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 2hgu_1_4 DATA FIRST_RESID 4 DATA SEQUENCE HPVPKKKTSK ARRDARRSHH ALTPPTLVPc PEcKAMKPPH TVCPEcGYYA DATA SEQUENCE GRKVLEV 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.330 175.328 0.003 0.000 0.993 4 H CA 0.000 56.049 56.048 0.002 0.000 1.023 4 H CB 0.000 29.763 29.762 0.002 0.000 1.292 5 P HA 0.395 nan 4.420 nan 0.000 0.295 5 P C -1.762 175.498 177.300 -0.067 0.000 1.404 5 P CA -0.355 62.691 63.100 -0.090 0.000 0.939 5 P CB 1.838 33.337 31.700 -0.336 0.000 1.033 6 V N 5.386 125.294 119.914 -0.010 0.000 2.409 6 V HA 0.316 4.436 4.120 -0.000 0.000 0.291 6 V C -1.447 174.642 176.094 -0.008 0.000 1.020 6 V CA -1.306 60.986 62.300 -0.013 0.000 0.848 6 V CB 0.979 32.802 31.823 -0.000 0.000 0.990 6 V HN 0.589 nan 8.190 nan 0.000 0.430 7 P HA -0.219 nan 4.420 nan 0.000 0.283 7 P C 0.221 177.519 177.300 -0.002 0.000 1.671 7 P CA 0.751 63.846 63.100 -0.008 0.000 1.549 7 P CB 0.067 31.763 31.700 -0.005 0.000 0.494 8 K N -1.636 118.764 120.400 -0.000 0.000 2.464 8 K HA 0.050 4.370 4.320 -0.000 0.000 0.181 8 K C 0.678 177.280 176.600 0.002 0.000 1.786 8 K CA 1.054 57.342 56.287 0.002 0.000 1.021 8 K CB 0.896 33.397 32.500 0.002 0.000 1.603 8 K HN 0.637 nan 8.250 nan 0.000 0.570 9 K N -1.276 119.125 120.400 0.002 0.000 2.963 9 K HA 0.210 4.530 4.320 -0.000 0.000 0.284 9 K C -0.691 175.911 176.600 0.003 0.000 2.944 9 K CA -0.253 56.036 56.287 0.003 0.000 1.586 9 K CB 0.225 32.726 32.500 0.003 0.000 3.161 9 K HN -0.143 nan 8.250 nan 0.000 0.322 10 K N 0.981 121.383 120.400 0.003 0.000 1.842 10 K HA -0.031 4.289 4.320 -0.000 0.000 0.157 10 K C -0.346 176.257 176.600 0.005 0.000 1.237 10 K CA 0.844 57.133 56.287 0.004 0.000 0.351 10 K CB -1.320 31.183 32.500 0.006 0.000 3.029 10 K HN 0.712 nan 8.250 nan 0.000 0.627 11 T N 0.118 114.674 114.554 0.004 0.000 2.473 11 T HA -0.234 4.116 4.350 -0.000 0.000 0.411 11 T C 0.450 175.152 174.700 0.004 0.000 0.808 11 T CA 2.054 64.156 62.100 0.003 0.000 3.931 11 T CB -1.005 67.864 68.868 0.002 0.000 0.565 11 T HN 0.804 nan 8.240 nan 0.000 0.202 12 S N 0.348 116.051 115.700 0.005 0.000 3.678 12 S HA -0.227 4.243 4.470 -0.000 0.000 0.657 12 S C 1.432 176.036 174.600 0.007 0.000 2.117 12 S CA 0.722 58.925 58.200 0.005 0.000 2.262 12 S CB -0.530 62.673 63.200 0.004 0.000 0.326 12 S HN 0.826 nan 8.310 nan 0.000 1.652 13 K N 1.330 121.735 120.400 0.008 0.000 2.015 13 K HA -0.177 4.143 4.320 -0.000 0.000 0.216 13 K C 2.345 178.951 176.600 0.010 0.000 1.052 13 K CA 2.233 58.526 56.287 0.010 0.000 0.937 13 K CB -1.991 30.514 32.500 0.009 0.000 0.719 13 K HN 1.042 nan 8.250 nan 0.000 0.446 14 A N 2.658 125.483 122.820 0.008 0.000 2.223 14 A HA -0.403 3.917 4.320 -0.000 0.000 0.247 14 A C 2.355 179.943 177.584 0.008 0.000 2.041 14 A CA 3.926 55.967 52.037 0.006 0.000 0.965 14 A CB -1.318 17.684 19.000 0.004 0.000 0.749 14 A HN 0.594 nan 8.150 nan 0.000 0.510 15 R N -0.743 119.761 120.500 0.006 0.000 2.115 15 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 15 R C 2.299 178.606 176.300 0.013 0.000 1.133 15 R CA 2.146 58.250 56.100 0.007 0.000 0.935 15 R CB -0.765 29.538 30.300 0.005 0.000 0.853 15 R HN 0.593 nan 8.270 nan 0.000 0.433 16 R N 0.872 121.382 120.500 0.016 0.000 2.224 16 R HA -0.280 4.060 4.340 -0.000 0.000 0.251 16 R C 1.186 177.505 176.300 0.033 0.000 1.123 16 R CA 2.749 58.863 56.100 0.023 0.000 0.944 16 R CB -0.650 29.662 30.300 0.020 0.000 0.910 16 R HN 0.511 nan 8.270 nan 0.000 0.440 17 D N -0.542 119.875 120.400 0.028 0.000 2.084 17 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 17 D C 1.897 178.215 176.300 0.030 0.000 0.981 17 D CA 1.530 55.551 54.000 0.034 0.000 0.841 17 D CB -0.793 40.022 40.800 0.026 0.000 0.997 17 D HN 0.376 nan 8.370 nan 0.000 0.454 18 A N 1.287 124.118 122.820 0.018 0.000 1.853 18 A HA -0.432 3.888 4.320 -0.000 0.000 0.255 18 A C 2.099 179.689 177.584 0.009 0.000 2.273 18 A CA 3.212 55.255 52.037 0.011 0.000 0.797 18 A CB -1.097 17.905 19.000 0.003 0.000 0.844 18 A HN 0.277 nan 8.150 nan 0.000 0.520 19 R N -0.938 119.560 120.500 -0.003 0.000 2.082 19 R HA -0.129 4.211 4.340 -0.000 0.000 0.228 19 R C 2.481 178.748 176.300 -0.055 0.000 1.140 19 R CA 1.626 57.691 56.100 -0.057 0.000 0.920 19 R CB -0.430 29.854 30.300 -0.026 0.000 0.828 19 R HN 0.550 nan 8.270 nan 0.000 0.430 20 R N 0.399 120.970 120.500 0.119 0.000 2.226 20 R HA -0.137 4.203 4.340 -0.000 0.000 0.246 20 R C 1.972 178.389 176.300 0.195 0.000 1.161 20 R CA 1.842 58.117 56.100 0.291 0.000 0.997 20 R CB -0.056 30.340 30.300 0.160 0.000 0.870 20 R HN 0.315 nan 8.270 nan 0.000 0.465 21 S N -0.773 114.984 115.700 0.095 0.000 2.361 21 S HA -0.221 4.249 4.470 -0.000 0.000 0.214 21 S C 1.684 176.354 174.600 0.117 0.000 1.034 21 S CA 1.304 59.555 58.200 0.085 0.000 1.025 21 S CB -0.789 62.445 63.200 0.055 0.000 0.996 21 S HN 0.602 nan 8.310 nan 0.000 0.422 22 H N 0.997 120.037 119.070 -0.050 0.000 2.466 22 H HA -0.189 4.367 4.556 -0.000 0.000 0.297 22 H C 2.015 177.328 175.328 -0.024 0.000 1.113 22 H CA 1.423 57.436 56.048 -0.058 0.000 1.273 22 H CB -0.003 29.696 29.762 -0.104 0.000 1.371 22 H HN 0.369 nan 8.280 nan 0.000 0.528 23 H N 0.700 119.760 119.070 -0.017 0.000 2.780 23 H HA -0.000 4.556 4.556 -0.000 0.000 0.301 23 H C 1.353 176.667 175.328 -0.023 0.000 1.020 23 H CA 1.393 57.393 56.048 -0.080 0.000 1.110 23 H CB -0.904 28.830 29.762 -0.046 0.000 1.504 23 H HN 0.578 nan 8.280 nan 0.000 0.728 24 A N -0.379 122.539 122.820 0.163 0.000 4.207 24 A HA -0.224 4.096 4.320 -0.000 0.000 0.604 24 A C 0.245 177.860 177.584 0.052 0.000 0.810 24 A CA 0.637 52.726 52.037 0.086 0.000 0.449 24 A CB -1.219 17.832 19.000 0.084 0.000 3.445 24 A HN 0.444 nan 8.150 nan 0.000 0.518 25 L N 0.759 122.002 121.223 0.034 0.000 2.540 25 L HA 0.847 5.187 4.340 -0.000 0.000 0.215 25 L C 1.174 178.058 176.870 0.023 0.000 1.204 25 L CA 1.458 56.310 54.840 0.020 0.000 0.841 25 L CB 0.958 43.025 42.059 0.014 0.000 1.420 25 L HN 2.208 nan 8.230 nan 0.000 0.519 26 T N -1.896 112.668 114.554 0.016 0.000 2.693 26 T HA 0.650 5.000 4.350 -0.000 0.000 0.304 26 T C -2.897 171.810 174.700 0.012 0.000 1.471 26 T CA -0.776 61.334 62.100 0.017 0.000 0.993 26 T CB 0.851 69.730 68.868 0.018 0.000 1.554 26 T HN 0.730 nan 8.240 nan 0.000 0.496 27 P HA 0.742 nan 4.420 nan 0.000 0.288 27 P C -2.790 174.515 177.300 0.009 0.000 1.297 27 P CA -1.383 61.723 63.100 0.010 0.000 0.864 27 P CB 0.549 32.255 31.700 0.010 0.000 1.237 28 P HA 0.305 nan 4.420 nan 0.000 0.301 28 P C -0.858 176.448 177.300 0.011 0.000 1.337 28 P CA -0.264 62.842 63.100 0.010 0.000 0.889 28 P CB 1.101 32.808 31.700 0.011 0.000 1.050 29 T N 3.728 118.288 114.554 0.011 0.000 2.780 29 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 29 T C -0.000 174.708 174.700 0.014 0.000 0.949 29 T CA -0.034 62.072 62.100 0.010 0.000 1.074 29 T CB 0.088 68.959 68.868 0.005 0.000 0.910 29 T HN 0.197 nan 8.240 nan 0.000 0.501 30 L N 3.775 125.007 121.223 0.015 0.000 2.393 30 L HA 0.860 5.200 4.340 -0.000 0.000 0.260 30 L C 0.178 177.060 176.870 0.019 0.000 1.002 30 L CA -1.008 53.844 54.840 0.019 0.000 0.818 30 L CB 1.510 43.580 42.059 0.018 0.000 1.369 30 L HN 0.526 nan 8.230 nan 0.000 0.412 31 V N -1.560 118.369 119.914 0.024 0.000 3.329 31 V HA 0.906 5.026 4.120 -0.000 0.000 0.308 31 V C -2.839 173.270 176.094 0.025 0.000 1.375 31 V CA -1.757 60.557 62.300 0.024 0.000 1.015 31 V CB 2.302 34.143 31.823 0.029 0.000 1.155 31 V HN 0.731 nan 8.190 nan 0.000 0.479 32 P HA 0.377 nan 4.420 nan 0.000 0.298 32 P C -1.042 176.275 177.300 0.027 0.000 1.341 32 P CA -0.747 62.367 63.100 0.023 0.000 1.032 32 P CB 2.174 33.885 31.700 0.018 0.000 1.386 33 c N 4.094 122.702 118.600 0.013 0.000 2.517 33 c HA 0.048 4.618 4.570 -0.000 0.000 0.403 33 c C -0.323 173.778 174.090 0.019 0.000 1.467 33 c CA -0.821 55.510 56.329 0.002 0.000 1.542 33 c CB -0.891 41.601 42.510 -0.030 0.000 2.482 33 c HN 0.453 nan 8.230 nan 0.000 0.610 34 P HA -0.133 nan 4.420 nan 0.000 0.225 34 P C 0.785 178.129 177.300 0.074 0.000 1.148 34 P CA 1.482 64.621 63.100 0.065 0.000 0.779 34 P CB 0.348 32.105 31.700 0.096 0.000 0.780 35 E N -1.209 119.024 120.200 0.055 0.000 2.290 35 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 35 E C 1.337 177.921 176.600 -0.028 0.000 0.938 35 E CA 0.075 56.498 56.400 0.039 0.000 1.018 35 E CB -0.050 29.644 29.700 -0.010 0.000 1.042 35 E HN 0.041 nan 8.360 nan 0.000 0.483 36 c N 0.969 119.531 118.600 -0.063 0.000 4.404 36 c HA 0.108 4.678 4.570 -0.000 0.000 0.208 36 c C 1.549 175.623 174.090 -0.026 0.000 2.809 36 c CA 0.492 56.787 56.329 -0.056 0.000 1.808 36 c CB -0.435 42.037 42.510 -0.063 0.000 1.909 36 c HN 0.478 nan 8.230 nan 0.000 0.190 37 K N 0.145 120.532 120.400 -0.022 0.000 2.788 37 K HA 0.556 4.876 4.320 -0.000 0.000 0.247 37 K C 0.730 177.326 176.600 -0.006 0.000 1.667 37 K CA 0.413 56.694 56.287 -0.010 0.000 0.923 37 K CB -1.523 30.971 32.500 -0.010 0.000 2.066 37 K HN 0.605 nan 8.250 nan 0.000 0.357 38 A N 1.763 124.578 122.820 -0.008 0.000 2.870 38 A HA -0.090 4.230 4.320 -0.000 0.000 1.021 38 A C 0.233 177.820 177.584 0.004 0.000 2.019 38 A CA 1.509 53.544 52.037 -0.003 0.000 3.116 38 A CB -1.097 17.898 19.000 -0.008 0.000 1.618 38 A HN 0.541 nan 8.150 nan 0.000 0.924 39 M N -0.505 119.099 119.600 0.007 0.000 2.350 39 M HA 0.468 4.948 4.480 -0.000 0.000 0.338 39 M C -0.200 176.114 176.300 0.023 0.000 1.559 39 M CA 0.867 56.176 55.300 0.015 0.000 1.217 39 M CB -0.160 32.448 32.600 0.014 0.000 1.808 39 M HN 0.476 nan 8.290 nan 0.000 0.458 40 K N 5.406 125.826 120.400 0.033 0.000 2.244 40 K HA 0.657 4.977 4.320 -0.000 0.000 0.260 40 K C -2.834 173.802 176.600 0.060 0.000 0.951 40 K CA -1.754 54.566 56.287 0.054 0.000 0.826 40 K CB 1.811 34.351 32.500 0.066 0.000 1.108 40 K HN 0.450 nan 8.250 nan 0.000 0.433 41 P HA 0.287 nan 4.420 nan 0.000 0.301 41 P C -2.485 174.867 177.300 0.086 0.000 1.337 41 P CA -1.464 61.672 63.100 0.061 0.000 0.889 41 P CB 1.356 33.092 31.700 0.060 0.000 1.050 42 P HA -0.249 nan 4.420 nan 0.000 0.253 42 P C 0.336 177.722 177.300 0.143 0.000 0.953 42 P CA 1.324 64.444 63.100 0.033 0.000 1.112 42 P CB -1.378 30.265 31.700 -0.097 0.000 0.750 43 H N -0.290 118.802 119.070 0.037 0.000 3.325 43 H HA 0.336 4.892 4.556 -0.000 0.000 0.242 43 H C -0.377 175.024 175.328 0.121 0.000 1.117 43 H CA -0.457 55.604 56.048 0.023 0.000 1.470 43 H CB -1.100 28.618 29.762 -0.073 0.000 1.573 43 H HN 0.282 nan 8.280 nan 0.000 0.501 44 T N 1.034 115.839 114.554 0.419 0.000 2.786 44 T HA 0.360 4.710 4.350 -0.000 0.000 0.316 44 T C 0.560 175.439 174.700 0.298 0.000 1.503 44 T CA -0.378 61.914 62.100 0.321 0.000 1.019 44 T CB 1.377 70.363 68.868 0.198 0.000 1.415 44 T HN 0.420 nan 8.240 nan 0.000 0.496 45 V N -1.814 118.192 119.914 0.152 0.000 5.985 45 V HA 0.914 5.034 4.120 -0.000 0.000 0.167 45 V C 0.910 176.998 176.094 -0.010 0.000 1.424 45 V CA 0.092 62.396 62.300 0.007 0.000 1.184 45 V CB -0.242 31.593 31.823 0.019 0.000 1.929 45 V HN 2.268 nan 8.190 nan 0.000 0.348 46 C N -4.748 114.542 119.300 -0.016 0.000 2.180 46 C HA 0.180 4.640 4.460 -0.000 0.000 0.224 46 C C -2.793 172.175 174.990 -0.037 0.000 1.088 46 C CA -0.251 58.756 59.018 -0.019 0.000 1.155 46 C CB -0.705 27.021 27.740 -0.022 0.000 1.207 46 C HN 0.881 nan 8.230 nan 0.000 0.567 47 P HA 0.197 nan 4.420 nan 0.000 0.297 47 P C 0.255 177.523 177.300 -0.054 0.000 1.544 47 P CA 1.698 64.776 63.100 -0.036 0.000 0.798 47 P CB -0.358 31.326 31.700 -0.025 0.000 1.757 48 E N -1.416 118.737 120.200 -0.079 0.000 4.083 48 E HA -0.032 4.318 4.350 -0.000 0.000 0.137 48 E C 1.532 178.028 176.600 -0.174 0.000 1.509 48 E CA 0.147 56.481 56.400 -0.109 0.000 0.878 48 E CB -1.265 28.375 29.700 -0.099 0.000 2.223 48 E HN 0.038 nan 8.360 nan 0.000 0.762 49 c N 2.127 120.597 118.600 -0.216 0.000 2.403 49 c HA -0.027 4.543 4.570 -0.000 0.000 0.282 49 c C 2.120 175.960 174.090 -0.416 0.000 1.200 49 c CA 0.452 56.557 56.329 -0.372 0.000 1.846 49 c CB -2.121 40.226 42.510 -0.272 0.000 2.115 49 c HN 0.929 nan 8.230 nan 0.000 0.497 50 G N 0.978 109.640 108.800 -0.231 0.000 2.481 50 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.328 50 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.328 50 G C 0.020 174.843 174.900 -0.127 0.000 0.890 50 G CA 1.420 46.429 45.100 -0.152 0.000 0.833 50 G HN 1.433 nan 8.290 nan 0.000 0.509 51 Y N -4.685 115.372 120.300 -0.406 0.000 2.818 51 Y HA 0.521 5.071 4.550 0.000 0.000 0.341 51 Y C -0.080 175.279 175.900 -0.901 0.000 1.283 51 Y CA -1.736 55.993 58.100 -0.618 0.000 1.075 51 Y CB 0.751 39.096 38.460 -0.192 0.000 1.370 51 Y HN -0.007 nan 8.280 nan 0.000 0.448 52 Y N 0.616 120.988 120.300 0.121 0.000 2.672 52 Y HA 0.796 5.346 4.550 0.000 0.000 0.252 52 Y C 0.015 175.633 175.900 -0.470 0.000 1.132 52 Y CA -0.310 57.740 58.100 -0.083 0.000 1.228 52 Y CB 1.559 40.004 38.460 -0.024 0.000 1.310 52 Y HN 0.915 nan 8.280 nan 0.000 0.549 53 A N 0.352 122.546 122.820 -1.042 0.000 0.602 53 A HA 0.446 4.766 4.320 -0.000 0.000 0.182 53 A C 0.211 177.496 177.584 -0.498 0.000 0.687 53 A CA -0.373 51.022 52.037 -1.071 0.000 0.539 53 A CB -1.139 17.625 19.000 -0.392 0.000 0.497 53 A HN 1.268 nan 8.150 nan 0.000 0.360 54 G N 2.095 110.765 108.800 -0.216 0.000 2.894 54 G HA2 0.083 4.043 3.960 -0.000 0.000 0.263 54 G HA3 0.083 4.043 3.960 -0.000 0.000 0.263 54 G C 0.287 175.442 174.900 0.425 0.000 1.013 54 G CA 0.506 45.761 45.100 0.257 0.000 1.226 54 G HN 1.508 nan 8.290 nan 0.000 0.563 55 R N 1.818 122.632 120.500 0.523 0.000 2.147 55 R HA 0.060 4.400 4.340 -0.000 0.000 0.225 55 R C 2.421 178.781 176.300 0.099 0.000 1.120 55 R CA 2.328 58.519 56.100 0.151 0.000 0.891 55 R CB -0.406 29.821 30.300 -0.123 0.000 0.822 55 R HN 1.455 nan 8.270 nan 0.000 0.433 56 K N -2.726 117.708 120.400 0.056 0.000 3.578 56 K HA -0.167 4.153 4.320 -0.000 0.000 0.268 56 K C -0.570 176.039 176.600 0.015 0.000 0.986 56 K CA 1.186 57.497 56.287 0.040 0.000 1.133 56 K CB -2.273 30.261 32.500 0.056 0.000 1.317 56 K HN 0.249 nan 8.250 nan 0.000 0.517 57 V N -0.850 119.064 119.914 0.001 0.000 2.540 57 V HA 0.827 4.947 4.120 -0.000 0.000 0.302 57 V C -0.060 176.011 176.094 -0.039 0.000 1.035 57 V CA -0.489 61.803 62.300 -0.013 0.000 0.873 57 V CB 1.566 33.389 31.823 -0.001 0.000 0.992 57 V HN 0.574 nan 8.190 nan 0.000 0.428 58 L N 1.959 123.164 121.223 -0.031 0.000 1.376 58 L HA 0.130 4.470 4.340 -0.000 0.000 0.644 58 L C -1.041 175.808 176.870 -0.035 0.000 1.029 58 L CA 0.678 55.496 54.840 -0.036 0.000 1.347 58 L CB -0.989 41.039 42.059 -0.052 0.000 2.198 58 L HN 1.374 nan 8.230 nan 0.000 1.048 59 E N 1.980 122.165 120.200 -0.025 0.000 2.446 59 E HA 0.727 5.077 4.350 -0.000 0.000 0.283 59 E C -1.001 175.589 176.600 -0.016 0.000 1.209 59 E CA 0.655 57.041 56.400 -0.022 0.000 0.956 59 E CB 1.216 30.901 29.700 -0.026 0.000 1.138 59 E HN 1.413 nan 8.360 nan 0.000 0.428 60 V N 0.000 119.906 119.914 -0.014 0.000 2.409 60 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 60 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 60 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556