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 2k8f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEPQSDPSV EPPLSQETFS DLWKLLPENN VLSPLPSQA 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 E N 1.748 121.948 120.200 0.001 0.000 2.150 2 E HA -0.150 4.201 4.350 0.001 0.000 0.193 2 E C 0.554 177.154 176.600 0.001 0.000 0.985 2 E CA 1.557 57.958 56.400 0.001 0.000 0.814 2 E CB 0.651 30.351 29.700 0.001 0.000 0.752 2 E HN 0.146 8.507 8.360 0.001 0.000 0.466 3 E N -5.144 115.057 120.200 0.001 0.000 1.407 3 E HA -0.068 4.283 4.350 0.002 0.000 0.225 3 E C -1.813 174.788 176.600 0.002 0.000 1.060 3 E CA 0.107 56.508 56.400 0.002 0.000 1.268 3 E CB -0.746 28.955 29.700 0.002 0.000 4.512 3 E HN -0.278 8.064 8.360 0.001 0.019 0.751 4 P HA -0.123 4.299 4.420 0.003 0.000 0.218 4 P C -1.167 176.135 177.300 0.003 0.000 1.148 4 P CA 1.056 64.157 63.100 0.003 0.000 0.822 4 P CB 0.321 32.023 31.700 0.003 0.000 0.784 5 Q N -4.570 115.231 119.800 0.003 0.000 3.202 5 Q HA -0.116 4.226 4.340 0.002 0.000 0.027 5 Q C -1.556 174.446 176.000 0.003 0.000 1.699 5 Q CA -0.243 55.561 55.803 0.003 0.000 0.247 5 Q CB -0.324 28.415 28.738 0.003 0.000 1.079 5 Q HN -0.404 7.842 8.270 0.002 0.025 0.322 6 S N -0.191 115.511 115.700 0.002 0.000 4.241 6 S HA -0.289 4.182 4.470 0.002 0.000 0.509 6 S C -0.501 174.101 174.600 0.003 0.000 1.061 6 S CA 1.609 59.811 58.200 0.003 0.000 1.008 6 S CB 0.430 63.631 63.200 0.003 0.000 0.746 6 S HN 0.045 8.356 8.310 0.002 0.000 0.487 7 D N 4.327 124.729 120.400 0.003 0.000 2.324 7 D HA 0.264 4.907 4.640 0.005 0.000 0.212 7 D C -1.027 175.275 176.300 0.004 0.000 0.984 7 D CA 1.112 55.114 54.000 0.004 0.000 0.885 7 D CB -0.523 40.279 40.800 0.003 0.000 0.996 7 D HN 0.414 8.785 8.370 0.002 0.000 0.505 8 P HA -0.091 4.330 4.420 0.002 0.000 0.217 8 P C -0.585 176.717 177.300 0.004 0.000 1.148 8 P CA 1.427 64.528 63.100 0.002 0.000 0.828 8 P CB 0.149 31.849 31.700 0.001 0.000 0.783 9 S N -5.677 110.026 115.700 0.004 0.000 2.497 9 S HA -0.030 4.443 4.470 0.006 0.000 0.218 9 S C -0.352 174.252 174.600 0.007 0.000 1.023 9 S CA 0.836 59.039 58.200 0.005 0.000 0.913 9 S CB 0.949 64.152 63.200 0.005 0.000 0.800 9 S HN -0.358 7.931 8.310 0.004 0.024 0.505 10 V N 3.849 123.767 119.914 0.007 0.000 2.218 10 V HA 0.048 4.173 4.120 0.009 0.000 0.261 10 V C -1.784 174.316 176.094 0.010 0.000 1.142 10 V CA -0.946 61.359 62.300 0.008 0.000 0.965 10 V CB -1.907 29.920 31.823 0.007 0.000 1.190 10 V HN -0.679 7.418 8.190 0.006 0.097 0.478 11 E N 7.160 127.367 120.200 0.012 0.000 2.063 11 E HA 0.301 4.658 4.350 0.013 0.000 0.265 11 E C -2.200 174.411 176.600 0.019 0.000 0.919 11 E CA -3.117 53.292 56.400 0.015 0.000 0.756 11 E CB 0.009 29.718 29.700 0.016 0.000 1.120 11 E HN -0.453 7.914 8.360 0.013 0.000 0.414 12 P HA -0.079 4.352 4.420 0.017 0.000 0.247 12 P C -2.142 175.173 177.300 0.026 0.000 1.141 12 P CA -0.867 62.244 63.100 0.019 0.000 0.858 12 P CB -0.434 31.276 31.700 0.017 0.000 0.804 13 P HA -0.034 4.414 4.420 0.046 0.000 0.263 13 P C -0.316 177.007 177.300 0.038 0.000 1.195 13 P CA 0.115 63.238 63.100 0.038 0.000 0.762 13 P CB 0.639 32.361 31.700 0.037 0.000 0.799 14 L N 5.523 126.776 121.223 0.050 0.000 2.728 14 L HA 0.103 4.464 4.340 0.034 0.000 0.238 14 L C 0.154 177.052 176.870 0.046 0.000 1.143 14 L CA 0.116 54.984 54.840 0.046 0.000 0.937 14 L CB -0.138 41.955 42.059 0.056 0.000 1.225 14 L HN 0.327 8.594 8.230 0.062 0.000 0.507 15 S N -3.554 112.178 115.700 0.054 0.000 1.860 15 S HA -0.374 4.124 4.470 0.046 0.000 0.241 15 S C 0.117 174.762 174.600 0.075 0.000 1.007 15 S CA 1.371 59.595 58.200 0.039 0.000 1.412 15 S CB -1.771 61.422 63.200 -0.012 0.000 1.757 15 S HN 0.110 8.387 8.310 0.062 0.070 0.547 16 Q N 0.876 120.750 119.800 0.124 0.000 2.206 16 Q HA 0.225 4.770 4.340 0.343 0.000 0.265 16 Q C 0.196 176.377 176.000 0.302 0.000 0.866 16 Q CA -0.916 55.042 55.803 0.258 0.000 1.073 16 Q CB 0.163 29.044 28.738 0.238 0.000 1.165 16 Q HN 0.107 8.315 8.270 0.103 0.124 0.465 17 E N 1.062 121.394 120.200 0.221 0.000 2.048 17 E HA -0.468 3.951 4.350 0.115 0.000 0.202 17 E C 1.672 178.360 176.600 0.147 0.000 1.021 17 E CA 4.162 60.652 56.400 0.149 0.000 0.825 17 E CB -0.071 29.694 29.700 0.109 0.000 0.756 17 E HN 0.224 8.621 8.360 0.198 0.082 0.454 18 T N -0.474 114.175 114.554 0.157 0.000 2.770 18 T HA -0.181 4.183 4.350 0.023 0.000 0.258 18 T C 1.691 176.440 174.700 0.081 0.000 1.039 18 T CA 3.045 65.170 62.100 0.043 0.000 1.143 18 T CB -0.209 68.606 68.868 -0.089 0.000 0.866 18 T HN 0.042 8.406 8.240 0.207 0.000 0.428 19 F N 0.595 120.641 119.950 0.161 0.000 2.063 19 F HA -0.463 4.225 4.527 0.269 0.000 0.297 19 F C 1.550 177.623 175.800 0.455 0.000 1.099 19 F CA 3.524 61.708 58.000 0.306 0.000 1.220 19 F CB -0.598 38.568 39.000 0.276 0.000 0.972 19 F HN -0.311 8.204 8.300 0.357 0.000 0.487 20 S N -0.953 115.065 115.700 0.531 0.000 2.412 20 S HA -0.575 3.863 4.470 -0.054 0.000 0.246 20 S C 2.198 176.648 174.600 -0.250 0.000 1.073 20 S CA 3.619 61.864 58.200 0.075 0.000 1.186 20 S CB -0.213 63.022 63.200 0.058 0.000 1.084 20 S HN 0.045 8.565 8.310 0.534 0.111 0.434 21 D N 1.235 121.585 120.400 -0.083 0.000 2.097 21 D HA -0.202 4.328 4.640 -0.184 0.000 0.195 21 D C 2.655 178.901 176.300 -0.092 0.000 0.989 21 D CA 2.741 56.669 54.000 -0.120 0.000 0.827 21 D CB -0.337 40.427 40.800 -0.060 0.000 0.966 21 D HN -0.588 7.785 8.370 0.004 0.000 0.456 22 L N -1.791 119.447 121.223 0.026 0.000 1.965 22 L HA -0.449 3.906 4.340 0.024 0.000 0.226 22 L C 1.350 178.305 176.870 0.142 0.000 1.083 22 L CA 2.873 57.765 54.840 0.087 0.000 0.790 22 L CB -0.522 41.616 42.059 0.132 0.000 0.898 22 L HN -0.496 7.703 8.230 0.048 0.060 0.439 23 W N -4.747 116.574 121.300 0.035 0.000 2.863 23 W HA -0.106 4.569 4.660 0.024 0.000 0.258 23 W C 1.470 178.007 176.519 0.030 0.000 1.298 23 W CA 0.583 57.950 57.345 0.037 0.000 1.451 23 W CB 0.360 29.855 29.460 0.057 0.000 1.107 23 W HN -0.794 7.831 8.180 0.743 0.000 0.641 24 K N -1.171 118.631 120.400 -0.997 0.000 2.356 24 K HA -0.018 3.832 4.320 -0.783 0.000 0.195 24 K C 0.588 176.962 176.600 -0.376 0.000 1.037 24 K CA 1.617 57.392 56.287 -0.853 0.000 1.014 24 K CB 0.663 32.567 32.500 -0.994 0.000 0.815 24 K HN -0.554 7.140 8.250 -0.927 0.000 0.507 25 L N -0.734 120.335 121.223 -0.257 0.000 2.848 25 L HA 0.105 4.362 4.340 -0.139 0.000 0.240 25 L C -0.856 175.962 176.870 -0.086 0.000 1.232 25 L CA -0.667 54.087 54.840 -0.143 0.000 1.031 25 L CB -0.101 41.890 42.059 -0.113 0.000 1.338 25 L HN -0.573 7.501 8.230 -0.260 0.000 0.509 26 L N -1.799 119.378 121.223 -0.077 0.000 2.530 26 L HA 0.268 4.598 4.340 -0.016 0.000 0.273 26 L C -0.665 176.190 176.870 -0.024 0.000 1.141 26 L CA -1.519 53.305 54.840 -0.026 0.000 0.905 26 L CB -0.515 41.550 42.059 0.010 0.000 1.202 26 L HN -0.745 7.323 8.230 -0.115 0.093 0.473 27 P HA -0.176 4.231 4.420 -0.022 0.000 0.218 27 P C -1.012 176.282 177.300 -0.010 0.000 1.146 27 P CA 1.335 64.426 63.100 -0.016 0.000 0.820 27 P CB 0.268 31.961 31.700 -0.011 0.000 0.778 28 E N -5.148 115.051 120.200 -0.002 0.000 2.584 28 E HA -0.100 4.251 4.350 0.002 0.000 0.295 28 E C -1.998 174.610 176.600 0.014 0.000 1.109 28 E CA -0.572 55.830 56.400 0.004 0.000 0.900 28 E CB 1.056 30.758 29.700 0.003 0.000 1.195 28 E HN -0.634 7.681 8.360 0.000 0.045 0.433 29 N N 3.484 122.196 118.700 0.019 0.000 2.391 29 N HA -0.382 4.381 4.740 0.039 0.000 0.316 29 N C -0.986 174.541 175.510 0.028 0.000 1.189 29 N CA 0.765 53.833 53.050 0.029 0.000 0.861 29 N CB -0.440 38.062 38.487 0.025 0.000 1.098 29 N HN 0.183 8.573 8.380 0.017 0.000 0.558 30 N N 0.812 119.535 118.700 0.037 0.000 1.946 30 N HA -0.392 4.367 4.740 0.031 0.000 0.299 30 N C -0.727 174.799 175.510 0.026 0.000 1.227 30 N CA 1.972 55.043 53.050 0.035 0.000 0.812 30 N CB 0.707 39.223 38.487 0.049 0.000 1.038 30 N HN 0.027 8.435 8.380 0.047 0.000 0.485 31 V N 1.556 121.483 119.914 0.021 0.000 2.398 31 V HA 0.047 4.176 4.120 0.016 0.000 0.286 31 V C 0.313 176.417 176.094 0.016 0.000 1.026 31 V CA -0.063 62.247 62.300 0.016 0.000 0.868 31 V CB 1.004 32.835 31.823 0.012 0.000 0.982 31 V HN 0.267 8.469 8.190 0.021 0.000 0.443 32 L N 6.155 127.387 121.223 0.015 0.000 2.585 32 L HA 0.285 4.634 4.340 0.014 0.000 0.226 32 L C -0.005 176.871 176.870 0.010 0.000 1.113 32 L CA -0.406 54.442 54.840 0.013 0.000 0.876 32 L CB 0.364 42.431 42.059 0.013 0.000 1.072 32 L HN 0.184 8.423 8.230 0.014 0.000 0.468 33 S N 1.245 116.951 115.700 0.009 0.000 3.602 33 S HA -0.159 4.315 4.470 0.007 0.000 0.408 33 S C -1.412 173.192 174.600 0.007 0.000 0.779 33 S CA -0.360 57.845 58.200 0.007 0.000 1.992 33 S CB 0.047 63.250 63.200 0.006 0.000 1.120 33 S HN -0.566 7.697 8.310 0.010 0.053 0.624 34 P HA -0.051 4.373 4.420 0.006 0.000 0.267 34 P C -1.516 175.786 177.300 0.004 0.000 1.200 34 P CA 0.160 63.263 63.100 0.006 0.000 0.772 34 P CB 0.785 32.488 31.700 0.005 0.000 0.855 35 L N 3.071 124.296 121.223 0.004 0.000 2.334 35 L HA 0.402 4.744 4.340 0.003 0.000 0.275 35 L C -0.778 176.094 176.870 0.003 0.000 1.036 35 L CA -2.665 52.177 54.840 0.003 0.000 0.807 35 L CB -0.177 41.884 42.059 0.003 0.000 1.231 35 L HN -0.020 8.213 8.230 0.004 0.000 0.438 36 P HA 0.074 4.495 4.420 0.002 0.000 0.271 36 P C -0.846 176.455 177.300 0.002 0.000 1.216 36 P CA -0.360 62.741 63.100 0.002 0.000 0.776 36 P CB 0.317 32.018 31.700 0.002 0.000 0.881 37 S N 2.626 118.327 115.700 0.002 0.000 3.502 37 S HA -0.331 4.140 4.470 0.002 0.000 0.324 37 S C 0.322 174.923 174.600 0.002 0.000 0.612 37 S CA 1.543 59.744 58.200 0.002 0.000 1.910 37 S CB -0.361 62.840 63.200 0.002 0.000 1.166 37 S HN 0.208 8.519 8.310 0.002 0.000 0.543 38 Q N 3.279 123.080 119.800 0.002 0.000 2.373 38 Q HA -0.072 4.269 4.340 0.001 0.000 0.210 38 Q C -1.339 174.662 176.000 0.001 0.000 0.913 38 Q CA 0.938 56.742 55.803 0.001 0.000 0.911 38 Q CB 0.563 29.301 28.738 0.001 0.000 1.040 38 Q HN 0.307 8.578 8.270 0.002 0.000 0.521 39 A N 0.000 122.821 122.820 0.001 0.000 2.254 39 A HA 0.000 4.321 4.320 0.001 0.000 0.244 39 A CA 0.000 52.038 52.037 0.001 0.000 0.836 39 A CB 0.000 19.001 19.000 0.001 0.000 0.831 39 A HN 0.000 8.151 8.150 0.002 0.000 0.486