 0.000 0.995 45 K CB 0.401 32.813 32.500 -0.146 0.000 0.917 45 K HN 0.343 nan 8.250 nan 0.000 0.481 46 G N 3.443 112.181 108.800 -0.104 0.000 2.284 46 G HA2 -0.288 3.672 3.960 0.001 0.000 0.230 46 G HA3 -0.288 3.672 3.960 0.001 0.000 0.230 46 G C 0.834 175.695 174.900 -0.065 0.000 1.021 46 G CA 0.397 45.446 45.100 -0.086 0.000 0.619 46 G HN 0.659 nan 8.290 nan 0.000 0.510 47 K N -0.227 120.135 120.400 -0.064 0.000 2.211 47 K HA 0.383 4.703 4.320 0.001 0.000 0.201 47 K C 0.961 177.566 176.600 0.008 0.000 1.052 47 K CA 0.031 56.299 56.287 -0.031 0.000 0.973 47 K CB 0.101 32.574 32.500 -0.046 0.000 0.766 47 K HN 0.284 nan 8.250 nan 0.000 0.466 48 L N 0.765 121.984 121.223 -0.007 0.000 2.482 48 L HA -0.099 4.242 4.340 0.001 0.000 0.273 48 L C 1.358 178.289 176.870 0.101 0.000 1.228 48 L CA 0.565 55.434 54.840 0.048 0.000 0.827 48 L CB 0.011 42.078 42.059 0.013 0.000 1.099 48 L HN 0.269 nan 8.230 nan 0.000 0.494 49 W N 2.217 123.508 121.300 -0.015 0.000 2.363 49 W HA -0.201 4.459 4.660 0.001 0.000 0.296 49 W C 1.712 178.222 176.519 -0.014 0.000 1.212 49 W CA 1.338 58.676 57.345 -0.011 0.000 1.260 49 W CB 0.218 29.675 29.460 -0.004 0.000 1.131 49 W HN 0.662 nan 8.180 nan 0.000 0.530 50 K N 0.212 120.518 120.400 -0.157 0.000 2.032 50 K HA -0.228 4.093 4.320 0.001 0.000 0.209 50 K C 1.440 177.857 176.600 -0.305 0.000 1.048 50 K CA 2.080 58.209 56.287 -0.265 0.000 0.927 50 K CB -0.655 31.789 32.500 -0.093 0.000 0.712 50 K HN 0.010 nan 8.250 nan 0.000 0.441 51 D N 0.834 121.113 120.400 -0.201 0.000 2.144 51 D HA -0.117 4.524 4.640 0.001 0.000 0.199 51 D C 2.064 178.229 176.300 -0.225 0.000 0.984 51 D CA 1.022 54.918 54.000 -0.174 0.000 0.834 51 D CB -0.258 40.474 40.800 -0.114 0.000 0.955 51 D HN 0.005 nan 8.370 nan 0.000 0.465 52 V N 0.857 120.596 119.914 -0.291 0.000 2.453 52 V HA -0.174 3.947 4.120 0.001 0.000 0.247 52 V C 2.416 178.202 176.094 -0.513 0.000 1.048 52 V CA 1.239 63.347 62.300 -0.319 0.000 1.049 52 V CB -0.387 31.313 31.823 -0.204 0.000 0.672 52 V HN 0.131 nan 8.190 nan 0.000 0.457 53 K N 0.310 120.198 120.400 -0.852 0.000 2.148 53 K HA -0.129 4.192 4.320 0.001 0.000 0.204 53 K C 2.160 178.540 176.600 -0.368 0.000 1.050 53 K CA 1.286 57.115 56.287 -0.763 0.000 0.942 53 K CB -0.223 31.734 32.500 -0.905 0.000 0.724 53 K HN 0.446 nan 8.250 nan 0.000 0.446 54 A N 1.590 124.233 122.820 -0.295 0.000 1.873 54 A HA -0.145 4.175 4.320 0.001 0.000 0.215 54 A C 1.576 179.074 177.584 -0.143 0.000 1.186 54 A CA 1.475 53.404 52.037 -0.180 0.000 0.616 54 A CB -0.276 18.634 19.000 -0.151 0.000 0.823 54 A HN 0.296 nan 8.150 nan 0.000 0.442 55 K N -0.742 119.569 120.400 -0.149 0.000 2.589 55 K HA 0.132 4.453 4.320 0.001 0.000 0.192 55 K C -0.140 176.404 176.600 -0.094 0.000 1.029 55 K CA 0.124 56.347 56.287 -0.105 0.000 1.031 55 K CB -0.082 32.361 32.500 -0.095 0.000 0.821 55 K HN 0.335 nan 8.250 nan 0.000 0.502 56 I N 0.000 120.500 120.570 -0.116 0.000 0.000 56 I HA 0.000 4.170 4.170 0.001 0.000 0.000 56 I CA 0.000 61.252 61.300 -0.081 0.000 0.000 56 I CB 0.000 37.944 38.000 -0.094 0.000 0.000 56 I HN 0.000 nan 8.210 nan 0.000 0.000