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 1h8e_1_I DATA FIRST_RESID 1 DATA SEQUENCE VAYWRQAGLS YIRYSQICAK AVRDAXXXXX XXXXXXTSGS TIKIVKV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.942 176.094 -0.253 0.000 1.182 1 V CA 0.000 62.176 62.300 -0.207 0.000 1.235 1 V CB 0.000 31.712 31.823 -0.186 0.000 1.184 2 A N 2.374 124.911 122.820 -0.472 0.000 2.259 2 A HA 0.737 5.057 4.320 0.000 0.000 0.278 2 A C 0.676 177.962 177.584 -0.496 0.000 1.107 2 A CA 0.435 52.149 52.037 -0.538 0.000 0.828 2 A CB 0.204 18.672 19.000 -0.887 0.000 1.111 2 A HN 1.596 nan 8.150 nan 0.000 0.498 3 Y N -1.150 119.006 120.300 -0.240 0.000 2.145 3 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 3 Y C 2.116 177.975 175.900 -0.067 0.000 1.145 3 Y CA 1.513 59.564 58.100 -0.080 0.000 1.148 3 Y CB -0.885 37.620 38.460 0.074 0.000 0.981 3 Y HN 0.752 nan 8.280 nan 0.000 0.507 4 W N 2.093 123.266 121.300 -0.211 0.000 2.374 4 W HA 0.048 4.708 4.660 0.000 0.000 0.288 4 W C 1.115 177.622 176.519 -0.019 0.000 1.218 4 W CA 0.384 57.690 57.345 -0.065 0.000 1.245 4 W CB -1.061 28.294 29.460 -0.176 0.000 1.126 4 W HN 0.045 nan 8.180 nan 0.000 0.545 5 R N 1.469 121.567 120.500 -0.671 0.000 2.738 5 R HA 0.003 4.343 4.340 0.000 0.000 0.275 5 R C 1.324 177.506 176.300 -0.197 0.000 1.121 5 R CA 0.961 56.815 56.100 -0.410 0.000 1.207 5 R CB 0.333 30.230 30.300 -0.672 0.000 1.141 5 R HN 0.025 nan 8.270 nan 0.000 0.571 6 Q N -0.746 118.988 119.800 -0.110 0.000 2.414 6 Q HA -0.284 4.057 4.340 0.000 0.000 0.150 6 Q C 0.068 176.070 176.000 0.003 0.000 1.083 6 Q CA 2.167 57.938 55.803 -0.052 0.000 1.241 6 Q CB -1.686 27.015 28.738 -0.061 0.000 1.177 6 Q HN 0.704 nan 8.270 nan 0.000 0.985 7 A N -1.000 121.840 122.820 0.033 0.000 2.430 7 A HA 0.645 4.965 4.320 0.000 0.000 0.243 7 A C 1.586 179.231 177.584 0.103 0.000 1.254 7 A CA 0.947 53.036 52.037 0.087 0.000 0.914 7 A CB 0.028 19.116 19.000 0.148 0.000 0.998 7 A HN 1.407 nan 8.150 nan 0.000 0.515 8 G N -0.976 107.876 108.800 0.087 0.000 2.268 8 G HA2 -0.215 3.745 3.960 0.000 0.000 0.240 8 G HA3 -0.215 3.745 3.960 0.000 0.000 0.240 8 G C 0.102 175.095 174.900 0.156 0.000 1.010 8 G CA 0.255 45.413 45.100 0.097 0.000 0.618 8 G HN 0.399 nan 8.290 nan 0.000 0.516 9 L N 2.102 123.474 121.223 0.247 0.000 2.483 9 L HA 0.550 4.890 4.340 0.000 0.000 0.275 9 L C 1.358 178.523 176.870 0.491 0.000 1.220 9 L CA 0.973 56.011 54.840 0.330 0.000 0.833 9 L CB 1.122 43.410 42.059 0.382 0.000 1.102 9 L HN 0.653 nan 8.230 nan 0.000 0.490 10 S N 0.808 116.703 115.700 0.324 0.000 2.768 10 S HA 0.320 4.790 4.470 0.000 0.000 0.300 10 S C 0.722 175.413 174.600 0.151 0.000 1.122 10 S CA -0.413 58.015 58.200 0.380 0.000 0.995 10 S CB 0.371 63.685 63.200 0.191 0.000 1.195 10 S HN 0.517 nan 8.310 nan 0.000 0.547 11 Y N 0.279 120.628 120.300 0.081 0.000 2.286 11 Y HA 0.113 4.663 4.550 0.000 0.000 0.293 11 Y C 1.887 177.723 175.900 -0.106 0.000 1.124 11 Y CA 1.188 59.191 58.100 -0.161 0.000 1.178 11 Y CB -0.232 38.244 38.460 0.027 0.000 1.010 11 Y HN 0.548 nan 8.280 nan 0.000 0.536 12 I N 0.390 120.931 120.570 -0.048 0.000 2.208 12 I HA -0.280 3.890 4.170 0.000 0.000 0.245 12 I C 2.435 178.431 176.117 -0.202 0.000 1.097 12 I CA 1.445 62.689 61.300 -0.093 0.000 1.363 12 I CB -1.157 36.843 38.000 -0.001 0.000 1.051 12 I HN 0.207 nan 8.210 nan 0.000 0.413 13 R N 0.774 121.167 120.500 -0.178 0.000 2.091 13 R HA -0.248 4.092 4.340 0.000 0.000 0.238 13 R C 2.422 178.535 176.300 -0.311 0.000 1.136 13 R CA 1.697 57.685 56.100 -0.187 0.000 0.959 13 R CB -1.256 28.977 30.300 -0.112 0.000 0.856 13 R HN 0.402 nan 8.270 nan 0.000 0.437 14 Y N -0.024 119.872 120.300 -0.675 0.000 2.114 14 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 14 Y C 2.546 178.048 175.900 -0.663 0.000 1.143 14 Y CA 2.271 59.863 58.100 -0.846 0.000 1.135 14 Y CB -0.787 36.830 38.460 -1.406 0.000 0.980 14 Y HN 0.198 nan 8.280 nan 0.000 0.499 15 S N -0.223 115.129 115.700 -0.581 0.000 2.383 15 S HA -0.307 4.163 4.470 0.000 0.000 0.229 15 S C 2.078 176.487 174.600 -0.319 0.000 1.030 15 S CA 1.714 59.664 58.200 -0.416 0.000 1.002 15 S CB -0.517 62.502 63.200 -0.302 0.000 0.829 15 S HN 0.734 nan 8.310 nan 0.000 0.467 16 Q N 0.146 119.779 119.800 -0.279 0.000 2.045 16 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 16 Q C 2.103 177.979 176.000 -0.206 0.000 0.991 16 Q CA 2.148 57.834 55.803 -0.195 0.000 0.851 16 Q CB -0.233 28.408 28.738 -0.163 0.000 0.911 16 Q HN 0.592 nan 8.270 nan 0.000 0.418 17 I N 0.104 120.511 120.570 -0.271 0.000 2.142 17 I HA -0.323 3.847 4.170 0.000 0.000 0.240 17 I C 2.542 178.493 176.117 -0.276 0.000 1.078 17 I CA 0.994 62.138 61.300 -0.259 0.000 1.343 17 I CB -1.075 36.746 38.000 -0.298 0.000 1.046 17 I HN 0.432 nan 8.210 nan 0.000 0.405 18 C N 1.270 120.328 119.300 -0.403 0.000 2.413 18 C HA -0.103 4.357 4.460 0.000 0.000 0.276 18 C C 3.246 178.124 174.990 -0.188 0.000 1.248 18 C CA 0.653 59.482 59.018 -0.315 0.000 1.742 18 C CB -1.451 26.049 27.740 -0.401 0.000 2.017 18 C HN 0.611 nan 8.230 nan 0.000 0.481 19 A N 0.826 123.543 122.820 -0.172 0.000 1.892 19 A HA -0.276 4.044 4.320 0.000 0.000 0.218 19 A C 2.294 179.825 177.584 -0.089 0.000 1.188 19 A CA 2.265 54.238 52.037 -0.107 0.000 0.631 19 A CB -0.663 18.279 19.000 -0.097 0.000 0.822 19 A HN 0.682 nan 8.150 nan 0.000 0.447 20 K N -0.434 119.905 120.400 -0.102 0.000 2.057 20 K HA -0.093 4.228 4.320 0.000 0.000 0.207 20 K C 2.210 178.767 176.600 -0.072 0.000 1.049 20 K CA 1.226 57.465 56.287 -0.080 0.000 0.931 20 K CB -0.349 32.100 32.500 -0.084 0.000 0.714 20 K HN 0.375 nan 8.250 nan 0.000 0.440 21 A N 0.912 123.679 122.820 -0.088 0.000 1.883 21 A HA -0.133 4.187 4.320 0.000 0.000 0.217 21 A C 2.259 179.811 177.584 -0.055 0.000 1.186 21 A CA 1.832 53.826 52.037 -0.072 0.000 0.624 21 A CB -0.776 18.173 19.000 -0.085 0.000 0.822 21 A HN 0.174 nan 8.150 nan 0.000 0.444 22 V N 0.007 119.887 119.914 -0.057 0.000 2.324 22 V HA -0.326 3.795 4.120 0.000 0.000 0.250 22 V C 2.609 178.684 176.094 -0.033 0.000 1.060 22 V CA 2.354 64.630 62.300 -0.039 0.000 1.042 22 V CB -0.927 30.875 31.823 -0.036 0.000 0.650 22 V HN 0.520 nan 8.190 nan 0.000 0.450 23 R N 0.024 120.502 120.500 -0.037 0.000 2.080 23 R HA -0.192 4.148 4.340 0.000 0.000 0.236 23 R C 2.167 178.451 176.300 -0.027 0.000 1.137 23 R CA 2.019 58.101 56.100 -0.031 0.000 0.943 23 R CB -0.574 29.705 30.300 -0.034 0.000 0.846 23 R HN 0.530 nan 8.270 nan 0.000 0.431 24 D N 0.488 120.869 120.400 -0.031 0.000 2.182 24 D HA -0.081 4.559 4.640 0.000 0.000 0.201 24 D C 0.828 177.115 176.300 -0.022 0.000 0.986 24 D CA 1.022 55.007 54.000 -0.026 0.000 0.847 24 D CB -0.279 40.504 40.800 -0.029 0.000 0.942 24 D HN 0.265 nan 8.370 nan 0.000 0.467 38 S N -1.588 114.101 115.700 -0.018 0.000 3.521 38 S HA -0.082 4.388 4.470 0.000 0.000 0.362 38 S C 0.637 175.225 174.600 -0.020 0.000 1.044 38 S CA 0.950 59.136 58.200 -0.022 0.000 1.091 38 S CB -2.169 61.015 63.200 -0.026 0.000 0.908 38 S HN 1.795 nan 8.310 nan 0.000 0.473 39 G N -0.357 108.434 108.800 -0.016 0.000 2.531 39 G HA2 0.655 4.615 3.960 0.000 0.000 0.281 39 G HA3 0.655 4.615 3.960 0.000 0.000 0.281 39 G C -0.098 174.793 174.900 -0.015 0.000 1.382 39 G CA -0.281 44.810 45.100 -0.014 0.000 1.045 39 G HN 1.389 nan 8.290 nan 0.000 0.533 40 S N -2.009 113.683 115.700 -0.012 0.000 2.855 40 S HA 0.209 4.679 4.470 0.000 0.000 0.140 40 S C 0.864 175.458 174.600 -0.009 0.000 1.025 40 S CA 0.095 58.288 58.200 -0.012 0.000 1.053 40 S CB -0.367 62.825 63.200 -0.014 0.000 1.695 40 S HN 0.537 nan 8.310 nan 0.000 0.502 41 T N 2.169 116.718 114.554 -0.007 0.000 2.812 41 T HA 0.117 4.467 4.350 0.000 0.000 0.264 41 T C 1.214 175.912 174.700 -0.005 0.000 1.042 41 T CA 0.403 62.500 62.100 -0.006 0.000 1.140 41 T CB -0.134 68.731 68.868 -0.005 0.000 0.870 41 T HN 0.562 nan 8.240 nan 0.000 0.445 42 I N 2.621 123.188 120.570 -0.004 0.000 3.156 42 I HA -0.062 4.108 4.170 0.000 0.000 0.327 42 I C 0.367 176.482 176.117 -0.003 0.000 1.194 42 I CA 0.807 62.105 61.300 -0.003 0.000 1.473 42 I CB 0.108 38.106 38.000 -0.003 0.000 1.294 42 I HN 0.226 nan 8.210 nan 0.000 0.548 43 K N 7.207 127.606 120.400 -0.002 0.000 2.464 43 K HA 0.494 4.814 4.320 0.000 0.000 0.253 43 K C -0.972 175.628 176.600 0.000 0.000 0.933 43 K CA -0.642 55.644 56.287 -0.001 0.000 0.801 43 K CB 1.293 33.792 32.500 -0.001 0.000 1.271 43 K HN 0.317 nan 8.250 nan 0.000 0.430 44 I N 4.032 124.602 120.570 0.001 0.000 2.474 44 I HA 0.227 4.397 4.170 0.000 0.000 0.287 44 I C -0.296 175.822 176.117 0.002 0.000 1.048 44 I CA -0.802 60.499 61.300 0.002 0.000 1.383 44 I CB 1.245 39.247 38.000 0.003 0.000 1.412 44 I HN 0.344 nan 8.210 nan 0.000 0.531 45 V N 6.478 126.393 119.914 0.003 0.000 2.313 45 V HA 0.152 4.272 4.120 0.000 0.000 0.262 45 V C 0.238 176.334 176.094 0.003 0.000 1.011 45 V CA -0.926 61.375 62.300 0.003 0.000 0.858 45 V CB 0.363 32.187 31.823 0.002 0.000 1.104 45 V HN 0.733 nan 8.190 nan 0.000 0.456 46 K N 2.928 123.330 120.400 0.003 0.000 2.285 46 K HA 0.770 5.090 4.320 0.000 0.000 0.286 46 K C -0.831 175.771 176.600 0.004 0.000 1.072 46 K CA -0.312 55.978 56.287 0.004 0.000 0.913 46 K CB 1.679 34.182 32.500 0.005 0.000 1.067 46 K HN 0.289 nan 8.250 nan 0.000 0.479 47 V N 0.000 119.916 119.914 0.004 0.000 0.000 47 V HA 0.000 4.120 4.120 0.000 0.000 0.000 47 V CA 0.000 62.302 62.300 0.003 0.000 0.000 47 V CB 0.000 31.825 31.823 0.003 0.000 0.000 47 V HN 0.000 nan 8.190 nan 0.000 0.000