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 3pf6_1_D DATA FIRST_RESID 3 DATA SEQUENCE QFQEVRPVAQ ALYPTHPSTK DALEEARLLF PGGTHHDFXR ALXGYHNTLV DATA SEQUENCE KVXEE 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.675 176.000 -0.541 0.000 1.003 3 Q CA 0.000 55.586 55.803 -0.362 0.000 1.022 3 Q CB 0.000 28.521 28.738 -0.362 0.000 1.108 4 F N 1.492 121.449 119.950 0.011 0.000 2.556 4 F HA 0.748 5.277 4.527 0.003 0.000 0.327 4 F C -0.100 175.710 175.800 0.016 0.000 1.059 4 F CA -0.567 57.441 58.000 0.013 0.000 0.953 4 F CB 2.093 41.098 39.000 0.008 0.000 1.227 4 F HN 0.071 nan 8.300 nan 0.000 0.478 5 Q N -0.230 119.702 119.800 0.220 0.000 2.458 5 Q HA 0.315 4.657 4.340 0.004 0.000 0.282 5 Q C -1.151 174.918 176.000 0.114 0.000 1.106 5 Q CA -1.215 54.666 55.803 0.129 0.000 0.814 5 Q CB 2.527 31.318 28.738 0.088 0.000 1.425 5 Q HN 0.605 nan 8.270 nan 0.000 0.437 6 E N 0.721 120.964 120.200 0.071 0.000 2.376 6 E HA 0.152 4.505 4.350 0.004 0.000 0.266 6 E C -1.173 175.461 176.600 0.056 0.000 1.009 6 E CA -0.196 56.232 56.400 0.047 0.000 0.902 6 E CB 0.658 30.369 29.700 0.019 0.000 0.972 6 E HN 0.254 nan 8.360 nan 0.000 0.439 7 V N 6.056 126.007 119.914 0.061 0.000 2.394 7 V HA 0.303 4.425 4.120 0.004 0.000 0.282 7 V C 0.532 176.651 176.094 0.042 0.000 1.031 7 V CA -0.633 61.709 62.300 0.071 0.000 0.881 7 V CB 1.259 33.148 31.823 0.109 0.000 0.982 7 V HN 0.712 nan 8.190 nan 0.000 0.451 8 R N 5.340 125.861 120.500 0.035 0.000 2.615 8 R HA 0.274 4.616 4.340 0.004 0.000 0.270 8 R C -2.034 174.277 176.300 0.018 0.000 1.081 8 R CA -1.502 54.608 56.100 0.016 0.000 1.154 8 R CB 0.549 30.859 30.300 0.016 0.000 1.063 8 R HN 0.478 nan 8.270 nan 0.000 0.519 9 P HA 0.032 nan 4.420 nan 0.000 0.225 9 P C -0.657 176.647 177.300 0.007 0.000 1.768 9 P CA 0.196 63.294 63.100 -0.003 0.000 0.943 9 P CB -0.139 31.544 31.700 -0.027 0.000 1.936 10 V N -2.811 117.115 119.914 0.021 0.000 3.102 10 V HA 0.884 5.006 4.120 0.004 0.000 0.312 10 V C -0.157 175.958 176.094 0.034 0.000 1.135 10 V CA -1.828 60.485 62.300 0.022 0.000 1.022 10 V CB 1.525 33.360 31.823 0.020 0.000 1.056 10 V HN 0.175 nan 8.190 nan 0.000 0.436 11 A N 2.056 124.894 122.820 0.030 0.000 2.498 11 A HA 0.490 4.812 4.320 0.004 0.000 0.239 11 A C 0.141 177.757 177.584 0.053 0.000 1.068 11 A CA -0.013 52.046 52.037 0.036 0.000 0.766 11 A CB -0.076 18.939 19.000 0.024 0.000 1.003 11 A HN 0.848 nan 8.150 nan 0.000 0.497 12 Q N 1.638 121.487 119.800 0.082 0.000 2.394 12 Q HA 0.423 4.765 4.340 0.004 0.000 0.259 12 Q C 0.743 176.806 176.000 0.104 0.000 1.021 12 Q CA 0.185 56.066 55.803 0.129 0.000 0.805 12 Q CB 1.374 30.254 28.738 0.236 0.000 1.226 12 Q HN 0.837 nan 8.270 nan 0.000 0.476 13 A N 2.692 125.533 122.820 0.036 0.000 2.121 13 A HA -0.126 4.197 4.320 0.004 0.000 0.218 13 A C 1.618 179.156 177.584 -0.077 0.000 1.154 13 A CA 0.742 52.772 52.037 -0.011 0.000 0.679 13 A CB -0.071 18.918 19.000 -0.018 0.000 0.795 13 A HN 0.552 nan 8.150 nan 0.000 0.458 14 L N -1.741 119.382 121.223 -0.167 0.000 2.376 14 L HA 0.117 4.459 4.340 0.004 0.000 0.219 14 L C -0.161 176.371 176.870 -0.565 0.000 1.133 14 L CA 1.007 55.591 54.840 -0.427 0.000 0.816 14 L CB -0.427 41.236 42.059 -0.659 0.000 0.933 14 L HN 0.386 nan 8.230 nan 0.000 0.449 15 Y N -0.508 119.786 120.300 -0.010 0.000 2.549 15 Y HA 0.587 5.139 4.550 0.004 0.000 0.339 15 Y C -1.788 174.082 175.900 -0.050 0.000 1.053 15 Y CA -3.050 55.040 58.100 -0.017 0.000 1.105 15 Y CB -0.010 38.442 38.460 -0.014 0.000 1.258 15 Y HN -0.090 nan 8.280 nan 0.000 0.478 16 P HA 0.320 nan 4.420 nan 0.000 0.274 16 P C -1.028 176.137 177.300 -0.225 0.000 1.246 16 P CA -0.403 62.650 63.100 -0.078 0.000 0.795 16 P CB 0.853 32.497 31.700 -0.092 0.000 1.006 17 T N 0.721 115.074 114.554 -0.336 0.000 2.861 17 T HA 0.419 4.771 4.350 0.004 0.000 0.287 17 T C -0.484 173.937 174.700 -0.465 0.000 1.003 17 T CA -0.487 61.419 62.100 -0.323 0.000 0.977 17 T CB 0.871 69.669 68.868 -0.116 0.000 0.996 17 T HN 0.377 nan 8.240 nan 0.000 0.448 18 H N 1.724 120.819 119.070 0.042 0.000 2.710 18 H HA 0.357 4.915 4.556 0.004 0.000 0.361 18 H C -1.737 173.613 175.328 0.036 0.000 1.175 18 H CA -2.165 53.906 56.048 0.040 0.000 1.206 18 H CB 1.270 31.058 29.762 0.044 0.000 1.750 18 H HN 0.354 nan 8.280 nan 0.000 0.553 19 P HA -0.015 nan 4.420 nan 0.000 0.229 19 P C -0.132 177.220 177.300 0.086 0.000 1.160 19 P CA 0.650 63.807 63.100 0.094 0.000 0.777 19 P CB 0.589 32.336 31.700 0.078 0.000 0.814 20 S N -3.350 112.413 115.700 0.105 0.000 2.588 20 S HA 0.300 4.773 4.470 0.004 0.000 0.269 20 S C 0.853 175.511 174.600 0.098 0.000 1.157 20 S CA -0.008 58.242 58.200 0.084 0.000 0.824 20 S CB 0.919 64.156 63.200 0.062 0.000 1.126 20 S HN 0.006 nan 8.310 nan 0.000 0.464 21 T N -0.718 113.890 114.554 0.089 0.000 2.915 21 T HA -0.051 4.302 4.350 0.004 0.000 0.269 21 T C 1.553 176.297 174.700 0.073 0.000 1.071 21 T CA 1.329 63.486 62.100 0.096 0.000 1.132 21 T CB -0.537 68.395 68.868 0.106 0.000 0.878 21 T HN 0.738 nan 8.240 nan 0.000 0.479 22 K N 1.299 121.733 120.400 0.057 0.000 2.026 22 K HA -0.185 4.137 4.320 0.004 0.000 0.208 22 K C 1.888 178.507 176.600 0.031 0.000 1.048 22 K CA 1.908 58.222 56.287 0.045 0.000 0.929 22 K CB -0.308 32.212 32.500 0.034 0.000 0.713 22 K HN 0.255 nan 8.250 nan 0.000 0.439 23 D N 0.372 120.787 120.400 0.024 0.000 2.117 23 D HA -0.153 4.489 4.640 0.004 0.000 0.197 23 D C 1.839 178.070 176.300 -0.115 0.000 0.987 23 D CA 1.430 55.413 54.000 -0.027 0.000 0.829 23 D CB -0.173 40.633 40.800 0.010 0.000 0.961 23 D HN 0.413 nan 8.370 nan 0.000 0.460 24 A N 0.778 123.587 122.820 -0.017 0.000 1.933 24 A HA -0.103 4.219 4.320 0.004 0.000 0.218 24 A C 2.420 180.022 177.584 0.031 0.000 1.175 24 A CA 0.769 52.807 52.037 0.003 0.000 0.628 24 A CB -0.671 18.445 19.000 0.193 0.000 0.814 24 A HN 0.177 nan 8.150 nan 0.000 0.444 25 L N -0.773 120.497 121.223 0.078 0.000 2.056 25 L HA -0.190 4.152 4.340 0.004 0.000 0.207 25 L C 2.622 179.587 176.870 0.159 0.000 1.078 25 L CA 1.548 56.495 54.840 0.178 0.000 0.749 25 L CB -0.589 41.581 42.059 0.186 0.000 0.901 25 L HN 0.464 nan 8.230 nan 0.000 0.433 26 E N -0.191 120.034 120.200 0.042 0.000 2.058 26 E HA -0.220 4.132 4.350 0.004 0.000 0.194 26 E C 2.135 178.719 176.600 -0.027 0.000 0.997 26 E CA 1.077 57.470 56.400 -0.012 0.000 0.801 26 E CB -0.015 29.665 29.700 -0.035 0.000 0.746 26 E HN 0.422 nan 8.360 nan 0.000 0.450 27 E N 0.407 120.555 120.200 -0.087 0.000 2.110 27 E HA -0.160 4.192 4.350 0.004 0.000 0.193 27 E C 2.043 178.673 176.600 0.049 0.000 0.988 27 E CA 0.939 57.281 56.400 -0.097 0.000 0.804 27 E CB -0.170 29.321 29.700 -0.348 0.000 0.745 27 E HN 0.221 nan 8.360 nan 0.000 0.458 28 A N 1.327 124.233 122.820 0.143 0.000 1.930 28 A HA -0.169 4.153 4.320 0.004 0.000 0.217 28 A C 2.203 180.032 177.584 0.409 0.000 1.175 28 A CA 1.618 53.849 52.037 0.323 0.000 0.627 28 A CB -0.315 18.892 19.000 0.345 0.000 0.815 28 A HN 0.028 nan 8.150 nan 0.000 0.443 29 R N -0.069 120.539 120.500 0.179 0.000 2.148 29 R HA 0.113 4.456 4.340 0.004 0.000 0.223 29 R C 1.778 178.043 176.300 -0.058 0.000 1.088 29 R CA 1.002 56.993 56.100 -0.182 0.000 0.985 29 R CB -0.740 29.268 30.300 -0.487 0.000 0.880 29 R HN 0.539 nan 8.270 nan 0.000 0.451 30 L N -0.275 120.938 121.223 -0.016 0.000 2.083 30 L HA -0.154 4.188 4.340 0.004 0.000 0.209 30 L C 1.991 178.838 176.870 -0.039 0.000 1.083 30 L CA 1.155 55.977 54.840 -0.030 0.000 0.752 30 L CB -0.362 41.683 42.059 -0.025 0.000 0.899 30 L HN 0.193 nan 8.230 nan 0.000 0.433 31 L N -1.866 119.361 121.223 0.007 0.000 2.240 31 L HA -0.044 4.298 4.340 0.004 0.000 0.211 31 L C 0.157 176.742 176.870 -0.476 0.000 1.106 31 L CA 0.687 55.442 54.840 -0.141 0.000 0.793 31 L CB 0.142 42.215 42.059 0.023 0.000 0.927 31 L HN 0.081 nan 8.230 nan 0.000 0.446 32 F N -0.145 119.846 119.950 0.069 0.000 2.550 32 F HA 0.302 4.831 4.527 0.003 0.000 0.348 32 F C -1.703 174.103 175.800 0.010 0.000 1.219 32 F CA -1.574 56.477 58.000 0.084 0.000 1.203 32 F CB 0.704 39.816 39.000 0.187 0.000 1.436 32 F HN -0.159 nan 8.300 nan 0.000 0.541 33 P HA 0.073 nan 4.420 nan 0.000 0.235 33 P C 0.936 178.243 177.300 0.012 0.000 1.177 33 P CA 0.488 63.575 63.100 -0.023 0.000 0.785 33 P CB 0.522 32.196 31.700 -0.044 0.000 0.885 34 G N -0.171 108.669 108.800 0.067 0.000 2.599 34 G HA2 0.446 4.408 3.960 0.004 0.000 0.264 34 G HA3 0.446 4.408 3.960 0.004 0.000 0.264 34 G C 0.315 175.280 174.900 0.108 0.000 1.200 34 G CA 0.378 45.525 45.100 0.078 0.000 0.896 34 G HN 0.436 nan 8.290 nan 0.000 0.536 35 G N -1.031 107.823 108.800 0.091 0.000 2.855 35 G HA2 0.211 4.173 3.960 0.004 0.000 0.352 35 G HA3 0.211 4.173 3.960 0.004 0.000 0.352 35 G C 0.326 175.290 174.900 0.107 0.000 1.415 35 G CA 0.352 45.513 45.100 0.102 0.000 0.871 35 G HN 1.940 nan 8.290 nan 0.000 0.543 36 T N -3.249 111.380 114.554 0.125 0.000 2.868 36 T HA 0.451 4.803 4.350 0.004 0.000 0.292 36 T C 1.252 176.070 174.700 0.198 0.000 1.028 36 T CA 0.989 63.179 62.100 0.151 0.000 1.059 36 T CB 1.488 70.453 68.868 0.162 0.000 0.991 36 T HN 1.232 nan 8.240 nan 0.000 0.531 37 H N 0.243 119.380 119.070 0.111 0.000 2.352 37 H HA -0.156 4.402 4.556 0.003 0.000 0.299 37 H C 2.059 177.499 175.328 0.186 0.000 1.097 37 H CA 2.560 58.686 56.048 0.129 0.000 1.311 37 H CB -0.482 29.326 29.762 0.078 0.000 1.377 37 H HN 0.976 nan 8.280 nan 0.000 0.504 38 H N -0.216 118.912 119.070 0.098 0.000 2.319 38 H HA -0.116 4.442 4.556 0.003 0.000 0.299 38 H C 1.662 176.985 175.328 -0.009 0.000 1.092 38 H CA 2.197 58.261 56.048 0.026 0.000 1.302 38 H CB -0.176 29.621 29.762 0.057 0.000 1.373 38 H HN 0.415 nan 8.280 nan 0.000 0.497 39 D N -0.111 120.320 120.400 0.052 0.000 2.117 39 D HA -0.104 4.538 4.640 0.004 0.000 0.198 39 D C 0.818 177.076 176.300 -0.070 0.000 0.982 39 D CA 0.508 54.495 54.000 -0.022 0.000 0.828 39 D CB -0.594 40.251 40.800 0.076 0.000 0.967 39 D HN 0.250 nan 8.370 nan 0.000 0.464 43 A N 2.361 125.010 122.820 -0.285 0.000 1.858 43 A HA 0.098 4.420 4.320 0.004 0.000 0.216 43 A C 1.059 178.468 177.584 -0.292 0.000 1.190 43 A CA 0.790 52.653 52.037 -0.289 0.000 0.617 43 A CB -0.402 18.387 19.000 -0.351 0.000 0.827 43 A HN 0.131 nan 8.150 nan 0.000 0.443 47 Y N 1.220 121.449 120.300 -0.117 0.000 2.163 47 Y HA 0.012 4.564 4.550 0.003 0.000 0.288 47 Y C 2.559 178.421 175.900 -0.063 0.000 1.136 47 Y CA 2.542 60.574 58.100 -0.113 0.000 1.147 47 Y CB -0.253 38.116 38.460 -0.151 0.000 0.987 47 Y HN 0.425 nan 8.280 nan 0.000 0.509 48 H N -0.037 119.044 119.070 0.019 0.000 2.265 48 H HA -0.215 4.343 4.556 0.004 0.000 0.295 48 H C 2.049 177.321 175.328 -0.094 0.000 1.084 48 H CA 2.497 58.535 56.048 -0.016 0.000 1.261 48 H CB -0.319 29.435 29.762 -0.013 0.000 1.360 48 H HN 0.245 nan 8.280 nan 0.000 0.487 49 N N -0.561 118.176 118.700 0.062 0.000 2.104 49 N HA -0.124 4.618 4.740 0.004 0.000 0.190 49 N C 1.915 177.340 175.510 -0.141 0.000 1.024 49 N CA 1.802 54.848 53.050 -0.008 0.000 0.853 49 N CB -0.689 37.805 38.487 0.012 0.000 1.008 49 N HN 0.454 nan 8.380 nan 0.000 0.424 50 T N 1.400 115.828 114.554 -0.209 0.000 2.708 50 T HA -0.097 4.255 4.350 0.004 0.000 0.266 50 T C 1.941 176.460 174.700 -0.302 0.000 1.037 50 T CA 0.644 62.586 62.100 -0.264 0.000 1.146 50 T CB -0.334 68.326 68.868 -0.345 0.000 0.865 50 T HN 0.086 nan 8.240 nan 0.000 0.435 51 L N 1.282 122.263 121.223 -0.404 0.000 2.056 51 L HA 0.027 4.369 4.340 0.004 0.000 0.207 51 L C 2.447 179.177 176.870 -0.235 0.000 1.078 51 L CA 1.350 55.994 54.840 -0.327 0.000 0.749 51 L CB -0.750 41.121 42.059 -0.314 0.000 0.901 51 L HN 0.055 nan 8.230 nan 0.000 0.433 52 V N -0.052 119.696 119.914 -0.278 0.000 2.332 52 V HA -0.359 3.763 4.120 0.004 0.000 0.248 52 V C 2.677 178.689 176.094 -0.138 0.000 1.055 52 V CA 2.250 64.418 62.300 -0.221 0.000 1.038 52 V CB -0.684 30.984 31.823 -0.258 0.000 0.651 52 V HN 0.511 nan 8.190 nan 0.000 0.450 53 K N -0.369 119.953 120.400 -0.130 0.000 2.057 53 K HA -0.095 4.227 4.320 0.004 0.000 0.207 53 K C 1.017 177.565 176.600 -0.086 0.000 1.049 53 K CA 0.708 56.939 56.287 -0.092 0.000 0.931 53 K CB -0.085 32.364 32.500 -0.086 0.000 0.714 53 K HN 0.320 nan 8.250 nan 0.000 0.440 57 E N 0.000 120.180 120.200 -0.033 0.000 2.725 57 E HA 0.000 4.352 4.350 0.004 0.000 0.291 57 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 57 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440