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 1uo4_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKGEE ILSKLYHIEN ELARIKKLLG E 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.302 176.300 0.004 0.000 1.140 2 M CA 0.000 55.302 55.300 0.003 0.000 0.988 2 M CB 0.000 32.601 32.600 0.002 0.000 1.302 3 K N 2.066 122.468 120.400 0.004 0.000 2.228 3 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 3 K C 1.211 177.814 176.600 0.005 0.000 1.051 3 K CA 1.618 57.908 56.287 0.004 0.000 0.960 3 K CB -0.148 32.354 32.500 0.004 0.000 0.743 3 K HN 0.793 nan 8.250 nan 0.000 0.458 4 Q N 1.201 121.003 119.800 0.004 0.000 2.096 4 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 4 Q C 2.013 178.016 176.000 0.004 0.000 0.982 4 Q CA 1.869 57.674 55.803 0.004 0.000 0.850 4 Q CB -0.130 28.609 28.738 0.003 0.000 0.901 4 Q HN 0.518 nan 8.270 nan 0.000 0.422 5 I N 0.395 120.967 120.570 0.004 0.000 2.252 5 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 5 I C 2.450 178.570 176.117 0.006 0.000 1.102 5 I CA 1.269 62.571 61.300 0.004 0.000 1.385 5 I CB -0.312 37.690 38.000 0.004 0.000 1.064 5 I HN 0.348 nan 8.210 nan 0.000 0.414 6 E N 0.995 121.199 120.200 0.007 0.000 2.058 6 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 6 E C 1.658 178.264 176.600 0.011 0.000 0.997 6 E CA 1.688 58.093 56.400 0.009 0.000 0.801 6 E CB 0.100 29.805 29.700 0.008 0.000 0.746 6 E HN 0.399 nan 8.360 nan 0.000 0.450 7 D N 0.056 120.462 120.400 0.010 0.000 2.144 7 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 7 D C 1.822 178.129 176.300 0.012 0.000 0.984 7 D CA 0.947 54.953 54.000 0.011 0.000 0.834 7 D CB -0.142 40.663 40.800 0.008 0.000 0.955 7 D HN -0.022 nan 8.370 nan 0.000 0.465 8 K N 0.827 121.232 120.400 0.009 0.000 2.097 8 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 8 K C 1.975 178.582 176.600 0.012 0.000 1.049 8 K CA 1.383 57.676 56.287 0.009 0.000 0.933 8 K CB -0.808 31.696 32.500 0.006 0.000 0.717 8 K HN 0.126 nan 8.250 nan 0.000 0.442 9 G N 0.685 109.492 108.800 0.012 0.000 2.476 9 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 9 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 9 G C 1.279 176.193 174.900 0.023 0.000 1.164 9 G CA 1.080 46.188 45.100 0.014 0.000 0.768 9 G HN 0.477 nan 8.290 nan 0.000 0.560 10 E N 0.034 120.251 120.200 0.028 0.000 2.058 10 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 10 E C 2.327 178.954 176.600 0.046 0.000 0.997 10 E CA 1.134 57.558 56.400 0.040 0.000 0.801 10 E CB -0.176 29.544 29.700 0.032 0.000 0.746 10 E HN 0.660 nan 8.360 nan 0.000 0.450 11 E N 0.864 121.083 120.200 0.032 0.000 2.077 11 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 11 E C 2.135 178.755 176.600 0.034 0.000 0.989 11 E CA 0.833 57.251 56.400 0.030 0.000 0.800 11 E CB -0.046 29.664 29.700 0.016 0.000 0.746 11 E HN 0.209 nan 8.360 nan 0.000 0.452 12 I N 0.711 121.296 120.570 0.025 0.000 2.163 12 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 12 I C 2.536 178.669 176.117 0.025 0.000 1.085 12 I CA 0.637 61.949 61.300 0.020 0.000 1.347 12 I CB -0.287 37.718 38.000 0.008 0.000 1.044 12 I HN 0.245 nan 8.210 nan 0.000 0.408 13 L N 0.261 121.504 121.223 0.033 0.000 2.042 13 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 13 L C 2.670 179.614 176.870 0.123 0.000 1.076 13 L CA 2.041 56.903 54.840 0.036 0.000 0.749 13 L CB -0.747 41.349 42.059 0.060 0.000 0.893 13 L HN 0.190 nan 8.230 nan 0.000 0.432 14 S N -1.131 114.666 115.700 0.161 0.000 2.383 14 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 14 S C 2.024 176.734 174.600 0.185 0.000 1.030 14 S CA 1.201 59.524 58.200 0.205 0.000 1.002 14 S CB -0.234 63.036 63.200 0.118 0.000 0.829 14 S HN 0.426 nan 8.310 nan 0.000 0.467 15 K N 1.334 121.799 120.400 0.109 0.000 2.097 15 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 15 K C 2.042 178.714 176.600 0.121 0.000 1.049 15 K CA 0.843 57.193 56.287 0.105 0.000 0.933 15 K CB -0.922 31.609 32.500 0.051 0.000 0.717 15 K HN 0.435 nan 8.250 nan 0.000 0.442 16 L N -0.466 120.788 121.223 0.053 0.000 2.093 16 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 16 L C 2.344 179.204 176.870 -0.016 0.000 1.085 16 L CA 1.197 56.023 54.840 -0.022 0.000 0.755 16 L CB -0.549 41.441 42.059 -0.115 0.000 0.904 16 L HN 0.053 nan 8.230 nan 0.000 0.435 17 Y N -1.068 119.261 120.300 0.048 0.000 2.181 17 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 17 Y C 2.840 178.765 175.900 0.041 0.000 1.146 17 Y CA 1.607 59.730 58.100 0.038 0.000 1.164 17 Y CB -0.630 37.853 38.460 0.038 0.000 0.982 17 Y HN 0.222 nan 8.280 nan 0.000 0.515 18 H N 0.221 119.386 119.070 0.158 0.000 2.319 18 H HA -0.184 4.372 4.556 0.000 0.000 0.299 18 H C 2.161 177.524 175.328 0.057 0.000 1.092 18 H CA 2.197 58.297 56.048 0.087 0.000 1.302 18 H CB -0.281 29.518 29.762 0.061 0.000 1.373 18 H HN 0.332 nan 8.280 nan 0.000 0.497 19 I N 0.931 121.538 120.570 0.061 0.000 2.208 19 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 19 I C 2.550 178.638 176.117 -0.047 0.000 1.097 19 I CA 1.414 62.712 61.300 -0.002 0.000 1.363 19 I CB -0.292 37.729 38.000 0.035 0.000 1.051 19 I HN 0.338 nan 8.210 nan 0.000 0.413 20 E N 0.666 120.854 120.200 -0.019 0.000 2.110 20 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 20 E C 1.865 178.448 176.600 -0.028 0.000 0.988 20 E CA 1.042 57.434 56.400 -0.013 0.000 0.804 20 E CB -0.137 29.575 29.700 0.020 0.000 0.745 20 E HN 0.506 nan 8.360 nan 0.000 0.458 21 N N 1.050 119.716 118.700 -0.057 0.000 2.188 21 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 21 N C 1.550 176.986 175.510 -0.123 0.000 1.018 21 N CA 0.908 53.905 53.050 -0.088 0.000 0.858 21 N CB -0.150 38.269 38.487 -0.114 0.000 0.989 21 N HN 0.304 nan 8.380 nan 0.000 0.426 22 E N 0.797 120.885 120.200 -0.186 0.000 2.051 22 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 22 E C 2.055 178.615 176.600 -0.067 0.000 0.991 22 E CA 0.671 56.989 56.400 -0.136 0.000 0.799 22 E CB -0.159 29.460 29.700 -0.134 0.000 0.748 22 E HN 0.277 nan 8.360 nan 0.000 0.449 23 L N 0.610 121.801 121.223 -0.053 0.000 2.046 23 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 23 L C 2.593 179.447 176.870 -0.025 0.000 1.077 23 L CA 0.935 55.756 54.840 -0.031 0.000 0.747 23 L CB -0.452 41.592 42.059 -0.024 0.000 0.896 23 L HN 0.155 nan 8.230 nan 0.000 0.432 24 A N 0.261 123.065 122.820 -0.027 0.000 1.883 24 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 24 A C 2.360 179.933 177.584 -0.018 0.000 1.186 24 A CA 1.784 53.811 52.037 -0.018 0.000 0.624 24 A CB -0.520 18.471 19.000 -0.015 0.000 0.822 24 A HN 0.343 nan 8.150 nan 0.000 0.444 25 R N -0.778 119.706 120.500 -0.026 0.000 2.081 25 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 25 R C 1.996 178.287 176.300 -0.015 0.000 1.131 25 R CA 1.614 57.701 56.100 -0.021 0.000 0.960 25 R CB -0.462 29.823 30.300 -0.026 0.000 0.856 25 R HN 0.574 nan 8.270 nan 0.000 0.436 26 I N 0.802 121.362 120.570 -0.017 0.000 2.353 26 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 26 I C 2.011 178.123 176.117 -0.009 0.000 1.119 26 I CA 1.283 62.576 61.300 -0.012 0.000 1.417 26 I CB -0.065 37.927 38.000 -0.012 0.000 1.078 26 I HN 0.092 nan 8.210 nan 0.000 0.421 27 K N 0.819 121.213 120.400 -0.010 0.000 2.097 27 K HA -0.180 4.139 4.320 -0.000 0.000 0.206 27 K C 2.070 178.667 176.600 -0.006 0.000 1.049 27 K CA 1.353 57.635 56.287 -0.007 0.000 0.933 27 K CB -0.040 32.456 32.500 -0.007 0.000 0.717 27 K HN 0.234 nan 8.250 nan 0.000 0.442 28 K N 0.701 121.097 120.400 -0.006 0.000 2.062 28 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 28 K C 2.005 178.603 176.600 -0.004 0.000 1.051 28 K CA 0.932 57.216 56.287 -0.005 0.000 0.941 28 K CB -0.090 32.407 32.500 -0.005 0.000 0.719 28 K HN 0.031 nan 8.250 nan 0.000 0.440 29 L N 0.877 122.097 121.223 -0.005 0.000 2.129 29 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 29 L C 1.749 178.617 176.870 -0.003 0.000 1.087 29 L CA 1.046 55.883 54.840 -0.004 0.000 0.757 29 L CB -0.250 41.806 42.059 -0.004 0.000 0.896 29 L HN 0.197 nan 8.230 nan 0.000 0.434 30 L N -0.547 120.674 121.223 -0.003 0.000 2.653 30 L HA 0.204 4.544 4.340 -0.000 0.000 0.231 30 L C 1.484 178.353 176.870 -0.003 0.000 1.153 30 L CA 0.218 55.057 54.840 -0.003 0.000 0.933 30 L CB -0.342 41.715 42.059 -0.003 0.000 1.175 30 L HN 0.408 nan 8.230 nan 0.000 0.473 31 G N 0.491 109.289 108.800 -0.003 0.000 2.200 31 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 31 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 31 G C 0.401 175.300 174.900 -0.002 0.000 0.993 31 G CA 0.566 45.664 45.100 -0.002 0.000 0.701 31 G HN 0.479 nan 8.290 nan 0.000 0.524 32 E N 0.000 120.198 120.200 -0.003 0.000 2.725 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 32 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 32 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440