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 1occ_1_Y DATA FIRST_RESID 1 DATA SEQUENCE SHYEEGPGKN IPFSVENKWR LLAMMTLFFG SGFAAPFFIV RHQLLKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.428 174.600 -0.286 0.000 1.055 1 S CA 0.000 58.005 58.200 -0.326 0.000 1.107 1 S CB 0.000 63.119 63.200 -0.135 0.000 0.593 2 H N 1.244 120.085 119.070 -0.381 0.000 2.566 2 H HA 0.161 4.717 4.556 0.000 0.000 0.280 2 H C -0.486 174.736 175.328 -0.176 0.000 1.042 2 H CA 0.052 55.958 56.048 -0.238 0.000 1.168 2 H CB -0.297 29.343 29.762 -0.203 0.000 1.340 2 H HN 0.464 nan 8.280 nan 0.000 0.597 3 Y N 1.627 121.976 120.300 0.082 0.000 2.480 3 Y HA 0.060 4.610 4.550 0.000 0.000 0.341 3 Y C 1.192 177.105 175.900 0.022 0.000 1.031 3 Y CA -0.666 57.455 58.100 0.035 0.000 1.295 3 Y CB 0.214 38.680 38.460 0.009 0.000 1.162 3 Y HN -0.002 nan 8.280 nan 0.000 0.523 4 E N 2.918 123.222 120.200 0.174 0.000 2.418 4 E HA 0.045 4.395 4.350 0.000 0.000 0.261 4 E C -0.435 176.201 176.600 0.060 0.000 1.070 4 E CA 0.129 56.578 56.400 0.083 0.000 0.931 4 E CB 0.573 30.300 29.700 0.044 0.000 0.954 4 E HN 0.680 nan 8.360 nan 0.000 0.439 5 E N -0.621 119.599 120.200 0.033 0.000 2.359 5 E HA 0.689 5.039 4.350 0.000 0.000 0.266 5 E C -0.370 176.228 176.600 -0.004 0.000 0.920 5 E CA -0.761 55.648 56.400 0.015 0.000 0.788 5 E CB 1.943 31.657 29.700 0.022 0.000 1.279 5 E HN 0.608 nan 8.360 nan 0.000 0.438 6 G N 1.237 110.029 108.800 -0.014 0.000 2.555 6 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 6 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 6 G C -2.895 171.985 174.900 -0.034 0.000 1.275 6 G CA -1.377 43.711 45.100 -0.020 0.000 0.871 6 G HN 0.357 nan 8.290 nan 0.000 0.603 7 P HA 0.311 nan 4.420 nan 0.000 0.263 7 P C 1.233 178.502 177.300 -0.053 0.000 1.175 7 P CA 2.404 65.481 63.100 -0.039 0.000 0.761 7 P CB 0.486 32.170 31.700 -0.027 0.000 0.794 8 G N 2.708 111.463 108.800 -0.076 0.000 2.184 8 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 8 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 8 G C 0.823 175.643 174.900 -0.132 0.000 0.975 8 G CA 0.413 45.451 45.100 -0.103 0.000 0.642 8 G HN 0.581 nan 8.290 nan 0.000 0.536 9 K N 0.027 120.360 120.400 -0.111 0.000 2.402 9 K HA 0.097 4.417 4.320 0.000 0.000 0.203 9 K C 1.197 177.726 176.600 -0.120 0.000 1.077 9 K CA 0.398 56.623 56.287 -0.103 0.000 1.051 9 K CB 0.252 32.720 32.500 -0.053 0.000 0.907 9 K HN 0.438 nan 8.250 nan 0.000 0.554 10 N N 2.015 120.634 118.700 -0.135 0.000 2.327 10 N HA 0.058 4.798 4.740 0.000 0.000 0.231 10 N C 0.088 175.482 175.510 -0.193 0.000 1.130 10 N CA -0.212 52.758 53.050 -0.134 0.000 0.845 10 N CB -0.287 38.143 38.487 -0.094 0.000 1.073 10 N HN 0.251 nan 8.380 nan 0.000 0.496 11 I N -3.962 116.431 120.570 -0.295 0.000 2.828 11 I HA 0.518 4.688 4.170 0.000 0.000 0.302 11 I C -2.015 173.837 176.117 -0.442 0.000 1.101 11 I CA -2.194 58.831 61.300 -0.458 0.000 1.031 11 I CB 2.321 39.788 38.000 -0.888 0.000 1.231 11 I HN -0.335 nan 8.210 nan 0.000 0.427 12 P HA 0.134 nan 4.420 nan 0.000 0.249 12 P C -0.560 176.700 177.300 -0.066 0.000 1.241 12 P CA 0.474 63.488 63.100 -0.144 0.000 0.781 12 P CB -0.348 31.333 31.700 -0.031 0.000 1.088 13 F N -2.289 117.608 119.950 -0.088 0.000 2.588 13 F HA 0.653 5.180 4.527 0.000 0.000 0.310 13 F C -0.111 175.653 175.800 -0.061 0.000 1.082 13 F CA -1.900 56.048 58.000 -0.085 0.000 0.929 13 F CB 0.790 39.713 39.000 -0.128 0.000 1.254 13 F HN -0.352 nan 8.300 nan 0.000 0.455 14 S N 1.186 116.952 115.700 0.110 0.000 2.510 14 S HA 0.300 4.770 4.470 0.000 0.000 0.279 14 S C 0.053 174.723 174.600 0.118 0.000 1.284 14 S CA -0.306 57.923 58.200 0.048 0.000 1.059 14 S CB 1.069 64.295 63.200 0.043 0.000 0.901 14 S HN 0.806 nan 8.310 nan 0.000 0.491 15 V N 5.323 125.259 119.914 0.037 0.000 3.319 15 V HA 0.244 4.364 4.120 0.000 0.000 0.317 15 V C 1.263 177.363 176.094 0.010 0.000 1.411 15 V CA -0.010 62.325 62.300 0.059 0.000 1.112 15 V CB 0.000 31.846 31.823 0.038 0.000 1.031 15 V HN 0.833 nan 8.190 nan 0.000 0.448 16 E N 1.051 121.255 120.200 0.007 0.000 2.107 16 E HA -0.017 4.333 4.350 0.000 0.000 0.191 16 E C 0.928 177.528 176.600 -0.001 0.000 0.982 16 E CA 0.593 56.992 56.400 -0.001 0.000 0.809 16 E CB -0.076 29.625 29.700 0.001 0.000 0.756 16 E HN 0.568 nan 8.360 nan 0.000 0.459 17 N N 1.052 119.759 118.700 0.011 0.000 2.476 17 N HA 0.012 4.752 4.740 0.000 0.000 0.257 17 N C 0.705 176.190 175.510 -0.042 0.000 0.970 17 N CA -0.151 52.908 53.050 0.014 0.000 0.938 17 N CB 1.125 39.652 38.487 0.066 0.000 1.144 17 N HN -0.080 nan 8.380 nan 0.000 0.500 18 K N 2.375 122.669 120.400 -0.177 0.000 2.211 18 K HA -0.103 4.217 4.320 0.000 0.000 0.204 18 K C 0.654 176.998 176.600 -0.427 0.000 1.047 18 K CA 1.155 57.214 56.287 -0.380 0.000 0.935 18 K CB -0.096 32.026 32.500 -0.631 0.000 0.728 18 K HN 0.526 nan 8.250 nan 0.000 0.452 19 W N 1.098 122.413 121.300 0.024 0.000 2.576 19 W HA 0.227 4.887 4.660 0.000 0.000 0.275 19 W C 2.433 178.966 176.519 0.023 0.000 1.241 19 W CA -0.319 57.039 57.345 0.021 0.000 1.328 19 W CB 0.122 29.592 29.460 0.016 0.000 1.092 19 W HN -0.078 nan 8.180 nan 0.000 0.586 20 R N 0.292 120.912 120.500 0.199 0.000 2.075 20 R HA -0.146 4.194 4.340 0.000 0.000 0.232 20 R C 2.142 178.497 176.300 0.093 0.000 1.126 20 R CA 1.471 57.650 56.100 0.131 0.000 0.963 20 R CB -0.865 29.493 30.300 0.096 0.000 0.858 20 R HN 0.159 nan 8.270 nan 0.000 0.435 21 L N 1.234 122.493 121.223 0.060 0.000 2.012 21 L HA -0.200 4.140 4.340 0.000 0.000 0.210 21 L C 2.090 178.976 176.870 0.027 0.000 1.073 21 L CA 1.626 56.483 54.840 0.029 0.000 0.748 21 L CB -0.524 41.537 42.059 0.003 0.000 0.891 21 L HN 0.210 nan 8.230 nan 0.000 0.431 22 L N -0.916 120.337 121.223 0.050 0.000 2.043 22 L HA -0.288 4.052 4.340 0.000 0.000 0.212 22 L C 2.540 179.482 176.870 0.121 0.000 1.075 22 L CA 1.777 56.677 54.840 0.100 0.000 0.752 22 L CB -0.633 41.566 42.059 0.234 0.000 0.891 22 L HN 0.497 nan 8.230 nan 0.000 0.432 23 A N -0.342 122.556 122.820 0.129 0.000 1.858 23 A HA -0.279 4.041 4.320 0.000 0.000 0.216 23 A C 2.195 179.826 177.584 0.078 0.000 1.190 23 A CA 1.978 54.078 52.037 0.104 0.000 0.617 23 A CB -0.534 18.524 19.000 0.096 0.000 0.827 23 A HN 0.440 nan 8.150 nan 0.000 0.443 24 M N -1.217 118.413 119.600 0.051 0.000 2.080 24 M HA -0.211 4.269 4.480 0.000 0.000 0.260 24 M C 2.460 178.770 176.300 0.017 0.000 1.068 24 M CA 1.967 57.274 55.300 0.011 0.000 1.109 24 M CB -0.503 32.071 32.600 -0.044 0.000 1.342 24 M HN 0.437 nan 8.290 nan 0.000 0.405 25 M N -1.036 118.583 119.600 0.032 0.000 2.159 25 M HA -0.167 4.313 4.480 0.000 0.000 0.263 25 M C 2.114 178.606 176.300 0.320 0.000 1.063 25 M CA 1.537 56.942 55.300 0.176 0.000 1.110 25 M CB -0.660 32.061 32.600 0.201 0.000 1.374 25 M HN 0.268 nan 8.290 nan 0.000 0.411 26 T N 0.981 115.653 114.554 0.198 0.000 2.708 26 T HA -0.115 4.235 4.350 0.000 0.000 0.266 26 T C 1.685 176.476 174.700 0.152 0.000 1.037 26 T CA 1.184 63.387 62.100 0.172 0.000 1.146 26 T CB -0.115 68.825 68.868 0.119 0.000 0.865 26 T HN 0.121 nan 8.240 nan 0.000 0.435 27 L N 0.092 121.387 121.223 0.119 0.000 2.056 27 L HA 0.119 4.459 4.340 0.000 0.000 0.207 27 L C 1.921 178.840 176.870 0.081 0.000 1.078 27 L CA 1.368 56.260 54.840 0.085 0.000 0.749 27 L CB -0.973 41.125 42.059 0.064 0.000 0.901 27 L HN 0.223 nan 8.230 nan 0.000 0.433 28 F N -0.048 119.840 119.950 -0.104 0.000 1.997 28 F HA -0.307 4.220 4.527 0.000 0.000 0.296 28 F C 2.300 177.955 175.800 -0.242 0.000 1.160 28 F CA 1.795 59.640 58.000 -0.259 0.000 1.176 28 F CB -0.681 38.020 39.000 -0.497 0.000 0.964 28 F HN 0.013 nan 8.300 nan 0.000 0.484 29 F N 0.690 120.638 119.950 -0.002 0.000 2.234 29 F HA 0.021 4.548 4.527 0.000 0.000 0.299 29 F C 2.653 178.442 175.800 -0.019 0.000 1.087 29 F CA 1.162 59.107 58.000 -0.093 0.000 1.340 29 F CB -1.506 37.518 39.000 0.039 0.000 1.031 29 F HN 0.123 nan 8.300 nan 0.000 0.500 30 G N -0.195 108.720 108.800 0.192 0.000 2.421 30 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 30 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 30 G C 1.820 176.810 174.900 0.150 0.000 1.171 30 G CA 1.204 46.406 45.100 0.169 0.000 0.775 30 G HN 0.439 nan 8.290 nan 0.000 0.543 31 S N 0.632 116.363 115.700 0.052 0.000 2.419 31 S HA 0.066 4.536 4.470 0.000 0.000 0.233 31 S C 2.422 177.031 174.600 0.016 0.000 1.016 31 S CA 1.507 59.716 58.200 0.015 0.000 0.974 31 S CB -0.631 62.543 63.200 -0.045 0.000 0.786 31 S HN 0.447 nan 8.310 nan 0.000 0.492 32 G N 0.424 109.207 108.800 -0.028 0.000 2.402 32 G HA2 -0.071 3.889 3.960 0.000 0.000 0.216 32 G HA3 -0.071 3.889 3.960 0.000 0.000 0.216 32 G C 1.166 176.143 174.900 0.128 0.000 1.162 32 G CA 0.617 45.703 45.100 -0.024 0.000 0.777 32 G HN 0.536 nan 8.290 nan 0.000 0.539 33 F N 2.114 122.112 119.950 0.079 0.000 2.325 33 F HA 0.279 4.806 4.527 0.000 0.000 0.299 33 F C 2.606 178.593 175.800 0.311 0.000 1.090 33 F CA 0.979 59.082 58.000 0.172 0.000 1.392 33 F CB 0.139 39.239 39.000 0.167 0.000 1.053 33 F HN 0.203 nan 8.300 nan 0.000 0.521 34 A N 0.014 123.041 122.820 0.344 0.000 2.021 34 A HA 0.158 4.478 4.320 0.000 0.000 0.216 34 A C 2.373 180.212 177.584 0.425 0.000 1.163 34 A CA 0.982 53.278 52.037 0.431 0.000 0.676 34 A CB -1.274 17.966 19.000 0.400 0.000 0.818 34 A HN 0.405 nan 8.150 nan 0.000 0.453 35 A N 1.019 123.962 122.820 0.204 0.000 1.884 35 A HA -0.147 4.173 4.320 0.000 0.000 0.219 35 A C 0.260 177.888 177.584 0.074 0.000 1.197 35 A CA 2.204 54.318 52.037 0.128 0.000 0.637 35 A CB -1.850 17.166 19.000 0.027 0.000 0.827 35 A HN 0.436 nan 8.150 nan 0.000 0.450 36 P HA -0.138 nan 4.420 nan 0.000 0.216 36 P C 1.028 178.142 177.300 -0.309 0.000 1.150 36 P CA 1.164 64.109 63.100 -0.258 0.000 0.837 36 P CB -0.194 31.224 31.700 -0.471 0.000 0.786 37 F N -2.122 117.762 119.950 -0.109 0.000 2.102 37 F HA -0.130 4.397 4.527 0.000 0.000 0.298 37 F C 2.028 177.690 175.800 -0.230 0.000 1.105 37 F CA 1.358 59.242 58.000 -0.192 0.000 1.239 37 F CB -1.425 37.418 39.000 -0.261 0.000 0.991 37 F HN -0.145 nan 8.300 nan 0.000 0.474 38 F N -0.332 119.692 119.950 0.124 0.000 2.407 38 F HA -0.056 4.471 4.527 0.000 0.000 0.299 38 F C 2.192 178.027 175.800 0.058 0.000 1.097 38 F CA 0.699 58.747 58.000 0.081 0.000 1.422 38 F CB -0.688 38.349 39.000 0.061 0.000 1.067 38 F HN -0.069 nan 8.300 nan 0.000 0.539 39 I N -1.157 119.499 120.570 0.143 0.000 2.233 39 I HA -0.215 3.955 4.170 0.000 0.000 0.243 39 I C 2.258 178.428 176.117 0.088 0.000 1.093 39 I CA 0.703 62.065 61.300 0.104 0.000 1.380 39 I CB -0.549 37.469 38.000 0.030 0.000 1.067 39 I HN -0.124 nan 8.210 nan 0.000 0.413 40 V N 0.943 120.855 119.914 -0.003 0.000 2.287 40 V HA -0.315 3.805 4.120 0.000 0.000 0.248 40 V C 2.653 178.743 176.094 -0.006 0.000 1.053 40 V CA 1.946 64.227 62.300 -0.031 0.000 1.027 40 V CB -0.780 30.989 31.823 -0.090 0.000 0.646 40 V HN 0.394 nan 8.190 nan 0.000 0.447 41 R N -0.830 119.668 120.500 -0.003 0.000 2.083 41 R HA -0.236 4.104 4.340 0.000 0.000 0.237 41 R C 2.516 178.852 176.300 0.061 0.000 1.137 41 R CA 2.088 58.190 56.100 0.002 0.000 0.951 41 R CB -0.575 29.704 30.300 -0.034 0.000 0.851 41 R HN 0.730 nan 8.270 nan 0.000 0.434 42 H N -0.005 119.082 119.070 0.028 0.000 2.352 42 H HA -0.127 4.429 4.556 0.000 0.000 0.299 42 H C 1.691 177.026 175.328 0.012 0.000 1.097 42 H CA 1.609 57.677 56.048 0.035 0.000 1.311 42 H CB 0.275 30.066 29.762 0.049 0.000 1.377 42 H HN 0.301 nan 8.280 nan 0.000 0.504 43 Q N 0.067 119.812 119.800 -0.092 0.000 2.172 43 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 43 Q C 2.455 178.377 176.000 -0.130 0.000 0.964 43 Q CA 0.435 56.143 55.803 -0.158 0.000 0.855 43 Q CB 0.048 28.759 28.738 -0.045 0.000 0.918 43 Q HN 0.373 nan 8.270 nan 0.000 0.444 44 L N -0.069 121.107 121.223 -0.078 0.000 2.376 44 L HA -0.058 4.282 4.340 0.000 0.000 0.219 44 L C 1.306 178.137 176.870 -0.065 0.000 1.133 44 L CA 1.141 55.945 54.840 -0.060 0.000 0.816 44 L CB -0.145 41.891 42.059 -0.039 0.000 0.933 44 L HN 0.096 nan 8.230 nan 0.000 0.449 45 L N -0.167 121.004 121.223 -0.087 0.000 3.047 45 L HA 0.247 4.587 4.340 0.000 0.000 0.242 45 L C -0.146 176.658 176.870 -0.109 0.000 1.315 45 L CA -0.076 54.722 54.840 -0.070 0.000 1.042 45 L CB -0.227 41.816 42.059 -0.026 0.000 1.420 45 L HN 0.034 nan 8.230 nan 0.000 0.517 46 K N 1.616 121.944 120.400 -0.119 0.000 2.482 46 K HA 0.725 5.045 4.320 0.000 0.000 0.251 46 K C -0.782 175.776 176.600 -0.069 0.000 0.936 46 K CA -0.759 55.458 56.287 -0.118 0.000 0.791 46 K CB 3.102 35.490 32.500 -0.186 0.000 1.213 46 K HN 0.015 nan 8.250 nan 0.000 0.428 47 K N 0.000 120.371 120.400 -0.048 0.000 0.000 47 K HA 0.000 4.320 4.320 0.000 0.000 0.000 47 K CA 0.000 56.269 56.287 -0.031 0.000 0.000 47 K CB 0.000 32.483 32.500 -0.028 0.000 0.000 47 K HN 0.000 nan 8.250 nan 0.000 0.000