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 1twf_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.594 177.584 0.016 0.000 1.274 25 A CA 0.000 52.044 52.037 0.013 0.000 0.836 25 A CB 0.000 19.006 19.000 0.011 0.000 0.831 26 T N -1.067 113.496 114.554 0.014 0.000 0.541 26 T HA 0.058 4.408 4.350 -0.000 0.000 0.774 26 T C -0.201 174.513 174.700 0.022 0.000 0.992 26 T CA 1.168 63.278 62.100 0.017 0.000 4.077 26 T CB -0.992 67.888 68.868 0.021 0.000 2.303 26 T HN 2.282 nan 8.240 nan 0.000 0.398 27 L N -2.635 118.603 121.223 0.024 0.000 2.348 27 L HA 0.465 4.805 4.340 -0.000 0.000 0.263 27 L C 0.859 177.748 176.870 0.030 0.000 1.434 27 L CA -1.054 53.806 54.840 0.033 0.000 0.801 27 L CB 0.232 42.304 42.059 0.022 0.000 0.954 27 L HN 0.583 nan 8.230 nan 0.000 0.521 28 K N 0.404 120.843 120.400 0.065 0.000 1.977 28 K HA -0.033 4.287 4.320 -0.000 0.000 0.218 28 K C -0.150 176.420 176.600 -0.050 0.000 1.051 28 K CA 2.027 58.344 56.287 0.051 0.000 0.953 28 K CB -0.178 32.459 32.500 0.228 0.000 0.727 28 K HN 0.368 nan 8.250 nan 0.000 0.445 29 Y N -0.538 119.767 120.300 0.009 0.000 2.534 29 Y HA 0.465 5.015 4.550 -0.000 0.000 0.329 29 Y C 0.199 176.106 175.900 0.011 0.000 1.154 29 Y CA -1.009 57.097 58.100 0.010 0.000 1.192 29 Y CB 1.136 39.603 38.460 0.011 0.000 1.275 29 Y HN -0.064 nan 8.280 nan 0.000 0.491 30 I N 0.948 121.611 120.570 0.154 0.000 2.689 30 I HA 0.333 4.503 4.170 -0.000 0.000 0.299 30 I C -0.905 175.270 176.117 0.098 0.000 1.059 30 I CA -0.914 60.442 61.300 0.093 0.000 1.055 30 I CB 1.997 40.023 38.000 0.044 0.000 1.243 30 I HN 0.557 nan 8.210 nan 0.000 0.425 31 C N 3.553 122.898 119.300 0.076 0.000 2.466 31 C HA 0.589 5.049 4.460 -0.000 0.000 0.379 31 C C 1.784 176.801 174.990 0.045 0.000 1.251 31 C CA 0.016 59.077 59.018 0.072 0.000 2.263 31 C CB 0.735 28.522 27.740 0.078 0.000 2.511 31 C HN 0.988 nan 8.230 nan 0.000 0.573 32 A N 3.360 126.197 122.820 0.029 0.000 1.858 32 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 32 A C 2.048 179.608 177.584 -0.040 0.000 1.190 32 A CA 1.980 54.009 52.037 -0.013 0.000 0.617 32 A CB -0.468 18.508 19.000 -0.041 0.000 0.827 32 A HN 0.974 nan 8.150 nan 0.000 0.443 33 E N -1.119 119.044 120.200 -0.062 0.000 2.052 33 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 33 E C 2.132 178.740 176.600 0.013 0.000 0.958 33 E CA 0.851 57.214 56.400 -0.062 0.000 0.835 33 E CB -0.158 29.434 29.700 -0.180 0.000 0.811 33 E HN 0.790 nan 8.360 nan 0.000 0.462 34 C N 0.450 119.790 119.300 0.066 0.000 2.466 34 C HA 0.160 4.620 4.460 -0.000 0.000 0.283 34 C C 1.375 176.389 174.990 0.041 0.000 1.472 34 C CA -0.134 58.920 59.018 0.061 0.000 1.765 34 C CB -0.865 26.922 27.740 0.079 0.000 1.724 34 C HN 0.274 nan 8.230 nan 0.000 0.560 35 S N 0.681 116.403 115.700 0.036 0.000 3.319 35 S HA -0.196 4.274 4.470 -0.000 0.000 0.319 35 S C 0.499 175.119 174.600 0.034 0.000 1.236 35 S CA 1.034 59.251 58.200 0.029 0.000 0.964 35 S CB -2.124 61.087 63.200 0.019 0.000 1.040 35 S HN 1.277 nan 8.310 nan 0.000 0.620 36 S N 0.989 116.714 115.700 0.041 0.000 2.505 36 S HA 0.426 4.896 4.470 -0.000 0.000 0.276 36 S C -0.118 174.509 174.600 0.045 0.000 1.274 36 S CA -0.728 57.495 58.200 0.038 0.000 1.053 36 S CB 0.674 63.896 63.200 0.037 0.000 0.919 36 S HN 0.348 nan 8.310 nan 0.000 0.490 37 K N 2.286 122.711 120.400 0.042 0.000 2.472 37 K HA 0.206 4.526 4.320 -0.000 0.000 0.280 37 K C -0.226 176.409 176.600 0.059 0.000 1.028 37 K CA -0.052 56.266 56.287 0.052 0.000 1.045 37 K CB 0.227 32.752 32.500 0.042 0.000 0.902 37 K HN 0.630 nan 8.250 nan 0.000 0.478 38 L N 1.243 122.517 121.223 0.085 0.000 2.260 38 L HA 0.580 4.920 4.340 -0.000 0.000 0.265 38 L C -0.802 176.129 176.870 0.102 0.000 1.015 38 L CA -0.285 54.598 54.840 0.072 0.000 0.826 38 L CB 2.205 44.298 42.059 0.058 0.000 1.373 38 L HN 0.614 nan 8.230 nan 0.000 0.450 39 S N 1.228 116.960 115.700 0.053 0.000 2.240 39 S HA 0.537 5.007 4.470 -0.000 0.000 0.281 39 S C -1.662 172.933 174.600 -0.007 0.000 0.842 39 S CA -0.550 57.691 58.200 0.068 0.000 0.942 39 S CB -0.173 63.082 63.200 0.091 0.000 1.241 39 S HN 0.599 nan 8.310 nan 0.000 0.407 40 L N 3.076 124.248 121.223 -0.084 0.000 2.568 40 L HA 0.668 5.008 4.340 -0.000 0.000 0.257 40 L C 0.562 177.364 176.870 -0.114 0.000 1.024 40 L CA -0.788 54.001 54.840 -0.085 0.000 0.854 40 L CB 2.398 44.401 42.059 -0.092 0.000 1.460 40 L HN 0.679 nan 8.230 nan 0.000 0.409 41 S N 0.105 115.765 115.700 -0.068 0.000 2.626 41 S HA 0.578 5.048 4.470 -0.000 0.000 0.243 41 S C 0.134 174.698 174.600 -0.061 0.000 1.116 41 S CA -0.746 57.422 58.200 -0.054 0.000 1.089 41 S CB 0.420 63.608 63.200 -0.019 0.000 1.180 41 S HN 0.504 nan 8.310 nan 0.000 0.523 42 R N 0.369 120.847 120.500 -0.036 0.000 2.637 42 R HA 0.541 4.881 4.340 -0.000 0.000 0.269 42 R C 0.562 176.845 176.300 -0.029 0.000 1.089 42 R CA 0.793 56.874 56.100 -0.031 0.000 1.177 42 R CB -0.150 30.140 30.300 -0.017 0.000 1.091 42 R HN 0.834 nan 8.270 nan 0.000 0.540 43 T N -0.810 113.728 114.554 -0.027 0.000 8.985 43 T HA -0.173 4.177 4.350 -0.000 0.000 0.339 43 T C 0.240 174.924 174.700 -0.028 0.000 1.929 43 T CA 1.795 63.881 62.100 -0.023 0.000 2.929 43 T CB -0.949 67.909 68.868 -0.017 0.000 2.454 43 T HN 0.737 nan 8.240 nan 0.000 1.140 44 D N 1.733 122.110 120.400 -0.038 0.000 2.323 44 D HA 0.458 5.098 4.640 -0.000 0.000 0.239 44 D C 1.313 177.584 176.300 -0.048 0.000 1.129 44 D CA 0.969 54.943 54.000 -0.043 0.000 0.865 44 D CB -0.282 40.484 40.800 -0.056 0.000 0.913 44 D HN 0.982 nan 8.370 nan 0.000 0.517 45 A N -0.427 122.368 122.820 -0.041 0.000 6.226 45 A HA -0.259 4.061 4.320 -0.000 0.000 0.254 45 A C 0.309 177.862 177.584 -0.052 0.000 2.160 45 A CA 0.585 52.600 52.037 -0.038 0.000 0.705 45 A CB -0.672 18.310 19.000 -0.031 0.000 1.036 45 A HN 0.254 nan 8.150 nan 0.000 0.366 46 V N 0.556 120.445 119.914 -0.042 0.000 2.724 46 V HA 0.390 4.510 4.120 -0.000 0.000 0.341 46 V C 0.470 176.548 176.094 -0.027 0.000 1.254 46 V CA 0.445 62.717 62.300 -0.047 0.000 1.261 46 V CB -0.374 31.430 31.823 -0.032 0.000 1.445 46 V HN 0.814 nan 8.190 nan 0.000 0.652 47 R N -0.306 120.176 120.500 -0.029 0.000 3.084 47 R HA 0.828 5.168 4.340 -0.000 0.000 0.234 47 R C -0.744 175.549 176.300 -0.011 0.000 1.433 47 R CA -0.498 55.595 56.100 -0.012 0.000 1.053 47 R CB 1.619 31.908 30.300 -0.019 0.000 1.449 47 R HN 0.385 nan 8.270 nan 0.000 0.505 48 C N -0.227 119.072 119.300 -0.001 0.000 3.161 48 C HA 0.537 4.997 4.460 -0.000 0.000 0.330 48 C C -1.150 173.836 174.990 -0.006 0.000 1.396 48 C CA -0.723 58.300 59.018 0.007 0.000 1.536 48 C CB 1.757 29.521 27.740 0.040 0.000 1.978 48 C HN 0.497 nan 8.230 nan 0.000 0.454 49 K N 1.816 122.216 120.400 0.001 0.000 2.205 49 K HA 0.325 4.645 4.320 -0.000 0.000 0.279 49 K C 0.376 176.970 176.600 -0.010 0.000 1.027 49 K CA 0.769 57.053 56.287 -0.006 0.000 0.932 49 K CB 0.999 33.499 32.500 -0.000 0.000 1.032 49 K HN 0.874 nan 8.250 nan 0.000 0.466 50 D N -0.100 120.286 120.400 -0.022 0.000 3.587 50 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 50 D C -0.467 175.796 176.300 -0.061 0.000 1.393 50 D CA 1.868 55.850 54.000 -0.030 0.000 2.278 50 D CB -0.833 39.959 40.800 -0.013 0.000 1.271 50 D HN 0.601 nan 8.370 nan 0.000 0.427 51 C N 1.511 120.772 119.300 -0.066 0.000 2.373 51 C HA 0.617 5.077 4.460 -0.000 0.000 0.354 51 C C 1.977 176.834 174.990 -0.221 0.000 1.249 51 C CA -0.089 58.825 59.018 -0.174 0.000 1.784 51 C CB 0.308 28.029 27.740 -0.032 0.000 2.408 51 C HN 0.550 nan 8.230 nan 0.000 0.542 52 G N 2.110 110.724 108.800 -0.311 0.000 3.061 52 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.208 52 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.208 52 G C 0.514 175.318 174.900 -0.159 0.000 1.175 52 G CA 0.005 44.989 45.100 -0.193 0.000 0.812 52 G HN 0.845 nan 8.290 nan 0.000 0.523 53 H N 0.196 119.267 119.070 0.001 0.000 2.871 53 H HA 0.183 4.739 4.556 -0.000 0.000 0.355 53 H C 0.307 175.637 175.328 0.002 0.000 1.092 53 H CA 0.345 56.396 56.048 0.004 0.000 1.420 53 H CB 0.820 30.587 29.762 0.007 0.000 1.400 53 H HN 0.107 nan 8.280 nan 0.000 0.604 54 R N 2.885 123.464 120.500 0.133 0.000 3.026 54 R HA 0.281 4.621 4.340 -0.000 0.000 0.317 54 R C 0.524 176.860 176.300 0.061 0.000 1.278 54 R CA 0.014 56.155 56.100 0.068 0.000 1.407 54 R CB 0.245 30.570 30.300 0.040 0.000 1.368 54 R HN 0.541 nan 8.270 nan 0.000 0.612 55 I N -0.276 120.336 120.570 0.070 0.000 3.744 55 I HA 0.211 4.381 4.170 -0.000 0.000 0.240 55 I C -0.048 176.111 176.117 0.069 0.000 1.096 55 I CA -0.262 61.069 61.300 0.053 0.000 1.558 55 I CB 0.241 38.258 38.000 0.029 0.000 1.531 55 I HN 0.108 nan 8.210 nan 0.000 0.459 56 L N 1.926 123.197 121.223 0.081 0.000 0.626 56 L HA -0.173 4.167 4.340 -0.000 0.000 0.357 56 L C -1.192 175.763 176.870 0.141 0.000 1.004 56 L CA 0.000 54.918 54.840 0.130 0.000 1.223 56 L CB -0.825 41.328 42.059 0.155 0.000 0.120 56 L HN 0.202 nan 8.230 nan 0.000 0.114 57 L N 3.202 124.504 121.223 0.132 0.000 2.362 57 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 57 L C 1.111 177.967 176.870 -0.023 0.000 1.002 57 L CA -0.956 53.919 54.840 0.058 0.000 0.818 57 L CB 1.719 43.792 42.059 0.024 0.000 1.298 57 L HN 0.564 nan 8.230 nan 0.000 0.420 58 K N 2.210 122.539 120.400 -0.119 0.000 2.286 58 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 58 K C 0.373 176.812 176.600 -0.268 0.000 1.045 58 K CA 0.978 57.077 56.287 -0.314 0.000 0.935 58 K CB -0.194 32.181 32.500 -0.208 0.000 0.737 58 K HN 0.824 nan 8.250 nan 0.000 0.460 59 A N 1.107 123.848 122.820 -0.133 0.000 2.416 59 A HA -0.216 4.104 4.320 -0.000 0.000 0.679 59 A C 0.038 177.575 177.584 -0.079 0.000 0.152 59 A CA 0.674 52.658 52.037 -0.089 0.000 0.074 59 A CB -1.019 17.927 19.000 -0.091 0.000 3.935 59 A HN 0.502 nan 8.150 nan 0.000 0.542 60 R N 2.152 122.626 120.500 -0.043 0.000 2.638 60 R HA 0.285 4.625 4.340 -0.000 0.000 0.268 60 R C 1.142 177.424 176.300 -0.030 0.000 1.006 60 R CA 0.830 56.913 56.100 -0.027 0.000 1.088 60 R CB 0.202 30.498 30.300 -0.006 0.000 0.950 60 R HN 1.306 nan 8.270 nan 0.000 0.419 61 T N 1.620 116.158 114.554 -0.026 0.000 2.766 61 T HA 0.121 4.471 4.350 -0.000 0.000 0.295 61 T C 0.783 175.476 174.700 -0.012 0.000 1.024 61 T CA -0.555 61.530 62.100 -0.024 0.000 1.018 61 T CB 0.794 69.648 68.868 -0.023 0.000 1.002 61 T HN 0.548 nan 8.240 nan 0.000 0.532 62 K N -0.090 120.303 120.400 -0.011 0.000 2.137 62 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 62 K C 1.024 177.622 176.600 -0.004 0.000 1.052 62 K CA 0.387 56.671 56.287 -0.005 0.000 0.961 62 K CB -0.143 32.354 32.500 -0.005 0.000 0.741 62 K HN 0.657 nan 8.250 nan 0.000 0.452 63 R N 2.233 122.728 120.500 -0.009 0.000 2.633 63 R HA -0.022 4.318 4.340 -0.000 0.000 0.357 63 R C -0.332 175.962 176.300 -0.011 0.000 0.923 63 R CA -0.028 56.065 56.100 -0.012 0.000 1.046 63 R CB -0.736 29.553 30.300 -0.019 0.000 0.924 63 R HN 0.086 nan 8.270 nan 0.000 0.413 64 L N 3.846 125.066 121.223 -0.005 0.000 2.578 64 L HA -0.036 4.304 4.340 -0.000 0.000 0.279 64 L C -0.180 176.680 176.870 -0.017 0.000 1.227 64 L CA 0.026 54.868 54.840 0.004 0.000 0.900 64 L CB 0.691 42.756 42.059 0.009 0.000 1.144 64 L HN 0.461 nan 8.230 nan 0.000 0.496 65 V N 5.027 124.940 119.914 -0.001 0.000 2.439 65 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 65 V C 0.080 176.096 176.094 -0.129 0.000 1.039 65 V CA -0.541 61.702 62.300 -0.095 0.000 0.913 65 V CB 1.354 33.140 31.823 -0.062 0.000 0.983 65 V HN 0.749 nan 8.190 nan 0.000 0.460 66 Q N 2.356 121.989 119.800 -0.278 0.000 2.214 66 Q HA 0.680 5.020 4.340 -0.000 0.000 0.251 66 Q C -1.733 173.985 176.000 -0.471 0.000 0.936 66 Q CA -0.439 55.245 55.803 -0.199 0.000 0.894 66 Q CB 1.608 30.271 28.738 -0.124 0.000 1.252 66 Q HN 0.660 nan 8.270 nan 0.000 0.448 67 F N 0.718 120.665 119.950 -0.005 0.000 2.588 67 F HA 0.294 4.821 4.527 -0.000 0.000 0.310 67 F C -0.708 175.089 175.800 -0.004 0.000 1.082 67 F CA -0.993 57.005 58.000 -0.004 0.000 0.929 67 F CB 1.979 40.977 39.000 -0.005 0.000 1.254 67 F HN 0.451 nan 8.300 nan 0.000 0.455 68 E N 1.044 121.359 120.200 0.192 0.000 2.194 68 E HA 0.456 4.806 4.350 -0.000 0.000 0.284 68 E C -0.064 176.606 176.600 0.116 0.000 1.035 68 E CA -0.334 56.132 56.400 0.108 0.000 0.836 68 E CB 1.230 30.972 29.700 0.071 0.000 1.070 68 E HN 0.604 nan 8.360 nan 0.000 0.401 69 A N 4.960 127.828 122.820 0.080 0.000 2.324 69 A HA 0.019 4.339 4.320 -0.000 0.000 0.240 69 A C 0.219 177.824 177.584 0.034 0.000 1.347 69 A CA 0.109 52.177 52.037 0.052 0.000 1.036 69 A CB -0.357 18.665 19.000 0.037 0.000 0.917 69 A HN 0.394 nan 8.150 nan 0.000 0.519 70 R N 0.000 120.525 120.500 0.041 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.117 56.100 0.028 0.000 0.921 70 R CB 0.000 30.316 30.300 0.027 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535