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 3gto_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 4.320 4.320 -0.000 0.000 0.244 25 A C 0.000 177.583 177.584 -0.002 0.000 1.274 25 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 25 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 26 T N -0.189 114.361 114.554 -0.006 0.000 5.266 26 T HA -0.132 4.213 4.350 -0.008 0.000 0.266 26 T C 0.124 174.821 174.700 -0.006 0.000 2.216 26 T CA 0.893 62.990 62.100 -0.006 0.000 3.802 26 T CB -2.604 66.264 68.868 0.001 0.000 0.227 26 T HN 1.888 10.127 8.240 -0.000 0.000 1.117 27 L N -0.900 120.317 121.223 -0.011 0.000 2.371 27 L HA 0.684 5.019 4.340 -0.008 0.000 0.272 27 L C 1.074 177.917 176.870 -0.045 0.000 1.124 27 L CA -0.537 54.297 54.840 -0.010 0.000 0.816 27 L CB 0.791 42.849 42.059 -0.003 0.000 1.129 27 L HN -0.134 8.096 8.230 -0.000 0.000 0.448 28 K N 1.691 122.068 120.400 -0.039 0.000 2.436 28 K HA 0.279 4.594 4.320 -0.008 0.000 0.198 28 K C -0.657 175.675 176.600 -0.446 0.000 1.174 28 K CA 0.231 56.408 56.287 -0.182 0.000 0.951 28 K CB 0.657 33.126 32.500 -0.052 0.000 1.040 28 K HN 0.610 8.860 8.250 -0.000 0.000 0.536 29 Y N -0.477 119.828 120.300 0.008 0.000 2.670 29 Y HA 0.489 5.035 4.550 -0.006 0.000 0.334 29 Y C -0.853 175.053 175.900 0.010 0.000 1.185 29 Y CA -1.053 57.052 58.100 0.009 0.000 1.053 29 Y CB 1.937 40.403 38.460 0.009 0.000 1.298 29 Y HN -0.253 8.027 8.280 -0.000 0.000 0.459 30 I N 1.685 122.378 120.570 0.205 0.000 2.649 30 I HA 0.266 4.431 4.170 -0.008 0.000 0.289 30 I C -0.748 175.430 176.117 0.103 0.000 1.222 30 I CA -0.788 60.581 61.300 0.114 0.000 1.046 30 I CB 1.568 39.610 38.000 0.070 0.000 1.272 30 I HN 0.805 9.015 8.210 -0.000 0.000 0.425 31 C N 3.801 123.147 119.300 0.076 0.000 2.649 31 C HA 0.660 5.116 4.460 -0.008 0.000 0.377 31 C C 1.823 176.847 174.990 0.056 0.000 1.321 31 C CA 0.369 59.426 59.018 0.064 0.000 2.368 31 C CB 1.040 28.815 27.740 0.059 0.000 2.597 31 C HN 0.975 9.205 8.230 -0.000 0.000 0.678 32 A N 1.102 123.952 122.820 0.051 0.000 1.898 32 A HA 0.021 4.336 4.320 -0.008 0.000 0.214 32 A C 2.133 179.732 177.584 0.025 0.000 1.183 32 A CA 1.568 53.625 52.037 0.033 0.000 0.622 32 A CB -0.648 18.363 19.000 0.018 0.000 0.824 32 A HN 0.974 9.124 8.150 -0.000 0.000 0.444 33 E N -0.791 119.428 120.200 0.031 0.000 2.051 33 E HA -0.127 4.219 4.350 -0.008 0.000 0.189 33 E C 2.142 178.759 176.600 0.029 0.000 0.979 33 E CA 1.533 57.947 56.400 0.023 0.000 0.803 33 E CB -0.163 29.557 29.700 0.033 0.000 0.761 33 E HN 0.878 9.238 8.360 -0.000 0.000 0.451 34 C N -2.003 117.320 119.300 0.039 0.000 2.464 34 C HA 0.386 4.842 4.460 -0.008 0.000 0.348 34 C C 0.516 175.522 174.990 0.028 0.000 1.367 34 C CA -0.482 58.555 59.018 0.032 0.000 2.012 34 C CB 0.358 28.119 27.740 0.035 0.000 2.434 34 C HN 0.078 8.308 8.230 -0.000 0.000 0.536 35 S N 0.602 116.322 115.700 0.033 0.000 3.956 35 S HA -0.003 4.462 4.470 -0.008 0.000 0.685 35 S C -0.532 174.087 174.600 0.031 0.000 0.569 35 S CA 0.580 58.799 58.200 0.032 0.000 1.348 35 S CB -1.606 61.609 63.200 0.025 0.000 0.726 35 S HN 1.042 9.352 8.310 -0.000 0.000 0.895 36 S N 1.375 117.097 115.700 0.037 0.000 2.456 36 S HA 0.424 4.889 4.470 -0.008 0.000 0.316 36 S C 0.408 175.035 174.600 0.044 0.000 1.089 36 S CA -0.866 57.354 58.200 0.035 0.000 1.101 36 S CB 0.614 63.832 63.200 0.031 0.000 0.995 36 S HN 0.439 8.749 8.310 -0.000 0.000 0.468 37 K N 4.065 124.488 120.400 0.038 0.000 3.387 37 K HA 0.067 4.382 4.320 -0.008 0.000 0.300 37 K C -0.099 176.536 176.600 0.058 0.000 0.980 37 K CA -0.022 56.291 56.287 0.044 0.000 1.098 37 K CB -0.655 31.863 32.500 0.030 0.000 1.227 37 K HN 0.509 8.759 8.250 -0.000 0.000 0.367 38 L N 0.202 121.469 121.223 0.074 0.000 2.483 38 L HA -0.082 4.253 4.340 -0.008 0.000 0.277 38 L C 0.946 177.898 176.870 0.135 0.000 1.248 38 L CA 0.925 55.815 54.840 0.083 0.000 0.825 38 L CB 0.709 42.809 42.059 0.068 0.000 1.096 38 L HN 0.146 8.376 8.230 -0.000 0.000 0.512 39 S N 1.304 117.078 115.700 0.124 0.000 2.640 39 S HA 0.359 4.825 4.470 -0.008 0.000 0.163 39 S C -0.747 173.923 174.600 0.117 0.000 0.936 39 S CA -0.606 57.701 58.200 0.178 0.000 1.081 39 S CB -0.401 62.869 63.200 0.117 0.000 1.720 39 S HN 0.398 8.708 8.310 -0.000 0.000 0.488 40 L N 2.503 123.765 121.223 0.064 0.000 2.439 40 L HA 0.681 5.017 4.340 -0.008 0.000 0.259 40 L C 0.867 177.748 176.870 0.018 0.000 1.129 40 L CA -0.372 54.479 54.840 0.019 0.000 0.803 40 L CB 1.581 43.629 42.059 -0.020 0.000 1.161 40 L HN 0.612 8.842 8.230 -0.000 0.000 0.462 41 S N 0.070 115.777 115.700 0.012 0.000 2.681 41 S HA 0.620 5.086 4.470 -0.008 0.000 0.299 41 S C -0.478 174.121 174.600 -0.002 0.000 1.113 41 S CA -1.108 57.104 58.200 0.019 0.000 1.013 41 S CB 1.550 64.764 63.200 0.023 0.000 1.076 41 S HN 0.561 8.871 8.310 -0.000 0.000 0.534 42 R N 0.524 121.027 120.500 0.006 0.000 2.698 42 R HA 0.409 4.744 4.340 -0.008 0.000 0.266 42 R C 0.121 176.418 176.300 -0.004 0.000 1.026 42 R CA 0.661 56.759 56.100 -0.003 0.000 1.102 42 R CB -1.372 28.931 30.300 0.006 0.000 0.978 42 R HN 0.834 9.104 8.270 -0.000 0.000 0.436 43 T N -0.089 114.459 114.554 -0.009 0.000 4.466 43 T HA -0.123 4.222 4.350 -0.008 0.000 0.322 43 T C -0.209 174.483 174.700 -0.014 0.000 0.836 43 T CA 1.267 63.362 62.100 -0.010 0.000 2.023 43 T CB -1.409 67.456 68.868 -0.005 0.000 1.915 43 T HN 0.878 9.118 8.240 -0.000 0.000 0.947 44 D N -1.626 118.760 120.400 -0.023 0.000 2.345 44 D HA 0.510 5.145 4.640 -0.008 0.000 0.290 44 D C 1.592 177.866 176.300 -0.043 0.000 1.107 44 D CA 1.241 55.223 54.000 -0.031 0.000 0.836 44 D CB 0.288 41.069 40.800 -0.032 0.000 1.406 44 D HN 0.600 8.970 8.370 -0.000 0.000 0.532 45 A N -0.517 122.274 122.820 -0.047 0.000 2.071 45 A HA -0.330 3.986 4.320 -0.008 0.000 0.352 45 A C 0.835 178.368 177.584 -0.084 0.000 1.707 45 A CA 2.766 54.770 52.037 -0.055 0.000 1.053 45 A CB -1.433 17.544 19.000 -0.038 0.000 1.473 45 A HN 0.488 8.638 8.150 -0.000 0.000 0.701 46 V N -3.361 116.508 119.914 -0.075 0.000 3.247 46 V HA 0.867 4.983 4.120 -0.008 0.000 0.310 46 V C 0.499 176.550 176.094 -0.071 0.000 1.409 46 V CA 0.032 62.280 62.300 -0.086 0.000 1.013 46 V CB 0.896 32.684 31.823 -0.058 0.000 1.118 46 V HN 1.647 9.837 8.190 -0.000 0.000 0.480 47 R N -1.492 118.974 120.500 -0.056 0.000 0.981 47 R HA -0.102 4.233 4.340 -0.008 0.000 0.433 47 R C -0.479 175.797 176.300 -0.040 0.000 1.362 47 R CA 0.567 56.641 56.100 -0.043 0.000 1.069 47 R CB -1.261 29.013 30.300 -0.043 0.000 3.202 47 R HN 1.150 9.420 8.270 -0.000 0.000 0.525 48 C N 1.893 121.177 119.300 -0.028 0.000 2.425 48 C HA 0.605 5.061 4.460 -0.008 0.000 0.330 48 C C -0.481 174.499 174.990 -0.017 0.000 2.590 48 C CA -0.296 58.714 59.018 -0.014 0.000 1.822 48 C CB 0.547 28.287 27.740 -0.000 0.000 1.989 48 C HN 0.611 8.841 8.230 -0.000 0.000 0.437 49 K N 2.022 122.417 120.400 -0.008 0.000 2.616 49 K HA 0.222 4.538 4.320 -0.008 0.000 0.241 49 K C -0.716 175.878 176.600 -0.010 0.000 0.961 49 K CA -0.036 56.246 56.287 -0.010 0.000 0.942 49 K CB 0.903 33.403 32.500 -0.001 0.000 1.153 49 K HN 0.792 9.042 8.250 -0.000 0.000 0.452 50 D N 1.231 121.619 120.400 -0.021 0.000 2.723 50 D HA -0.194 4.442 4.640 -0.008 0.000 0.236 50 D C 0.288 176.573 176.300 -0.024 0.000 1.138 50 D CA 1.122 55.108 54.000 -0.023 0.000 0.676 50 D CB -0.965 39.827 40.800 -0.013 0.000 1.069 50 D HN 0.755 9.125 8.370 -0.000 0.000 0.430 51 C N -2.351 116.925 119.300 -0.040 0.000 4.635 51 C HA 0.548 5.003 4.460 -0.008 0.000 0.400 51 C C 2.150 177.065 174.990 -0.124 0.000 1.766 51 C CA 1.202 60.197 59.018 -0.040 0.000 1.939 51 C CB 0.095 27.844 27.740 0.014 0.000 3.009 51 C HN 0.944 9.174 8.230 -0.000 0.000 0.621 52 G N 1.608 110.333 108.800 -0.125 0.000 5.359 52 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.333 52 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.333 52 G C 0.015 174.836 174.900 -0.132 0.000 1.365 52 G CA 0.802 45.793 45.100 -0.182 0.000 1.008 52 G HN 1.006 9.296 8.290 -0.000 0.000 0.816 53 H N 2.769 121.835 119.070 -0.006 0.000 3.211 53 H HA 0.032 4.583 4.556 -0.008 0.000 0.246 53 H C 1.620 176.941 175.328 -0.011 0.000 0.802 53 H CA 1.214 57.258 56.048 -0.007 0.000 1.421 53 H CB -0.014 29.746 29.762 -0.002 0.000 1.432 53 H HN 0.580 8.860 8.280 -0.000 0.000 0.503 54 R N 3.851 124.405 120.500 0.091 0.000 2.500 54 R HA -0.014 4.321 4.340 -0.008 0.000 0.212 54 R C 1.767 178.086 176.300 0.031 0.000 1.330 54 R CA 0.109 56.230 56.100 0.033 0.000 1.262 54 R CB -0.435 29.874 30.300 0.015 0.000 0.998 54 R HN 0.603 8.873 8.270 -0.000 0.000 0.484 55 I N -1.662 118.942 120.570 0.055 0.000 2.265 55 I HA -0.014 4.151 4.170 -0.008 0.000 0.225 55 I C 0.652 176.786 176.117 0.029 0.000 1.061 55 I CA 0.120 61.442 61.300 0.037 0.000 1.357 55 I CB -0.462 37.559 38.000 0.035 0.000 1.150 55 I HN 0.042 8.252 8.210 -0.000 0.000 0.402 56 L N 0.822 122.071 121.223 0.042 0.000 1.096 56 L HA -0.120 4.215 4.340 -0.008 0.000 0.399 56 L C -1.010 175.924 176.870 0.107 0.000 1.003 56 L CA -0.055 54.822 54.840 0.061 0.000 1.217 56 L CB -0.629 41.429 42.059 -0.001 0.000 0.817 56 L HN 0.388 8.618 8.230 -0.000 0.000 0.447 57 L N 3.520 124.829 121.223 0.144 0.000 2.319 57 L HA 0.497 4.832 4.340 -0.008 0.000 0.267 57 L C 0.698 177.668 176.870 0.168 0.000 1.011 57 L CA -0.690 54.231 54.840 0.134 0.000 0.818 57 L CB 1.864 43.968 42.059 0.075 0.000 1.316 57 L HN 0.493 8.723 8.230 -0.000 0.000 0.432 58 K N 1.372 121.820 120.400 0.080 0.000 2.684 58 K HA 0.312 4.627 4.320 -0.008 0.000 0.215 58 K C 0.647 177.176 176.600 -0.119 0.000 1.073 58 K CA 0.671 56.916 56.287 -0.070 0.000 1.197 58 K CB 0.032 32.488 32.500 -0.074 0.000 0.955 58 K HN 0.795 9.045 8.250 -0.000 0.000 0.473 59 A N 0.414 123.205 122.820 -0.049 0.000 4.785 59 A HA -0.317 3.998 4.320 -0.008 0.000 0.313 59 A C 0.345 177.908 177.584 -0.035 0.000 1.980 59 A CA 1.590 53.599 52.037 -0.048 0.000 0.726 59 A CB -0.815 18.130 19.000 -0.091 0.000 1.312 59 A HN 0.526 8.676 8.150 -0.000 0.000 0.384 60 R N -2.416 118.053 120.500 -0.051 0.000 3.012 60 R HA 0.520 4.856 4.340 -0.008 0.000 0.287 60 R C -0.524 175.750 176.300 -0.042 0.000 0.990 60 R CA 0.491 56.572 56.100 -0.031 0.000 0.839 60 R CB -0.003 30.289 30.300 -0.013 0.000 1.317 60 R HN 1.227 9.497 8.270 -0.000 0.000 0.518 61 T N 0.986 115.523 114.554 -0.029 0.000 2.884 61 T HA 0.511 4.856 4.350 -0.008 0.000 0.277 61 T C -0.339 174.349 174.700 -0.021 0.000 0.976 61 T CA -0.861 61.220 62.100 -0.031 0.000 0.956 61 T CB 0.936 69.787 68.868 -0.027 0.000 1.113 61 T HN 0.441 8.681 8.240 -0.000 0.000 0.554 62 K N 0.385 120.772 120.400 -0.021 0.000 3.202 62 K HA 0.297 4.612 4.320 -0.008 0.000 0.206 62 K C 0.360 176.951 176.600 -0.015 0.000 1.142 62 K CA -0.320 55.959 56.287 -0.015 0.000 0.979 62 K CB 0.480 32.972 32.500 -0.014 0.000 0.863 62 K HN 0.258 8.508 8.250 -0.000 0.000 0.479 63 R N 1.119 121.608 120.500 -0.018 0.000 2.694 63 R HA 0.239 4.574 4.340 -0.008 0.000 0.334 63 R C -0.367 175.918 176.300 -0.024 0.000 1.143 63 R CA -0.456 55.631 56.100 -0.023 0.000 1.073 63 R CB -0.170 30.113 30.300 -0.029 0.000 1.366 63 R HN 0.233 8.503 8.270 -0.000 0.000 0.577 64 L N 2.436 123.652 121.223 -0.012 0.000 3.897 64 L HA -0.186 4.149 4.340 -0.008 0.000 0.455 64 L C 0.671 177.534 176.870 -0.013 0.000 0.962 64 L CA 0.503 55.343 54.840 -0.001 0.000 0.710 64 L CB -0.730 41.335 42.059 0.010 0.000 1.129 64 L HN -0.001 8.229 8.230 -0.000 0.000 0.849 65 V N 1.411 121.315 119.914 -0.016 0.000 2.649 65 V HA 0.301 4.416 4.120 -0.008 0.000 0.292 65 V C 0.279 176.283 176.094 -0.149 0.000 1.055 65 V CA -0.817 61.417 62.300 -0.109 0.000 1.023 65 V CB 1.457 33.180 31.823 -0.166 0.000 0.992 65 V HN 0.746 8.936 8.190 -0.000 0.000 0.480 66 Q N 1.933 121.587 119.800 -0.244 0.000 2.243 66 Q HA 0.506 4.842 4.340 -0.008 0.000 0.252 66 Q C -1.754 174.015 176.000 -0.384 0.000 0.909 66 Q CA -0.452 55.242 55.803 -0.180 0.000 0.922 66 Q CB 1.427 30.100 28.738 -0.108 0.000 1.215 66 Q HN 0.788 9.058 8.270 -0.000 0.000 0.427 67 F N 2.422 122.370 119.950 -0.003 0.000 2.426 67 F HA 0.176 4.702 4.527 -0.001 0.000 0.348 67 F C -0.151 175.648 175.800 -0.002 0.000 1.124 67 F CA -1.021 56.977 58.000 -0.003 0.000 1.008 67 F CB 1.409 40.408 39.000 -0.003 0.000 1.139 67 F HN 0.494 8.794 8.300 -0.000 0.000 0.452 68 E N 1.724 122.021 120.200 0.162 0.000 2.585 68 E HA 0.187 4.533 4.350 -0.008 0.000 0.252 68 E C 0.130 176.828 176.600 0.163 0.000 0.981 68 E CA 0.183 56.660 56.400 0.129 0.000 0.943 68 E CB 0.360 30.117 29.700 0.096 0.000 0.923 68 E HN 0.584 8.944 8.360 -0.000 0.000 0.486 69 A N 4.203 127.083 122.820 0.100 0.000 2.640 69 A HA 0.184 4.500 4.320 -0.008 0.000 0.282 69 A C 0.139 177.745 177.584 0.037 0.000 1.357 69 A CA -0.317 51.759 52.037 0.065 0.000 0.946 69 A CB -0.136 18.892 19.000 0.048 0.000 1.065 69 A HN 0.463 8.613 8.150 -0.000 0.000 0.541 70 R N 0.000 120.526 120.500 0.044 0.000 2.786 70 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 70 R CA 0.000 56.117 56.100 0.028 0.000 0.921 70 R CB 0.000 30.318 30.300 0.030 0.000 0.687 70 R HN 0.000 8.270 8.270 -0.000 0.000 0.535