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 2zxw_1_Y 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 0.000 175.177 175.328 -0.252 0.000 0.993 2 H CA 0.000 55.848 56.048 -0.334 0.000 1.023 2 H CB 0.000 29.662 29.762 -0.167 0.000 1.292 3 Y N 0.746 121.297 120.300 0.417 0.000 2.326 3 Y HA 0.239 4.789 4.550 0.000 0.000 0.324 3 Y C 1.254 177.226 175.900 0.120 0.000 1.291 3 Y CA -0.557 57.658 58.100 0.191 0.000 1.348 3 Y CB 0.492 39.017 38.460 0.109 0.000 1.294 3 Y HN 0.313 nan 8.280 nan 0.000 0.525 4 E N 2.178 122.512 120.200 0.222 0.000 2.376 4 E HA 0.041 4.391 4.350 0.000 0.000 0.266 4 E C -0.622 176.016 176.600 0.064 0.000 1.009 4 E CA 0.094 56.544 56.400 0.085 0.000 0.902 4 E CB 0.522 30.246 29.700 0.039 0.000 0.972 4 E HN 0.612 nan 8.360 nan 0.000 0.439 5 E N 0.609 120.819 120.200 0.017 0.000 2.263 5 E HA 0.654 5.004 4.350 0.000 0.000 0.264 5 E C 0.188 176.778 176.600 -0.017 0.000 0.923 5 E CA -0.987 55.415 56.400 0.004 0.000 0.802 5 E CB 2.057 31.752 29.700 -0.008 0.000 1.228 5 E HN 0.643 nan 8.360 nan 0.000 0.417 6 G N 1.347 110.134 108.800 -0.021 0.000 2.555 6 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 6 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 6 G C -2.944 171.933 174.900 -0.039 0.000 1.275 6 G CA -1.324 43.759 45.100 -0.027 0.000 0.871 6 G HN 0.343 nan 8.290 nan 0.000 0.603 7 P HA 0.334 nan 4.420 nan 0.000 0.260 7 P C 1.148 178.414 177.300 -0.058 0.000 1.172 7 P CA 2.325 65.400 63.100 -0.042 0.000 0.760 7 P CB 0.480 32.162 31.700 -0.031 0.000 0.773 8 G N 2.814 111.564 108.800 -0.084 0.000 2.179 8 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 8 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 8 G C 0.891 175.705 174.900 -0.143 0.000 0.977 8 G CA 0.013 45.044 45.100 -0.115 0.000 0.641 8 G HN 0.508 nan 8.290 nan 0.000 0.533 9 K N 0.218 120.544 120.400 -0.122 0.000 2.440 9 K HA 0.135 4.455 4.320 0.000 0.000 0.207 9 K C 1.199 177.726 176.600 -0.121 0.000 1.112 9 K CA 0.604 56.826 56.287 -0.107 0.000 1.036 9 K CB 0.248 32.715 32.500 -0.056 0.000 0.935 9 K HN 0.591 nan 8.250 nan 0.000 0.564 10 N N 1.621 120.238 118.700 -0.139 0.000 2.320 10 N HA 0.085 4.825 4.740 0.000 0.000 0.237 10 N C 0.148 175.541 175.510 -0.196 0.000 1.129 10 N CA -0.268 52.703 53.050 -0.131 0.000 0.854 10 N CB -0.243 38.196 38.487 -0.080 0.000 1.083 10 N HN 0.196 nan 8.380 nan 0.000 0.504 11 I N -4.166 116.223 120.570 -0.301 0.000 2.865 11 I HA 0.504 4.674 4.170 0.000 0.000 0.302 11 I C -2.100 173.748 176.117 -0.449 0.000 1.140 11 I CA -2.135 58.887 61.300 -0.463 0.000 1.021 11 I CB 2.281 39.750 38.000 -0.885 0.000 1.233 11 I HN -0.359 nan 8.210 nan 0.000 0.427 12 P HA 0.132 nan 4.420 nan 0.000 0.249 12 P C -0.407 176.852 177.300 -0.067 0.000 1.229 12 P CA 0.580 63.590 63.100 -0.151 0.000 0.788 12 P CB -0.274 31.405 31.700 -0.035 0.000 1.072 13 F N -1.747 118.139 119.950 -0.106 0.000 2.598 13 F HA 0.748 5.275 4.527 0.000 0.000 0.327 13 F C 0.106 175.865 175.800 -0.069 0.000 1.057 13 F CA -1.803 56.140 58.000 -0.095 0.000 0.957 13 F CB 0.653 39.574 39.000 -0.131 0.000 1.278 13 F HN -0.342 nan 8.300 nan 0.000 0.484 14 S N 0.282 116.045 115.700 0.106 0.000 2.554 14 S HA 0.546 5.016 4.470 0.000 0.000 0.278 14 S C -0.009 174.653 174.600 0.102 0.000 1.242 14 S CA -0.157 58.058 58.200 0.024 0.000 1.051 14 S CB 1.278 64.495 63.200 0.027 0.000 0.986 14 S HN 1.277 nan 8.310 nan 0.000 0.502 15 V N 2.256 122.183 119.914 0.022 0.000 3.006 15 V HA 0.472 4.592 4.120 0.000 0.000 0.357 15 V C 1.253 177.346 176.094 -0.002 0.000 1.377 15 V CA -0.073 62.251 62.300 0.040 0.000 1.198 15 V CB -0.175 31.673 31.823 0.041 0.000 1.216 15 V HN 0.768 nan 8.190 nan 0.000 0.520 16 E N 2.166 122.367 120.200 0.002 0.000 2.038 16 E HA -0.136 4.214 4.350 0.000 0.000 0.195 16 E C 1.073 177.672 176.600 -0.002 0.000 1.000 16 E CA 1.554 57.953 56.400 -0.001 0.000 0.803 16 E CB 0.018 29.725 29.700 0.011 0.000 0.750 16 E HN 0.771 nan 8.360 nan 0.000 0.448 17 N N -0.339 118.366 118.700 0.007 0.000 2.443 17 N HA 0.028 4.768 4.740 0.000 0.000 0.269 17 N C 0.264 175.734 175.510 -0.065 0.000 0.985 17 N CA -0.093 52.959 53.050 0.004 0.000 0.921 17 N CB 0.967 39.496 38.487 0.070 0.000 1.195 17 N HN 0.129 nan 8.380 nan 0.000 0.492 18 K N 2.482 122.746 120.400 -0.227 0.000 2.360 18 K HA -0.073 4.247 4.320 0.000 0.000 0.201 18 K C 0.627 176.905 176.600 -0.537 0.000 1.046 18 K CA 0.991 57.019 56.287 -0.430 0.000 0.945 18 K CB 0.017 32.141 32.500 -0.627 0.000 0.750 18 K HN 0.521 nan 8.250 nan 0.000 0.464 19 W N 1.007 122.321 121.300 0.024 0.000 2.539 19 W HA 0.239 4.899 4.660 0.000 0.000 0.281 19 W C 2.545 179.079 176.519 0.025 0.000 1.220 19 W CA -0.351 57.006 57.345 0.021 0.000 1.332 19 W CB 0.076 29.546 29.460 0.016 0.000 1.095 19 W HN -0.065 nan 8.180 nan 0.000 0.571 20 R N 0.949 121.568 120.500 0.198 0.000 2.075 20 R HA -0.159 4.181 4.340 0.000 0.000 0.232 20 R C 2.108 178.461 176.300 0.087 0.000 1.126 20 R CA 1.468 57.646 56.100 0.131 0.000 0.963 20 R CB -0.715 29.646 30.300 0.102 0.000 0.858 20 R HN 0.230 nan 8.270 nan 0.000 0.435 21 L N 1.218 122.470 121.223 0.048 0.000 2.046 21 L HA -0.170 4.170 4.340 0.000 0.000 0.208 21 L C 2.181 179.062 176.870 0.018 0.000 1.077 21 L CA 1.509 56.365 54.840 0.027 0.000 0.747 21 L CB -0.668 41.394 42.059 0.005 0.000 0.896 21 L HN 0.205 nan 8.230 nan 0.000 0.432 22 L N 0.055 121.293 121.223 0.025 0.000 2.079 22 L HA -0.133 4.207 4.340 0.000 0.000 0.210 22 L C 2.516 179.441 176.870 0.092 0.000 1.081 22 L CA 2.076 56.950 54.840 0.057 0.000 0.752 22 L CB -1.112 41.022 42.059 0.125 0.000 0.896 22 L HN 0.334 nan 8.230 nan 0.000 0.433 23 A N -1.005 121.881 122.820 0.109 0.000 1.933 23 A HA -0.210 4.110 4.320 0.000 0.000 0.218 23 A C 2.207 179.839 177.584 0.080 0.000 1.175 23 A CA 2.025 54.121 52.037 0.098 0.000 0.628 23 A CB -0.473 18.587 19.000 0.100 0.000 0.814 23 A HN 0.471 nan 8.150 nan 0.000 0.444 24 M N -1.105 118.529 119.600 0.056 0.000 2.086 24 M HA -0.080 4.400 4.480 0.000 0.000 0.261 24 M C 2.346 178.678 176.300 0.052 0.000 1.067 24 M CA 1.609 56.925 55.300 0.026 0.000 1.116 24 M CB -1.114 31.462 32.600 -0.041 0.000 1.348 24 M HN 0.448 nan 8.290 nan 0.000 0.407 25 M N -1.015 118.622 119.600 0.062 0.000 2.254 25 M HA -0.124 4.356 4.480 0.000 0.000 0.265 25 M C 2.118 178.633 176.300 0.357 0.000 1.066 25 M CA 1.316 56.749 55.300 0.221 0.000 1.123 25 M CB -0.593 32.118 32.600 0.186 0.000 1.388 25 M HN 0.251 nan 8.290 nan 0.000 0.425 26 T N 1.355 116.029 114.554 0.200 0.000 2.708 26 T HA -0.104 4.246 4.350 0.000 0.000 0.266 26 T C 1.802 176.604 174.700 0.170 0.000 1.037 26 T CA 1.215 63.418 62.100 0.171 0.000 1.146 26 T CB -0.283 68.652 68.868 0.112 0.000 0.865 26 T HN 0.292 nan 8.240 nan 0.000 0.435 27 L N -0.279 121.026 121.223 0.137 0.000 2.017 27 L HA -0.066 4.274 4.340 0.000 0.000 0.208 27 L C 2.239 179.173 176.870 0.106 0.000 1.073 27 L CA 1.392 56.293 54.840 0.102 0.000 0.745 27 L CB -0.559 41.549 42.059 0.082 0.000 0.894 27 L HN 0.216 nan 8.230 nan 0.000 0.432 28 F N 0.592 120.515 119.950 -0.045 0.000 2.010 28 F HA -0.278 4.249 4.527 0.000 0.000 0.296 28 F C 2.216 177.916 175.800 -0.168 0.000 1.146 28 F CA 1.738 59.629 58.000 -0.181 0.000 1.181 28 F CB -0.611 38.167 39.000 -0.371 0.000 0.965 28 F HN -0.141 nan 8.300 nan 0.000 0.480 29 F N 0.324 120.280 119.950 0.010 0.000 2.234 29 F HA 0.026 4.553 4.527 0.000 0.000 0.299 29 F C 2.637 178.436 175.800 -0.003 0.000 1.087 29 F CA 1.086 59.048 58.000 -0.064 0.000 1.340 29 F CB -1.311 37.709 39.000 0.032 0.000 1.031 29 F HN 0.106 nan 8.300 nan 0.000 0.500 30 G N -0.110 108.817 108.800 0.212 0.000 2.421 30 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 30 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 30 G C 1.788 176.781 174.900 0.156 0.000 1.171 30 G CA 1.121 46.334 45.100 0.190 0.000 0.775 30 G HN 0.432 nan 8.290 nan 0.000 0.543 31 S N 0.917 116.646 115.700 0.048 0.000 2.368 31 S HA 0.008 4.478 4.470 0.000 0.000 0.225 31 S C 2.496 177.096 174.600 -0.001 0.000 1.030 31 S CA 1.526 59.724 58.200 -0.004 0.000 0.999 31 S CB -1.057 62.106 63.200 -0.061 0.000 0.844 31 S HN 0.483 nan 8.310 nan 0.000 0.459 32 G N 1.178 109.943 108.800 -0.059 0.000 2.514 32 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 32 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 32 G C 1.213 176.192 174.900 0.132 0.000 1.198 32 G CA 1.043 46.125 45.100 -0.030 0.000 0.780 32 G HN 0.504 nan 8.290 nan 0.000 0.565 33 F N 2.336 122.328 119.950 0.070 0.000 2.269 33 F HA 0.156 4.683 4.527 0.000 0.000 0.301 33 F C 2.696 178.673 175.800 0.295 0.000 1.082 33 F CA 1.029 59.126 58.000 0.163 0.000 1.360 33 F CB -0.064 39.035 39.000 0.165 0.000 1.041 33 F HN 0.228 nan 8.300 nan 0.000 0.512 34 A N -0.168 122.823 122.820 0.286 0.000 1.975 34 A HA 0.159 4.479 4.320 0.000 0.000 0.215 34 A C 2.400 180.221 177.584 0.396 0.000 1.170 34 A CA 1.008 53.273 52.037 0.379 0.000 0.656 34 A CB -1.328 17.871 19.000 0.332 0.000 0.821 34 A HN 0.383 nan 8.150 nan 0.000 0.449 35 A N 0.879 123.806 122.820 0.179 0.000 1.884 35 A HA -0.129 4.191 4.320 0.000 0.000 0.219 35 A C 0.209 177.849 177.584 0.092 0.000 1.197 35 A CA 2.177 54.281 52.037 0.113 0.000 0.637 35 A CB -1.802 17.205 19.000 0.011 0.000 0.827 35 A HN 0.451 nan 8.150 nan 0.000 0.450 36 P HA -0.095 nan 4.420 nan 0.000 0.218 36 P C 1.016 178.172 177.300 -0.240 0.000 1.149 36 P CA 0.945 63.922 63.100 -0.205 0.000 0.817 36 P CB -0.180 31.276 31.700 -0.406 0.000 0.785 37 F N -2.159 117.744 119.950 -0.079 0.000 2.146 37 F HA -0.099 4.428 4.527 0.000 0.000 0.298 37 F C 1.979 177.664 175.800 -0.191 0.000 1.096 37 F CA 1.185 59.085 58.000 -0.167 0.000 1.275 37 F CB -1.111 37.740 39.000 -0.248 0.000 1.008 37 F HN -0.164 nan 8.300 nan 0.000 0.480 38 F N -0.122 119.901 119.950 0.123 0.000 2.325 38 F HA -0.061 4.466 4.527 0.000 0.000 0.299 38 F C 2.117 177.955 175.800 0.062 0.000 1.090 38 F CA 0.835 58.884 58.000 0.081 0.000 1.392 38 F CB -0.706 38.329 39.000 0.058 0.000 1.053 38 F HN -0.101 nan 8.300 nan 0.000 0.521 39 I N -1.128 119.540 120.570 0.164 0.000 2.286 39 I HA -0.214 3.956 4.170 0.000 0.000 0.245 39 I C 2.237 178.417 176.117 0.105 0.000 1.104 39 I CA 0.679 62.041 61.300 0.102 0.000 1.397 39 I CB -0.673 37.336 38.000 0.015 0.000 1.072 39 I HN -0.128 nan 8.210 nan 0.000 0.417 40 V N 1.090 121.015 119.914 0.020 0.000 2.287 40 V HA -0.315 3.805 4.120 0.000 0.000 0.248 40 V C 2.689 178.791 176.094 0.013 0.000 1.053 40 V CA 2.128 64.422 62.300 -0.010 0.000 1.027 40 V CB -0.812 30.966 31.823 -0.075 0.000 0.646 40 V HN 0.423 nan 8.190 nan 0.000 0.447 41 R N -0.251 120.256 120.500 0.011 0.000 2.094 41 R HA -0.289 4.051 4.340 0.000 0.000 0.239 41 R C 2.420 178.756 176.300 0.060 0.000 1.137 41 R CA 2.561 58.663 56.100 0.004 0.000 0.943 41 R CB -0.570 29.700 30.300 -0.049 0.000 0.850 41 R HN 0.746 nan 8.270 nan 0.000 0.433 42 H N -0.086 119.001 119.070 0.027 0.000 2.387 42 H HA -0.086 4.470 4.556 0.000 0.000 0.299 42 H C 1.964 177.299 175.328 0.012 0.000 1.099 42 H CA 1.988 58.057 56.048 0.035 0.000 1.315 42 H CB 0.121 29.913 29.762 0.049 0.000 1.380 42 H HN 0.260 nan 8.280 nan 0.000 0.513 43 Q N 0.098 119.901 119.800 0.005 0.000 2.123 43 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 43 Q C 2.560 178.512 176.000 -0.079 0.000 0.966 43 Q CA 1.108 56.880 55.803 -0.052 0.000 0.845 43 Q CB 0.038 28.789 28.738 0.023 0.000 0.907 43 Q HN 0.552 nan 8.270 nan 0.000 0.439 44 L N -0.040 121.151 121.223 -0.053 0.000 2.217 44 L HA -0.066 4.274 4.340 0.000 0.000 0.211 44 L C 1.983 178.815 176.870 -0.065 0.000 1.107 44 L CA 0.504 55.314 54.840 -0.050 0.000 0.783 44 L CB -0.246 41.793 42.059 -0.034 0.000 0.919 44 L HN 0.096 nan 8.230 nan 0.000 0.442 45 L N -0.538 120.632 121.223 -0.088 0.000 2.627 45 L HA -0.020 4.320 4.340 0.000 0.000 0.233 45 L C 1.948 178.745 176.870 -0.121 0.000 1.144 45 L CA 0.502 55.290 54.840 -0.086 0.000 0.892 45 L CB -0.097 41.925 42.059 -0.063 0.000 1.039 45 L HN 0.251 nan 8.230 nan 0.000 0.442 46 K N -0.301 120.007 120.400 -0.154 0.000 2.225 46 K HA 0.135 4.455 4.320 0.000 0.000 0.204 46 K C 0.618 177.169 176.600 -0.081 0.000 1.047 46 K CA 0.455 56.656 56.287 -0.144 0.000 0.970 46 K CB 0.692 33.074 32.500 -0.197 0.000 0.939 46 K HN -0.053 nan 8.250 nan 0.000 0.472 47 K N 0.000 120.358 120.400 -0.070 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 47 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543