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_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.237 175.328 -0.152 0.000 0.993 2 H CA 0.000 55.914 56.048 -0.223 0.000 1.023 2 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 3 Y N 1.340 121.645 120.300 0.008 0.000 2.426 3 Y HA 0.065 4.615 4.550 0.000 0.000 0.344 3 Y C 1.402 177.413 175.900 0.184 0.000 1.256 3 Y CA 0.203 58.336 58.100 0.055 0.000 1.451 3 Y CB 0.376 38.809 38.460 -0.046 0.000 1.342 3 Y HN 0.375 nan 8.280 nan 0.000 0.600 4 E N 2.033 122.387 120.200 0.258 0.000 2.392 4 E HA 0.072 4.422 4.350 0.000 0.000 0.264 4 E C -0.612 176.064 176.600 0.127 0.000 1.024 4 E CA 0.053 56.538 56.400 0.142 0.000 0.903 4 E CB 0.515 30.254 29.700 0.064 0.000 0.963 4 E HN 0.617 nan 8.360 nan 0.000 0.432 5 E N -0.125 120.124 120.200 0.082 0.000 2.336 5 E HA 0.667 5.017 4.350 0.000 0.000 0.267 5 E C -0.170 176.437 176.600 0.012 0.000 0.906 5 E CA -0.909 55.526 56.400 0.058 0.000 0.781 5 E CB 2.090 31.834 29.700 0.072 0.000 1.261 5 E HN 0.618 nan 8.360 nan 0.000 0.436 6 G N 1.496 110.296 108.800 -0.000 0.000 2.541 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 -2.936 171.943 174.900 -0.034 0.000 1.286 6 G CA -1.363 43.728 45.100 -0.016 0.000 0.894 6 G HN 0.348 nan 8.290 nan 0.000 0.575 7 P HA 0.334 nan 4.420 nan 0.000 0.261 7 P C 1.167 178.425 177.300 -0.069 0.000 1.173 7 P CA 2.334 65.405 63.100 -0.048 0.000 0.760 7 P CB 0.538 32.216 31.700 -0.036 0.000 0.783 8 G N 2.629 111.367 108.800 -0.104 0.000 2.189 8 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 8 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 8 G C 0.963 175.764 174.900 -0.165 0.000 0.975 8 G CA 0.151 45.161 45.100 -0.150 0.000 0.644 8 G HN 0.513 nan 8.290 nan 0.000 0.537 9 K N 0.133 120.457 120.400 -0.127 0.000 2.412 9 K HA 0.118 4.438 4.320 0.000 0.000 0.202 9 K C 1.243 177.776 176.600 -0.111 0.000 1.102 9 K CA 0.644 56.868 56.287 -0.105 0.000 1.027 9 K CB 0.241 32.712 32.500 -0.049 0.000 0.931 9 K HN 0.599 nan 8.250 nan 0.000 0.557 10 N N 1.700 120.326 118.700 -0.124 0.000 2.376 10 N HA 0.074 4.814 4.740 0.000 0.000 0.249 10 N C 0.211 175.624 175.510 -0.163 0.000 1.140 10 N CA -0.273 52.710 53.050 -0.112 0.000 0.870 10 N CB -0.379 38.068 38.487 -0.067 0.000 1.124 10 N HN 0.208 nan 8.380 nan 0.000 0.505 11 I N -4.298 116.121 120.570 -0.252 0.000 2.828 11 I HA 0.521 4.691 4.170 0.000 0.000 0.302 11 I C -1.918 174.012 176.117 -0.311 0.000 1.101 11 I CA -2.136 58.956 61.300 -0.345 0.000 1.031 11 I CB 2.290 39.846 38.000 -0.741 0.000 1.231 11 I HN -0.348 nan 8.210 nan 0.000 0.427 12 P HA 0.073 nan 4.420 nan 0.000 0.241 12 P C -0.164 177.144 177.300 0.014 0.000 1.191 12 P CA 0.760 63.826 63.100 -0.057 0.000 0.771 12 P CB -0.165 31.541 31.700 0.010 0.000 0.929 13 F N -1.504 118.375 119.950 -0.119 0.000 2.556 13 F HA 0.731 5.258 4.527 0.000 0.000 0.327 13 F C 0.137 175.887 175.800 -0.084 0.000 1.059 13 F CA -1.715 56.216 58.000 -0.114 0.000 0.953 13 F CB 0.836 39.738 39.000 -0.162 0.000 1.227 13 F HN -0.352 nan 8.300 nan 0.000 0.478 14 S N 0.618 116.351 115.700 0.055 0.000 2.525 14 S HA 0.481 4.951 4.470 0.000 0.000 0.278 14 S C 0.134 174.750 174.600 0.027 0.000 1.234 14 S CA -0.292 57.891 58.200 -0.029 0.000 1.058 14 S CB 1.165 64.365 63.200 -0.001 0.000 0.983 14 S HN 1.126 nan 8.310 nan 0.000 0.495 15 V N 2.607 122.489 119.914 -0.053 0.000 3.085 15 V HA 0.466 4.586 4.120 0.000 0.000 0.345 15 V C 1.261 177.331 176.094 -0.039 0.000 1.397 15 V CA -0.006 62.284 62.300 -0.016 0.000 1.165 15 V CB -0.091 31.710 31.823 -0.037 0.000 1.153 15 V HN 0.759 nan 8.190 nan 0.000 0.495 16 E N 1.986 122.167 120.200 -0.031 0.000 2.072 16 E HA -0.088 4.262 4.350 0.000 0.000 0.191 16 E C 1.049 177.632 176.600 -0.029 0.000 0.985 16 E CA 1.205 57.588 56.400 -0.028 0.000 0.801 16 E CB 0.047 29.737 29.700 -0.016 0.000 0.750 16 E HN 0.763 nan 8.360 nan 0.000 0.452 17 N N -0.140 118.547 118.700 -0.021 0.000 2.443 17 N HA 0.028 4.768 4.740 0.000 0.000 0.269 17 N C 0.375 175.822 175.510 -0.104 0.000 0.985 17 N CA -0.105 52.926 53.050 -0.031 0.000 0.921 17 N CB 0.992 39.501 38.487 0.037 0.000 1.195 17 N HN 0.120 nan 8.380 nan 0.000 0.492 18 K N 2.546 122.783 120.400 -0.272 0.000 2.280 18 K HA -0.084 4.236 4.320 0.000 0.000 0.202 18 K C 0.775 177.052 176.600 -0.538 0.000 1.047 18 K CA 1.010 57.020 56.287 -0.463 0.000 0.942 18 K CB 0.004 32.087 32.500 -0.695 0.000 0.739 18 K HN 0.529 nan 8.250 nan 0.000 0.457 19 W N 1.185 122.502 121.300 0.027 0.000 2.494 19 W HA 0.206 4.866 4.660 -0.000 0.000 0.286 19 W C 2.601 179.136 176.519 0.027 0.000 1.218 19 W CA -0.205 57.155 57.345 0.024 0.000 1.313 19 W CB 0.056 29.527 29.460 0.018 0.000 1.105 19 W HN -0.042 nan 8.180 nan 0.000 0.561 20 R N 0.740 121.342 120.500 0.170 0.000 2.092 20 R HA -0.162 4.178 4.340 0.000 0.000 0.231 20 R C 2.127 178.475 176.300 0.080 0.000 1.119 20 R CA 1.331 57.501 56.100 0.117 0.000 0.970 20 R CB -0.610 29.741 30.300 0.085 0.000 0.864 20 R HN 0.193 nan 8.270 nan 0.000 0.440 21 L N 1.078 122.327 121.223 0.043 0.000 2.046 21 L HA -0.168 4.172 4.340 0.000 0.000 0.208 21 L C 2.090 178.978 176.870 0.031 0.000 1.077 21 L CA 1.520 56.380 54.840 0.034 0.000 0.747 21 L CB -0.654 41.410 42.059 0.009 0.000 0.896 21 L HN 0.209 nan 8.230 nan 0.000 0.432 22 L N -0.073 121.176 121.223 0.042 0.000 2.042 22 L HA -0.111 4.229 4.340 0.000 0.000 0.210 22 L C 2.486 179.421 176.870 0.109 0.000 1.076 22 L CA 2.099 56.992 54.840 0.087 0.000 0.749 22 L CB -1.161 41.003 42.059 0.174 0.000 0.893 22 L HN 0.316 nan 8.230 nan 0.000 0.432 23 A N -0.995 121.895 122.820 0.115 0.000 1.898 23 A HA -0.185 4.135 4.320 0.000 0.000 0.216 23 A C 2.206 179.832 177.584 0.069 0.000 1.181 23 A CA 1.960 54.055 52.037 0.096 0.000 0.620 23 A CB -0.475 18.582 19.000 0.095 0.000 0.819 23 A HN 0.452 nan 8.150 nan 0.000 0.442 24 M N -0.833 118.794 119.600 0.044 0.000 2.067 24 M HA -0.117 4.363 4.480 0.000 0.000 0.260 24 M C 2.378 178.674 176.300 -0.008 0.000 1.069 24 M CA 1.646 56.947 55.300 0.001 0.000 1.117 24 M CB -1.216 31.360 32.600 -0.041 0.000 1.334 24 M HN 0.452 nan 8.290 nan 0.000 0.407 25 M N -1.039 118.560 119.600 -0.002 0.000 2.159 25 M HA -0.179 4.301 4.480 0.000 0.000 0.263 25 M C 2.125 178.585 176.300 0.267 0.000 1.063 25 M CA 1.539 56.898 55.300 0.099 0.000 1.110 25 M CB -0.805 31.887 32.600 0.155 0.000 1.374 25 M HN 0.274 nan 8.290 nan 0.000 0.411 26 T N 1.239 115.900 114.554 0.179 0.000 2.708 26 T HA -0.073 4.277 4.350 0.000 0.000 0.266 26 T C 1.804 176.593 174.700 0.148 0.000 1.037 26 T CA 1.119 63.319 62.100 0.166 0.000 1.146 26 T CB -0.203 68.733 68.868 0.114 0.000 0.865 26 T HN 0.293 nan 8.240 nan 0.000 0.435 27 L N -0.313 120.977 121.223 0.112 0.000 2.017 27 L HA -0.034 4.306 4.340 0.000 0.000 0.208 27 L C 2.224 179.150 176.870 0.093 0.000 1.073 27 L CA 1.366 56.256 54.840 0.083 0.000 0.745 27 L CB -0.572 41.523 42.059 0.061 0.000 0.894 27 L HN 0.226 nan 8.230 nan 0.000 0.432 28 F N 0.655 120.538 119.950 -0.112 0.000 2.010 28 F HA -0.285 4.242 4.527 0.000 0.000 0.296 28 F C 2.246 177.913 175.800 -0.223 0.000 1.146 28 F CA 1.765 59.612 58.000 -0.253 0.000 1.181 28 F CB -0.577 38.129 39.000 -0.490 0.000 0.965 28 F HN -0.148 nan 8.300 nan 0.000 0.480 29 F N 0.246 120.250 119.950 0.091 0.000 2.186 29 F HA -0.018 4.509 4.527 0.000 0.000 0.299 29 F C 2.649 178.454 175.800 0.007 0.000 1.090 29 F CA 1.026 59.012 58.000 -0.023 0.000 1.307 29 F CB -1.260 37.771 39.000 0.051 0.000 1.019 29 F HN 0.109 nan 8.300 nan 0.000 0.489 30 G N -0.187 108.744 108.800 0.218 0.000 2.418 30 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 30 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 30 G C 1.779 176.775 174.900 0.159 0.000 1.158 30 G CA 1.105 46.314 45.100 0.181 0.000 0.771 30 G HN 0.438 nan 8.290 nan 0.000 0.545 31 S N 0.764 116.499 115.700 0.058 0.000 2.368 31 S HA 0.023 4.493 4.470 0.000 0.000 0.225 31 S C 2.487 177.099 174.600 0.020 0.000 1.030 31 S CA 1.615 59.820 58.200 0.007 0.000 0.999 31 S CB -0.926 62.240 63.200 -0.057 0.000 0.844 31 S HN 0.441 nan 8.310 nan 0.000 0.459 32 G N 0.595 109.381 108.800 -0.023 0.000 2.421 32 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 32 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 32 G C 1.229 176.218 174.900 0.149 0.000 1.171 32 G CA 0.801 45.898 45.100 -0.005 0.000 0.775 32 G HN 0.527 nan 8.290 nan 0.000 0.543 33 F N 2.205 122.208 119.950 0.088 0.000 2.234 33 F HA 0.195 4.722 4.527 -0.000 0.000 0.299 33 F C 2.689 178.679 175.800 0.316 0.000 1.087 33 F CA 1.145 59.253 58.000 0.179 0.000 1.340 33 F CB 0.016 39.121 39.000 0.175 0.000 1.031 33 F HN 0.214 nan 8.300 nan 0.000 0.500 34 A N 0.114 123.156 122.820 0.370 0.000 1.970 34 A HA 0.103 4.423 4.320 0.000 0.000 0.216 34 A C 2.393 180.224 177.584 0.410 0.000 1.170 34 A CA 1.100 53.391 52.037 0.424 0.000 0.645 34 A CB -1.367 17.837 19.000 0.340 0.000 0.816 34 A HN 0.436 nan 8.150 nan 0.000 0.447 35 A N 0.929 123.866 122.820 0.195 0.000 1.896 35 A HA -0.163 4.157 4.320 0.000 0.000 0.220 35 A C 0.277 177.918 177.584 0.096 0.000 1.206 35 A CA 2.250 54.361 52.037 0.124 0.000 0.647 35 A CB -1.880 17.136 19.000 0.026 0.000 0.828 35 A HN 0.450 nan 8.150 nan 0.000 0.455 36 P HA -0.126 nan 4.420 nan 0.000 0.215 36 P C 1.082 178.227 177.300 -0.259 0.000 1.153 36 P CA 1.137 64.104 63.100 -0.221 0.000 0.853 36 P CB -0.214 31.228 31.700 -0.430 0.000 0.788 37 F N -2.194 117.703 119.950 -0.089 0.000 2.126 37 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 37 F C 2.035 177.696 175.800 -0.233 0.000 1.096 37 F CA 1.261 59.157 58.000 -0.173 0.000 1.255 37 F CB -1.221 37.645 39.000 -0.225 0.000 0.997 37 F HN -0.151 nan 8.300 nan 0.000 0.479 38 F N -0.301 119.728 119.950 0.131 0.000 2.259 38 F HA -0.058 4.469 4.527 0.000 0.000 0.298 38 F C 2.227 178.067 175.800 0.067 0.000 1.088 38 F CA 0.831 58.883 58.000 0.086 0.000 1.358 38 F CB -0.652 38.385 39.000 0.061 0.000 1.040 38 F HN -0.103 nan 8.300 nan 0.000 0.505 39 I N -1.108 119.559 120.570 0.162 0.000 2.353 39 I HA -0.221 3.949 4.170 0.000 0.000 0.248 39 I C 2.216 178.389 176.117 0.095 0.000 1.119 39 I CA 0.659 62.030 61.300 0.118 0.000 1.417 39 I CB -0.420 37.606 38.000 0.044 0.000 1.078 39 I HN -0.097 nan 8.210 nan 0.000 0.421 40 V N 1.008 120.924 119.914 0.005 0.000 2.295 40 V HA -0.284 3.836 4.120 0.000 0.000 0.246 40 V C 2.651 178.737 176.094 -0.013 0.000 1.049 40 V CA 2.006 64.286 62.300 -0.034 0.000 1.024 40 V CB -0.733 31.033 31.823 -0.095 0.000 0.648 40 V HN 0.433 nan 8.190 nan 0.000 0.447 41 R N -0.447 120.041 120.500 -0.019 0.000 2.081 41 R HA -0.253 4.087 4.340 0.000 0.000 0.235 41 R C 2.398 178.726 176.300 0.046 0.000 1.131 41 R CA 2.260 58.346 56.100 -0.024 0.000 0.960 41 R CB -0.492 29.746 30.300 -0.103 0.000 0.856 41 R HN 0.721 nan 8.270 nan 0.000 0.436 42 H N 0.331 119.407 119.070 0.011 0.000 2.352 42 H HA -0.091 4.465 4.556 0.000 0.000 0.299 42 H C 1.912 177.243 175.328 0.006 0.000 1.097 42 H CA 2.111 58.174 56.048 0.026 0.000 1.311 42 H CB 0.039 29.828 29.762 0.044 0.000 1.377 42 H HN 0.221 nan 8.280 nan 0.000 0.504 43 Q N 0.039 119.775 119.800 -0.106 0.000 2.167 43 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 43 Q C 2.627 178.549 176.000 -0.131 0.000 0.970 43 Q CA 1.066 56.769 55.803 -0.166 0.000 0.855 43 Q CB -0.018 28.684 28.738 -0.061 0.000 0.911 43 Q HN 0.549 nan 8.270 nan 0.000 0.438 44 L N -0.169 121.004 121.223 -0.083 0.000 2.156 44 L HA -0.071 4.269 4.340 0.000 0.000 0.208 44 L C 1.934 178.764 176.870 -0.065 0.000 1.095 44 L CA 0.574 55.376 54.840 -0.063 0.000 0.770 44 L CB -0.210 41.823 42.059 -0.044 0.000 0.914 44 L HN 0.136 nan 8.230 nan 0.000 0.439 45 L N -0.619 120.560 121.223 -0.073 0.000 2.612 45 L HA -0.022 4.318 4.340 0.000 0.000 0.230 45 L C 1.974 178.795 176.870 -0.082 0.000 1.140 45 L CA 0.323 55.129 54.840 -0.056 0.000 0.896 45 L CB -0.142 41.908 42.059 -0.016 0.000 1.065 45 L HN 0.193 nan 8.230 nan 0.000 0.447 46 K N 0.044 120.364 120.400 -0.134 0.000 2.168 46 K HA 0.111 4.431 4.320 0.000 0.000 0.201 46 K C 0.591 177.144 176.600 -0.078 0.000 1.049 46 K CA 0.507 56.715 56.287 -0.132 0.000 0.974 46 K CB 0.614 32.989 32.500 -0.208 0.000 0.792 46 K HN 0.010 nan 8.250 nan 0.000 0.463 47 K N 0.000 120.356 120.400 -0.074 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 47 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543