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 2dif_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGESL CPQHHEALSL FCYEDQEAVC LICAISHTHR AHTVVPLSGP DATA SEQUENCE SSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.201 115.500 115.700 0.002 0.000 2.586 2 S HA 0.526 4.998 4.470 0.002 0.000 0.277 2 S C -1.544 173.057 174.600 0.002 0.000 1.131 2 S CA -0.333 57.868 58.200 0.002 0.000 0.848 2 S CB 1.915 65.117 63.200 0.002 0.000 1.091 2 S HN 0.506 8.817 8.310 0.002 0.000 0.453 3 S N 0.256 115.957 115.700 0.003 0.000 2.550 3 S HA 0.624 5.096 4.470 0.003 0.000 0.270 3 S C -1.540 173.062 174.600 0.004 0.000 1.145 3 S CA -0.339 57.863 58.200 0.003 0.000 0.852 3 S CB 2.546 65.747 63.200 0.003 0.000 1.119 3 S HN 0.383 8.695 8.310 0.003 0.000 0.465 4 G N 0.871 109.674 108.800 0.004 0.000 4.377 4 G HA2 -0.006 3.957 3.960 0.005 0.000 0.251 4 G HA3 -0.006 3.957 3.960 0.006 0.000 0.251 4 G C -1.479 173.425 174.900 0.007 0.000 2.912 4 G CA 0.012 45.116 45.100 0.006 0.000 0.606 4 G HN -0.089 8.204 8.290 0.004 0.000 0.282 5 S N 1.050 116.753 115.700 0.006 0.000 2.462 5 S HA 0.182 4.657 4.470 0.007 0.000 0.294 5 S C -0.172 174.432 174.600 0.008 0.000 1.144 5 S CA -0.807 57.397 58.200 0.007 0.000 1.088 5 S CB 1.340 64.543 63.200 0.005 0.000 1.009 5 S HN -0.234 8.079 8.310 0.005 0.000 0.484 6 S N 5.767 121.473 115.700 0.010 0.000 2.489 6 S HA 0.101 4.578 4.470 0.012 0.000 0.277 6 S C 0.725 175.331 174.600 0.011 0.000 1.230 6 S CA -0.345 57.862 58.200 0.012 0.000 1.053 6 S CB 0.400 63.610 63.200 0.017 0.000 0.955 6 S HN 0.306 8.623 8.310 0.010 0.000 0.488 7 G N 4.425 113.232 108.800 0.010 0.000 2.751 7 G HA2 -0.144 3.820 3.960 0.006 0.000 0.187 7 G HA3 -0.144 3.821 3.960 0.008 0.000 0.187 7 G C -0.882 174.024 174.900 0.010 0.000 1.733 7 G CA -0.219 44.886 45.100 0.008 0.000 0.898 7 G HN 0.343 8.639 8.290 0.011 0.000 0.408 8 E N 0.563 120.770 120.200 0.012 0.000 2.537 8 E HA -0.214 4.142 4.350 0.010 0.000 0.269 8 E C -0.878 175.733 176.600 0.019 0.000 1.038 8 E CA 0.638 57.046 56.400 0.014 0.000 0.977 8 E CB 0.434 30.144 29.700 0.017 0.000 0.973 8 E HN -0.145 8.222 8.360 0.011 0.000 0.456 9 S N 1.730 117.442 115.700 0.019 0.000 2.594 9 S HA 0.296 4.782 4.470 0.027 0.000 0.322 9 S C -1.627 172.990 174.600 0.028 0.000 1.085 9 S CA -0.488 57.726 58.200 0.023 0.000 1.116 9 S CB 0.097 63.307 63.200 0.017 0.000 0.979 9 S HN 0.278 8.597 8.310 0.015 0.000 0.465 10 L N 3.601 124.850 121.223 0.042 0.000 2.362 10 L HA 0.366 4.869 4.340 0.039 -0.140 0.271 10 L C -0.468 176.431 176.870 0.049 0.000 1.002 10 L CA -1.513 53.360 54.840 0.054 0.000 0.818 10 L CB 3.006 45.118 42.059 0.088 0.000 1.298 10 L HN 0.217 8.475 8.230 0.047 0.000 0.420 11 C N 3.701 123.016 119.300 0.025 0.000 2.465 11 C HA -0.090 4.374 4.460 0.007 0.000 0.402 11 C C 0.487 175.442 174.990 -0.058 0.000 1.448 11 C CA -0.016 59.003 59.018 0.001 0.000 1.589 11 C CB 0.211 27.967 27.740 0.027 0.000 2.535 11 C HN 0.087 8.331 8.230 0.024 0.000 0.600 12 P HA -0.106 4.347 4.420 0.055 0.000 0.234 12 P C -0.910 176.274 177.300 -0.193 0.000 1.167 12 P CA 1.738 64.818 63.100 -0.033 0.000 0.763 12 P CB 0.156 31.863 31.700 0.012 0.000 0.835 13 Q N -3.699 115.906 119.800 -0.325 0.000 2.532 13 Q HA 0.006 4.132 4.340 -0.357 0.000 0.247 13 Q C -0.135 175.398 176.000 -0.778 0.000 0.872 13 Q CA 1.291 56.831 55.803 -0.439 0.000 0.963 13 Q CB 0.026 28.628 28.738 -0.227 0.000 1.159 13 Q HN -0.119 7.957 8.270 -0.188 0.082 0.598 14 H N -4.105 114.666 119.070 -0.497 0.000 2.520 14 H HA 0.016 4.465 4.556 -0.180 0.000 0.279 14 H C -0.363 174.830 175.328 -0.225 0.000 0.990 14 H CA 0.577 56.455 56.048 -0.284 0.000 1.288 14 H CB 0.578 30.271 29.762 -0.115 0.000 1.446 14 H HN -0.261 7.966 8.280 -0.088 0.000 0.538 15 H N -4.726 114.416 119.070 0.120 0.000 2.862 15 H HA -0.320 4.391 4.556 0.055 -0.121 0.290 15 H C -1.630 173.735 175.328 0.062 0.000 1.211 15 H CA 1.040 57.128 56.048 0.066 0.000 1.140 15 H CB -2.671 27.114 29.762 0.038 0.000 1.341 15 H HN -0.105 7.846 8.280 -0.343 0.123 0.392 16 E N -2.170 118.102 120.200 0.119 0.000 2.195 16 E HA 0.241 4.642 4.350 0.085 0.000 0.271 16 E C -0.489 176.132 176.600 0.036 0.000 0.923 16 E CA -1.636 54.809 56.400 0.076 0.000 0.790 16 E CB 2.208 31.945 29.700 0.061 0.000 1.155 16 E HN -0.427 7.966 8.360 0.093 0.023 0.402 17 A N 4.056 126.893 122.820 0.029 0.000 2.592 17 A HA -0.166 4.166 4.320 0.019 0.000 0.250 17 A C -0.042 177.539 177.584 -0.004 0.000 1.017 17 A CA 1.058 53.103 52.037 0.014 0.000 0.794 17 A CB -0.069 18.937 19.000 0.011 0.000 0.917 17 A HN 0.458 8.629 8.150 0.035 0.000 0.515 18 L N 4.263 125.483 121.223 -0.004 0.000 2.342 18 L HA -0.048 4.270 4.340 -0.037 0.000 0.285 18 L C 0.094 176.955 176.870 -0.014 0.000 1.095 18 L CA 0.448 55.277 54.840 -0.017 0.000 0.843 18 L CB -0.759 41.296 42.059 -0.006 0.000 1.201 18 L HN -0.298 7.935 8.230 0.005 0.000 0.445 19 S N 3.417 119.103 115.700 -0.023 0.000 2.651 19 S HA 0.259 4.722 4.470 -0.011 0.000 0.246 19 S C -1.235 173.356 174.600 -0.015 0.000 1.039 19 S CA -0.478 57.712 58.200 -0.016 0.000 1.013 19 S CB 0.686 63.877 63.200 -0.016 0.000 0.861 19 S HN 0.246 8.534 8.310 -0.038 0.000 0.485 20 L N -1.216 119.998 121.223 -0.016 0.000 2.491 20 L HA 0.477 4.960 4.340 0.010 -0.138 0.254 20 L C -2.156 174.739 176.870 0.042 0.000 1.048 20 L CA -0.506 54.328 54.840 -0.009 0.000 0.855 20 L CB 4.762 46.784 42.059 -0.062 0.000 1.466 20 L HN -0.817 7.330 8.230 -0.019 0.071 0.409 21 F N 1.287 121.141 119.950 -0.161 0.000 2.605 21 F HA 0.409 4.934 4.527 -0.178 -0.105 0.320 21 F C -2.569 173.095 175.800 -0.227 0.000 1.159 21 F CA -0.679 57.200 58.000 -0.203 0.000 0.999 21 F CB 3.364 42.218 39.000 -0.243 0.000 1.258 21 F HN -0.113 8.214 8.300 0.044 0.000 0.464 22 C N 8.942 127.692 119.300 -0.917 0.000 2.394 22 C HA 0.592 5.063 4.460 -0.314 -0.199 0.362 22 C C 0.550 175.024 174.990 -0.859 0.000 1.268 22 C CA -1.748 56.894 59.018 -0.627 0.000 1.828 22 C CB -0.600 26.944 27.740 -0.327 0.000 2.442 22 C HN 0.740 8.403 8.230 -0.945 0.000 0.549 23 Y N 7.503 127.615 120.300 -0.313 0.000 2.092 23 Y HA -0.397 4.208 4.550 0.092 0.000 0.282 23 Y C 1.255 177.060 175.900 -0.158 0.000 1.126 23 Y CA 3.614 61.659 58.100 -0.091 0.000 1.111 23 Y CB -0.019 38.466 38.460 0.041 0.000 0.987 23 Y HN 0.741 9.015 8.280 -0.011 0.000 0.489 24 E N -1.480 118.709 120.200 -0.020 0.000 2.082 24 E HA -0.349 3.958 4.350 -0.072 0.000 0.215 24 E C 1.200 177.703 176.600 -0.161 0.000 1.048 24 E CA 2.632 58.936 56.400 -0.160 0.000 0.869 24 E CB -0.533 28.891 29.700 -0.461 0.000 0.773 24 E HN 0.092 8.464 8.360 0.019 0.000 0.466 25 D N -3.216 117.049 120.400 -0.226 0.000 2.224 25 D HA -0.087 4.498 4.640 -0.092 0.000 0.205 25 D C 0.501 176.720 176.300 -0.135 0.000 0.965 25 D CA 0.659 54.576 54.000 -0.140 0.000 0.852 25 D CB 0.375 41.130 40.800 -0.076 0.000 0.947 25 D HN -0.621 7.571 8.370 -0.297 0.000 0.494 26 Q N -4.214 115.432 119.800 -0.257 0.000 2.504 26 Q HA -0.392 3.928 4.340 -0.125 -0.055 0.274 26 Q C -1.782 174.125 176.000 -0.156 0.000 1.103 26 Q CA 1.140 56.865 55.803 -0.129 0.000 0.962 26 Q CB -1.480 27.327 28.738 0.115 0.000 1.322 26 Q HN 0.005 7.835 8.270 -0.357 0.226 0.500 27 E N -4.936 114.943 120.200 -0.535 0.000 2.336 27 E HA 0.304 4.705 4.350 0.085 0.000 0.267 27 E C -2.027 174.370 176.600 -0.337 0.000 0.906 27 E CA -2.555 53.721 56.400 -0.208 0.000 0.781 27 E CB 3.801 33.448 29.700 -0.089 0.000 1.261 27 E HN -0.498 7.397 8.360 -0.742 0.019 0.436 28 A N 0.441 123.289 122.820 0.047 0.000 2.328 28 A HA 0.200 4.690 4.320 0.127 -0.094 0.284 28 A C -0.568 176.984 177.584 -0.052 0.000 1.160 28 A CA -0.345 51.743 52.037 0.085 0.000 0.818 28 A CB 0.447 19.542 19.000 0.157 0.000 1.087 28 A HN 0.323 8.539 8.150 0.110 0.000 0.504 29 V N -2.882 116.960 119.914 -0.120 0.000 3.074 29 V HA 0.596 4.647 4.120 -0.115 0.000 0.314 29 V C -1.007 174.995 176.094 -0.154 0.000 1.117 29 V CA -3.353 58.845 62.300 -0.169 0.000 1.014 29 V CB 3.658 35.278 31.823 -0.338 0.000 1.057 29 V HN -0.498 7.624 8.190 -0.114 0.000 0.438 30 C N -2.330 116.856 119.300 -0.191 0.000 2.517 30 C HA 0.253 4.642 4.460 -0.117 0.000 0.357 30 C C 0.866 175.732 174.990 -0.207 0.000 1.485 30 C CA -1.906 57.001 59.018 -0.186 0.000 2.148 30 C CB 1.448 29.054 27.740 -0.223 0.000 2.019 30 C HN 0.353 8.452 8.230 -0.218 0.000 0.576 31 L N 1.021 122.148 121.223 -0.159 0.000 1.988 31 L HA -0.245 4.035 4.340 -0.100 0.000 0.207 31 L C 1.418 178.199 176.870 -0.148 0.000 1.071 31 L CA 3.549 58.317 54.840 -0.120 0.000 0.744 31 L CB 0.153 42.171 42.059 -0.069 0.000 0.893 31 L HN 0.525 8.676 8.230 -0.131 0.000 0.433 32 I N -2.233 118.220 120.570 -0.195 0.000 2.145 32 I HA -0.494 3.637 4.170 -0.066 0.000 0.244 32 I C 1.535 177.538 176.117 -0.189 0.000 1.075 32 I CA 2.952 64.149 61.300 -0.172 0.000 1.332 32 I CB -0.657 37.250 38.000 -0.154 0.000 1.033 32 I HN -0.534 7.558 8.210 -0.196 0.000 0.410 33 C N -1.560 117.512 119.300 -0.381 0.000 2.393 33 C HA -0.452 3.984 4.460 -0.039 0.000 0.276 33 C C 2.030 176.998 174.990 -0.037 0.000 1.215 33 C CA 3.800 62.710 59.018 -0.180 0.000 1.743 33 C CB -2.220 25.367 27.740 -0.256 0.000 2.044 33 C HN -0.711 7.152 8.230 -0.608 0.002 0.464 34 A N 0.092 122.831 122.820 -0.135 0.000 1.906 34 A HA -0.476 3.766 4.320 -0.129 0.000 0.222 34 A C 1.746 179.367 177.584 0.062 0.000 1.282 34 A CA 3.420 55.418 52.037 -0.065 0.000 0.675 34 A CB -1.264 17.698 19.000 -0.064 0.000 0.838 34 A HN -0.535 7.498 8.150 -0.196 0.000 0.469 35 I N -1.853 118.743 120.570 0.043 0.000 2.132 35 I HA -0.598 3.619 4.170 0.078 0.000 0.238 35 I C 2.579 178.770 176.117 0.123 0.000 1.012 35 I CA 3.692 65.039 61.300 0.078 0.000 1.288 35 I CB -0.556 37.478 38.000 0.057 0.000 0.997 35 I HN -0.550 7.661 8.210 0.002 0.000 0.402 36 S N -1.362 114.406 115.700 0.114 0.000 2.359 36 S HA -0.460 4.018 4.470 0.013 0.000 0.222 36 S C 1.853 176.500 174.600 0.078 0.000 1.038 36 S CA 3.959 62.203 58.200 0.072 0.000 1.051 36 S CB -0.290 62.945 63.200 0.057 0.000 0.944 36 S HN -0.398 7.975 8.310 0.106 0.000 0.433 37 H N 1.443 120.507 119.070 -0.011 0.000 2.254 37 H HA -0.307 4.163 4.556 -0.142 0.000 0.294 37 H C 2.962 178.309 175.328 0.032 0.000 1.071 37 H CA 3.369 59.410 56.048 -0.011 0.000 1.228 37 H CB 0.004 29.812 29.762 0.077 0.000 1.358 37 H HN -0.647 7.915 8.280 0.470 0.000 0.495 38 T N -3.807 110.872 114.554 0.208 0.000 2.792 38 T HA -0.462 3.967 4.350 0.130 0.000 0.268 38 T C 1.221 175.974 174.700 0.089 0.000 1.059 38 T CA 3.333 65.509 62.100 0.126 0.000 1.136 38 T CB -0.130 68.789 68.868 0.085 0.000 0.846 38 T HN 0.310 8.585 8.240 0.223 0.100 0.489 39 H N 0.382 119.458 119.070 0.011 0.000 2.415 39 H HA -0.022 4.531 4.556 -0.006 0.000 0.297 39 H C 1.224 176.518 175.328 -0.056 0.000 1.048 39 H CA 1.596 57.632 56.048 -0.019 0.000 1.365 39 H CB 0.475 30.223 29.762 -0.024 0.000 1.421 39 H HN -0.761 7.469 8.280 0.196 0.167 0.533 40 R N -1.959 118.571 120.500 0.050 0.000 2.325 40 R HA 0.007 4.340 4.340 -0.013 0.000 0.214 40 R C -0.912 175.341 176.300 -0.078 0.000 0.961 40 R CA -0.776 55.261 56.100 -0.105 0.000 1.086 40 R CB -0.367 29.695 30.300 -0.397 0.000 1.037 40 R HN -0.107 8.058 8.270 0.020 0.118 0.493 41 A N -3.754 119.079 122.820 0.022 0.000 2.914 41 A HA -0.364 3.995 4.320 0.065 0.000 0.280 41 A C -1.825 175.891 177.584 0.220 0.000 1.447 41 A CA 0.919 53.006 52.037 0.084 0.000 0.759 41 A CB -2.305 16.733 19.000 0.063 0.000 1.034 41 A HN -0.357 7.692 8.150 0.029 0.118 0.529 42 H N -0.932 118.174 119.070 0.061 0.000 2.459 42 H HA 0.111 4.705 4.556 0.064 0.000 0.332 42 H C -0.685 174.702 175.328 0.100 0.000 1.094 42 H CA -2.047 54.052 56.048 0.084 0.000 1.224 42 H CB 2.084 31.921 29.762 0.125 0.000 1.449 42 H HN -0.583 7.825 8.280 0.214 0.000 0.484 43 T N 6.062 120.715 114.554 0.164 0.000 2.834 43 T HA -0.046 4.390 4.350 0.144 0.000 0.298 43 T C -1.404 173.401 174.700 0.174 0.000 0.966 43 T CA 1.325 63.523 62.100 0.164 0.000 1.141 43 T CB -0.043 68.927 68.868 0.170 0.000 0.905 43 T HN 0.458 8.756 8.240 0.097 0.000 0.535 44 V N 6.685 126.687 119.914 0.146 0.000 2.623 44 V HA 0.620 4.959 4.120 0.031 -0.201 0.304 44 V C -1.300 174.855 176.094 0.101 0.000 1.054 44 V CA -1.604 60.741 62.300 0.075 0.000 0.882 44 V CB 3.023 34.850 31.823 0.007 0.000 1.002 44 V HN 0.175 8.449 8.190 0.140 0.000 0.424 45 V N 1.996 121.971 119.914 0.102 0.000 2.962 45 V HA 0.714 4.888 4.120 0.090 0.000 0.313 45 V C -2.396 173.732 176.094 0.057 0.000 1.099 45 V CA -4.333 58.029 62.300 0.104 0.000 0.971 45 V CB 2.988 34.922 31.823 0.184 0.000 1.028 45 V HN 0.308 8.542 8.190 0.073 0.000 0.430 46 P HA 0.174 4.805 4.420 0.011 -0.204 0.271 46 P C -0.357 176.946 177.300 0.004 0.000 1.216 46 P CA -0.718 62.392 63.100 0.017 0.000 0.771 46 P CB 0.692 32.400 31.700 0.013 0.000 0.864 47 L N 2.973 124.190 121.223 -0.009 0.000 2.022 47 L HA -0.224 4.078 4.340 -0.063 0.000 0.204 47 L C 1.576 178.427 176.870 -0.032 0.000 1.076 47 L CA 2.397 57.214 54.840 -0.038 0.000 0.749 47 L CB 0.022 42.055 42.059 -0.044 0.000 0.903 47 L HN -0.130 8.098 8.230 -0.003 0.000 0.439 48 S N -1.077 114.611 115.700 -0.021 0.000 2.444 48 S HA -0.289 4.168 4.470 -0.021 0.000 0.244 48 S C 0.720 175.313 174.600 -0.012 0.000 1.025 48 S CA 1.569 59.758 58.200 -0.017 0.000 0.995 48 S CB 0.248 63.442 63.200 -0.011 0.000 0.781 48 S HN 0.004 8.303 8.310 -0.018 0.000 0.496 49 G N 0.967 109.763 108.800 -0.008 0.000 2.396 49 G HA2 -0.194 3.767 3.960 0.002 0.000 0.254 49 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.254 49 G C -3.066 171.837 174.900 0.005 0.000 1.248 49 G CA -0.844 44.255 45.100 -0.001 0.000 1.033 49 G HN -0.233 7.998 8.290 -0.008 0.054 0.502 50 P HA 0.218 4.644 4.420 0.011 0.000 0.271 50 P C -1.469 175.834 177.300 0.005 0.000 1.218 50 P CA -0.131 62.974 63.100 0.008 0.000 0.780 50 P CB 0.538 32.243 31.700 0.009 0.000 0.901 51 S N 0.648 116.351 115.700 0.005 0.000 2.651 51 S HA 0.183 4.655 4.470 0.003 0.000 0.279 51 S C 0.250 174.852 174.600 0.004 0.000 1.148 51 S CA -0.523 57.679 58.200 0.004 0.000 0.837 51 S CB 1.970 65.171 63.200 0.003 0.000 1.138 51 S HN -0.245 8.069 8.310 0.007 0.000 0.478 52 S N 1.896 117.598 115.700 0.003 0.000 2.351 52 S HA -0.140 4.333 4.470 0.004 0.000 0.220 52 S C 0.647 175.249 174.600 0.004 0.000 1.035 52 S CA 0.736 58.938 58.200 0.003 0.000 1.031 52 S CB 0.144 63.346 63.200 0.003 0.000 0.928 52 S HN 0.133 8.445 8.310 0.003 0.000 0.433 53 G N 0.000 108.802 108.800 0.004 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.963 3.960 0.004 0.000 0.000 53 G CA 0.000 45.102 45.100 0.004 0.000 0.000 53 G HN 0.000 8.292 8.290 0.003 0.000 0.000