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 1uo3_1_B DATA FIRST_RESID 3 DATA SEQUENCE KQIEDKGEEI LSKLYHIENE LARIKKLLGE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.289 56.287 0.003 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 Q N 0.835 120.637 119.800 0.002 0.000 2.050 4 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 4 Q C 1.917 177.918 176.000 0.002 0.000 0.980 4 Q CA 1.951 57.755 55.803 0.002 0.000 0.840 4 Q CB -0.085 28.654 28.738 0.001 0.000 0.898 4 Q HN 0.454 nan 8.270 nan 0.000 0.424 5 I N 0.905 121.476 120.570 0.002 0.000 2.286 5 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 5 I C 2.046 178.165 176.117 0.002 0.000 1.115 5 I CA 1.193 62.493 61.300 0.001 0.000 1.392 5 I CB -0.208 37.792 38.000 0.001 0.000 1.065 5 I HN 0.246 nan 8.210 nan 0.000 0.418 6 E N 0.532 120.734 120.200 0.004 0.000 2.152 6 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 6 E C 1.547 178.152 176.600 0.008 0.000 0.983 6 E CA 1.135 57.539 56.400 0.006 0.000 0.818 6 E CB -0.077 29.627 29.700 0.007 0.000 0.758 6 E HN 0.462 nan 8.360 nan 0.000 0.467 7 D N 0.628 121.032 120.400 0.007 0.000 2.149 7 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 7 D C 1.797 178.102 176.300 0.007 0.000 0.972 7 D CA 0.780 54.785 54.000 0.008 0.000 0.835 7 D CB 0.057 40.861 40.800 0.006 0.000 0.966 7 D HN -0.095 nan 8.370 nan 0.000 0.476 8 K N 0.485 120.887 120.400 0.005 0.000 2.026 8 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 8 K C 2.148 178.750 176.600 0.002 0.000 1.048 8 K CA 1.129 57.418 56.287 0.003 0.000 0.929 8 K CB -0.895 31.605 32.500 0.000 0.000 0.713 8 K HN 0.204 nan 8.250 nan 0.000 0.439 9 G N 1.919 110.720 108.800 0.002 0.000 2.529 9 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 9 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 9 G C 1.437 176.340 174.900 0.005 0.000 1.177 9 G CA 0.859 45.959 45.100 0.001 0.000 0.773 9 G HN 0.286 nan 8.290 nan 0.000 0.573 10 E N 0.172 120.382 120.200 0.016 0.000 2.153 10 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 10 E C 2.285 178.905 176.600 0.032 0.000 0.988 10 E CA 0.846 57.264 56.400 0.031 0.000 0.811 10 E CB -0.257 29.463 29.700 0.033 0.000 0.746 10 E HN 0.725 nan 8.360 nan 0.000 0.466 11 E N 0.234 120.446 120.200 0.019 0.000 2.106 11 E HA -0.113 4.236 4.350 -0.000 0.000 0.192 11 E C 2.190 178.797 176.600 0.012 0.000 0.984 11 E CA 0.520 56.931 56.400 0.018 0.000 0.806 11 E CB -0.010 29.696 29.700 0.010 0.000 0.750 11 E HN 0.187 nan 8.360 nan 0.000 0.458 12 I N 0.786 121.356 120.570 0.000 0.000 2.179 12 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 12 I C 2.398 178.492 176.117 -0.037 0.000 1.088 12 I CA 0.838 62.129 61.300 -0.015 0.000 1.357 12 I CB -0.116 37.872 38.000 -0.021 0.000 1.051 12 I HN 0.216 nan 8.210 nan 0.000 0.409 13 L N 0.280 121.477 121.223 -0.043 0.000 2.046 13 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 13 L C 2.822 179.638 176.870 -0.090 0.000 1.077 13 L CA 1.890 56.656 54.840 -0.124 0.000 0.747 13 L CB -0.536 41.500 42.059 -0.038 0.000 0.896 13 L HN 0.395 nan 8.230 nan 0.000 0.432 14 S N -0.822 114.925 115.700 0.080 0.000 2.402 14 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 14 S C 1.914 176.604 174.600 0.149 0.000 1.021 14 S CA 0.611 58.927 58.200 0.193 0.000 0.974 14 S CB -0.230 63.054 63.200 0.141 0.000 0.800 14 S HN 0.330 nan 8.310 nan 0.000 0.484 15 K N 1.153 121.596 120.400 0.072 0.000 2.097 15 K HA 0.088 4.408 4.320 -0.000 0.000 0.206 15 K C 2.120 178.767 176.600 0.078 0.000 1.049 15 K CA 1.109 57.447 56.287 0.085 0.000 0.933 15 K CB -0.545 31.981 32.500 0.044 0.000 0.717 15 K HN 0.422 nan 8.250 nan 0.000 0.442 16 L N -0.217 120.988 121.223 -0.029 0.000 2.093 16 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 16 L C 2.322 179.145 176.870 -0.078 0.000 1.085 16 L CA 1.125 55.906 54.840 -0.099 0.000 0.755 16 L CB -0.495 41.438 42.059 -0.209 0.000 0.904 16 L HN 0.089 nan 8.230 nan 0.000 0.435 17 Y N -0.964 119.364 120.300 0.047 0.000 2.224 17 Y HA -0.287 4.263 4.550 0.000 0.000 0.289 17 Y C 2.781 178.717 175.900 0.060 0.000 1.146 17 Y CA 1.642 59.768 58.100 0.044 0.000 1.182 17 Y CB -0.775 37.712 38.460 0.046 0.000 0.983 17 Y HN 0.233 nan 8.280 nan 0.000 0.524 18 H N -0.190 118.972 119.070 0.153 0.000 2.321 18 H HA -0.123 4.432 4.556 -0.000 0.000 0.300 18 H C 2.078 177.438 175.328 0.054 0.000 1.087 18 H CA 2.062 58.161 56.048 0.086 0.000 1.319 18 H CB -0.457 29.341 29.762 0.059 0.000 1.379 18 H HN 0.276 nan 8.280 nan 0.000 0.501 19 I N 0.375 120.932 120.570 -0.022 0.000 2.179 19 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 19 I C 2.249 178.323 176.117 -0.072 0.000 1.088 19 I CA 1.694 62.948 61.300 -0.078 0.000 1.357 19 I CB -0.293 37.700 38.000 -0.011 0.000 1.051 19 I HN 0.419 nan 8.210 nan 0.000 0.409 20 E N 0.669 120.856 120.200 -0.022 0.000 2.110 20 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 20 E C 1.854 178.445 176.600 -0.015 0.000 0.988 20 E CA 1.027 57.424 56.400 -0.006 0.000 0.804 20 E CB -0.170 29.557 29.700 0.045 0.000 0.745 20 E HN 0.486 nan 8.360 nan 0.000 0.458 21 N N 1.205 119.892 118.700 -0.023 0.000 2.120 21 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 21 N C 1.552 177.005 175.510 -0.095 0.000 1.024 21 N CA 1.009 54.033 53.050 -0.043 0.000 0.852 21 N CB -0.177 38.295 38.487 -0.025 0.000 1.003 21 N HN 0.289 nan 8.380 nan 0.000 0.424 22 E N 0.416 120.507 120.200 -0.183 0.000 2.110 22 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 22 E C 1.922 178.470 176.600 -0.086 0.000 0.988 22 E CA 0.613 56.916 56.400 -0.162 0.000 0.804 22 E CB -0.090 29.477 29.700 -0.221 0.000 0.745 22 E HN 0.303 nan 8.360 nan 0.000 0.458 23 L N 0.405 121.586 121.223 -0.069 0.000 2.109 23 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 23 L C 2.545 179.398 176.870 -0.028 0.000 1.086 23 L CA 0.712 55.528 54.840 -0.040 0.000 0.760 23 L CB -0.359 41.682 42.059 -0.031 0.000 0.910 23 L HN 0.123 nan 8.230 nan 0.000 0.437 24 A N 0.022 122.826 122.820 -0.025 0.000 1.908 24 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 24 A C 2.432 180.006 177.584 -0.016 0.000 1.181 24 A CA 1.505 53.533 52.037 -0.015 0.000 0.627 24 A CB -0.499 18.497 19.000 -0.008 0.000 0.818 24 A HN 0.276 nan 8.150 nan 0.000 0.445 25 R N -0.725 119.761 120.500 -0.023 0.000 2.081 25 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 25 R C 2.021 178.311 176.300 -0.016 0.000 1.131 25 R CA 1.592 57.680 56.100 -0.019 0.000 0.960 25 R CB -0.462 29.823 30.300 -0.025 0.000 0.856 25 R HN 0.625 nan 8.270 nan 0.000 0.436 26 I N 0.666 121.224 120.570 -0.020 0.000 2.179 26 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 26 I C 2.589 178.699 176.117 -0.011 0.000 1.088 26 I CA 1.375 62.666 61.300 -0.015 0.000 1.357 26 I CB -0.269 37.721 38.000 -0.017 0.000 1.051 26 I HN 0.140 nan 8.210 nan 0.000 0.409 27 K N 1.309 121.702 120.400 -0.011 0.000 2.097 27 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 27 K C 2.247 178.844 176.600 -0.006 0.000 1.049 27 K CA 1.420 57.703 56.287 -0.008 0.000 0.933 27 K CB -0.003 32.492 32.500 -0.007 0.000 0.717 27 K HN 0.137 nan 8.250 nan 0.000 0.442 28 K N 0.775 121.171 120.400 -0.006 0.000 2.025 28 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 28 K C 2.158 178.755 176.600 -0.004 0.000 1.049 28 K CA 1.095 57.380 56.287 -0.005 0.000 0.933 28 K CB -0.098 32.400 32.500 -0.005 0.000 0.714 28 K HN 0.131 nan 8.250 nan 0.000 0.438 29 L N 1.198 122.418 121.223 -0.005 0.000 1.956 29 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 29 L C 2.517 179.386 176.870 -0.003 0.000 1.073 29 L CA 1.434 56.272 54.840 -0.004 0.000 0.762 29 L CB -0.673 41.383 42.059 -0.004 0.000 0.889 29 L HN 0.234 nan 8.230 nan 0.000 0.433 30 L N -0.274 120.947 121.223 -0.004 0.000 2.189 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 30 L C 2.405 179.273 176.870 -0.003 0.000 1.097 30 L CA 1.230 56.068 54.840 -0.003 0.000 0.764 30 L CB -1.034 41.023 42.059 -0.004 0.000 0.900 30 L HN 0.402 nan 8.230 nan 0.000 0.436 31 G N -1.088 107.710 108.800 -0.003 0.000 2.777 31 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.211 31 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.211 31 G C 0.672 175.571 174.900 -0.002 0.000 1.149 31 G CA -0.184 44.915 45.100 -0.002 0.000 0.785 31 G HN 0.330 nan 8.290 nan 0.000 0.536 32 E N 0.000 120.199 120.200 -0.002 0.000 2.725 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 32 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 32 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440