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 1tfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTGGTQTDLF TCGKCKKKNC TYTQVQTRSA DEPMTTFVVC NECGNRWKFC 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 K HA 0.000 4.325 4.320 0.009 0.000 0.191 1 K C 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.293 56.287 0.009 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 T N -0.977 113.583 114.554 0.011 0.000 2.742 2 T HA 0.241 4.596 4.350 0.008 0.000 0.282 2 T C 0.857 175.563 174.700 0.009 0.000 1.025 2 T CA -0.794 61.312 62.100 0.010 0.000 1.020 2 T CB 0.879 69.755 68.868 0.013 0.000 1.317 2 T HN -0.225 8.022 8.240 0.012 0.000 0.538 3 G N 1.927 110.732 108.800 0.008 0.000 4.873 3 G HA2 0.347 4.309 3.960 0.003 0.000 0.314 3 G HA3 0.347 4.307 3.960 -0.000 0.000 0.314 3 G C -1.454 173.445 174.900 -0.001 0.000 1.426 3 G CA -0.017 45.085 45.100 0.003 0.000 1.136 3 G HN 0.023 8.318 8.290 0.009 0.000 0.589 4 G N -0.307 108.498 108.800 0.009 0.000 2.798 4 G HA2 0.590 4.540 3.960 -0.015 0.000 0.286 4 G HA3 0.590 4.565 3.960 0.025 0.000 0.286 4 G C -1.604 173.319 174.900 0.038 0.000 1.389 4 G CA -0.559 44.548 45.100 0.013 0.000 0.894 4 G HN -0.614 7.685 8.290 0.015 0.000 0.488 5 T N -0.943 113.657 114.554 0.078 0.000 2.887 5 T HA 0.282 4.675 4.350 0.071 0.000 0.288 5 T C -0.344 174.441 174.700 0.141 0.000 1.021 5 T CA -1.502 60.662 62.100 0.107 0.000 1.000 5 T CB 2.818 71.763 68.868 0.129 0.000 1.034 5 T HN -0.063 8.231 8.240 0.091 0.000 0.467 6 Q N 5.066 124.920 119.800 0.090 0.000 2.296 6 Q HA -0.020 4.364 4.340 0.072 0.000 0.263 6 Q C -0.284 175.746 176.000 0.050 0.000 1.026 6 Q CA 0.718 56.560 55.803 0.065 0.000 0.912 6 Q CB -0.402 28.360 28.738 0.039 0.000 1.198 6 Q HN 0.486 8.798 8.270 0.070 0.000 0.407 7 T N 4.275 118.840 114.554 0.019 0.000 3.058 7 T HA 0.052 4.356 4.350 -0.075 0.000 0.247 7 T C -0.497 174.118 174.700 -0.141 0.000 0.987 7 T CA 0.053 62.090 62.100 -0.105 0.000 1.062 7 T CB 1.497 70.177 68.868 -0.314 0.000 1.048 7 T HN 0.097 8.360 8.240 0.039 0.000 0.468 8 D N 0.541 120.885 120.400 -0.093 0.000 2.927 8 D HA -0.353 4.274 4.640 -0.020 0.000 0.236 8 D C -1.095 175.096 176.300 -0.181 0.000 1.163 8 D CA 1.235 55.188 54.000 -0.079 0.000 0.801 8 D CB -1.882 38.887 40.800 -0.052 0.000 0.975 8 D HN -0.077 8.267 8.370 -0.043 0.000 0.413 9 L N -4.619 116.435 121.223 -0.282 0.000 2.547 9 L HA 0.140 4.191 4.340 -0.482 0.000 0.218 9 L C -0.478 175.953 176.870 -0.730 0.000 1.048 9 L CA 0.719 55.188 54.840 -0.618 0.000 0.859 9 L CB 0.724 42.176 42.059 -1.011 0.000 1.128 9 L HN -0.288 7.837 8.230 -0.176 0.000 0.483 10 F N -1.802 118.126 119.950 -0.038 0.000 2.522 10 F HA 0.250 4.795 4.527 0.029 0.000 0.324 10 F C -0.431 175.470 175.800 0.167 0.000 1.077 10 F CA -1.288 56.769 58.000 0.095 0.000 0.944 10 F CB 2.043 41.216 39.000 0.289 0.000 1.175 10 F HN -0.796 7.527 8.300 0.038 0.000 0.468 11 T N 1.165 115.885 114.554 0.277 0.000 2.847 11 T HA 0.179 4.748 4.350 0.164 -0.122 0.279 11 T C -0.578 174.208 174.700 0.143 0.000 0.984 11 T CA -0.179 62.016 62.100 0.158 0.000 0.988 11 T CB 1.222 70.114 68.868 0.041 0.000 1.040 11 T HN -0.206 8.171 8.240 0.228 0.000 0.528 12 C N 1.195 120.555 119.300 0.100 0.000 2.480 12 C HA 0.221 4.746 4.460 0.108 0.000 0.344 12 C C 0.342 175.214 174.990 -0.197 0.000 1.380 12 C CA -1.032 58.003 59.018 0.029 0.000 2.386 12 C CB 1.376 29.185 27.740 0.114 0.000 2.210 12 C HN 0.214 8.501 8.230 0.095 0.000 0.640 13 G N -1.367 107.300 108.800 -0.221 0.000 3.575 13 G HA2 0.199 4.024 3.960 -0.224 0.000 0.273 13 G HA3 0.199 3.992 3.960 -0.277 0.000 0.273 13 G C -1.024 173.818 174.900 -0.097 0.000 1.053 13 G CA 0.355 45.324 45.100 -0.217 0.000 0.803 13 G HN 0.546 8.758 8.290 -0.131 0.000 0.528 14 K N -1.194 119.177 120.400 -0.049 0.000 2.763 14 K HA 0.335 4.639 4.320 -0.027 0.000 0.207 14 K C 0.996 177.592 176.600 -0.007 0.000 1.532 14 K CA 0.940 57.216 56.287 -0.019 0.000 1.059 14 K CB 1.571 34.073 32.500 0.003 0.000 1.854 14 K HN -0.587 7.556 8.250 -0.040 0.083 0.497 15 C N -0.203 119.103 119.300 0.009 0.000 2.456 15 C HA 0.003 4.469 4.460 0.011 0.000 0.279 15 C C -0.020 174.975 174.990 0.009 0.000 1.427 15 C CA 0.005 59.032 59.018 0.015 0.000 1.778 15 C CB -0.671 27.088 27.740 0.031 0.000 1.842 15 C HN -0.340 7.902 8.230 0.020 0.000 0.531 16 K N -4.802 115.598 120.400 0.001 0.000 3.278 16 K HA -0.440 3.871 4.320 -0.015 0.000 0.270 16 K C -1.530 175.074 176.600 0.007 0.000 0.955 16 K CA 1.232 57.516 56.287 -0.005 0.000 0.723 16 K CB -2.986 29.506 32.500 -0.014 0.000 1.382 16 K HN 0.070 8.264 8.250 -0.006 0.052 0.461 17 K N -2.886 117.528 120.400 0.023 0.000 2.208 17 K HA 0.260 4.588 4.320 0.014 0.000 0.241 17 K C -1.421 175.202 176.600 0.038 0.000 1.087 17 K CA -2.234 54.068 56.287 0.025 0.000 0.883 17 K CB 3.552 36.068 32.500 0.027 0.000 1.360 17 K HN -0.377 7.894 8.250 0.035 0.000 0.496 18 K N -1.722 118.696 120.400 0.030 0.000 3.135 18 K HA 0.247 4.596 4.320 0.048 0.000 0.210 18 K C -1.025 175.596 176.600 0.035 0.000 1.176 18 K CA -1.047 55.258 56.287 0.031 0.000 1.064 18 K CB -1.112 31.389 32.500 0.002 0.000 1.009 18 K HN 0.206 8.469 8.250 0.022 0.000 0.472 19 N N 1.532 120.266 118.700 0.056 0.000 2.844 19 N HA 0.206 5.174 4.740 0.038 -0.206 0.268 19 N C -1.544 174.012 175.510 0.076 0.000 1.574 19 N CA -0.147 52.934 53.050 0.052 0.000 0.838 19 N CB 0.609 39.121 38.487 0.041 0.000 1.177 19 N HN -0.118 8.303 8.380 0.069 0.000 0.495 20 C N 1.218 120.572 119.300 0.089 0.000 2.493 20 C HA 0.416 5.032 4.460 0.107 -0.092 0.326 20 C C -1.554 173.485 174.990 0.081 0.000 1.200 20 C CA -1.256 57.828 59.018 0.110 0.000 1.739 20 C CB 3.866 31.723 27.740 0.195 0.000 2.300 20 C HN -0.095 8.340 8.230 0.072 -0.162 0.500 21 T N 4.093 118.694 114.554 0.078 0.000 2.888 21 T HA 0.824 5.387 4.350 0.136 -0.132 0.284 21 T C -1.629 173.173 174.700 0.170 0.000 1.017 21 T CA -0.418 61.752 62.100 0.116 0.000 1.022 21 T CB 2.921 71.839 68.868 0.083 0.000 1.013 21 T HN 0.919 9.194 8.240 0.059 0.000 0.465 22 Y N 3.703 124.005 120.300 0.002 0.000 2.576 22 Y HA 0.812 5.420 4.550 -0.042 -0.083 0.346 22 Y C -2.908 172.993 175.900 0.002 0.000 1.018 22 Y CA -3.779 54.318 58.100 -0.006 0.000 1.050 22 Y CB 3.006 41.491 38.460 0.041 0.000 1.280 22 Y HN 0.453 9.005 8.280 0.453 0.000 0.474 23 T N -0.496 113.934 114.554 -0.207 0.000 2.903 23 T HA 0.362 4.479 4.350 -0.388 0.000 0.299 23 T C -1.872 172.567 174.700 -0.434 0.000 1.093 23 T CA -1.903 60.011 62.100 -0.310 0.000 1.002 23 T CB 2.362 71.174 68.868 -0.093 0.000 1.127 23 T HN -0.257 7.939 8.240 -0.073 0.000 0.488 24 Q N 6.295 125.841 119.800 -0.423 0.000 2.401 24 Q HA 0.598 4.842 4.340 -0.434 -0.164 0.260 24 Q C -1.519 174.309 176.000 -0.287 0.000 1.034 24 Q CA -0.926 54.647 55.803 -0.383 0.000 0.737 24 Q CB 1.437 29.966 28.738 -0.348 0.000 1.227 24 Q HN 0.380 8.434 8.270 -0.360 0.000 0.488 25 V N 4.771 124.475 119.914 -0.350 0.000 2.919 25 V HA 0.322 4.349 4.120 -0.156 0.000 0.316 25 V C -1.764 174.190 176.094 -0.234 0.000 1.077 25 V CA -1.912 60.251 62.300 -0.228 0.000 0.977 25 V CB 3.755 35.493 31.823 -0.142 0.000 1.039 25 V HN -0.037 7.831 8.190 -0.538 0.000 0.441 26 Q N 0.771 120.494 119.800 -0.127 0.000 3.122 26 Q HA 0.289 4.560 4.340 -0.115 0.000 0.282 26 Q C -0.392 175.585 176.000 -0.039 0.000 0.947 26 Q CA -2.125 53.624 55.803 -0.091 0.000 0.812 26 Q CB -0.222 28.469 28.738 -0.078 0.000 1.333 26 Q HN 0.192 8.406 8.270 -0.094 0.000 0.430 27 T N -1.252 113.297 114.554 -0.008 0.000 2.343 27 T HA -0.464 3.908 4.350 0.038 0.000 0.183 27 T C 0.120 174.825 174.700 0.008 0.000 1.034 27 T CA 1.384 63.499 62.100 0.024 0.000 1.198 27 T CB 0.319 69.216 68.868 0.048 0.000 0.977 27 T HN -0.057 8.177 8.240 -0.010 0.000 0.433 28 R N 5.193 125.698 120.500 0.009 0.000 2.386 28 R HA -0.502 3.840 4.340 0.002 0.000 0.304 28 R C -1.322 174.976 176.300 -0.004 0.000 1.063 28 R CA 0.687 56.788 56.100 0.002 0.000 0.959 28 R CB -0.325 29.978 30.300 0.005 0.000 2.634 28 R HN 0.585 8.864 8.270 0.015 0.000 0.513 29 S N 0.747 116.442 115.700 -0.008 0.000 3.634 29 S HA -0.136 4.327 4.470 -0.011 0.000 0.749 29 S C -1.232 173.358 174.600 -0.018 0.000 1.019 29 S CA 0.605 58.798 58.200 -0.012 0.000 1.133 29 S CB 0.514 63.708 63.200 -0.010 0.000 0.657 29 S HN 0.081 8.387 8.310 -0.007 0.000 0.411 30 A N 1.209 124.017 122.820 -0.019 0.000 2.460 30 A HA 0.187 4.648 4.320 -0.030 -0.159 0.258 30 A C -0.937 176.633 177.584 -0.022 0.000 1.300 30 A CA 0.247 52.269 52.037 -0.024 0.000 0.913 30 A CB 0.348 19.334 19.000 -0.023 0.000 1.031 30 A HN 0.301 8.442 8.150 -0.016 0.000 0.512 31 D N -1.894 118.494 120.400 -0.019 0.000 2.500 31 D HA 0.134 4.763 4.640 -0.017 0.000 0.217 31 D C -0.516 175.774 176.300 -0.017 0.000 1.159 31 D CA 0.935 54.925 54.000 -0.017 0.000 0.828 31 D CB 1.019 41.811 40.800 -0.013 0.000 1.039 31 D HN -0.679 7.580 8.370 -0.017 0.100 0.512 32 E N 0.826 121.014 120.200 -0.019 0.000 2.561 32 E HA 0.303 4.643 4.350 -0.017 0.000 0.225 32 E C -2.007 174.576 176.600 -0.028 0.000 1.035 32 E CA -3.313 53.075 56.400 -0.019 0.000 0.904 32 E CB 0.321 30.013 29.700 -0.013 0.000 1.291 32 E HN -0.347 7.941 8.360 -0.021 0.060 0.444 33 P HA -0.106 4.287 4.420 -0.045 0.000 0.269 33 P C 0.067 177.328 177.300 -0.064 0.000 1.205 33 P CA -0.026 63.047 63.100 -0.044 0.000 0.780 33 P CB 0.757 32.434 31.700 -0.039 0.000 0.858 34 M N 0.726 120.278 119.600 -0.082 0.000 2.118 34 M HA -0.461 4.069 4.480 -0.151 -0.141 0.330 34 M C -0.775 175.431 176.300 -0.157 0.000 0.935 34 M CA 2.172 57.396 55.300 -0.126 0.000 0.901 34 M CB 0.634 33.168 32.600 -0.110 0.000 1.533 34 M HN 0.253 8.501 8.290 -0.070 0.000 0.450 35 T N 6.247 120.642 114.554 -0.264 0.000 2.971 35 T HA 0.325 4.542 4.350 -0.221 0.000 0.304 35 T C -2.080 172.281 174.700 -0.564 0.000 1.038 35 T CA -0.274 61.610 62.100 -0.360 0.000 1.007 35 T CB 2.893 71.510 68.868 -0.419 0.000 1.055 35 T HN 0.336 8.392 8.240 -0.307 0.000 0.451 36 T N 7.212 121.558 114.554 -0.347 0.000 2.772 36 T HA 0.451 4.741 4.350 -0.352 -0.152 0.288 36 T C -1.345 173.309 174.700 -0.078 0.000 0.994 36 T CA -0.088 61.888 62.100 -0.207 0.000 0.951 36 T CB 0.894 69.858 68.868 0.160 0.000 0.933 36 T HN 0.162 8.143 8.240 -0.202 0.138 0.447 37 F N 6.701 126.617 119.950 -0.058 0.000 2.470 37 F HA 0.334 4.826 4.527 -0.196 -0.082 0.329 37 F C -1.281 174.368 175.800 -0.252 0.000 1.072 37 F CA -2.795 55.104 58.000 -0.169 0.000 0.989 37 F CB 2.430 41.343 39.000 -0.144 0.000 1.193 37 F HN -0.095 8.047 8.300 -0.264 0.000 0.481 38 V N 0.151 119.816 119.914 -0.414 0.000 2.531 38 V HA 0.322 4.432 4.120 -0.222 -0.124 0.301 38 V C -2.107 173.444 176.094 -0.904 0.000 1.034 38 V CA -0.721 61.184 62.300 -0.657 0.000 0.865 38 V CB 2.500 33.678 31.823 -1.075 0.000 0.995 38 V HN 0.953 8.787 8.190 -0.593 0.000 0.424 39 V N 5.643 125.301 119.914 -0.428 0.000 2.588 39 V HA 0.658 4.750 4.120 -0.292 -0.147 0.304 39 V C -2.370 173.690 176.094 -0.056 0.000 1.042 39 V CA -2.816 59.342 62.300 -0.237 0.000 0.877 39 V CB 4.144 35.911 31.823 -0.095 0.000 0.996 39 V HN 0.965 9.023 8.190 -0.219 0.000 0.425 40 C N 8.934 128.286 119.300 0.087 0.000 2.576 40 C HA 0.050 4.608 4.460 0.162 0.000 0.401 40 C C -0.155 174.890 174.990 0.092 0.000 1.314 40 C CA 0.057 59.170 59.018 0.160 0.000 1.855 40 C CB 1.419 29.306 27.740 0.245 0.000 2.537 40 C HN 0.805 9.012 8.230 0.144 0.109 0.578 41 N N 8.429 127.175 118.700 0.077 0.000 2.467 41 N HA -0.158 4.610 4.740 0.046 0.000 0.184 41 N C 0.467 176.008 175.510 0.052 0.000 1.106 41 N CA 1.910 54.993 53.050 0.055 0.000 0.892 41 N CB 0.301 38.818 38.487 0.049 0.000 0.969 41 N HN 0.319 8.750 8.380 0.085 0.000 0.454 42 E N -1.159 119.079 120.200 0.063 0.000 2.057 42 E HA -0.089 4.286 4.350 0.043 0.000 0.190 42 E C 0.762 177.391 176.600 0.048 0.000 0.969 42 E CA 1.924 58.355 56.400 0.053 0.000 0.812 42 E CB 0.633 30.367 29.700 0.057 0.000 0.777 42 E HN -0.268 8.068 8.360 0.081 0.073 0.455 43 C N -4.974 114.361 119.300 0.058 0.000 3.545 43 C HA 0.266 4.749 4.460 0.038 0.000 0.368 43 C C 0.237 175.260 174.990 0.054 0.000 1.400 43 C CA -0.751 58.296 59.018 0.048 0.000 1.848 43 C CB 3.202 30.969 27.740 0.046 0.000 2.576 43 C HN -0.392 7.884 8.230 0.076 0.000 0.683 44 G N 2.315 111.157 108.800 0.071 0.000 2.520 44 G HA2 -0.386 3.779 3.960 0.067 0.000 0.264 44 G HA3 -0.386 3.603 3.960 0.049 0.000 0.264 44 G C -1.807 173.150 174.900 0.095 0.000 1.140 44 G CA -0.045 45.097 45.100 0.069 0.000 1.012 44 G HN -0.388 7.951 8.290 0.083 0.000 0.511 45 N N -0.052 118.743 118.700 0.158 0.000 2.424 45 N HA 0.156 4.994 4.740 0.163 0.000 0.271 45 N C -1.887 173.846 175.510 0.372 0.000 0.985 45 N CA -1.354 51.834 53.050 0.230 0.000 0.921 45 N CB 1.632 40.249 38.487 0.217 0.000 1.149 45 N HN -0.356 8.129 8.380 0.175 0.000 0.492 46 R N 2.849 123.536 120.500 0.313 0.000 2.744 46 R HA 0.877 5.381 4.340 -0.001 -0.165 0.279 46 R C -1.771 174.732 176.300 0.339 0.000 0.977 46 R CA -1.282 54.929 56.100 0.185 0.000 0.906 46 R CB 2.512 32.794 30.300 -0.030 0.000 1.197 46 R HN 0.154 8.563 8.270 0.232 0.000 0.463 47 W N 1.149 122.435 121.300 -0.024 0.000 2.961 47 W HA 0.468 5.102 4.660 -0.043 0.000 0.368 47 W C -2.875 173.648 176.519 0.008 0.000 1.213 47 W CA -1.077 56.251 57.345 -0.029 0.000 1.173 47 W CB 1.482 30.925 29.460 -0.030 0.000 1.487 47 W HN 0.772 8.588 8.180 -0.607 0.000 0.585 48 K N -0.446 120.029 120.400 0.126 0.000 2.352 48 K HA 0.228 4.673 4.320 0.066 -0.086 0.240 48 K C -2.149 174.585 176.600 0.224 0.000 1.017 48 K CA -1.210 55.160 56.287 0.137 0.000 0.851 48 K CB 2.889 35.540 32.500 0.252 0.000 1.261 48 K HN -0.121 8.296 8.250 0.279 0.000 0.451 49 F N 2.782 122.720 119.950 -0.020 0.000 2.496 49 F HA 0.301 4.830 4.527 0.004 0.000 0.274 49 F C -1.016 174.802 175.800 0.029 0.000 0.924 49 F CA -0.066 57.914 58.000 -0.033 0.000 1.147 49 F CB 2.709 41.594 39.000 -0.192 0.000 0.969 49 F HN 0.219 8.653 8.300 0.224 0.000 0.749 50 C N 0.000 119.252 119.300 -0.081 0.000 0.000 50 C HA 0.000 4.407 4.460 -0.088 0.000 0.000 50 C CA 0.000 58.913 59.018 -0.176 0.000 0.000 50 C CB 0.000 27.593 27.740 -0.245 0.000 0.000 50 C HN 0.000 8.285 8.230 0.092 0.000 0.000