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 2a45_1_J DATA FIRST_RESID 26 DATA SEQUENCE SACKDSDWPF CSDEDWNYKC PSGCRMKGLI DEVNQDFTNR INKLKNSL 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.586 174.600 -0.024 0.000 1.055 26 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 26 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 27 A N -0.565 122.238 122.820 -0.029 0.000 2.522 27 A HA 0.826 5.141 4.320 -0.008 0.000 0.294 27 A C -0.405 177.153 177.584 -0.044 0.000 1.001 27 A CA -0.175 51.838 52.037 -0.039 0.000 0.642 27 A CB 0.477 19.448 19.000 -0.049 0.000 1.326 27 A HN 1.227 nan 8.150 nan 0.000 0.435 28 C N -0.695 118.575 119.300 -0.051 0.000 3.319 28 C HA 0.506 4.961 4.460 -0.008 0.000 0.117 28 C C 0.894 175.847 174.990 -0.061 0.000 2.658 28 C CA 0.569 59.557 59.018 -0.050 0.000 0.889 28 C CB -0.160 27.561 27.740 -0.033 0.000 1.525 28 C HN 1.296 nan 8.230 nan 0.000 0.649 29 K N 2.297 122.668 120.400 -0.049 0.000 4.298 29 K HA -0.177 4.138 4.320 -0.008 0.000 0.268 29 K C -0.341 176.221 176.600 -0.062 0.000 0.717 29 K CA 1.072 57.331 56.287 -0.046 0.000 0.521 29 K CB -2.146 30.329 32.500 -0.041 0.000 2.075 29 K HN 0.637 nan 8.250 nan 0.000 0.409 30 D N 0.322 120.687 120.400 -0.060 0.000 2.706 30 D HA -0.288 4.347 4.640 -0.008 0.000 0.230 30 D C 0.468 176.681 176.300 -0.145 0.000 1.184 30 D CA 0.946 54.906 54.000 -0.066 0.000 0.628 30 D CB -1.026 39.766 40.800 -0.013 0.000 1.019 30 D HN 0.608 nan 8.370 nan 0.000 0.415 31 S N 0.141 115.717 115.700 -0.207 0.000 4.106 31 S HA -0.312 4.153 4.470 -0.008 0.000 0.541 31 S C 0.601 174.991 174.600 -0.350 0.000 1.846 31 S CA 1.540 59.532 58.200 -0.346 0.000 4.137 31 S CB -0.399 62.446 63.200 -0.591 0.000 0.892 31 S HN 0.736 nan 8.310 nan 0.000 0.535 32 D N -0.148 119.888 120.400 -0.608 0.000 3.078 32 D HA 0.279 4.914 4.640 -0.008 0.000 0.363 32 D C -1.061 175.253 176.300 0.024 0.000 1.391 32 D CA -0.158 53.652 54.000 -0.317 0.000 0.754 32 D CB -0.579 40.060 40.800 -0.268 0.000 1.238 32 D HN 0.598 nan 8.370 nan 0.000 0.500 33 W N 1.925 123.251 121.300 0.043 0.000 2.516 33 W HA 0.456 5.110 4.660 -0.011 0.000 0.343 33 W C -1.439 175.128 176.519 0.080 0.000 1.094 33 W CA -1.527 55.849 57.345 0.051 0.000 1.250 33 W CB 0.947 30.433 29.460 0.043 0.000 1.308 33 W HN -0.088 nan 8.180 nan 0.000 0.588 34 P HA 0.307 nan 4.420 nan 0.000 0.282 34 P C -1.299 176.177 177.300 0.293 0.000 1.287 34 P CA -0.324 62.927 63.100 0.252 0.000 0.792 34 P CB 0.889 32.679 31.700 0.150 0.000 1.163 35 F N -0.075 119.919 119.950 0.073 0.000 2.389 35 F HA 0.178 4.701 4.527 -0.007 0.000 0.337 35 F C 0.506 176.335 175.800 0.049 0.000 1.112 35 F CA -0.449 57.590 58.000 0.064 0.000 1.192 35 F CB 0.402 39.433 39.000 0.051 0.000 1.185 35 F HN 0.288 nan 8.300 nan 0.000 0.552 36 C N 2.576 121.876 119.300 -0.000 0.000 2.466 36 C HA 0.507 4.962 4.460 -0.008 0.000 0.379 36 C C 0.531 175.561 174.990 0.068 0.000 1.251 36 C CA -0.859 58.175 59.018 0.026 0.000 2.263 36 C CB 0.684 28.428 27.740 0.006 0.000 2.511 36 C HN 0.769 nan 8.230 nan 0.000 0.573 37 S N 0.422 116.166 115.700 0.073 0.000 2.617 37 S HA 0.144 4.609 4.470 -0.008 0.000 0.283 37 S C 1.060 175.708 174.600 0.081 0.000 1.189 37 S CA -0.430 57.816 58.200 0.077 0.000 1.036 37 S CB 0.535 63.766 63.200 0.052 0.000 1.014 37 S HN 0.803 nan 8.310 nan 0.000 0.522 38 D N 2.154 122.597 120.400 0.072 0.000 2.190 38 D HA -0.143 4.492 4.640 -0.008 0.000 0.200 38 D C 1.452 177.829 176.300 0.128 0.000 0.992 38 D CA 1.371 55.420 54.000 0.082 0.000 0.854 38 D CB 0.107 40.930 40.800 0.038 0.000 0.936 38 D HN 0.704 nan 8.370 nan 0.000 0.462 39 E N 0.579 120.826 120.200 0.078 0.000 2.171 39 E HA -0.192 4.153 4.350 -0.008 0.000 0.197 39 E C 1.578 178.231 176.600 0.088 0.000 0.997 39 E CA 0.823 57.254 56.400 0.050 0.000 0.810 39 E CB 0.028 29.705 29.700 -0.039 0.000 0.738 39 E HN 0.275 nan 8.360 nan 0.000 0.467 40 D N 0.234 120.698 120.400 0.106 0.000 2.087 40 D HA -0.172 4.463 4.640 -0.008 0.000 0.192 40 D C 0.496 176.996 176.300 0.333 0.000 0.993 40 D CA 0.448 54.538 54.000 0.149 0.000 0.828 40 D CB -0.455 40.406 40.800 0.101 0.000 0.968 40 D HN 0.212 nan 8.370 nan 0.000 0.448 41 W N 1.923 123.292 121.300 0.114 0.000 2.571 41 W HA -0.207 4.449 4.660 -0.005 0.000 0.334 41 W C 0.334 176.933 176.519 0.133 0.000 1.141 41 W CA 0.783 58.183 57.345 0.092 0.000 1.299 41 W CB 0.123 29.610 29.460 0.045 0.000 1.154 41 W HN 0.267 nan 8.180 nan 0.000 0.563 42 N N 3.950 122.374 118.700 -0.459 0.000 2.815 42 N HA -0.283 4.451 4.740 -0.008 0.000 0.249 42 N C -0.654 174.481 175.510 -0.625 0.000 1.114 42 N CA 1.771 54.529 53.050 -0.487 0.000 0.717 42 N CB -1.750 36.583 38.487 -0.256 0.000 1.074 42 N HN 0.672 nan 8.380 nan 0.000 0.555 43 Y N -1.738 118.456 120.300 -0.177 0.000 2.633 43 Y HA 0.220 4.766 4.550 -0.007 0.000 0.298 43 Y C 0.173 175.991 175.900 -0.137 0.000 0.951 43 Y CA -0.080 57.951 58.100 -0.115 0.000 1.079 43 Y CB 0.633 39.057 38.460 -0.060 0.000 1.430 43 Y HN -0.202 nan 8.280 nan 0.000 0.590 44 K N 1.039 121.408 120.400 -0.052 0.000 2.740 44 K HA 0.502 4.816 4.320 -0.008 0.000 0.246 44 K C -1.323 175.141 176.600 -0.226 0.000 1.021 44 K CA -0.063 56.165 56.287 -0.098 0.000 1.021 44 K CB 1.096 33.572 32.500 -0.040 0.000 1.233 44 K HN 0.045 nan 8.250 nan 0.000 0.497 45 C N 1.272 120.402 119.300 -0.282 0.000 2.423 45 C HA 0.567 5.022 4.460 -0.008 0.000 0.378 45 C C -1.425 173.430 174.990 -0.224 0.000 1.244 45 C CA -1.258 57.518 59.018 -0.404 0.000 1.978 45 C CB 0.210 27.678 27.740 -0.454 0.000 2.252 45 C HN 0.601 nan 8.230 nan 0.000 0.526 46 P HA 0.055 nan 4.420 nan 0.000 0.272 46 P C -0.822 176.444 177.300 -0.057 0.000 1.225 46 P CA 0.296 63.347 63.100 -0.082 0.000 0.800 46 P CB 0.192 31.857 31.700 -0.059 0.000 0.894 47 S N 0.331 116.019 115.700 -0.022 0.000 2.512 47 S HA 0.379 4.844 4.470 -0.008 0.000 0.291 47 S C 1.511 176.103 174.600 -0.014 0.000 1.151 47 S CA -0.188 58.004 58.200 -0.012 0.000 1.120 47 S CB 0.614 63.819 63.200 0.009 0.000 1.029 47 S HN 0.769 nan 8.310 nan 0.000 0.485 48 G N 2.359 111.145 108.800 -0.024 0.000 2.946 48 G HA2 -0.425 3.530 3.960 -0.008 0.000 0.290 48 G HA3 -0.425 3.530 3.960 -0.008 0.000 0.290 48 G C 1.497 176.389 174.900 -0.013 0.000 1.077 48 G CA 1.750 46.837 45.100 -0.022 0.000 0.808 48 G HN 0.715 nan 8.290 nan 0.000 0.792 49 C N 0.237 119.532 119.300 -0.009 0.000 2.349 49 C HA -0.174 4.281 4.460 -0.008 0.000 0.274 49 C C 2.859 177.848 174.990 -0.003 0.000 1.178 49 C CA 1.774 60.789 59.018 -0.005 0.000 1.769 49 C CB -1.221 26.518 27.740 -0.002 0.000 2.047 49 C HN 0.744 nan 8.230 nan 0.000 0.448 50 R N 0.677 121.177 120.500 0.001 0.000 2.112 50 R HA -0.178 4.157 4.340 -0.008 0.000 0.242 50 R C 1.960 178.262 176.300 0.004 0.000 1.137 50 R CA 2.168 58.271 56.100 0.006 0.000 0.944 50 R CB -1.045 29.262 30.300 0.012 0.000 0.857 50 R HN 0.348 nan 8.270 nan 0.000 0.435 51 M N 0.998 120.599 119.600 0.002 0.000 2.800 51 M HA -0.232 4.243 4.480 -0.008 0.000 0.271 51 M C 2.083 178.379 176.300 -0.006 0.000 1.059 51 M CA 2.515 57.815 55.300 0.001 0.000 1.071 51 M CB -1.394 31.203 32.600 -0.006 0.000 1.227 51 M HN 0.259 nan 8.290 nan 0.000 0.505 52 K N -0.452 119.941 120.400 -0.012 0.000 2.090 52 K HA -0.199 4.116 4.320 -0.008 0.000 0.218 52 K C 1.851 178.441 176.600 -0.017 0.000 1.055 52 K CA 2.595 58.872 56.287 -0.017 0.000 0.941 52 K CB -1.362 31.129 32.500 -0.016 0.000 0.722 52 K HN 0.468 nan 8.250 nan 0.000 0.458 53 G N 0.587 109.381 108.800 -0.010 0.000 2.505 53 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.220 53 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.220 53 G C 1.548 176.442 174.900 -0.010 0.000 1.145 53 G CA 1.394 46.489 45.100 -0.008 0.000 0.761 53 G HN 0.343 nan 8.290 nan 0.000 0.571 54 L N -0.382 120.837 121.223 -0.007 0.000 2.093 54 L HA -0.015 4.320 4.340 -0.008 0.000 0.208 54 L C 2.752 179.602 176.870 -0.033 0.000 1.085 54 L CA 0.428 55.264 54.840 -0.008 0.000 0.755 54 L CB -0.372 41.690 42.059 0.005 0.000 0.904 54 L HN 0.144 nan 8.230 nan 0.000 0.435 55 I N -0.165 120.380 120.570 -0.043 0.000 2.163 55 I HA -0.269 3.896 4.170 -0.008 0.000 0.240 55 I C 2.219 178.279 176.117 -0.095 0.000 1.081 55 I CA 1.456 62.710 61.300 -0.076 0.000 1.353 55 I CB -0.482 37.482 38.000 -0.061 0.000 1.054 55 I HN 0.151 nan 8.210 nan 0.000 0.407 56 D N 0.345 120.709 120.400 -0.060 0.000 2.133 56 D HA -0.233 4.402 4.640 -0.008 0.000 0.195 56 D C 2.090 178.360 176.300 -0.050 0.000 0.997 56 D CA 1.141 55.110 54.000 -0.052 0.000 0.840 56 D CB -0.196 40.587 40.800 -0.028 0.000 0.947 56 D HN 0.399 nan 8.370 nan 0.000 0.452 57 E N 0.550 120.729 120.200 -0.035 0.000 2.012 57 E HA -0.167 4.178 4.350 -0.008 0.000 0.197 57 E C 2.174 178.761 176.600 -0.021 0.000 1.007 57 E CA 1.117 57.511 56.400 -0.010 0.000 0.816 57 E CB -0.166 29.538 29.700 0.006 0.000 0.762 57 E HN 0.009 nan 8.360 nan 0.000 0.451 58 V N 2.449 122.313 119.914 -0.084 0.000 2.227 58 V HA -0.408 3.707 4.120 -0.008 0.000 0.249 58 V C 2.531 178.349 176.094 -0.460 0.000 1.046 58 V CA 2.417 64.577 62.300 -0.232 0.000 1.015 58 V CB -1.067 30.517 31.823 -0.398 0.000 0.648 58 V HN 0.478 nan 8.190 nan 0.000 0.460 59 N N -0.696 117.671 118.700 -0.554 0.000 2.089 59 N HA -0.338 4.397 4.740 -0.008 0.000 0.198 59 N C 2.022 177.498 175.510 -0.056 0.000 1.017 59 N CA 2.404 55.212 53.050 -0.404 0.000 0.880 59 N CB -0.213 38.142 38.487 -0.220 0.000 1.042 59 N HN 0.546 nan 8.380 nan 0.000 0.446 60 Q N 1.194 120.992 119.800 -0.002 0.000 2.014 60 Q HA -0.186 4.149 4.340 -0.008 0.000 0.207 60 Q C 1.185 177.277 176.000 0.154 0.000 0.993 60 Q CA 1.951 57.794 55.803 0.066 0.000 0.850 60 Q CB -0.552 28.212 28.738 0.042 0.000 0.916 60 Q HN 0.382 nan 8.270 nan 0.000 0.417 61 D N -0.117 120.418 120.400 0.225 0.000 2.133 61 D HA -0.189 4.446 4.640 -0.008 0.000 0.192 61 D C 1.873 178.349 176.300 0.294 0.000 1.001 61 D CA 1.260 55.409 54.000 0.248 0.000 0.844 61 D CB -0.699 40.279 40.800 0.296 0.000 0.944 61 D HN 0.260 nan 8.370 nan 0.000 0.447 62 F N 1.219 121.172 119.950 0.004 0.000 2.091 62 F HA -0.200 4.325 4.527 -0.004 0.000 0.299 62 F C 2.695 178.497 175.800 0.003 0.000 1.103 62 F CA 1.430 59.432 58.000 0.003 0.000 1.228 62 F CB -1.739 37.263 39.000 0.004 0.000 0.984 62 F HN 0.056 nan 8.300 nan 0.000 0.477 63 T N 0.365 115.055 114.554 0.227 0.000 2.545 63 T HA -0.303 4.042 4.350 -0.008 0.000 0.261 63 T C 1.798 176.545 174.700 0.079 0.000 1.097 63 T CA 1.596 63.766 62.100 0.117 0.000 1.189 63 T CB -1.382 67.533 68.868 0.078 0.000 0.863 63 T HN 0.344 nan 8.240 nan 0.000 0.405 64 N N 2.252 120.994 118.700 0.070 0.000 2.069 64 N HA -0.271 4.464 4.740 -0.008 0.000 0.196 64 N C 1.942 177.469 175.510 0.029 0.000 1.024 64 N CA 2.092 55.168 53.050 0.043 0.000 0.869 64 N CB -0.745 37.766 38.487 0.041 0.000 1.035 64 N HN 0.583 nan 8.380 nan 0.000 0.434 65 R N -0.664 119.852 120.500 0.027 0.000 2.120 65 R HA 0.084 4.419 4.340 -0.008 0.000 0.234 65 R C 2.169 178.465 176.300 -0.007 0.000 1.123 65 R CA 1.199 57.293 56.100 -0.010 0.000 0.975 65 R CB -0.408 29.856 30.300 -0.060 0.000 0.866 65 R HN 0.315 nan 8.270 nan 0.000 0.446 66 I N 1.265 121.847 120.570 0.020 0.000 2.202 66 I HA -0.266 3.899 4.170 -0.008 0.000 0.242 66 I C 1.557 177.683 176.117 0.015 0.000 1.091 66 I CA 1.229 62.541 61.300 0.020 0.000 1.368 66 I CB -0.152 37.875 38.000 0.046 0.000 1.058 66 I HN 0.176 nan 8.210 nan 0.000 0.410 67 N N 0.844 119.556 118.700 0.020 0.000 2.188 67 N HA -0.188 4.547 4.740 -0.008 0.000 0.184 67 N C 1.705 177.220 175.510 0.008 0.000 1.018 67 N CA 1.110 54.169 53.050 0.015 0.000 0.858 67 N CB -0.415 38.082 38.487 0.018 0.000 0.989 67 N HN 0.357 nan 8.380 nan 0.000 0.426 68 K N 0.604 121.007 120.400 0.006 0.000 2.160 68 K HA -0.005 4.310 4.320 -0.008 0.000 0.206 68 K C 1.891 178.489 176.600 -0.004 0.000 1.047 68 K CA 0.743 57.030 56.287 -0.001 0.000 0.930 68 K CB 0.051 32.548 32.500 -0.005 0.000 0.720 68 K HN 0.167 nan 8.250 nan 0.000 0.450 69 L N 0.105 121.325 121.223 -0.006 0.000 2.221 69 L HA -0.025 4.310 4.340 -0.008 0.000 0.202 69 L C 2.055 178.924 176.870 -0.003 0.000 1.074 69 L CA 0.803 55.639 54.840 -0.008 0.000 0.795 69 L CB -0.332 41.720 42.059 -0.013 0.000 0.960 69 L HN 0.102 nan 8.230 nan 0.000 0.458 70 K N 0.154 120.555 120.400 0.001 0.000 2.152 70 K HA -0.173 4.142 4.320 -0.008 0.000 0.206 70 K C 1.860 178.461 176.600 0.003 0.000 1.048 70 K CA 1.120 57.409 56.287 0.003 0.000 0.933 70 K CB 0.034 32.538 32.500 0.007 0.000 0.721 70 K HN 0.289 nan 8.250 nan 0.000 0.447 71 N N -0.035 118.667 118.700 0.002 0.000 2.173 71 N HA -0.050 4.685 4.740 -0.008 0.000 0.184 71 N C 1.703 177.213 175.510 0.000 0.000 1.025 71 N CA 0.780 53.832 53.050 0.002 0.000 0.852 71 N CB -0.016 38.473 38.487 0.003 0.000 0.998 71 N HN -0.045 nan 8.380 nan 0.000 0.427 72 S N 0.582 116.282 115.700 -0.001 0.000 2.423 72 S HA -0.121 4.344 4.470 -0.008 0.000 0.238 72 S C 1.156 175.755 174.600 -0.002 0.000 1.028 72 S CA 1.304 59.503 58.200 -0.003 0.000 1.000 72 S CB -0.481 62.716 63.200 -0.005 0.000 0.797 72 S HN 0.344 nan 8.310 nan 0.000 0.487 73 L N 0.000 121.222 121.223 -0.002 0.000 2.949 73 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 73 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 73 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502