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 1zto_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVAMVSAES SGCNSHMPYG YAAQARARER ERLAHS 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 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 3.122 123.321 120.200 -0.002 0.000 2.283 2 E HA 0.426 4.775 4.350 -0.001 0.000 0.267 2 E C -0.678 175.921 176.600 -0.001 0.000 1.045 2 E CA -0.400 55.999 56.400 -0.002 0.000 0.884 2 E CB 1.172 30.871 29.700 -0.002 0.000 1.106 2 E HN 0.052 8.411 8.360 -0.002 0.000 0.408 3 V N -0.856 119.057 119.914 -0.001 0.000 2.843 3 V HA 0.081 4.201 4.120 -0.001 0.000 0.305 3 V C -0.550 175.543 176.094 -0.001 0.000 1.065 3 V CA -0.597 61.703 62.300 -0.001 0.000 1.116 3 V CB 0.858 32.681 31.823 -0.001 0.000 0.968 3 V HN 0.069 8.258 8.190 -0.001 0.000 0.487 4 A N 6.615 129.434 122.820 -0.001 0.000 2.539 4 A HA 0.203 4.522 4.320 -0.001 0.000 0.306 4 A C -0.683 176.901 177.584 -0.001 0.000 1.392 4 A CA 0.004 52.041 52.037 -0.001 0.000 1.060 4 A CB -0.439 18.561 19.000 -0.000 0.000 1.134 4 A HN 0.321 8.471 8.150 -0.001 0.000 0.542 5 M N 5.518 125.117 119.600 -0.001 0.000 2.018 5 M HA 0.206 4.686 4.480 -0.001 0.000 0.311 5 M C -1.165 175.134 176.300 -0.001 0.000 0.928 5 M CA -0.347 54.952 55.300 -0.001 0.000 0.911 5 M CB 0.810 33.409 32.600 -0.002 0.000 1.447 5 M HN 0.102 8.392 8.290 -0.001 0.000 0.407 6 V N 2.839 122.753 119.914 -0.001 0.000 2.472 6 V HA 0.485 4.604 4.120 -0.001 0.000 0.290 6 V C -0.848 175.245 176.094 -0.002 0.000 1.037 6 V CA -0.269 62.031 62.300 -0.001 0.000 0.908 6 V CB 0.554 32.377 31.823 -0.001 0.000 0.985 6 V HN 0.347 8.537 8.190 -0.001 0.000 0.454 7 S N 5.659 121.357 115.700 -0.002 0.000 2.535 7 S HA 0.176 4.644 4.470 -0.003 0.000 0.272 7 S C -1.250 173.348 174.600 -0.004 0.000 1.149 7 S CA -0.213 57.985 58.200 -0.003 0.000 0.888 7 S CB 1.669 64.867 63.200 -0.003 0.000 1.110 7 S HN 0.172 8.481 8.310 -0.002 0.000 0.463 8 A N 2.634 125.451 122.820 -0.005 0.000 3.422 8 A HA 0.175 4.490 4.320 -0.007 0.000 0.271 8 A C -0.817 176.760 177.584 -0.011 0.000 1.104 8 A CA 0.105 52.138 52.037 -0.007 0.000 0.899 8 A CB 0.750 19.748 19.000 -0.004 0.000 1.309 8 A HN 0.322 8.469 8.150 -0.005 0.000 0.580 9 E N 2.954 123.146 120.200 -0.014 0.000 1.972 9 E HA 0.038 4.378 4.350 -0.017 0.000 0.292 9 E C -1.521 175.059 176.600 -0.034 0.000 1.193 9 E CA -0.012 56.375 56.400 -0.020 0.000 1.228 9 E CB -0.920 28.769 29.700 -0.018 0.000 1.167 9 E HN 0.406 8.758 8.360 -0.013 0.000 0.479 10 S N 1.274 116.956 115.700 -0.030 0.000 2.392 10 S HA 0.193 4.627 4.470 -0.059 0.000 0.246 10 S C -0.612 173.973 174.600 -0.026 0.000 0.999 10 S CA -0.181 57.994 58.200 -0.041 0.000 1.059 10 S CB 1.082 64.257 63.200 -0.042 0.000 1.194 10 S HN -0.232 8.020 8.310 -0.021 0.045 0.421 11 S N 2.318 118.003 115.700 -0.025 0.000 3.073 11 S HA 0.312 4.776 4.470 -0.010 0.000 0.252 11 S C -0.121 174.473 174.600 -0.011 0.000 0.953 11 S CA 0.138 58.330 58.200 -0.013 0.000 1.105 11 S CB 1.310 64.504 63.200 -0.009 0.000 1.070 11 S HN 0.681 8.971 8.310 -0.032 0.000 0.574 12 G N 0.744 109.534 108.800 -0.017 0.000 4.103 12 G HA2 0.036 3.995 3.960 -0.002 0.000 0.123 12 G HA3 0.036 3.993 3.960 -0.005 0.000 0.123 12 G C -0.562 174.332 174.900 -0.010 0.000 1.189 12 G CA 1.283 46.378 45.100 -0.008 0.000 1.111 12 G HN -0.314 7.959 8.290 -0.028 0.000 0.399 13 C N 1.816 121.104 119.300 -0.021 0.000 3.061 13 C HA 0.404 4.857 4.460 -0.012 0.000 0.249 13 C C -0.616 174.279 174.990 -0.159 0.000 2.060 13 C CA -0.559 58.448 59.018 -0.019 0.000 1.649 13 C CB 0.519 28.294 27.740 0.059 0.000 3.268 13 C HN -0.005 8.210 8.230 -0.025 0.000 0.457 14 N N 0.754 119.328 118.700 -0.209 0.000 2.395 14 N HA -0.057 4.438 4.740 -0.408 0.000 0.175 14 N C 0.482 175.682 175.510 -0.516 0.000 1.029 14 N CA 1.557 54.401 53.050 -0.345 0.000 0.897 14 N CB 0.238 38.630 38.487 -0.159 0.000 0.991 14 N HN -0.068 8.237 8.380 -0.126 0.000 0.441 15 S N -1.530 113.985 115.700 -0.309 0.000 2.526 15 S HA 0.060 4.418 4.470 -0.187 0.000 0.247 15 S C 0.029 174.568 174.600 -0.102 0.000 1.076 15 S CA -1.150 56.939 58.200 -0.184 0.000 1.105 15 S CB -1.085 62.081 63.200 -0.057 0.000 0.793 15 S HN -0.171 8.017 8.310 -0.203 0.000 0.458 16 H N -2.724 116.352 119.070 0.010 0.000 2.518 16 H HA -0.146 4.416 4.556 0.011 0.000 0.289 16 H C 0.475 175.798 175.328 -0.009 0.000 1.051 16 H CA 0.559 56.608 56.048 0.002 0.000 1.280 16 H CB -0.308 29.448 29.762 -0.010 0.000 1.380 16 H HN -0.451 7.138 8.280 -0.993 0.096 0.566 17 M N 1.673 121.452 119.600 0.299 0.000 2.250 17 M HA -0.037 4.469 4.480 0.043 0.000 0.337 17 M C -1.542 174.813 176.300 0.092 0.000 1.161 17 M CA -0.657 54.717 55.300 0.124 0.000 1.088 17 M CB 0.067 32.730 32.600 0.105 0.000 1.639 17 M HN -0.336 8.062 8.290 0.272 0.056 0.447 18 P HA 0.000 4.489 4.420 0.115 0.000 0.268 18 P C -0.976 176.423 177.300 0.165 0.000 1.205 18 P CA -0.480 62.683 63.100 0.105 0.000 0.771 18 P CB 0.517 32.259 31.700 0.071 0.000 0.858 19 Y N 3.178 123.520 120.300 0.071 0.000 2.712 19 Y HA -0.471 4.122 4.550 0.072 0.000 0.333 19 Y C 1.116 177.067 175.900 0.084 0.000 1.225 19 Y CA 1.708 59.850 58.100 0.069 0.000 1.499 19 Y CB 0.386 38.873 38.460 0.045 0.000 1.288 19 Y HN -0.021 8.431 8.280 0.287 0.000 0.575 20 G N 6.495 115.059 108.800 -0.394 0.000 2.279 20 G HA2 -0.392 3.404 3.960 -0.273 0.000 0.223 20 G HA3 -0.392 3.577 3.960 0.016 0.000 0.223 20 G C -0.319 174.540 174.900 -0.070 0.000 1.015 20 G CA -0.025 44.976 45.100 -0.164 0.000 0.621 20 G HN 0.275 8.060 8.290 -0.841 0.000 0.506 21 Y N 4.309 124.547 120.300 -0.103 0.000 2.263 21 Y HA -0.333 4.192 4.550 -0.041 0.000 0.292 21 Y C -0.247 175.608 175.900 -0.076 0.000 1.130 21 Y CA 3.550 61.616 58.100 -0.058 0.000 1.179 21 Y CB 0.304 38.752 38.460 -0.020 0.000 0.998 21 Y HN -0.403 7.870 8.280 0.134 0.087 0.532 22 A N -5.046 117.782 122.820 0.014 0.000 2.209 22 A HA -0.221 4.096 4.320 -0.006 0.000 0.212 22 A C -0.517 176.986 177.584 -0.134 0.000 1.158 22 A CA 1.431 53.438 52.037 -0.050 0.000 0.742 22 A CB -0.745 18.225 19.000 -0.050 0.000 0.790 22 A HN 0.484 8.649 8.150 0.026 0.000 0.472 23 A N -4.576 118.137 122.820 -0.178 0.000 2.431 23 A HA 0.302 4.545 4.320 -0.128 0.000 0.239 23 A C 0.681 178.175 177.584 -0.150 0.000 1.230 23 A CA 0.642 52.586 52.037 -0.155 0.000 0.928 23 A CB 0.596 19.494 19.000 -0.168 0.000 1.006 23 A HN -0.535 7.294 8.150 -0.185 0.210 0.520 24 Q N -0.043 119.631 119.800 -0.211 0.000 2.349 24 Q HA -0.083 4.171 4.340 -0.144 0.000 0.209 24 Q C 1.549 177.416 176.000 -0.223 0.000 0.920 24 Q CA 2.012 57.686 55.803 -0.214 0.000 0.901 24 Q CB 0.066 28.639 28.738 -0.274 0.000 1.021 24 Q HN -0.437 7.551 8.270 -0.264 0.123 0.519 25 A N 1.000 123.653 122.820 -0.278 0.000 1.858 25 A HA -0.293 3.908 4.320 -0.198 0.000 0.216 25 A C 1.919 179.434 177.584 -0.116 0.000 1.190 25 A CA 3.352 55.269 52.037 -0.200 0.000 0.617 25 A CB -0.805 18.085 19.000 -0.184 0.000 0.827 25 A HN -0.463 7.482 8.150 -0.342 0.000 0.443 26 R N -1.069 119.372 120.500 -0.099 0.000 2.092 26 R HA -0.246 4.063 4.340 -0.051 0.000 0.231 26 R C 1.749 178.015 176.300 -0.057 0.000 1.119 26 R CA 2.351 58.413 56.100 -0.064 0.000 0.970 26 R CB -0.656 29.611 30.300 -0.055 0.000 0.864 26 R HN 0.320 8.521 8.270 -0.114 0.000 0.440 27 A N -1.065 121.713 122.820 -0.070 0.000 1.972 27 A HA -0.182 4.114 4.320 -0.041 0.000 0.219 27 A C 2.382 179.938 177.584 -0.046 0.000 1.169 27 A CA 2.953 54.958 52.037 -0.053 0.000 0.635 27 A CB -0.688 18.276 19.000 -0.060 0.000 0.810 27 A HN -0.388 7.708 8.150 -0.091 0.000 0.446 28 R N -2.630 117.834 120.500 -0.059 0.000 2.140 28 R HA -0.122 4.198 4.340 -0.033 0.000 0.213 28 R C 2.099 178.379 176.300 -0.032 0.000 1.059 28 R CA 2.417 58.490 56.100 -0.045 0.000 1.000 28 R CB -0.061 30.203 30.300 -0.061 0.000 0.910 28 R HN -0.020 8.186 8.270 -0.081 0.016 0.455 29 E N -0.117 120.060 120.200 -0.038 0.000 2.150 29 E HA -0.263 4.075 4.350 -0.021 0.000 0.193 29 E C 2.586 179.181 176.600 -0.009 0.000 0.985 29 E CA 2.717 59.103 56.400 -0.024 0.000 0.814 29 E CB 0.134 29.816 29.700 -0.029 0.000 0.752 29 E HN 0.099 8.252 8.360 -0.052 0.176 0.466 30 R N -1.877 118.616 120.500 -0.011 0.000 2.152 30 R HA -0.252 4.091 4.340 0.006 0.000 0.232 30 R C 1.786 178.099 176.300 0.021 0.000 1.117 30 R CA 2.868 58.969 56.100 0.002 0.000 0.981 30 R CB -0.942 29.354 30.300 -0.008 0.000 0.870 30 R HN 0.215 8.354 8.270 -0.022 0.118 0.451 31 E N -1.245 118.967 120.200 0.019 0.000 2.204 31 E HA -0.260 4.119 4.350 0.047 0.000 0.194 31 E C 0.974 177.624 176.600 0.084 0.000 0.989 31 E CA 2.604 59.031 56.400 0.044 0.000 0.824 31 E CB -0.432 29.283 29.700 0.025 0.000 0.756 31 E HN -0.475 7.750 8.360 0.003 0.137 0.477 32 R N -2.826 117.703 120.500 0.049 0.000 2.115 32 R HA -0.217 4.120 4.340 -0.005 0.000 0.230 32 R C 1.629 177.992 176.300 0.105 0.000 1.111 32 R CA 2.609 58.727 56.100 0.030 0.000 0.976 32 R CB 0.024 30.321 30.300 -0.005 0.000 0.870 32 R HN -0.591 7.568 8.270 0.025 0.127 0.445 33 L N -3.340 117.958 121.223 0.125 0.000 2.286 33 L HA 0.089 4.540 4.340 0.186 0.000 0.203 33 L C 1.465 178.440 176.870 0.175 0.000 1.068 33 L CA 1.313 56.247 54.840 0.157 0.000 0.811 33 L CB 0.704 42.802 42.059 0.066 0.000 0.989 33 L HN -0.847 7.314 8.230 0.079 0.117 0.467 34 A N -2.608 120.264 122.820 0.086 0.000 2.462 34 A HA 0.187 4.456 4.320 -0.085 0.000 0.261 34 A C -1.132 176.413 177.584 -0.065 0.000 1.323 34 A CA -0.644 51.378 52.037 -0.025 0.000 0.913 34 A CB -0.202 18.787 19.000 -0.018 0.000 1.028 34 A HN 0.325 8.411 8.150 0.079 0.111 0.511 35 H N -2.391 116.673 119.070 -0.009 0.000 3.327 35 H HA -0.240 4.324 4.556 -0.009 -0.014 0.229 35 H C -0.966 174.358 175.328 -0.007 0.000 0.895 35 H CA -0.426 55.617 56.048 -0.009 0.000 1.380 35 H CB -1.680 28.077 29.762 -0.008 0.000 1.545 35 H HN -0.480 7.908 8.280 0.343 0.099 0.509 36 S N 0.000 115.657 115.700 -0.071 0.000 2.498 36 S HA 0.000 4.386 4.470 -0.140 0.000 0.327 36 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 36 S CB 0.000 63.149 63.200 -0.086 0.000 0.593 36 S HN 0.000 8.300 8.310 -0.017 0.000 0.517