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 2a06_1_J DATA FIRST_RESID 33 DATA SEQUENCE RAFDQGADAI YEHINEGKLW KHIKHKYENK 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.343 176.300 0.072 0.000 0.893 33 R CA 0.000 nan 56.100 nan 0.000 0.921 33 R CB 0.000 nan 30.300 nan 0.000 0.687 34 A N -0.292 122.579 122.820 0.086 0.000 1.929 34 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 34 A C 1.972 179.623 177.584 0.111 0.000 1.176 34 A CA 2.193 54.279 52.037 0.081 0.000 0.628 34 A CB -0.556 18.491 19.000 0.078 0.000 0.816 34 A HN 1.366 nan 8.150 nan 0.000 0.444 35 F N 1.193 121.149 119.950 0.009 0.000 2.113 35 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 35 F C 1.852 177.659 175.800 0.012 0.000 1.103 35 F CA 1.998 60.004 58.000 0.010 0.000 1.248 35 F CB -0.220 38.784 39.000 0.007 0.000 0.999 35 F HN 0.218 nan 8.300 nan 0.000 0.475 36 D N 0.022 120.431 120.400 0.016 0.000 2.117 36 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 36 D C 2.213 178.445 176.300 -0.113 0.000 0.987 36 D CA 1.511 55.456 54.000 -0.093 0.000 0.829 36 D CB -0.348 40.473 40.800 0.035 0.000 0.961 36 D HN 0.516 nan 8.370 nan 0.000 0.460 37 Q N -0.027 119.744 119.800 -0.048 0.000 2.079 37 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 37 Q C 2.324 178.292 176.000 -0.054 0.000 0.974 37 Q CA 1.230 57.014 55.803 -0.031 0.000 0.840 37 Q CB -0.240 28.497 28.738 -0.001 0.000 0.898 37 Q HN 0.235 nan 8.270 nan 0.000 0.430 38 G N 1.045 109.798 108.800 -0.080 0.000 2.421 38 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 38 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 38 G C 1.541 176.365 174.900 -0.127 0.000 1.171 38 G CA 0.905 45.956 45.100 -0.082 0.000 0.775 38 G HN 0.407 nan 8.290 nan 0.000 0.543 39 A N 1.126 123.782 122.820 -0.273 0.000 1.877 39 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 39 A C 2.107 179.633 177.584 -0.097 0.000 1.186 39 A CA 2.086 53.956 52.037 -0.278 0.000 0.620 39 A CB -0.475 18.183 19.000 -0.570 0.000 0.822 39 A HN 0.273 nan 8.150 nan 0.000 0.443 40 D N 0.188 120.539 120.400 -0.082 0.000 2.123 40 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 40 D C 2.253 178.611 176.300 0.097 0.000 0.992 40 D CA 1.571 55.585 54.000 0.024 0.000 0.833 40 D CB -0.497 40.307 40.800 0.006 0.000 0.954 40 D HN 0.422 nan 8.370 nan 0.000 0.455 41 A N 0.973 123.824 122.820 0.050 0.000 1.883 41 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 41 A C 2.421 180.068 177.584 0.106 0.000 1.186 41 A CA 1.102 53.180 52.037 0.070 0.000 0.624 41 A CB -0.790 18.223 19.000 0.022 0.000 0.822 41 A HN 0.213 nan 8.150 nan 0.000 0.444 42 I N -2.222 118.397 120.570 0.081 0.000 2.163 42 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 42 I C 2.497 178.714 176.117 0.166 0.000 1.085 42 I CA 1.907 63.274 61.300 0.111 0.000 1.347 42 I CB -0.490 37.551 38.000 0.068 0.000 1.044 42 I HN 0.517 nan 8.210 nan 0.000 0.408 43 Y N 1.924 122.244 120.300 0.034 0.000 2.145 43 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 43 Y C 2.477 178.417 175.900 0.067 0.000 1.145 43 Y CA 1.817 59.938 58.100 0.034 0.000 1.148 43 Y CB -0.272 38.190 38.460 0.005 0.000 0.981 43 Y HN 0.168 nan 8.280 nan 0.000 0.507 44 E N -1.663 118.626 120.200 0.149 0.000 2.153 44 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 44 E C 1.895 178.586 176.600 0.153 0.000 0.988 44 E CA 1.238 57.719 56.400 0.136 0.000 0.811 44 E CB -0.269 29.561 29.700 0.217 0.000 0.746 44 E HN 0.606 nan 8.360 nan 0.000 0.466 45 H N 0.640 119.730 119.070 0.034 0.000 2.363 45 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 45 H C 1.871 177.178 175.328 -0.035 0.000 1.074 45 H CA 1.315 57.362 56.048 -0.001 0.000 1.354 45 H CB -0.060 29.700 29.762 -0.004 0.000 1.397 45 H HN 0.050 nan 8.280 nan 0.000 0.516 46 I N 0.374 120.867 120.570 -0.127 0.000 2.361 46 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 46 I C 0.682 176.656 176.117 -0.237 0.000 1.133 46 I CA 1.156 62.336 61.300 -0.201 0.000 1.413 46 I CB -0.104 37.821 38.000 -0.125 0.000 1.073 46 I HN 0.349 nan 8.210 nan 0.000 0.424 47 N N 0.973 119.529 118.700 -0.239 0.000 2.389 47 N HA 0.050 4.790 4.740 -0.000 0.000 0.260 47 N C -0.080 175.430 175.510 -0.000 0.000 1.191 47 N CA -0.075 52.867 53.050 -0.180 0.000 0.885 47 N CB 0.181 38.464 38.487 -0.340 0.000 1.162 47 N HN 0.138 nan 8.380 nan 0.000 0.512 48 E N 0.533 120.697 120.200 -0.059 0.000 2.652 48 E HA 0.110 4.460 4.350 -0.000 0.000 0.255 48 E C 1.276 177.849 176.600 -0.045 0.000 0.952 48 E CA 1.067 57.402 56.400 -0.108 0.000 0.947 48 E CB -0.207 29.355 29.700 -0.229 0.000 0.912 48 E HN 0.530 nan 8.360 nan 0.000 0.489 49 G N 4.608 113.406 108.800 -0.002 0.000 2.179 49 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 49 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 49 G C 0.957 175.970 174.900 0.188 0.000 0.977 49 G CA 0.702 45.855 45.100 0.087 0.000 0.641 49 G HN 0.561 nan 8.290 nan 0.000 0.533 50 K N -0.502 120.031 120.400 0.221 0.000 2.308 50 K HA 0.355 4.675 4.320 -0.000 0.000 0.197 50 K C 1.288 177.952 176.600 0.107 0.000 1.049 50 K CA -0.006 56.351 56.287 0.118 0.000 0.991 50 K CB 0.281 32.810 32.500 0.048 0.000 0.836 50 K HN 0.392 nan 8.250 nan 0.000 0.500 51 L N 0.789 122.038 121.223 0.042 0.000 2.453 51 L HA 0.042 4.382 4.340 -0.000 0.000 0.261 51 L C 1.497 178.405 176.870 0.063 0.000 1.179 51 L CA -0.461 54.356 54.840 -0.039 0.000 0.813 51 L CB 0.404 42.286 42.059 -0.295 0.000 1.110 51 L HN 0.297 nan 8.230 nan 0.000 0.466 52 W N 2.690 123.964 121.300 -0.043 0.000 2.338 52 W HA -0.240 4.420 4.660 -0.000 0.000 0.304 52 W C 2.075 178.610 176.519 0.027 0.000 1.212 52 W CA 1.844 59.196 57.345 0.011 0.000 1.264 52 W CB 0.164 29.627 29.460 0.005 0.000 1.142 52 W HN 0.771 nan 8.180 nan 0.000 0.512 53 K N -0.271 120.101 120.400 -0.048 0.000 2.211 53 K HA -0.249 4.071 4.320 -0.000 0.000 0.204 53 K C 1.510 178.079 176.600 -0.052 0.000 1.047 53 K CA 2.143 58.358 56.287 -0.120 0.000 0.935 53 K CB -1.133 31.335 32.500 -0.053 0.000 0.728 53 K HN 0.356 nan 8.250 nan 0.000 0.452 54 H N 0.508 119.555 119.070 -0.038 0.000 2.482 54 H HA 0.111 4.667 4.556 -0.000 0.000 0.286 54 H C 1.958 177.289 175.328 0.006 0.000 1.017 54 H CA 1.079 57.125 56.048 -0.003 0.000 1.322 54 H CB 0.134 29.905 29.762 0.014 0.000 1.426 54 H HN 0.410 nan 8.280 nan 0.000 0.546 55 I N -1.754 118.798 120.570 -0.031 0.000 4.139 55 I HA 0.151 4.321 4.170 -0.000 0.000 0.335 55 I C 1.886 177.666 176.117 -0.561 0.000 1.327 55 I CA 0.002 61.174 61.300 -0.213 0.000 1.112 55 I CB 0.225 38.214 38.000 -0.019 0.000 1.058 55 I HN -0.088 nan 8.210 nan 0.000 0.396 56 K N 2.439 122.409 120.400 -0.716 0.000 2.089 56 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 56 K C 2.341 178.659 176.600 -0.471 0.000 1.048 56 K CA 2.469 58.189 56.287 -0.945 0.000 0.926 56 K CB -0.475 31.489 32.500 -0.893 0.000 0.714 56 K HN 0.704 nan 8.250 nan 0.000 0.448 57 H N 0.087 118.975 119.070 -0.303 0.000 2.422 57 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 57 H C 1.264 176.432 175.328 -0.267 0.000 1.098 57 H CA 1.480 57.401 56.048 -0.212 0.000 1.315 57 H CB -0.280 29.386 29.762 -0.161 0.000 1.382 57 H HN 0.240 nan 8.280 nan 0.000 0.523 58 K N 0.217 119.970 120.400 -1.077 0.000 2.280 58 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 58 K C 0.868 176.942 176.600 -0.877 0.000 1.047 58 K CA 1.554 57.235 56.287 -1.010 0.000 0.942 58 K CB -0.004 31.666 32.500 -1.384 0.000 0.739 58 K HN 0.426 nan 8.250 nan 0.000 0.457 59 Y N 0.184 120.379 120.300 -0.174 0.000 2.426 59 Y HA 0.222 4.772 4.550 -0.000 0.000 0.249 59 Y C 0.679 176.580 175.900 0.003 0.000 1.103 59 Y CA -0.538 57.538 58.100 -0.039 0.000 1.256 59 Y CB 0.383 38.875 38.460 0.054 0.000 1.208 59 Y HN -0.043 nan 8.280 nan 0.000 0.519 60 E N 0.777 121.021 120.200 0.072 0.000 3.466 60 E HA 0.559 4.909 4.350 -0.000 0.000 0.265 60 E C 0.280 176.905 176.600 0.042 0.000 1.291 60 E CA 0.182 56.630 56.400 0.079 0.000 1.226 60 E CB 0.192 29.931 29.700 0.064 0.000 1.404 60 E HN 0.191 nan 8.360 nan 0.000 0.697 61 N N 0.853 119.579 118.700 0.042 0.000 5.332 61 N HA -0.051 4.689 4.740 -0.000 0.000 0.268 61 N C -0.658 174.872 175.510 0.033 0.000 0.748 61 N CA 0.119 53.187 53.050 0.029 0.000 1.826 61 N CB -1.031 nan 38.487 nan 0.000 1.813 61 N HN 0.180 nan 8.380 nan 0.000 0.786 62 K N 0.000 120.421 120.400 0.036 0.000 2.780 62 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 62 K CA 0.000 56.307 56.287 0.034 0.000 0.838 62 K CB 0.000 32.523 32.500 0.039 0.000 1.064 62 K HN 0.000 nan 8.250 nan 0.000 0.543