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 3huz_1_6 DATA FIRST_RESID 6 DATA SEQUENCE RIKLLLECTE CKRRNYATEK NKRNTPNKLE LRKYCPWCRK HTVHREVK 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.302 176.300 0.003 0.000 0.893 6 R CA 0.000 56.101 56.100 0.002 0.000 0.921 6 R CB 0.000 30.301 30.300 0.002 0.000 0.687 7 I N 1.328 121.900 120.570 0.003 0.000 2.163 7 I HA 0.400 4.570 4.170 -0.000 0.000 0.240 7 I C 1.934 178.054 176.117 0.004 0.000 1.081 7 I CA 2.439 63.741 61.300 0.004 0.000 1.353 7 I CB -1.389 36.613 38.000 0.003 0.000 1.054 7 I HN 1.489 nan 8.210 nan 0.000 0.407 8 K N 0.596 120.998 120.400 0.004 0.000 2.508 8 K HA 0.526 4.846 4.320 -0.000 0.000 0.273 8 K C -0.331 176.272 176.600 0.006 0.000 0.964 8 K CA 0.870 57.160 56.287 0.005 0.000 0.948 8 K CB -0.303 32.200 32.500 0.004 0.000 0.917 8 K HN 1.702 nan 8.250 nan 0.000 0.512 9 L N 0.421 121.648 121.223 0.008 0.000 2.549 9 L HA 0.538 4.878 4.340 -0.000 0.000 0.259 9 L C -1.642 175.235 176.870 0.011 0.000 0.934 9 L CA -1.120 53.725 54.840 0.009 0.000 0.865 9 L CB 1.785 43.850 42.059 0.010 0.000 1.352 9 L HN 0.541 nan 8.230 nan 0.000 0.410 10 L N 5.769 126.998 121.223 0.010 0.000 2.331 10 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 10 L C -0.262 176.618 176.870 0.018 0.000 1.106 10 L CA 0.004 54.851 54.840 0.012 0.000 0.824 10 L CB 1.262 43.325 42.059 0.006 0.000 1.142 10 L HN 0.511 nan 8.230 nan 0.000 0.443 11 L N 1.749 122.988 121.223 0.027 0.000 2.540 11 L HA 0.801 5.141 4.340 -0.000 0.000 0.256 11 L C -0.926 175.981 176.870 0.062 0.000 1.001 11 L CA -0.723 54.141 54.840 0.041 0.000 0.843 11 L CB 2.056 44.139 42.059 0.041 0.000 1.436 11 L HN 0.629 nan 8.230 nan 0.000 0.410 12 E N 1.335 121.593 120.200 0.098 0.000 2.339 12 E HA 0.668 5.018 4.350 -0.000 0.000 0.262 12 E C -1.229 175.481 176.600 0.183 0.000 0.934 12 E CA -0.626 55.874 56.400 0.167 0.000 0.802 12 E CB 1.777 31.613 29.700 0.226 0.000 1.275 12 E HN 0.749 nan 8.360 nan 0.000 0.427 13 C N 0.517 119.938 119.300 0.201 0.000 2.482 13 C HA 0.654 5.114 4.460 -0.000 0.000 0.317 13 C C 0.287 175.210 174.990 -0.111 0.000 1.197 13 C CA -0.595 58.483 59.018 0.100 0.000 1.432 13 C CB 1.227 29.068 27.740 0.169 0.000 2.062 13 C HN 0.833 nan 8.230 nan 0.000 0.471 14 T N -0.143 114.254 114.554 -0.263 0.000 2.899 14 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 14 T C 0.613 174.887 174.700 -0.711 0.000 1.004 14 T CA -0.230 61.545 62.100 -0.541 0.000 1.043 14 T CB 0.808 69.448 68.868 -0.380 0.000 1.013 14 T HN 0.854 nan 8.240 nan 0.000 0.518 15 E N 1.109 120.870 120.200 -0.732 0.000 2.424 15 E HA 0.230 4.580 4.350 -0.000 0.000 0.237 15 E C 0.171 176.583 176.600 -0.314 0.000 1.381 15 E CA -0.578 55.396 56.400 -0.710 0.000 1.587 15 E CB -2.027 27.452 29.700 -0.369 0.000 1.398 15 E HN 0.829 nan 8.360 nan 0.000 0.439 16 C N -0.670 118.473 119.300 -0.261 0.000 2.619 16 C HA 0.025 4.485 4.460 -0.000 0.000 0.243 16 C C 1.051 175.982 174.990 -0.098 0.000 1.189 16 C CA 0.643 59.585 59.018 -0.126 0.000 2.652 16 C CB -3.049 24.654 27.740 -0.061 0.000 1.614 16 C HN 1.018 nan 8.230 nan 0.000 0.386 17 K N -0.869 119.470 120.400 -0.102 0.000 3.299 17 K HA 0.034 4.354 4.320 -0.000 0.000 0.200 17 K C 0.489 177.045 176.600 -0.074 0.000 1.048 17 K CA 1.620 57.865 56.287 -0.070 0.000 0.907 17 K CB -1.261 31.209 32.500 -0.051 0.000 1.836 17 K HN 1.876 nan 8.250 nan 0.000 0.694 18 R N -1.106 119.323 120.500 -0.117 0.000 3.972 18 R HA 0.501 4.841 4.340 -0.000 0.000 0.228 18 R C 0.882 177.074 176.300 -0.180 0.000 0.975 18 R CA -0.124 55.914 56.100 -0.104 0.000 0.768 18 R CB -0.330 29.930 30.300 -0.067 0.000 1.640 18 R HN 0.383 nan 8.270 nan 0.000 0.384 19 R N 2.226 122.643 120.500 -0.139 0.000 0.604 19 R HA 0.014 4.354 4.340 -0.000 0.000 0.044 19 R C 0.164 176.133 176.300 -0.552 0.000 0.427 19 R CA 0.715 56.707 56.100 -0.180 0.000 2.173 19 R CB -1.461 28.866 30.300 0.046 0.000 0.474 19 R HN 0.807 nan 8.270 nan 0.000 0.809 20 N N -1.254 117.283 118.700 -0.271 0.000 4.257 20 N HA -0.271 4.469 4.740 -0.000 0.000 0.328 20 N C -1.686 173.452 175.510 -0.620 0.000 1.780 20 N CA 1.140 54.058 53.050 -0.220 0.000 3.126 20 N CB -0.125 38.261 38.487 -0.169 0.000 0.291 20 N HN 0.468 nan 8.380 nan 0.000 0.900 21 Y N -0.262 120.053 120.300 0.023 0.000 2.656 21 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 21 Y C 0.535 176.471 175.900 0.061 0.000 1.179 21 Y CA -0.025 58.097 58.100 0.036 0.000 1.050 21 Y CB 1.339 39.812 38.460 0.022 0.000 1.308 21 Y HN 0.665 nan 8.280 nan 0.000 0.456 22 A N -0.324 122.634 122.820 0.230 0.000 1.977 22 A HA 0.404 4.724 4.320 -0.000 0.000 0.197 22 A C 0.381 178.029 177.584 0.107 0.000 1.554 22 A CA 0.592 52.708 52.037 0.133 0.000 1.037 22 A CB -0.448 18.616 19.000 0.107 0.000 1.083 22 A HN 1.501 nan 8.150 nan 0.000 0.471 23 T N -2.188 112.445 114.554 0.131 0.000 0.877 23 T HA 0.270 4.620 4.350 -0.000 0.000 0.737 23 T C -0.305 174.427 174.700 0.053 0.000 0.986 23 T CA 1.867 64.021 62.100 0.089 0.000 3.897 23 T CB -2.214 66.691 68.868 0.063 0.000 2.204 23 T HN 1.992 nan 8.240 nan 0.000 0.386 24 E N 1.966 122.194 120.200 0.047 0.000 3.508 24 E HA 0.966 5.316 4.350 -0.000 0.000 0.199 24 E C 0.251 176.865 176.600 0.023 0.000 0.811 24 E CA -0.090 56.328 56.400 0.029 0.000 1.314 24 E CB -0.088 29.628 29.700 0.026 0.000 1.856 24 E HN 2.153 nan 8.360 nan 0.000 0.373 25 K N -1.215 119.196 120.400 0.018 0.000 2.561 25 K HA 0.714 5.034 4.320 -0.000 0.000 0.254 25 K C -0.569 176.038 176.600 0.013 0.000 0.942 25 K CA 0.083 56.379 56.287 0.014 0.000 0.818 25 K CB 0.424 32.930 32.500 0.010 0.000 1.306 25 K HN 1.511 nan 8.250 nan 0.000 0.435 26 N N -0.260 118.448 118.700 0.013 0.000 2.457 26 N HA 0.784 5.524 4.740 -0.000 0.000 0.290 26 N C 0.436 175.951 175.510 0.009 0.000 1.232 26 N CA -0.047 53.010 53.050 0.011 0.000 0.852 26 N CB 1.580 40.075 38.487 0.014 0.000 1.313 26 N HN 1.317 nan 8.380 nan 0.000 0.522 27 K N -0.082 120.322 120.400 0.007 0.000 2.814 27 K HA 0.648 4.968 4.320 -0.000 0.000 0.213 27 K C 1.726 178.329 176.600 0.006 0.000 1.113 27 K CA 1.193 57.483 56.287 0.006 0.000 1.145 27 K CB -1.432 31.071 32.500 0.004 0.000 0.948 27 K HN 1.566 nan 8.250 nan 0.000 0.464 28 R N -0.056 120.448 120.500 0.007 0.000 3.338 28 R HA -0.468 3.872 4.340 -0.000 0.000 0.618 28 R C 2.437 178.740 176.300 0.005 0.000 0.284 28 R CA 4.433 60.537 56.100 0.006 0.000 0.902 28 R CB -2.507 27.796 30.300 0.006 0.000 0.624 28 R HN 1.820 nan 8.270 nan 0.000 0.363 29 N N -0.555 118.147 118.700 0.004 0.000 2.212 29 N HA -0.178 4.562 4.740 -0.000 0.000 0.181 29 N C 2.675 178.187 175.510 0.003 0.000 0.861 29 N CA 4.978 58.030 53.050 0.004 0.000 0.898 29 N CB -1.901 36.588 38.487 0.003 0.000 1.038 29 N HN 1.869 nan 8.380 nan 0.000 0.875 30 T N 1.054 115.610 114.554 0.003 0.000 5.829 30 T HA 0.343 4.693 4.350 -0.000 0.000 0.299 30 T C -1.590 173.112 174.700 0.003 0.000 0.817 30 T CA 1.089 63.190 62.100 0.003 0.000 1.545 30 T CB -1.100 67.769 68.868 0.003 0.000 1.214 30 T HN 0.411 nan 8.240 nan 0.000 0.273 31 P HA 0.358 nan 4.420 nan 0.000 0.263 31 P C 0.119 177.422 177.300 0.005 0.000 1.601 31 P CA 0.006 63.109 63.100 0.004 0.000 1.161 31 P CB -0.698 31.005 31.700 0.004 0.000 1.730 32 N N 1.719 120.423 118.700 0.005 0.000 2.386 32 N HA 0.607 5.347 4.740 -0.000 0.000 0.291 32 N C 0.405 175.919 175.510 0.007 0.000 1.309 32 N CA 0.164 53.218 53.050 0.006 0.000 0.948 32 N CB -0.378 38.113 38.487 0.006 0.000 1.083 32 N HN 0.452 nan 8.380 nan 0.000 0.527 33 K N -3.271 117.133 120.400 0.007 0.000 7.487 33 K HA 0.483 4.803 4.320 -0.000 0.000 0.616 33 K C 0.846 177.452 176.600 0.009 0.000 2.591 33 K CA 0.895 57.186 56.287 0.007 0.000 1.991 33 K CB -2.581 29.922 32.500 0.006 0.000 2.106 33 K HN 2.534 nan 8.250 nan 0.000 0.261 34 L N -1.021 120.208 121.223 0.010 0.000 3.561 34 L HA 0.374 4.714 4.340 -0.000 0.000 0.450 34 L C 1.041 177.919 176.870 0.013 0.000 1.220 34 L CA 2.654 57.501 54.840 0.012 0.000 0.729 34 L CB -1.411 40.654 42.059 0.010 0.000 0.934 34 L HN 2.562 nan 8.230 nan 0.000 0.801 35 E N 1.186 121.396 120.200 0.018 0.000 2.256 35 E HA 1.103 5.453 4.350 -0.000 0.000 0.267 35 E C -0.435 176.181 176.600 0.025 0.000 0.892 35 E CA 0.053 56.465 56.400 0.020 0.000 0.775 35 E CB 1.560 31.275 29.700 0.025 0.000 1.207 35 E HN 2.805 nan 8.360 nan 0.000 0.420 36 L N -1.354 119.883 121.223 0.023 0.000 2.505 36 L HA 1.069 5.409 4.340 -0.000 0.000 0.259 36 L C -0.061 176.820 176.870 0.018 0.000 0.952 36 L CA -0.223 54.634 54.840 0.029 0.000 0.840 36 L CB 0.899 42.969 42.059 0.019 0.000 1.358 36 L HN 1.875 nan 8.230 nan 0.000 0.409 37 R N 1.911 122.423 120.500 0.020 0.000 3.008 37 R HA 0.828 5.168 4.340 -0.000 0.000 0.284 37 R C -0.034 176.217 176.300 -0.082 0.000 1.187 37 R CA 0.434 56.521 56.100 -0.022 0.000 1.139 37 R CB -0.509 29.777 30.300 -0.025 0.000 1.273 37 R HN 2.682 nan 8.270 nan 0.000 0.410 38 K N 0.192 120.543 120.400 -0.081 0.000 2.550 38 K HA 0.596 4.916 4.320 -0.000 0.000 0.280 38 K C 0.374 176.862 176.600 -0.187 0.000 0.987 38 K CA 1.279 57.486 56.287 -0.132 0.000 1.048 38 K CB -0.478 31.959 32.500 -0.106 0.000 0.879 38 K HN 2.308 nan 8.250 nan 0.000 0.491 39 Y N -1.413 118.690 120.300 -0.328 0.000 2.641 39 Y HA 0.516 5.066 4.550 -0.000 0.000 0.333 39 Y C 0.156 175.974 175.900 -0.137 0.000 1.174 39 Y CA -1.485 56.435 58.100 -0.299 0.000 1.057 39 Y CB 0.081 38.222 38.460 -0.532 0.000 1.322 39 Y HN 1.287 nan 8.280 nan 0.000 0.457 40 C N 4.452 123.724 119.300 -0.046 0.000 2.534 40 C HA 0.845 5.305 4.460 -0.000 0.000 0.385 40 C C -1.413 173.591 174.990 0.024 0.000 1.264 40 C CA -0.279 58.752 59.018 0.022 0.000 2.342 40 C CB 1.165 28.817 27.740 -0.145 0.000 2.564 40 C HN 0.946 nan 8.230 nan 0.000 0.603 41 P HA 0.387 nan 4.420 nan 0.000 0.274 41 P C 0.208 177.504 177.300 -0.008 0.000 1.279 41 P CA 0.425 63.549 63.100 0.040 0.000 0.764 41 P CB 0.888 32.676 31.700 0.146 0.000 1.993 42 W N -2.224 119.107 121.300 0.052 0.000 3.014 42 W HA 0.162 4.822 4.660 -0.000 0.000 0.155 42 W C 0.078 176.614 176.519 0.028 0.000 0.823 42 W CA -0.170 57.197 57.345 0.036 0.000 1.258 42 W CB 0.237 29.718 29.460 0.035 0.000 0.588 42 W HN -0.057 nan 8.180 nan 0.000 0.835 43 C N 3.328 122.799 119.300 0.284 0.000 2.400 43 C HA 0.678 5.138 4.460 -0.000 0.000 0.457 43 C C 1.028 176.093 174.990 0.125 0.000 1.020 43 C CA 1.821 60.928 59.018 0.147 0.000 1.258 43 C CB -2.331 25.464 27.740 0.092 0.000 1.532 43 C HN 0.489 nan 8.230 nan 0.000 0.537 44 R N 2.149 122.731 120.500 0.137 0.000 4.154 44 R HA -0.025 4.315 4.340 -0.000 0.000 0.145 44 R C -0.809 175.583 176.300 0.154 0.000 0.242 44 R CA 0.643 56.813 56.100 0.117 0.000 0.650 44 R CB -1.505 28.847 30.300 0.086 0.000 1.046 44 R HN 0.417 nan 8.270 nan 0.000 0.536 45 K N 1.779 122.268 120.400 0.150 0.000 2.767 45 K HA 0.342 4.662 4.320 -0.000 0.000 0.286 45 K C -1.123 175.662 176.600 0.308 0.000 1.177 45 K CA 0.285 56.680 56.287 0.180 0.000 1.078 45 K CB 0.716 33.300 32.500 0.140 0.000 1.358 45 K HN 1.921 nan 8.250 nan 0.000 0.531 46 H N 0.416 119.518 119.070 0.053 0.000 3.337 46 H HA -0.213 4.343 4.556 0.000 0.000 0.263 46 H C -1.064 174.296 175.328 0.052 0.000 0.693 46 H CA 1.542 57.618 56.048 0.047 0.000 0.798 46 H CB -1.242 28.504 29.762 -0.026 0.000 1.387 46 H HN 0.658 nan 8.280 nan 0.000 0.287 47 T N -0.676 113.893 114.554 0.026 0.000 2.551 47 T HA 0.776 5.126 4.350 -0.000 0.000 0.249 47 T C 2.187 176.921 174.700 0.057 0.000 0.851 47 T CA 0.211 62.294 62.100 -0.028 0.000 1.149 47 T CB 0.271 69.164 68.868 0.042 0.000 1.456 47 T HN 0.963 nan 8.240 nan 0.000 0.514 48 V N -0.437 119.533 119.914 0.095 0.000 2.244 48 V HA 0.160 4.280 4.120 -0.000 0.000 0.244 48 V C 0.884 177.110 176.094 0.219 0.000 1.042 48 V CA 2.084 64.439 62.300 0.092 0.000 1.006 48 V CB -1.776 30.067 31.823 0.034 0.000 0.641 48 V HN 1.110 nan 8.190 nan 0.000 0.446 49 H N -1.402 117.640 119.070 -0.048 0.000 4.350 49 H HA 0.313 4.869 4.556 0.000 0.000 0.297 49 H C 0.041 175.349 175.328 -0.034 0.000 0.694 49 H CA 0.755 56.775 56.048 -0.047 0.000 0.832 49 H CB -1.185 28.556 29.762 -0.036 0.000 1.174 49 H HN 1.174 nan 8.280 nan 0.000 0.323 50 R N 1.886 122.394 120.500 0.013 0.000 2.787 50 R HA 0.839 5.179 4.340 -0.000 0.000 0.271 50 R C 1.000 177.316 176.300 0.028 0.000 0.993 50 R CA 0.440 56.549 56.100 0.015 0.000 0.993 50 R CB 0.108 30.400 30.300 -0.014 0.000 1.155 50 R HN 0.861 nan 8.270 nan 0.000 0.486 51 E N 0.099 120.321 120.200 0.036 0.000 2.029 51 E HA 0.499 4.849 4.350 -0.000 0.000 0.217 51 E C 0.921 177.556 176.600 0.057 0.000 0.903 51 E CA 1.738 58.167 56.400 0.048 0.000 1.062 51 E CB -0.821 28.901 29.700 0.037 0.000 0.908 51 E HN 2.034 nan 8.360 nan 0.000 0.569 52 V N -1.168 118.774 119.914 0.047 0.000 3.429 52 V HA -0.120 4.000 4.120 -0.000 0.000 0.492 52 V C 0.124 176.249 176.094 0.052 0.000 0.682 52 V CA 0.057 62.389 62.300 0.053 0.000 2.039 52 V CB -0.911 30.958 31.823 0.077 0.000 2.479 52 V HN 0.901 nan 8.190 nan 0.000 0.505 53 K N 0.000 120.426 120.400 0.044 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.305 56.287 0.030 0.000 0.838 53 K CB 0.000 32.513 32.500 0.021 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543