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 1hh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFNPSEVAS QVTNYIQAIA AAGVGVLALA IGLSAAWKYA KRFLKG 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 M HA 0.000 4.499 4.480 0.031 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 D N -0.865 119.572 120.400 0.061 0.000 2.779 2 D HA 0.196 4.886 4.640 0.083 0.000 0.331 2 D C -2.319 174.082 176.300 0.167 0.000 1.331 2 D CA -0.147 53.906 54.000 0.087 0.000 0.866 2 D CB 1.756 42.590 40.800 0.058 0.000 1.409 2 D HN 0.048 8.458 8.370 0.067 0.000 0.486 3 F N 1.077 121.025 119.950 -0.003 0.000 2.422 3 F HA 0.212 4.737 4.527 -0.004 0.000 0.333 3 F C -0.601 175.196 175.800 -0.005 0.000 1.095 3 F CA -1.698 56.299 58.000 -0.004 0.000 1.038 3 F CB 1.804 40.801 39.000 -0.005 0.000 1.156 3 F HN 0.149 8.584 8.300 0.226 0.000 0.483 4 N N 4.685 123.401 118.700 0.027 0.000 2.714 4 N HA 0.219 4.858 4.740 -0.169 0.000 0.298 4 N C -1.642 173.576 175.510 -0.487 0.000 1.298 4 N CA -2.636 50.291 53.050 -0.205 0.000 1.007 4 N CB -1.197 37.278 38.487 -0.021 0.000 1.318 4 N HN 0.398 9.097 8.380 0.532 0.000 0.516 5 P HA 0.176 4.275 4.420 -0.535 0.000 0.245 5 P C 0.481 177.552 177.300 -0.381 0.000 1.199 5 P CA 0.590 63.245 63.100 -0.742 0.000 0.807 5 P CB 0.701 31.745 31.700 -1.093 0.000 1.002 6 S N 0.816 116.316 115.700 -0.334 0.000 2.345 6 S HA -0.285 4.088 4.470 -0.161 0.000 0.219 6 S C 1.682 176.210 174.600 -0.119 0.000 1.031 6 S CA 3.562 61.652 58.200 -0.184 0.000 0.984 6 S CB 0.164 63.276 63.200 -0.147 0.000 0.874 6 S HN -0.317 7.685 8.310 -0.427 0.052 0.451 7 E N 0.573 120.709 120.200 -0.106 0.000 2.033 7 E HA -0.181 4.137 4.350 -0.053 0.000 0.189 7 E C 1.009 177.572 176.600 -0.062 0.000 0.979 7 E CA 2.413 58.774 56.400 -0.066 0.000 0.802 7 E CB -0.248 29.424 29.700 -0.047 0.000 0.763 7 E HN 0.340 8.625 8.360 -0.124 0.000 0.449 8 V N -2.775 117.092 119.914 -0.078 0.000 2.719 8 V HA -0.129 3.966 4.120 -0.042 0.000 0.252 8 V C 1.816 177.859 176.094 -0.085 0.000 1.065 8 V CA 1.562 63.822 62.300 -0.066 0.000 1.086 8 V CB -0.330 31.461 31.823 -0.053 0.000 0.700 8 V HN -0.141 7.992 8.190 -0.096 0.000 0.467 9 A N 0.334 123.082 122.820 -0.120 0.000 2.014 9 A HA -0.155 4.091 4.320 -0.125 0.000 0.218 9 A C 1.661 179.179 177.584 -0.112 0.000 1.163 9 A CA 2.796 54.757 52.037 -0.127 0.000 0.652 9 A CB -0.767 18.143 19.000 -0.150 0.000 0.808 9 A HN -0.569 7.401 8.150 -0.145 0.093 0.449 10 S N -1.828 113.821 115.700 -0.085 0.000 2.440 10 S HA -0.381 4.056 4.470 -0.055 0.000 0.240 10 S C 2.122 176.707 174.600 -0.024 0.000 1.014 10 S CA 3.117 61.285 58.200 -0.053 0.000 0.980 10 S CB -0.242 62.934 63.200 -0.041 0.000 0.775 10 S HN 0.063 8.284 8.310 -0.090 0.034 0.499 11 Q N 1.553 121.340 119.800 -0.022 0.000 2.197 11 Q HA -0.396 4.001 4.340 0.096 0.000 0.207 11 Q C 1.834 177.932 176.000 0.163 0.000 0.984 11 Q CA 2.832 58.680 55.803 0.075 0.000 0.869 11 Q CB -0.281 28.517 28.738 0.101 0.000 0.906 11 Q HN -0.710 7.497 8.270 -0.046 0.036 0.426 12 V N -0.292 119.551 119.914 -0.119 0.000 2.546 12 V HA -0.414 3.306 4.120 -0.667 0.000 0.254 12 V C 1.582 177.760 176.094 0.140 0.000 1.076 12 V CA 3.572 65.751 62.300 -0.202 0.000 1.087 12 V CB -1.219 30.421 31.823 -0.305 0.000 0.674 12 V HN -0.535 7.517 8.190 -0.191 0.023 0.470 13 T N 1.395 115.996 114.554 0.078 0.000 2.737 13 T HA -0.436 3.942 4.350 0.046 0.000 0.269 13 T C 2.213 176.975 174.700 0.103 0.000 1.040 13 T CA 4.601 66.740 62.100 0.066 0.000 1.142 13 T CB -0.769 68.117 68.868 0.030 0.000 0.861 13 T HN 0.365 8.433 8.240 0.030 0.190 0.456 14 N N 0.975 119.765 118.700 0.151 0.000 2.354 14 N HA -0.188 4.589 4.740 0.062 0.000 0.179 14 N C 1.930 177.502 175.510 0.103 0.000 1.021 14 N CA 2.580 55.691 53.050 0.102 0.000 0.887 14 N CB 0.288 38.801 38.487 0.044 0.000 0.974 14 N HN -0.140 8.230 8.380 0.195 0.128 0.437 15 Y N 0.001 120.296 120.300 -0.009 0.000 2.151 15 Y HA -0.378 4.168 4.550 -0.007 0.000 0.284 15 Y C 2.430 178.326 175.900 -0.006 0.000 1.166 15 Y CA 3.697 61.793 58.100 -0.007 0.000 1.163 15 Y CB -0.326 38.129 38.460 -0.008 0.000 0.974 15 Y HN -0.770 7.748 8.280 0.639 0.145 0.511 16 I N -3.121 117.538 120.570 0.148 0.000 2.617 16 I HA -0.417 3.792 4.170 0.066 0.000 0.256 16 I C 2.005 178.146 176.117 0.039 0.000 1.167 16 I CA 2.696 64.040 61.300 0.074 0.000 1.469 16 I CB -0.259 37.778 38.000 0.061 0.000 1.098 16 I HN -0.497 7.807 8.210 0.183 0.017 0.436 17 Q N -0.893 118.928 119.800 0.034 0.000 2.123 17 Q HA -0.288 4.061 4.340 0.014 0.000 0.199 17 Q C 2.300 178.300 176.000 -0.001 0.000 0.966 17 Q CA 2.754 58.566 55.803 0.015 0.000 0.845 17 Q CB 0.054 28.799 28.738 0.012 0.000 0.907 17 Q HN -0.645 7.542 8.270 0.052 0.114 0.439 18 A N -0.386 122.425 122.820 -0.015 0.000 1.877 18 A HA -0.290 4.012 4.320 -0.029 0.000 0.216 18 A C 1.804 179.375 177.584 -0.022 0.000 1.186 18 A CA 2.878 54.896 52.037 -0.033 0.000 0.620 18 A CB -0.448 18.510 19.000 -0.070 0.000 0.822 18 A HN -0.369 7.773 8.150 -0.013 0.000 0.443 19 I N -2.615 117.946 120.570 -0.014 0.000 2.423 19 I HA -0.483 3.679 4.170 -0.013 0.000 0.254 19 I C 1.569 177.684 176.117 -0.004 0.000 1.151 19 I CA 2.575 63.871 61.300 -0.008 0.000 1.421 19 I CB -0.266 37.735 38.000 0.002 0.000 1.079 19 I HN -0.153 8.051 8.210 -0.011 0.000 0.431 20 A N -0.390 122.429 122.820 -0.001 0.000 1.892 20 A HA -0.347 3.975 4.320 0.002 0.000 0.218 20 A C 1.876 179.458 177.584 -0.002 0.000 1.188 20 A CA 3.143 55.180 52.037 0.000 0.000 0.631 20 A CB -1.192 17.809 19.000 0.002 0.000 0.822 20 A HN -0.404 7.729 8.150 0.001 0.017 0.447 21 A N -1.860 120.956 122.820 -0.006 0.000 1.855 21 A HA -0.252 4.065 4.320 -0.004 0.000 0.215 21 A C 2.066 179.646 177.584 -0.007 0.000 1.191 21 A CA 2.689 54.722 52.037 -0.006 0.000 0.613 21 A CB -0.699 18.295 19.000 -0.009 0.000 0.829 21 A HN -0.446 7.700 8.150 -0.007 0.000 0.442 22 A N -2.939 119.875 122.820 -0.010 0.000 2.016 22 A HA -0.073 4.242 4.320 -0.008 0.000 0.217 22 A C 2.261 179.840 177.584 -0.007 0.000 1.162 22 A CA 2.054 54.086 52.037 -0.010 0.000 0.662 22 A CB -0.401 18.591 19.000 -0.014 0.000 0.812 22 A HN -0.457 7.685 8.150 -0.013 0.000 0.450 23 G N -1.310 107.486 108.800 -0.006 0.000 2.403 23 G HA2 -0.184 3.871 3.960 -0.002 0.000 0.216 23 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.216 23 G C 1.213 176.112 174.900 -0.002 0.000 1.154 23 G CA 1.883 46.981 45.100 -0.003 0.000 0.784 23 G HN 0.298 8.449 8.290 -0.007 0.135 0.538 24 V N 2.281 122.194 119.914 -0.001 0.000 2.407 24 V HA -0.226 3.894 4.120 0.001 0.000 0.245 24 V C 1.758 177.852 176.094 0.000 0.000 1.041 24 V CA 2.715 65.016 62.300 0.000 0.000 1.040 24 V CB -0.238 31.586 31.823 0.002 0.000 0.671 24 V HN -0.501 7.677 8.190 -0.002 0.011 0.455 25 G N -0.928 107.872 108.800 -0.001 0.000 2.485 25 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.221 25 G HA3 -0.303 3.658 3.960 0.001 0.000 0.221 25 G C 1.683 176.583 174.900 -0.001 0.000 1.115 25 G CA 2.491 47.590 45.100 -0.001 0.000 0.751 25 G HN -0.406 7.809 8.290 -0.002 0.073 0.567 26 V N 2.807 122.720 119.914 -0.003 0.000 2.283 26 V HA -0.261 3.856 4.120 -0.005 0.000 0.243 26 V C 1.542 177.633 176.094 -0.005 0.000 1.039 26 V CA 3.122 65.418 62.300 -0.005 0.000 1.016 26 V CB -0.386 31.432 31.823 -0.007 0.000 0.650 26 V HN -0.703 7.357 8.190 -0.003 0.128 0.449 27 L N -1.024 120.197 121.223 -0.003 0.000 2.131 27 L HA -0.278 4.058 4.340 -0.006 0.000 0.206 27 L C 2.441 179.313 176.870 0.003 0.000 1.087 27 L CA 1.860 56.699 54.840 -0.003 0.000 0.767 27 L CB -1.946 40.112 42.059 -0.002 0.000 0.917 27 L HN -0.735 7.493 8.230 -0.002 0.000 0.441 28 A N 0.288 123.110 122.820 0.004 0.000 1.892 28 A HA -0.305 4.021 4.320 0.010 0.000 0.218 28 A C 1.703 179.293 177.584 0.010 0.000 1.188 28 A CA 3.445 55.486 52.037 0.008 0.000 0.631 28 A CB -0.630 18.374 19.000 0.006 0.000 0.822 28 A HN 0.961 8.990 8.150 0.002 0.122 0.447 29 L N -4.105 117.122 121.223 0.007 0.000 2.131 29 L HA -0.154 4.194 4.340 0.015 0.000 0.206 29 L C 2.368 179.243 176.870 0.008 0.000 1.087 29 L CA 2.133 56.978 54.840 0.009 0.000 0.767 29 L CB -0.649 41.413 42.059 0.006 0.000 0.917 29 L HN -0.210 7.812 8.230 0.004 0.210 0.441 30 A N 0.185 123.003 122.820 -0.002 0.000 1.854 30 A HA -0.213 4.093 4.320 -0.023 0.000 0.214 30 A C 2.302 179.882 177.584 -0.007 0.000 1.192 30 A CA 3.123 55.150 52.037 -0.016 0.000 0.611 30 A CB -0.595 18.390 19.000 -0.026 0.000 0.832 30 A HN 0.708 8.639 8.150 -0.003 0.217 0.442 31 I N -1.609 118.962 120.570 0.002 0.000 2.423 31 I HA -0.553 3.626 4.170 0.014 0.000 0.254 31 I C 1.560 177.698 176.117 0.035 0.000 1.151 31 I CA 3.443 64.753 61.300 0.016 0.000 1.421 31 I CB -0.386 37.624 38.000 0.017 0.000 1.079 31 I HN 0.695 8.771 8.210 0.000 0.134 0.431 32 G N -0.618 108.202 108.800 0.032 0.000 2.459 32 G HA2 -0.320 3.730 3.960 0.037 0.000 0.217 32 G HA3 -0.320 3.664 3.960 0.041 0.000 0.217 32 G C 0.996 175.941 174.900 0.075 0.000 1.183 32 G CA 2.220 47.347 45.100 0.044 0.000 0.776 32 G HN -0.452 7.707 8.290 0.021 0.143 0.552 33 L N -0.224 121.055 121.223 0.093 0.000 2.240 33 L HA -0.094 4.363 4.340 0.195 0.000 0.211 33 L C 2.236 179.232 176.870 0.210 0.000 1.106 33 L CA 1.878 56.828 54.840 0.182 0.000 0.793 33 L CB -0.370 41.831 42.059 0.237 0.000 0.927 33 L HN -0.636 7.632 8.230 0.063 0.000 0.446 34 S N 0.693 116.453 115.700 0.100 0.000 2.365 34 S HA -0.417 4.090 4.470 0.061 0.000 0.225 34 S C 2.121 176.813 174.600 0.153 0.000 1.039 34 S CA 3.942 62.196 58.200 0.089 0.000 1.033 34 S CB -0.600 62.617 63.200 0.029 0.000 0.887 34 S HN 0.019 8.245 8.310 0.058 0.119 0.447 35 A N -0.790 122.108 122.820 0.129 0.000 1.898 35 A HA -0.070 4.333 4.320 0.139 0.000 0.214 35 A C 2.181 179.872 177.584 0.178 0.000 1.183 35 A CA 2.477 54.597 52.037 0.137 0.000 0.622 35 A CB -0.665 18.395 19.000 0.100 0.000 0.824 35 A HN -0.601 7.611 8.150 0.102 0.000 0.444 36 A N -0.750 122.167 122.820 0.162 0.000 2.019 36 A HA -0.243 4.139 4.320 0.103 0.000 0.219 36 A C 1.376 179.065 177.584 0.176 0.000 1.164 36 A CA 2.560 54.677 52.037 0.133 0.000 0.644 36 A CB -0.882 18.168 19.000 0.084 0.000 0.805 36 A HN -0.480 7.756 8.150 0.142 0.000 0.449 37 W N -1.794 119.539 121.300 0.056 0.000 2.363 37 W HA -0.372 4.319 4.660 0.051 0.000 0.296 37 W C 1.536 178.101 176.519 0.077 0.000 1.212 37 W CA 3.497 60.875 57.345 0.055 0.000 1.260 37 W CB 0.171 29.651 29.460 0.034 0.000 1.131 37 W HN 0.632 8.911 8.180 0.378 0.128 0.530 38 K N -2.337 118.220 120.400 0.261 0.000 2.026 38 K HA -0.419 3.991 4.320 0.150 0.000 0.208 38 K C 2.297 178.975 176.600 0.129 0.000 1.048 38 K CA 3.726 60.112 56.287 0.165 0.000 0.929 38 K CB -0.311 32.280 32.500 0.151 0.000 0.713 38 K HN -0.529 7.773 8.250 0.291 0.122 0.439 39 Y N -0.202 120.156 120.300 0.095 0.000 2.243 39 Y HA -0.307 4.432 4.550 0.316 0.000 0.293 39 Y C 1.543 177.517 175.900 0.124 0.000 1.124 39 Y CA 1.317 59.573 58.100 0.261 0.000 1.159 39 Y CB -0.480 38.186 38.460 0.344 0.000 1.008 39 Y HN -0.758 7.731 8.280 0.348 0.000 0.527 40 A N -1.010 122.000 122.820 0.318 0.000 1.902 40 A HA -0.289 4.147 4.320 0.194 0.000 0.217 40 A C 1.794 179.328 177.584 -0.083 0.000 1.181 40 A CA 3.098 55.176 52.037 0.068 0.000 0.623 40 A CB -0.717 18.201 19.000 -0.136 0.000 0.818 40 A HN -0.099 8.173 8.150 0.204 0.000 0.443 41 K N -3.608 116.634 120.400 -0.262 0.000 2.116 41 K HA -0.076 4.028 4.320 -0.360 0.000 0.203 41 K C 2.081 178.584 176.600 -0.163 0.000 1.052 41 K CA 1.329 57.411 56.287 -0.342 0.000 0.952 41 K CB -0.408 31.746 32.500 -0.576 0.000 0.729 41 K HN -0.574 7.519 8.250 -0.251 0.006 0.446 42 R N -1.944 118.474 120.500 -0.137 0.000 2.062 42 R HA -0.159 4.028 4.340 -0.256 0.000 0.226 42 R C 2.653 178.722 176.300 -0.384 0.000 1.125 42 R CA 2.615 58.526 56.100 -0.315 0.000 0.966 42 R CB 0.348 30.282 30.300 -0.609 0.000 0.861 42 R HN -0.030 7.994 8.270 -0.073 0.203 0.433 43 F N -1.498 118.365 119.950 -0.145 0.000 2.325 43 F HA -0.172 4.226 4.527 -0.216 0.000 0.299 43 F C 2.825 178.561 175.800 -0.107 0.000 1.090 43 F CA 3.096 60.963 58.000 -0.221 0.000 1.392 43 F CB -0.247 38.404 39.000 -0.581 0.000 1.053 43 F HN 0.006 8.185 8.300 -0.016 0.110 0.521 44 L N -2.306 118.962 121.223 0.076 0.000 2.191 44 L HA -0.314 4.066 4.340 0.067 0.000 0.212 44 L C 1.256 178.127 176.870 0.001 0.000 1.103 44 L CA 2.337 57.204 54.840 0.045 0.000 0.769 44 L CB -0.873 41.210 42.059 0.040 0.000 0.908 44 L HN 0.026 8.303 8.230 0.078 0.000 0.438 45 K N -1.120 119.255 120.400 -0.042 0.000 2.113 45 K HA -0.163 4.132 4.320 -0.042 0.000 0.208 45 K C 0.910 177.484 176.600 -0.043 0.000 1.047 45 K CA 0.431 56.684 56.287 -0.057 0.000 0.928 45 K CB -0.505 31.933 32.500 -0.103 0.000 0.716 45 K HN -0.387 7.789 8.250 -0.065 0.035 0.446 46 G N 0.000 108.778 108.800 -0.037 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 46 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 46 G HN 0.000 8.243 8.290 -0.045 0.020 0.925