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_C DATA FIRST_RESID 2 DATA SEQUENCE SQFQEVRPVA QALYPTHPST KDALEEARLL FPGGTHHDFX RALXGYHNTL DATA SEQUENCE VKVXEE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.540 174.600 -0.099 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 Q N -0.073 119.586 119.800 -0.235 0.000 2.297 3 Q HA 0.349 4.689 4.340 0.001 0.000 0.204 3 Q C 0.167 175.794 176.000 -0.622 0.000 0.962 3 Q CA 1.417 56.906 55.803 -0.523 0.000 0.879 3 Q CB -0.576 27.630 28.738 -0.888 0.000 0.947 3 Q HN 0.419 nan 8.270 nan 0.000 0.462 4 F N -1.705 118.253 119.950 0.012 0.000 2.556 4 F HA 0.691 5.218 4.527 0.001 0.000 0.327 4 F C 0.575 176.384 175.800 0.016 0.000 1.059 4 F CA -0.666 57.342 58.000 0.014 0.000 0.953 4 F CB 1.939 40.945 39.000 0.009 0.000 1.227 4 F HN 0.273 nan 8.300 nan 0.000 0.478 5 Q N 0.012 119.947 119.800 0.225 0.000 2.458 5 Q HA 0.479 4.819 4.340 0.001 0.000 0.282 5 Q C -0.794 175.274 176.000 0.113 0.000 1.106 5 Q CA -1.217 54.664 55.803 0.129 0.000 0.814 5 Q CB 1.318 30.110 28.738 0.090 0.000 1.425 5 Q HN 0.744 nan 8.270 nan 0.000 0.437 6 E N 0.183 120.425 120.200 0.070 0.000 2.414 6 E HA 0.373 4.724 4.350 0.001 0.000 0.263 6 E C -0.939 175.694 176.600 0.056 0.000 1.000 6 E CA -0.116 56.312 56.400 0.046 0.000 0.914 6 E CB 0.749 30.461 29.700 0.018 0.000 0.948 6 E HN 0.474 nan 8.360 nan 0.000 0.444 7 V N 5.859 125.808 119.914 0.060 0.000 2.398 7 V HA 0.313 4.433 4.120 0.001 0.000 0.286 7 V C 0.475 176.594 176.094 0.042 0.000 1.026 7 V CA -0.656 61.686 62.300 0.071 0.000 0.868 7 V CB 1.307 33.197 31.823 0.112 0.000 0.982 7 V HN 0.714 nan 8.190 nan 0.000 0.443 8 R N 5.308 125.829 120.500 0.035 0.000 2.615 8 R HA 0.265 4.606 4.340 0.001 0.000 0.270 8 R C -2.004 174.307 176.300 0.018 0.000 1.081 8 R CA -1.498 54.612 56.100 0.016 0.000 1.154 8 R CB 0.568 30.877 30.300 0.016 0.000 1.063 8 R HN 0.483 nan 8.270 nan 0.000 0.519 9 P HA 0.017 nan 4.420 nan 0.000 0.232 9 P C -0.603 176.701 177.300 0.007 0.000 1.738 9 P CA 0.247 63.345 63.100 -0.003 0.000 0.948 9 P CB -0.175 31.509 31.700 -0.028 0.000 1.943 10 V N -2.897 117.029 119.914 0.021 0.000 3.102 10 V HA 0.878 4.999 4.120 0.001 0.000 0.312 10 V C -0.178 175.937 176.094 0.034 0.000 1.135 10 V CA -1.787 60.527 62.300 0.022 0.000 1.022 10 V CB 1.517 33.351 31.823 0.020 0.000 1.056 10 V HN 0.170 nan 8.190 nan 0.000 0.436 11 A N 2.030 124.867 122.820 0.030 0.000 2.540 11 A HA 0.484 4.805 4.320 0.001 0.000 0.239 11 A C 0.134 177.749 177.584 0.052 0.000 1.061 11 A CA 0.042 52.101 52.037 0.036 0.000 0.758 11 A CB -0.100 18.914 19.000 0.023 0.000 0.991 11 A HN 0.847 nan 8.150 nan 0.000 0.502 12 Q N 1.691 121.540 119.800 0.081 0.000 2.425 12 Q HA 0.421 4.761 4.340 0.001 0.000 0.254 12 Q C 0.794 176.854 176.000 0.099 0.000 1.032 12 Q CA 0.211 56.091 55.803 0.128 0.000 0.798 12 Q CB 1.274 30.154 28.738 0.237 0.000 1.210 12 Q HN 0.843 nan 8.270 nan 0.000 0.491 13 A N 2.611 125.449 122.820 0.030 0.000 2.125 13 A HA -0.140 4.181 4.320 0.001 0.000 0.219 13 A C 1.611 179.142 177.584 -0.089 0.000 1.156 13 A CA 0.852 52.878 52.037 -0.018 0.000 0.671 13 A CB -0.075 18.912 19.000 -0.022 0.000 0.794 13 A HN 0.544 nan 8.150 nan 0.000 0.459 14 L N -1.845 119.265 121.223 -0.188 0.000 2.376 14 L HA 0.138 4.478 4.340 0.001 0.000 0.219 14 L C -0.150 176.344 176.870 -0.626 0.000 1.133 14 L CA 0.961 55.526 54.840 -0.458 0.000 0.816 14 L CB -0.415 41.235 42.059 -0.682 0.000 0.933 14 L HN 0.382 nan 8.230 nan 0.000 0.449 15 Y N -0.457 119.837 120.300 -0.011 0.000 2.562 15 Y HA 0.595 5.145 4.550 0.001 0.000 0.343 15 Y C -1.793 174.076 175.900 -0.051 0.000 1.025 15 Y CA -3.012 55.076 58.100 -0.019 0.000 1.082 15 Y CB -0.027 38.422 38.460 -0.017 0.000 1.264 15 Y HN -0.091 nan 8.280 nan 0.000 0.478 16 P HA 0.326 nan 4.420 nan 0.000 0.274 16 P C -1.039 176.125 177.300 -0.225 0.000 1.256 16 P CA -0.377 62.675 63.100 -0.081 0.000 0.795 16 P CB 0.923 32.568 31.700 -0.091 0.000 1.038 17 T N 0.663 115.013 114.554 -0.340 0.000 2.886 17 T HA 0.413 4.764 4.350 0.001 0.000 0.292 17 T C -0.498 173.930 174.700 -0.454 0.000 1.012 17 T CA -0.473 61.433 62.100 -0.324 0.000 0.982 17 T CB 0.906 69.704 68.868 -0.116 0.000 1.018 17 T HN 0.384 nan 8.240 nan 0.000 0.451 18 H N 1.780 120.875 119.070 0.041 0.000 2.710 18 H HA 0.373 4.930 4.556 0.000 0.000 0.361 18 H C -1.739 173.611 175.328 0.036 0.000 1.175 18 H CA -2.158 53.913 56.048 0.039 0.000 1.206 18 H CB 1.318 31.106 29.762 0.043 0.000 1.750 18 H HN 0.355 nan 8.280 nan 0.000 0.553 19 P HA 0.013 nan 4.420 nan 0.000 0.236 19 P C -0.217 177.134 177.300 0.085 0.000 1.177 19 P CA 0.507 63.663 63.100 0.094 0.000 0.773 19 P CB 0.633 32.379 31.700 0.076 0.000 0.878 20 S N -3.028 112.734 115.700 0.104 0.000 2.565 20 S HA 0.294 4.764 4.470 0.001 0.000 0.269 20 S C 0.863 175.520 174.600 0.096 0.000 1.153 20 S CA 0.009 58.259 58.200 0.083 0.000 0.835 20 S CB 0.901 64.138 63.200 0.061 0.000 1.122 20 S HN 0.002 nan 8.310 nan 0.000 0.462 21 T N -0.376 114.231 114.554 0.088 0.000 2.833 21 T HA -0.105 4.246 4.350 0.001 0.000 0.269 21 T C 1.578 176.320 174.700 0.070 0.000 1.054 21 T CA 1.445 63.601 62.100 0.093 0.000 1.135 21 T CB -0.594 68.334 68.868 0.101 0.000 0.869 21 T HN 0.760 nan 8.240 nan 0.000 0.466 22 K N 1.275 121.707 120.400 0.054 0.000 2.032 22 K HA -0.189 4.132 4.320 0.001 0.000 0.209 22 K C 1.938 178.555 176.600 0.029 0.000 1.048 22 K CA 1.919 58.232 56.287 0.043 0.000 0.927 22 K CB -0.338 32.182 32.500 0.033 0.000 0.712 22 K HN 0.256 nan 8.250 nan 0.000 0.441 23 D N 0.396 120.809 120.400 0.022 0.000 2.123 23 D HA -0.163 4.478 4.640 0.001 0.000 0.196 23 D C 1.829 178.056 176.300 -0.121 0.000 0.992 23 D CA 1.457 55.438 54.000 -0.031 0.000 0.833 23 D CB -0.174 40.629 40.800 0.006 0.000 0.954 23 D HN 0.424 nan 8.370 nan 0.000 0.455 24 A N 0.719 123.527 122.820 -0.021 0.000 1.930 24 A HA -0.095 4.225 4.320 0.001 0.000 0.217 24 A C 2.424 180.026 177.584 0.029 0.000 1.175 24 A CA 0.742 52.779 52.037 -0.000 0.000 0.627 24 A CB -0.667 18.450 19.000 0.195 0.000 0.815 24 A HN 0.179 nan 8.150 nan 0.000 0.443 25 L N -0.715 120.554 121.223 0.077 0.000 2.056 25 L HA -0.193 4.147 4.340 0.001 0.000 0.207 25 L C 2.611 179.579 176.870 0.163 0.000 1.078 25 L CA 1.540 56.488 54.840 0.179 0.000 0.749 25 L CB -0.589 41.582 42.059 0.187 0.000 0.901 25 L HN 0.468 nan 8.230 nan 0.000 0.433 26 E N -0.198 120.028 120.200 0.043 0.000 2.051 26 E HA -0.218 4.133 4.350 0.001 0.000 0.192 26 E C 2.131 178.717 176.600 -0.023 0.000 0.991 26 E CA 1.041 57.436 56.400 -0.009 0.000 0.799 26 E CB -0.024 29.656 29.700 -0.035 0.000 0.748 26 E HN 0.421 nan 8.360 nan 0.000 0.449 27 E N 0.468 120.618 120.200 -0.083 0.000 2.077 27 E HA -0.177 4.173 4.350 0.001 0.000 0.193 27 E C 2.054 178.689 176.600 0.059 0.000 0.989 27 E CA 1.006 57.352 56.400 -0.090 0.000 0.800 27 E CB -0.189 29.312 29.700 -0.332 0.000 0.746 27 E HN 0.229 nan 8.360 nan 0.000 0.452 28 A N 1.282 124.192 122.820 0.150 0.000 1.930 28 A HA -0.165 4.155 4.320 0.001 0.000 0.217 28 A C 2.199 180.034 177.584 0.418 0.000 1.175 28 A CA 1.602 53.837 52.037 0.330 0.000 0.627 28 A CB -0.313 18.896 19.000 0.348 0.000 0.815 28 A HN 0.026 nan 8.150 nan 0.000 0.443 29 R N -0.055 120.554 120.500 0.182 0.000 2.148 29 R HA 0.112 4.453 4.340 0.001 0.000 0.223 29 R C 1.796 178.065 176.300 -0.052 0.000 1.088 29 R CA 0.989 56.987 56.100 -0.169 0.000 0.985 29 R CB -0.753 29.254 30.300 -0.488 0.000 0.880 29 R HN 0.543 nan 8.270 nan 0.000 0.451 30 L N -0.234 120.982 121.223 -0.011 0.000 2.083 30 L HA -0.178 4.162 4.340 0.001 0.000 0.209 30 L C 2.028 178.881 176.870 -0.029 0.000 1.083 30 L CA 1.251 56.078 54.840 -0.023 0.000 0.752 30 L CB -0.400 41.648 42.059 -0.018 0.000 0.899 30 L HN 0.202 nan 8.230 nan 0.000 0.433 31 L N -1.844 119.392 121.223 0.022 0.000 2.179 31 L HA -0.073 4.267 4.340 0.001 0.000 0.208 31 L C 0.201 176.810 176.870 -0.434 0.000 1.096 31 L CA 0.815 55.586 54.840 -0.114 0.000 0.779 31 L CB 0.072 42.164 42.059 0.055 0.000 0.922 31 L HN 0.081 nan 8.230 nan 0.000 0.443 32 F N -0.110 119.880 119.950 0.068 0.000 2.550 32 F HA 0.297 4.825 4.527 0.001 0.000 0.348 32 F C -1.680 174.124 175.800 0.008 0.000 1.219 32 F CA -1.531 56.519 58.000 0.084 0.000 1.203 32 F CB 0.766 39.879 39.000 0.189 0.000 1.436 32 F HN -0.161 nan 8.300 nan 0.000 0.541 33 P HA 0.078 nan 4.420 nan 0.000 0.235 33 P C 0.891 178.199 177.300 0.012 0.000 1.177 33 P CA 0.475 63.562 63.100 -0.022 0.000 0.785 33 P CB 0.587 32.261 31.700 -0.043 0.000 0.885 34 G N -0.153 108.687 108.800 0.066 0.000 2.599 34 G HA2 0.456 4.416 3.960 0.001 0.000 0.264 34 G HA3 0.456 4.416 3.960 0.001 0.000 0.264 34 G C 0.267 175.231 174.900 0.108 0.000 1.200 34 G CA 0.364 45.510 45.100 0.077 0.000 0.896 34 G HN 0.429 nan 8.290 nan 0.000 0.536 35 G N -1.049 107.806 108.800 0.091 0.000 2.855 35 G HA2 0.220 4.180 3.960 0.001 0.000 0.352 35 G HA3 0.220 4.180 3.960 0.001 0.000 0.352 35 G C 0.301 175.266 174.900 0.109 0.000 1.415 35 G CA 0.275 45.437 45.100 0.104 0.000 0.871 35 G HN 1.926 nan 8.290 nan 0.000 0.543 36 T N -2.994 111.637 114.554 0.128 0.000 2.899 36 T HA 0.423 4.774 4.350 0.001 0.000 0.295 36 T C 1.268 176.090 174.700 0.204 0.000 1.033 36 T CA 0.997 63.190 62.100 0.154 0.000 1.084 36 T CB 1.436 70.402 68.868 0.164 0.000 0.979 36 T HN 1.226 nan 8.240 nan 0.000 0.532 37 H N 0.415 119.550 119.070 0.108 0.000 2.352 37 H HA -0.180 4.376 4.556 0.001 0.000 0.299 37 H C 2.048 177.488 175.328 0.186 0.000 1.097 37 H CA 2.589 58.712 56.048 0.126 0.000 1.311 37 H CB -0.479 29.329 29.762 0.076 0.000 1.377 37 H HN 0.988 nan 8.280 nan 0.000 0.504 38 H N -0.313 118.832 119.070 0.125 0.000 2.319 38 H HA -0.119 4.437 4.556 0.001 0.000 0.299 38 H C 1.660 176.991 175.328 0.005 0.000 1.092 38 H CA 2.194 58.270 56.048 0.046 0.000 1.302 38 H CB -0.130 29.671 29.762 0.065 0.000 1.373 38 H HN 0.415 nan 8.280 nan 0.000 0.497 39 D N -0.119 120.349 120.400 0.114 0.000 2.144 39 D HA -0.094 4.546 4.640 0.001 0.000 0.200 39 D C 0.784 177.063 176.300 -0.035 0.000 0.978 39 D CA 0.469 54.489 54.000 0.033 0.000 0.833 39 D CB -0.550 40.317 40.800 0.110 0.000 0.961 39 D HN 0.253 nan 8.370 nan 0.000 0.470 43 A N 2.362 125.016 122.820 -0.275 0.000 1.855 43 A HA 0.119 4.439 4.320 0.001 0.000 0.215 43 A C 1.059 178.469 177.584 -0.290 0.000 1.191 43 A CA 0.751 52.618 52.037 -0.284 0.000 0.613 43 A CB -0.381 18.406 19.000 -0.354 0.000 0.829 43 A HN 0.130 nan 8.150 nan 0.000 0.442 47 Y N 1.239 121.467 120.300 -0.120 0.000 2.163 47 Y HA 0.018 4.568 4.550 0.001 0.000 0.288 47 Y C 2.564 178.424 175.900 -0.067 0.000 1.136 47 Y CA 2.521 60.551 58.100 -0.117 0.000 1.147 47 Y CB -0.270 38.096 38.460 -0.156 0.000 0.987 47 Y HN 0.429 nan 8.280 nan 0.000 0.509 48 H N -0.022 119.057 119.070 0.015 0.000 2.289 48 H HA -0.215 4.341 4.556 0.000 0.000 0.296 48 H C 2.026 177.296 175.328 -0.097 0.000 1.091 48 H CA 2.502 58.539 56.048 -0.018 0.000 1.274 48 H CB -0.315 29.438 29.762 -0.015 0.000 1.364 48 H HN 0.248 nan 8.280 nan 0.000 0.490 49 N N -0.565 118.161 118.700 0.043 0.000 2.120 49 N HA -0.121 4.619 4.740 0.001 0.000 0.188 49 N C 1.915 177.335 175.510 -0.151 0.000 1.024 49 N CA 1.787 54.824 53.050 -0.023 0.000 0.852 49 N CB -0.677 37.814 38.487 0.007 0.000 1.003 49 N HN 0.452 nan 8.380 nan 0.000 0.424 50 T N 1.473 115.897 114.554 -0.216 0.000 2.708 50 T HA -0.093 4.258 4.350 0.001 0.000 0.266 50 T C 1.943 176.458 174.700 -0.307 0.000 1.037 50 T CA 0.628 62.568 62.100 -0.267 0.000 1.146 50 T CB -0.347 68.312 68.868 -0.349 0.000 0.865 50 T HN 0.083 nan 8.240 nan 0.000 0.435 51 L N 1.344 122.320 121.223 -0.412 0.000 2.056 51 L HA 0.011 4.352 4.340 0.001 0.000 0.207 51 L C 2.445 179.172 176.870 -0.238 0.000 1.078 51 L CA 1.378 56.021 54.840 -0.329 0.000 0.749 51 L CB -0.790 41.082 42.059 -0.313 0.000 0.901 51 L HN 0.058 nan 8.230 nan 0.000 0.433 52 V N 0.006 119.749 119.914 -0.286 0.000 2.282 52 V HA -0.360 3.760 4.120 0.001 0.000 0.249 52 V C 2.692 178.700 176.094 -0.143 0.000 1.057 52 V CA 2.290 64.453 62.300 -0.228 0.000 1.032 52 V CB -0.697 30.966 31.823 -0.267 0.000 0.645 52 V HN 0.523 nan 8.190 nan 0.000 0.447 53 K N -0.422 119.896 120.400 -0.136 0.000 2.097 53 K HA -0.078 4.242 4.320 0.001 0.000 0.205 53 K C 1.015 177.562 176.600 -0.088 0.000 1.050 53 K CA 0.641 56.871 56.287 -0.096 0.000 0.938 53 K CB -0.006 32.441 32.500 -0.088 0.000 0.718 53 K HN 0.324 nan 8.250 nan 0.000 0.442 57 E N 0.000 120.177 120.200 -0.038 0.000 0.000 57 E HA 0.000 4.350 4.350 0.001 0.000 0.000 57 E CA 0.000 56.380 56.400 -0.033 0.000 0.000 57 E CB 0.000 29.677 29.700 -0.038 0.000 0.000 57 E HN 0.000 nan 8.360 nan 0.000 0.000