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 3f4y_1_D DATA FIRST_RESID 1 DATA SEQUENCE TTWEAWDRAI AEYAARIEAL IRAAQEQQEK NEAALREL 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 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 1 T C 0.000 174.659 174.700 -0.069 0.000 1.109 1 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 T N -0.931 113.622 114.554 -0.002 0.000 2.868 2 T HA 0.184 4.549 4.350 0.024 0.000 0.292 2 T C 1.331 176.068 174.700 0.062 0.000 1.028 2 T CA -0.561 61.564 62.100 0.041 0.000 1.059 2 T CB 1.294 70.219 68.868 0.095 0.000 0.991 2 T HN 0.001 8.257 8.240 0.026 0.000 0.531 3 W N 2.077 123.411 121.300 0.057 0.000 2.364 3 W HA -0.341 4.376 4.660 0.095 0.000 0.281 3 W C 1.332 177.980 176.519 0.215 0.000 1.219 3 W CA 3.579 60.982 57.345 0.097 0.000 1.220 3 W CB 0.103 29.567 29.460 0.007 0.000 1.127 3 W HN 0.608 8.975 8.180 0.311 0.000 0.556 4 E N -0.869 119.539 120.200 0.346 0.000 2.072 4 E HA -0.236 4.437 4.350 0.273 -0.160 0.190 4 E C 2.209 178.934 176.600 0.208 0.000 0.982 4 E CA 3.211 59.762 56.400 0.251 0.000 0.803 4 E CB -0.908 28.888 29.700 0.160 0.000 0.755 4 E HN 0.124 8.637 8.360 0.290 0.021 0.453 5 A N 0.487 123.412 122.820 0.174 0.000 1.933 5 A HA -0.323 4.051 4.320 0.090 0.000 0.218 5 A C 1.051 178.733 177.584 0.164 0.000 1.175 5 A CA 3.162 55.275 52.037 0.127 0.000 0.628 5 A CB -0.618 18.436 19.000 0.090 0.000 0.814 5 A HN -0.459 7.789 8.150 0.163 0.000 0.444 6 W N -1.231 120.079 121.300 0.017 0.000 2.355 6 W HA -0.397 4.260 4.660 -0.004 0.000 0.309 6 W C 1.226 177.795 176.519 0.084 0.000 1.206 6 W CA 4.877 62.231 57.345 0.015 0.000 1.284 6 W CB 0.035 29.451 29.460 -0.073 0.000 1.145 6 W HN -0.332 8.068 8.180 0.378 0.007 0.502 7 D N -1.641 118.935 120.400 0.293 0.000 2.104 7 D HA -0.391 4.228 4.640 -0.034 0.000 0.194 7 D C 2.806 179.079 176.300 -0.045 0.000 0.994 7 D CA 3.862 57.920 54.000 0.097 0.000 0.830 7 D CB -0.691 40.243 40.800 0.225 0.000 0.959 7 D HN -0.437 8.220 8.370 0.478 0.000 0.452 8 R N -1.036 119.469 120.500 0.008 0.000 2.091 8 R HA -0.410 3.912 4.340 -0.030 0.000 0.238 8 R C 2.480 178.728 176.300 -0.087 0.000 1.136 8 R CA 3.399 59.482 56.100 -0.029 0.000 0.959 8 R CB -0.213 30.086 30.300 -0.002 0.000 0.856 8 R HN -0.315 7.994 8.270 0.064 0.000 0.437 9 A N -0.204 122.559 122.820 -0.095 0.000 1.902 9 A HA -0.210 4.020 4.320 -0.149 0.000 0.217 9 A C 2.047 179.579 177.584 -0.088 0.000 1.181 9 A CA 2.966 54.940 52.037 -0.104 0.000 0.623 9 A CB -0.843 18.149 19.000 -0.013 0.000 0.818 9 A HN -0.280 7.828 8.150 -0.069 0.000 0.443 10 I N -1.289 119.151 120.570 -0.215 0.000 2.179 10 I HA -0.606 3.481 4.170 -0.138 0.000 0.242 10 I C 1.670 177.720 176.117 -0.113 0.000 1.088 10 I CA 4.043 65.207 61.300 -0.228 0.000 1.357 10 I CB -0.182 37.515 38.000 -0.505 0.000 1.051 10 I HN -0.351 7.658 8.210 -0.334 0.000 0.409 11 A N -1.141 121.606 122.820 -0.121 0.000 1.892 11 A HA -0.417 3.865 4.320 -0.064 0.000 0.218 11 A C 1.946 179.482 177.584 -0.081 0.000 1.188 11 A CA 3.520 55.510 52.037 -0.078 0.000 0.631 11 A CB -1.150 17.812 19.000 -0.063 0.000 0.822 11 A HN -0.154 7.912 8.150 -0.140 0.000 0.447 12 E N -0.886 119.235 120.200 -0.131 0.000 2.028 12 E HA -0.280 3.980 4.350 -0.149 0.000 0.191 12 E C 2.217 178.694 176.600 -0.205 0.000 0.988 12 E CA 2.499 58.780 56.400 -0.199 0.000 0.799 12 E CB -0.343 29.169 29.700 -0.312 0.000 0.755 12 E HN -0.480 7.794 8.360 -0.144 0.000 0.447 13 Y N -0.866 119.388 120.300 -0.076 0.000 2.165 13 Y HA -0.407 4.110 4.550 -0.054 0.000 0.286 13 Y C 2.210 178.074 175.900 -0.060 0.000 1.155 13 Y CA 3.452 61.512 58.100 -0.068 0.000 1.164 13 Y CB -0.605 37.806 38.460 -0.081 0.000 0.978 13 Y HN -0.163 8.001 8.280 -0.193 0.000 0.513 14 A N -1.686 121.178 122.820 0.073 0.000 1.908 14 A HA -0.466 3.874 4.320 0.032 0.000 0.218 14 A C 1.805 179.393 177.584 0.007 0.000 1.181 14 A CA 3.040 55.091 52.037 0.024 0.000 0.627 14 A CB -1.168 17.828 19.000 -0.007 0.000 0.818 14 A HN 0.209 8.393 8.150 0.057 0.000 0.445 15 A N -2.010 120.802 122.820 -0.014 0.000 1.898 15 A HA -0.301 4.010 4.320 -0.015 0.000 0.216 15 A C 2.196 179.772 177.584 -0.013 0.000 1.181 15 A CA 2.902 54.927 52.037 -0.021 0.000 0.620 15 A CB -0.843 18.134 19.000 -0.039 0.000 0.819 15 A HN -0.037 8.097 8.150 -0.028 0.000 0.442 16 R N -1.952 118.542 120.500 -0.011 0.000 2.091 16 R HA -0.356 3.980 4.340 -0.007 0.000 0.238 16 R C 2.651 178.964 176.300 0.022 0.000 1.136 16 R CA 3.595 59.699 56.100 0.006 0.000 0.959 16 R CB -0.031 30.282 30.300 0.021 0.000 0.856 16 R HN -0.456 7.802 8.270 -0.020 0.000 0.437 17 I N -0.113 120.478 120.570 0.035 0.000 2.202 17 I HA -0.500 3.687 4.170 0.028 0.000 0.242 17 I C 2.015 178.141 176.117 0.014 0.000 1.091 17 I CA 4.056 65.372 61.300 0.028 0.000 1.368 17 I CB -0.242 37.776 38.000 0.029 0.000 1.058 17 I HN -0.161 8.076 8.210 0.045 0.000 0.410 18 E N -0.755 119.450 120.200 0.009 0.000 2.110 18 E HA -0.373 3.980 4.350 0.004 0.000 0.193 18 E C 2.251 178.852 176.600 0.002 0.000 0.988 18 E CA 2.723 59.125 56.400 0.004 0.000 0.804 18 E CB -0.588 29.113 29.700 0.001 0.000 0.745 18 E HN -0.465 7.900 8.360 0.009 0.000 0.458 19 A N -0.090 122.730 122.820 0.001 0.000 1.877 19 A HA -0.334 3.985 4.320 -0.002 0.000 0.216 19 A C 1.893 179.478 177.584 0.002 0.000 1.186 19 A CA 3.339 55.375 52.037 -0.001 0.000 0.620 19 A CB -0.628 18.370 19.000 -0.004 0.000 0.822 19 A HN -0.557 7.594 8.150 0.000 0.000 0.443 20 L N -1.899 119.327 121.223 0.005 0.000 2.079 20 L HA -0.461 3.882 4.340 0.005 0.000 0.210 20 L C 2.364 179.237 176.870 0.004 0.000 1.081 20 L CA 3.097 57.941 54.840 0.006 0.000 0.752 20 L CB -0.360 41.705 42.059 0.010 0.000 0.896 20 L HN -0.569 7.665 8.230 0.007 0.000 0.433 21 I N -1.111 119.462 120.570 0.004 0.000 2.233 21 I HA -0.569 3.603 4.170 0.003 0.000 0.243 21 I C 2.063 178.181 176.117 0.002 0.000 1.093 21 I CA 3.986 65.288 61.300 0.003 0.000 1.380 21 I CB -0.415 37.587 38.000 0.003 0.000 1.067 21 I HN -0.177 7.946 8.210 0.005 0.090 0.413 22 R N -0.704 119.797 120.500 0.001 0.000 2.091 22 R HA -0.329 4.199 4.340 0.000 -0.188 0.238 22 R C 2.639 178.940 176.300 0.000 0.000 1.136 22 R CA 3.505 59.605 56.100 0.000 0.000 0.959 22 R CB -0.208 30.092 30.300 -0.000 0.000 0.856 22 R HN -0.015 8.256 8.270 0.001 0.000 0.437 23 A N -1.410 121.410 122.820 0.001 0.000 1.858 23 A HA -0.217 4.103 4.320 0.000 0.000 0.216 23 A C 1.570 179.155 177.584 0.001 0.000 1.190 23 A CA 2.915 54.952 52.037 0.001 0.000 0.617 23 A CB -0.671 18.330 19.000 0.001 0.000 0.827 23 A HN 0.132 8.282 8.150 0.001 0.000 0.443 24 A N -1.939 120.882 122.820 0.001 0.000 1.972 24 A HA -0.146 4.389 4.320 0.001 -0.214 0.219 24 A C 2.478 180.063 177.584 0.001 0.000 1.169 24 A CA 2.461 54.499 52.037 0.001 0.000 0.635 24 A CB -0.531 18.471 19.000 0.002 0.000 0.810 24 A HN -0.087 8.065 8.150 0.002 0.000 0.446 25 Q N -1.572 118.229 119.800 0.001 0.000 2.123 25 Q HA -0.356 3.984 4.340 0.001 0.000 0.199 25 Q C 2.730 178.730 176.000 0.001 0.000 0.966 25 Q CA 3.357 59.160 55.803 0.001 0.000 0.845 25 Q CB 0.007 28.746 28.738 0.001 0.000 0.907 25 Q HN -0.053 8.108 8.270 0.001 0.110 0.439 26 E N 0.219 120.419 120.200 0.000 0.000 2.046 26 E HA -0.327 4.023 4.350 0.000 0.000 0.190 26 E C 2.457 179.057 176.600 0.000 0.000 0.982 26 E CA 3.036 59.436 56.400 0.000 0.000 0.800 26 E CB -0.258 29.442 29.700 -0.000 0.000 0.756 26 E HN -0.572 7.788 8.360 0.000 0.000 0.449 27 Q N -1.359 118.441 119.800 0.000 0.000 2.112 27 Q HA -0.402 3.939 4.340 0.000 0.000 0.206 27 Q C 2.317 178.317 176.000 0.000 0.000 0.987 27 Q CA 3.483 59.286 55.803 0.000 0.000 0.858 27 Q CB -0.123 28.615 28.738 0.001 0.000 0.905 27 Q HN -0.200 8.070 8.270 0.000 0.000 0.420 28 Q N -0.588 119.213 119.800 0.001 0.000 2.061 28 Q HA -0.352 3.989 4.340 0.001 0.000 0.204 28 Q C 2.279 178.279 176.000 0.000 0.000 0.984 28 Q CA 2.980 58.783 55.803 0.001 0.000 0.846 28 Q CB -0.547 28.192 28.738 0.001 0.000 0.902 28 Q HN -0.247 7.940 8.270 0.001 0.083 0.421 29 E N -0.505 119.695 120.200 0.000 0.000 2.038 29 E HA -0.392 3.959 4.350 0.000 0.000 0.195 29 E C 2.710 179.310 176.600 0.000 0.000 1.000 29 E CA 2.941 59.341 56.400 0.000 0.000 0.803 29 E CB -0.219 29.481 29.700 0.000 0.000 0.750 29 E HN -0.653 7.708 8.360 0.000 0.000 0.448 30 K N -1.284 119.116 120.400 0.000 0.000 2.009 30 K HA -0.405 3.915 4.320 0.000 0.000 0.210 30 K C 2.543 179.143 176.600 0.000 0.000 1.049 30 K CA 3.265 59.553 56.287 0.000 0.000 0.929 30 K CB -0.277 32.223 32.500 0.000 0.000 0.714 30 K HN -0.660 7.591 8.250 0.000 0.000 0.440 31 N N -0.515 118.185 118.700 0.000 0.000 2.061 31 N HA -0.313 4.427 4.740 0.000 0.000 0.193 31 N C 2.398 177.908 175.510 0.000 0.000 1.030 31 N CA 2.905 55.955 53.050 0.000 0.000 0.856 31 N CB -0.608 37.879 38.487 0.000 0.000 1.023 31 N HN -0.153 8.227 8.380 0.000 0.000 0.424 32 E N -0.540 119.660 120.200 0.000 0.000 2.204 32 E HA -0.268 4.083 4.350 0.000 0.000 0.194 32 E C 1.108 177.709 176.600 0.000 0.000 0.989 32 E CA 2.385 58.785 56.400 0.000 0.000 0.824 32 E CB -0.162 29.538 29.700 0.000 0.000 0.756 32 E HN -0.410 7.950 8.360 0.000 0.000 0.477 33 A N -1.635 121.185 122.820 0.000 0.000 1.841 33 A HA -0.153 4.167 4.320 0.000 0.000 0.214 33 A C 2.080 179.664 177.584 0.000 0.000 1.195 33 A CA 2.553 54.590 52.037 0.000 0.000 0.611 33 A CB -0.373 18.627 19.000 0.000 0.000 0.835 33 A HN -0.564 7.498 8.150 0.000 0.088 0.443 34 A N -0.841 121.979 122.820 0.000 0.000 1.903 34 A HA -0.325 3.995 4.320 0.000 0.000 0.219 34 A C 1.632 179.216 177.584 0.000 0.000 1.191 34 A CA 2.734 54.771 52.037 0.000 0.000 0.638 34 A CB -0.394 18.606 19.000 0.000 0.000 0.823 34 A HN -0.423 7.727 8.150 0.000 0.000 0.451 35 L N -5.576 115.647 121.223 0.000 0.000 2.650 35 L HA -0.134 4.206 4.340 0.000 0.000 0.235 35 L C 1.707 178.577 176.870 0.000 0.000 1.149 35 L CA 0.742 55.582 54.840 0.000 0.000 0.887 35 L CB -1.184 40.875 42.059 0.000 0.000 1.021 35 L HN -0.541 7.678 8.230 0.000 0.011 0.441 36 R N -0.166 120.334 120.500 0.000 0.000 2.065 36 R HA -0.207 4.133 4.340 0.000 0.000 0.224 36 R C 1.468 177.768 176.300 0.000 0.000 1.161 36 R CA 3.047 59.147 56.100 0.000 0.000 0.923 36 R CB 0.139 30.439 30.300 0.000 0.000 0.822 36 R HN -0.611 7.603 8.270 0.000 0.056 0.437 37 E N 1.260 121.460 120.200 0.000 0.000 2.545 37 E HA -0.055 4.295 4.350 0.000 0.000 0.271 37 E C -0.946 175.654 176.600 0.000 0.000 1.508 37 E CA 0.219 56.619 56.400 0.000 0.000 1.774 37 E CB -1.938 27.762 29.700 0.000 0.000 1.460 37 E HN 0.125 8.485 8.360 0.000 0.000 0.449 38 L N 0.000 121.223 121.223 0.000 0.000 0.000 38 L HA 0.000 4.340 4.340 0.000 0.000 0.000 38 L CA 0.000 54.840 54.840 0.000 0.000 0.000 38 L CB 0.000 42.059 42.059 0.000 0.000 0.000 38 L HN 0.000 8.143 8.230 0.000 0.087 0.000