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 2cp8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQTA ALMAHLFEMG FCDRQLNLRL LKKHNYNILQ VVTELLQLSG DATA SEQUENCE PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 S N 0.371 116.080 115.700 0.015 0.000 2.549 2 S HA 0.264 4.744 4.470 0.017 0.000 0.286 2 S C -0.724 173.886 174.600 0.016 0.000 1.314 2 S CA 0.669 58.880 58.200 0.018 0.000 1.062 2 S CB 0.587 63.801 63.200 0.023 0.000 0.865 2 S HN -0.114 8.205 8.310 0.016 0.000 0.498 3 S N 1.458 117.167 115.700 0.016 0.000 2.667 3 S HA 0.780 5.257 4.470 0.012 0.000 0.292 3 S C -0.793 173.816 174.600 0.015 0.000 1.126 3 S CA -0.335 57.873 58.200 0.013 0.000 0.881 3 S CB 2.268 65.474 63.200 0.011 0.000 1.132 3 S HN 0.433 8.754 8.310 0.018 0.000 0.492 4 G N 0.555 109.362 108.800 0.012 0.000 2.555 4 G HA2 -0.180 3.785 3.960 0.009 0.000 0.686 4 G HA3 -0.180 3.789 3.960 0.014 0.000 0.686 4 G C -1.156 173.750 174.900 0.010 0.000 1.275 4 G CA -0.829 44.278 45.100 0.011 0.000 0.871 4 G HN -0.128 8.168 8.290 0.010 0.000 0.603 5 S N -0.628 115.075 115.700 0.006 0.000 2.563 5 S HA -0.015 4.456 4.470 0.002 0.000 0.269 5 S C 1.433 176.036 174.600 0.005 0.000 1.364 5 S CA -0.096 58.106 58.200 0.002 0.000 1.010 5 S CB 0.953 64.151 63.200 -0.003 0.000 0.877 5 S HN -0.005 8.308 8.310 0.005 0.000 0.549 6 S N 1.438 117.140 115.700 0.003 0.000 2.381 6 S HA -0.327 4.149 4.470 0.010 0.000 0.230 6 S C 0.418 175.022 174.600 0.007 0.000 1.052 6 S CA 2.172 60.375 58.200 0.005 0.000 1.068 6 S CB 0.295 63.496 63.200 0.000 0.000 0.918 6 S HN 0.260 8.570 8.310 0.000 0.000 0.448 7 G N -1.120 107.677 108.800 -0.005 0.000 2.698 7 G HA2 -0.332 3.606 3.960 -0.036 0.000 0.233 7 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.233 7 G C -1.368 173.515 174.900 -0.029 0.000 1.352 7 G CA -0.256 44.833 45.100 -0.018 0.000 0.879 7 G HN -0.377 7.902 8.290 -0.010 0.005 0.567 8 Q N 1.381 121.143 119.800 -0.063 0.000 2.217 8 Q HA 0.272 4.594 4.340 -0.030 0.000 0.340 8 Q C 0.083 176.091 176.000 0.013 0.000 0.893 8 Q CA -0.400 55.363 55.803 -0.067 0.000 1.142 8 Q CB 0.492 29.141 28.738 -0.148 0.000 1.288 8 Q HN 0.244 8.457 8.270 -0.094 0.000 0.426 9 T N 2.612 117.234 114.554 0.113 0.000 2.925 9 T HA -0.126 4.486 4.350 0.436 0.000 0.245 9 T C 0.538 175.326 174.700 0.147 0.000 1.025 9 T CA 3.186 65.430 62.100 0.240 0.000 1.149 9 T CB -0.005 68.996 68.868 0.223 0.000 0.866 9 T HN 0.144 8.430 8.240 0.076 0.000 0.437 10 A N 0.773 123.652 122.820 0.097 0.000 1.903 10 A HA -0.400 3.988 4.320 0.115 0.000 0.219 10 A C 1.288 178.904 177.584 0.054 0.000 1.191 10 A CA 3.271 55.358 52.037 0.082 0.000 0.638 10 A CB -0.840 18.191 19.000 0.051 0.000 0.823 10 A HN 0.359 8.560 8.150 0.084 0.000 0.451 11 A N -1.689 121.143 122.820 0.019 0.000 1.870 11 A HA -0.353 3.919 4.320 -0.079 0.000 0.219 11 A C 2.106 179.633 177.584 -0.094 0.000 1.224 11 A CA 3.218 55.227 52.037 -0.046 0.000 0.650 11 A CB -1.164 17.819 19.000 -0.028 0.000 0.836 11 A HN 0.150 8.314 8.150 0.028 0.003 0.454 12 L N -2.081 119.157 121.223 0.025 0.000 1.961 12 L HA -0.345 4.052 4.340 0.097 0.000 0.210 12 L C 2.840 179.748 176.870 0.063 0.000 1.072 12 L CA 2.739 57.627 54.840 0.080 0.000 0.749 12 L CB -0.943 41.223 42.059 0.178 0.000 0.889 12 L HN -0.647 7.631 8.230 0.081 0.000 0.432 13 M N -2.853 116.792 119.600 0.075 0.000 2.128 13 M HA -0.670 3.792 4.480 -0.029 0.000 0.253 13 M C 2.254 178.651 176.300 0.163 0.000 1.079 13 M CA 3.738 59.077 55.300 0.065 0.000 1.082 13 M CB -0.697 31.982 32.600 0.132 0.000 1.335 13 M HN -0.393 7.955 8.290 0.096 0.000 0.401 14 A N -1.448 121.484 122.820 0.187 0.000 1.849 14 A HA -0.399 4.208 4.320 0.478 0.000 0.217 14 A C 1.734 179.449 177.584 0.218 0.000 1.202 14 A CA 3.348 55.523 52.037 0.230 0.000 0.629 14 A CB -1.421 17.586 19.000 0.012 0.000 0.834 14 A HN 0.455 8.648 8.150 0.100 0.017 0.447 15 H N -0.170 118.985 119.070 0.141 0.000 2.297 15 H HA -0.298 4.553 4.556 0.109 -0.229 0.289 15 H C 2.989 178.391 175.328 0.122 0.000 1.105 15 H CA 2.277 58.390 56.048 0.109 0.000 1.219 15 H CB -0.825 28.978 29.762 0.069 0.000 1.351 15 H HN -0.561 7.608 8.280 -0.185 0.000 0.481 16 L N -2.496 118.849 121.223 0.204 0.000 2.013 16 L HA -0.362 4.111 4.340 0.222 0.000 0.212 16 L C 2.542 179.520 176.870 0.180 0.000 1.073 16 L CA 3.323 58.245 54.840 0.136 0.000 0.753 16 L CB -1.586 40.420 42.059 -0.088 0.000 0.890 16 L HN -0.558 7.778 8.230 0.171 -0.004 0.432 17 F N -1.383 118.663 119.950 0.159 0.000 2.154 17 F HA -0.331 4.470 4.527 0.121 -0.201 0.301 17 F C 2.860 178.721 175.800 0.100 0.000 1.087 17 F CA 3.003 61.072 58.000 0.115 0.000 1.274 17 F CB -0.412 38.630 39.000 0.071 0.000 1.009 17 F HN -0.618 7.685 8.300 0.128 0.074 0.485 18 E N -1.876 118.502 120.200 0.298 0.000 2.028 18 E HA -0.411 4.041 4.350 0.169 0.000 0.190 18 E C 2.075 178.766 176.600 0.153 0.000 0.984 18 E CA 2.175 58.693 56.400 0.197 0.000 0.800 18 E CB 0.101 29.914 29.700 0.188 0.000 0.758 18 E HN -0.603 7.842 8.360 0.319 0.106 0.448 19 M N -2.087 117.621 119.600 0.180 0.000 2.163 19 M HA -0.360 4.186 4.480 0.109 0.000 0.258 19 M C 1.676 178.008 176.300 0.054 0.000 1.071 19 M CA 2.944 58.335 55.300 0.151 0.000 1.093 19 M CB 0.872 33.631 32.600 0.265 0.000 1.285 19 M HN 0.197 8.620 8.290 0.221 0.000 0.420 20 G N -5.421 103.388 108.800 0.014 0.000 4.398 20 G HA2 -0.026 3.868 3.960 -0.110 0.000 0.224 20 G HA3 -0.026 3.722 3.960 -0.354 0.000 0.224 20 G C -1.252 173.331 174.900 -0.528 0.000 0.991 20 G CA -0.204 44.749 45.100 -0.245 0.000 1.262 20 G HN -0.428 7.980 8.290 0.196 0.000 0.704 21 F N 0.280 120.215 119.950 -0.026 0.000 2.499 21 F HA 0.425 4.917 4.527 -0.057 0.000 0.333 21 F C -1.258 174.434 175.800 -0.181 0.000 1.138 21 F CA -1.197 56.748 58.000 -0.092 0.000 0.945 21 F CB 2.349 41.273 39.000 -0.126 0.000 1.181 21 F HN 0.091 8.495 8.300 0.173 0.000 0.435 22 C N 2.913 122.237 119.300 0.039 0.000 2.422 22 C HA 0.219 4.657 4.460 -0.037 0.000 0.301 22 C C -1.283 173.720 174.990 0.021 0.000 1.444 22 C CA -0.583 58.473 59.018 0.064 0.000 1.771 22 C CB 0.202 28.061 27.740 0.198 0.000 2.834 22 C HN 0.767 9.026 8.230 0.048 0.000 0.545 23 D N 2.055 122.401 120.400 -0.089 0.000 2.432 23 D HA 0.180 4.827 4.640 0.012 0.000 0.265 23 D C -0.129 176.103 176.300 -0.114 0.000 1.160 23 D CA -0.262 53.712 54.000 -0.042 0.000 0.911 23 D CB 0.666 41.471 40.800 0.008 0.000 1.052 23 D HN -0.065 8.140 8.370 -0.149 0.075 0.508 24 R N 4.329 124.789 120.500 -0.068 0.000 2.120 24 R HA -0.423 3.833 4.340 -0.141 0.000 0.234 24 R C 0.946 177.231 176.300 -0.026 0.000 1.123 24 R CA 3.466 59.543 56.100 -0.038 0.000 0.975 24 R CB -0.554 29.827 30.300 0.135 0.000 0.866 24 R HN 0.410 8.695 8.270 0.026 0.000 0.446 25 Q N -0.952 118.843 119.800 -0.009 0.000 2.079 25 Q HA -0.250 4.084 4.340 -0.010 0.000 0.200 25 Q C 1.970 177.947 176.000 -0.038 0.000 0.974 25 Q CA 2.533 58.328 55.803 -0.014 0.000 0.840 25 Q CB -1.042 27.695 28.738 -0.000 0.000 0.898 25 Q HN 0.122 8.371 8.270 0.006 0.024 0.430 26 L N -0.308 120.887 121.223 -0.046 0.000 1.973 26 L HA -0.275 4.035 4.340 -0.050 0.000 0.208 26 L C 2.266 179.079 176.870 -0.095 0.000 1.073 26 L CA 2.882 57.686 54.840 -0.060 0.000 0.746 26 L CB -1.169 40.861 42.059 -0.048 0.000 0.891 26 L HN -0.159 8.048 8.230 -0.038 0.000 0.433 27 N N -1.142 117.483 118.700 -0.125 0.000 2.027 27 N HA -0.423 4.217 4.740 -0.168 0.000 0.200 27 N C 2.537 177.961 175.510 -0.144 0.000 1.042 27 N CA 2.769 55.727 53.050 -0.152 0.000 0.871 27 N CB -0.931 37.452 38.487 -0.173 0.000 1.063 27 N HN -0.500 7.803 8.380 -0.128 0.000 0.438 28 L N -0.375 120.776 121.223 -0.121 0.000 2.026 28 L HA -0.526 3.719 4.340 -0.158 0.000 0.231 28 L C 1.763 178.536 176.870 -0.161 0.000 1.095 28 L CA 3.885 58.647 54.840 -0.130 0.000 0.810 28 L CB -0.667 41.349 42.059 -0.072 0.000 0.909 28 L HN -0.462 7.709 8.230 -0.098 0.000 0.444 29 R N -3.140 117.288 120.500 -0.120 0.000 2.140 29 R HA -0.339 3.932 4.340 -0.116 0.000 0.250 29 R C 1.564 177.765 176.300 -0.166 0.000 1.150 29 R CA 2.660 58.687 56.100 -0.122 0.000 0.966 29 R CB -0.414 29.832 30.300 -0.090 0.000 0.869 29 R HN -0.250 7.963 8.270 -0.095 0.000 0.445 30 L N -2.962 118.167 121.223 -0.157 0.000 2.023 30 L HA -0.255 3.976 4.340 -0.183 0.000 0.205 30 L C 1.728 178.468 176.870 -0.217 0.000 1.073 30 L CA 2.433 57.186 54.840 -0.144 0.000 0.745 30 L CB 0.350 42.380 42.059 -0.049 0.000 0.900 30 L HN -0.219 7.820 8.230 -0.137 0.109 0.435 31 L N -0.955 120.083 121.223 -0.308 0.000 1.997 31 L HA -0.504 3.542 4.340 -0.491 0.000 0.216 31 L C 2.398 178.816 176.870 -0.754 0.000 1.074 31 L CA 3.222 57.680 54.840 -0.637 0.000 0.763 31 L CB -0.486 41.072 42.059 -0.835 0.000 0.890 31 L HN 0.310 8.273 8.230 -0.258 0.113 0.434 32 K N -5.814 114.289 120.400 -0.495 0.000 2.627 32 K HA -0.022 4.166 4.320 -0.219 0.000 0.212 32 K C 0.018 176.504 176.600 -0.191 0.000 1.041 32 K CA 0.757 56.883 56.287 -0.269 0.000 1.205 32 K CB -1.196 31.210 32.500 -0.157 0.000 0.936 32 K HN -0.186 7.821 8.250 -0.404 0.000 0.489 33 K N -2.842 117.407 120.400 -0.251 0.000 2.556 33 K HA 0.067 4.246 4.320 -0.235 0.000 0.201 33 K C -0.199 176.171 176.600 -0.384 0.000 1.423 33 K CA 0.794 56.880 56.287 -0.334 0.000 1.010 33 K CB 2.302 34.519 32.500 -0.472 0.000 1.409 33 K HN 0.204 8.073 8.250 -0.279 0.214 0.538 34 H N -1.390 117.643 119.070 -0.062 0.000 2.469 34 H HA 0.233 4.782 4.556 -0.013 0.000 0.286 34 H C -0.795 174.548 175.328 0.025 0.000 1.106 34 H CA -1.439 54.594 56.048 -0.024 0.000 1.055 34 H CB 0.434 30.172 29.762 -0.040 0.000 1.618 34 H HN 0.119 8.289 8.280 -0.182 0.000 0.559 35 N N -0.686 118.095 118.700 0.134 0.000 2.740 35 N HA -0.397 4.548 4.740 0.342 0.000 0.248 35 N C -1.187 174.569 175.510 0.409 0.000 1.062 35 N CA 0.974 54.181 53.050 0.262 0.000 0.704 35 N CB -1.474 37.113 38.487 0.167 0.000 0.968 35 N HN -0.038 8.294 8.380 0.049 0.077 0.547 36 Y N -9.693 110.633 120.300 0.042 0.000 3.589 36 Y HA -0.517 4.052 4.550 0.033 0.000 0.218 36 Y C -0.896 175.029 175.900 0.042 0.000 1.234 36 Y CA 1.082 59.204 58.100 0.037 0.000 1.576 36 Y CB -2.678 35.798 38.460 0.026 0.000 1.487 36 Y HN 0.403 8.568 8.280 -0.012 0.107 0.616 37 N N 0.605 119.399 118.700 0.156 0.000 2.739 37 N HA 0.020 4.815 4.740 0.092 0.000 0.266 37 N C 0.471 176.000 175.510 0.031 0.000 1.168 37 N CA -0.423 52.680 53.050 0.087 0.000 1.055 37 N CB -1.318 37.203 38.487 0.058 0.000 1.393 37 N HN -0.573 7.787 8.380 0.162 0.118 0.514 38 I N 5.312 125.912 120.570 0.049 0.000 2.191 38 I HA -0.511 3.665 4.170 0.011 0.000 0.248 38 I C 0.477 176.566 176.117 -0.047 0.000 1.061 38 I CA 3.487 64.796 61.300 0.015 0.000 1.329 38 I CB 0.211 38.238 38.000 0.045 0.000 1.024 38 I HN -0.433 7.806 8.210 0.091 0.025 0.423 39 L N -2.568 118.626 121.223 -0.049 0.000 1.961 39 L HA -0.388 3.908 4.340 -0.072 0.000 0.210 39 L C 2.264 179.058 176.870 -0.126 0.000 1.072 39 L CA 3.772 58.566 54.840 -0.077 0.000 0.749 39 L CB -1.533 40.488 42.059 -0.063 0.000 0.889 39 L HN -0.198 8.000 8.230 -0.025 0.017 0.432 40 Q N -2.684 117.012 119.800 -0.174 0.000 2.096 40 Q HA -0.340 3.805 4.340 -0.325 0.000 0.204 40 Q C 3.012 178.840 176.000 -0.287 0.000 0.982 40 Q CA 3.080 58.672 55.803 -0.352 0.000 0.850 40 Q CB -0.585 27.756 28.738 -0.660 0.000 0.901 40 Q HN -0.458 7.733 8.270 -0.133 0.000 0.422 41 V N -0.349 119.479 119.914 -0.144 0.000 2.332 41 V HA -0.388 3.726 4.120 -0.010 0.000 0.248 41 V C 2.434 178.401 176.094 -0.212 0.000 1.055 41 V CA 3.359 65.598 62.300 -0.102 0.000 1.038 41 V CB -1.012 30.757 31.823 -0.091 0.000 0.651 41 V HN 0.475 8.484 8.190 -0.107 0.117 0.450 42 V N -0.081 119.699 119.914 -0.224 0.000 2.256 42 V HA -0.333 3.473 4.120 -0.523 0.000 0.240 42 V C 1.980 177.963 176.094 -0.185 0.000 1.036 42 V CA 3.296 65.422 62.300 -0.290 0.000 1.008 42 V CB -0.948 30.767 31.823 -0.180 0.000 0.648 42 V HN 0.119 8.128 8.190 -0.169 0.081 0.453 43 T N 2.379 116.858 114.554 -0.125 0.000 2.680 43 T HA -0.574 3.747 4.350 -0.049 0.000 0.268 43 T C 2.108 176.762 174.700 -0.078 0.000 1.033 43 T CA 5.033 67.082 62.100 -0.085 0.000 1.152 43 T CB -0.294 68.516 68.868 -0.097 0.000 0.859 43 T HN 0.302 8.465 8.240 -0.127 0.000 0.452 44 E N 0.959 121.094 120.200 -0.108 0.000 2.028 44 E HA -0.243 4.078 4.350 -0.048 0.000 0.191 44 E C 1.873 178.442 176.600 -0.051 0.000 0.988 44 E CA 2.668 59.028 56.400 -0.068 0.000 0.799 44 E CB -0.345 29.328 29.700 -0.045 0.000 0.755 44 E HN -0.621 7.639 8.360 -0.146 0.013 0.447 45 L N -1.077 120.080 121.223 -0.110 0.000 2.013 45 L HA -0.469 3.850 4.340 -0.034 0.000 0.212 45 L C 2.236 179.152 176.870 0.077 0.000 1.073 45 L CA 3.421 58.215 54.840 -0.076 0.000 0.753 45 L CB -0.183 41.642 42.059 -0.390 0.000 0.890 45 L HN -0.802 7.262 8.230 -0.177 0.059 0.432 46 L N -4.817 116.456 121.223 0.084 0.000 2.081 46 L HA -0.479 3.988 4.340 0.211 0.000 0.212 46 L C 1.732 178.644 176.870 0.069 0.000 1.080 46 L CA 2.710 57.628 54.840 0.130 0.000 0.754 46 L CB -0.804 41.313 42.059 0.097 0.000 0.893 46 L HN -0.118 8.115 8.230 0.005 0.000 0.433 47 Q N -3.082 116.738 119.800 0.034 0.000 2.016 47 Q HA -0.321 4.032 4.340 0.021 0.000 0.200 47 Q C 2.139 178.156 176.000 0.028 0.000 0.978 47 Q CA 2.321 58.137 55.803 0.022 0.000 0.833 47 Q CB 0.325 29.066 28.738 0.006 0.000 0.895 47 Q HN -0.667 7.490 8.270 0.018 0.124 0.427 48 L N -2.711 118.530 121.223 0.031 0.000 1.963 48 L HA -0.350 4.003 4.340 0.022 0.000 0.220 48 L C 1.274 178.167 176.870 0.038 0.000 1.076 48 L CA 2.530 57.389 54.840 0.032 0.000 0.772 48 L CB 0.116 42.196 42.059 0.034 0.000 0.892 48 L HN -0.601 7.645 8.230 0.026 0.000 0.435 49 S N -1.095 114.640 115.700 0.059 0.000 2.528 49 S HA -0.020 4.471 4.470 0.036 0.000 0.277 49 S C -0.449 174.173 174.600 0.036 0.000 1.297 49 S CA 1.345 59.575 58.200 0.049 0.000 1.052 49 S CB 0.486 63.726 63.200 0.066 0.000 0.917 49 S HN -0.607 7.753 8.310 0.084 0.000 0.492 50 G N 3.843 112.656 108.800 0.021 0.000 2.440 50 G HA2 -0.101 3.864 3.960 0.009 0.000 0.684 50 G HA3 -0.101 3.869 3.960 0.017 0.000 0.684 50 G C -2.373 172.534 174.900 0.011 0.000 1.309 50 G CA -0.627 44.481 45.100 0.014 0.000 0.931 50 G HN -0.480 7.820 8.290 0.018 0.000 0.612 51 P HA -0.023 4.400 4.420 0.005 0.000 0.230 51 P C -0.353 176.951 177.300 0.006 0.000 1.158 51 P CA 0.558 63.662 63.100 0.006 0.000 0.769 51 P CB 0.630 32.333 31.700 0.004 0.000 0.807 52 S N -0.338 115.367 115.700 0.008 0.000 2.700 52 S HA -0.019 4.455 4.470 0.006 0.000 0.321 52 S C -0.378 174.227 174.600 0.008 0.000 1.161 52 S CA 0.055 58.260 58.200 0.008 0.000 1.078 52 S CB -0.893 62.313 63.200 0.009 0.000 1.302 52 S HN -0.188 8.060 8.310 0.010 0.067 0.540 53 S N 5.852 121.556 115.700 0.006 0.000 2.807 53 S HA 0.175 4.649 4.470 0.008 0.000 0.247 53 S C 0.354 174.956 174.600 0.005 0.000 1.078 53 S CA 0.217 58.421 58.200 0.006 0.000 0.867 53 S CB 1.186 64.390 63.200 0.006 0.000 0.797 53 S HN -0.449 7.864 8.310 0.005 0.000 0.515 54 G N 0.000 108.802 108.800 0.004 0.000 5.446 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 54 G CA 0.000 45.102 45.100 0.003 0.000 0.502 54 G HN 0.000 8.292 8.290 0.004 0.000 0.925