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 1unu_1_B DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKSEE 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 0.000 176.301 176.300 0.002 0.000 1.140 2 M CA 0.000 55.301 55.300 0.002 0.000 0.988 2 M CB 0.000 32.601 32.600 0.001 0.000 1.302 3 K N 1.158 121.559 120.400 0.002 0.000 2.486 3 K HA -0.019 4.301 4.320 -0.000 0.000 0.194 3 K C 1.071 177.673 176.600 0.003 0.000 1.033 3 K CA 1.690 57.979 56.287 0.003 0.000 1.004 3 K CB 0.313 32.814 32.500 0.003 0.000 0.798 3 K HN 0.423 nan 8.250 nan 0.000 0.495 4 Q N 1.111 120.912 119.800 0.002 0.000 2.050 4 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 4 Q C 1.765 177.766 176.000 0.002 0.000 0.980 4 Q CA 1.965 57.769 55.803 0.002 0.000 0.840 4 Q CB -0.172 28.567 28.738 0.001 0.000 0.898 4 Q HN 0.498 nan 8.270 nan 0.000 0.424 5 I N 0.047 120.618 120.570 0.002 0.000 2.361 5 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 5 I C 2.131 178.250 176.117 0.003 0.000 1.133 5 I CA 1.091 62.392 61.300 0.002 0.000 1.413 5 I CB -0.358 37.643 38.000 0.001 0.000 1.073 5 I HN 0.324 nan 8.210 nan 0.000 0.424 6 E N 1.208 121.410 120.200 0.004 0.000 2.023 6 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 6 E C 1.804 178.408 176.600 0.007 0.000 1.003 6 E CA 1.680 58.084 56.400 0.006 0.000 0.809 6 E CB 0.045 29.749 29.700 0.006 0.000 0.755 6 E HN 0.458 nan 8.360 nan 0.000 0.449 7 D N 0.480 120.884 120.400 0.007 0.000 2.104 7 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 7 D C 1.861 178.165 176.300 0.007 0.000 0.994 7 D CA 0.985 54.989 54.000 0.007 0.000 0.830 7 D CB -0.138 40.666 40.800 0.005 0.000 0.959 7 D HN 0.039 nan 8.370 nan 0.000 0.452 8 K N 0.924 121.326 120.400 0.005 0.000 2.057 8 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 8 K C 2.354 178.956 176.600 0.003 0.000 1.049 8 K CA 0.416 56.705 56.287 0.003 0.000 0.931 8 K CB -0.713 31.788 32.500 0.001 0.000 0.714 8 K HN -0.010 nan 8.250 nan 0.000 0.440 9 S N 1.356 117.058 115.700 0.003 0.000 2.383 9 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 9 S C 1.953 176.557 174.600 0.007 0.000 1.030 9 S CA 1.362 59.562 58.200 0.001 0.000 1.002 9 S CB -0.108 63.093 63.200 0.001 0.000 0.829 9 S HN 0.383 nan 8.310 nan 0.000 0.467 10 E N 0.669 120.878 120.200 0.014 0.000 2.072 10 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 10 E C 2.107 178.726 176.600 0.031 0.000 0.985 10 E CA 1.117 57.533 56.400 0.027 0.000 0.801 10 E CB 0.030 29.745 29.700 0.026 0.000 0.750 10 E HN 0.636 nan 8.360 nan 0.000 0.452 11 E N 0.313 120.525 120.200 0.020 0.000 2.106 11 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 11 E C 2.134 178.744 176.600 0.015 0.000 0.984 11 E CA 0.796 57.208 56.400 0.019 0.000 0.806 11 E CB -0.175 29.532 29.700 0.011 0.000 0.750 11 E HN 0.298 nan 8.360 nan 0.000 0.458 12 I N 1.335 121.907 120.570 0.004 0.000 2.163 12 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 12 I C 2.464 178.563 176.117 -0.030 0.000 1.085 12 I CA 1.163 62.457 61.300 -0.010 0.000 1.347 12 I CB -0.170 37.820 38.000 -0.016 0.000 1.044 12 I HN 0.094 nan 8.210 nan 0.000 0.408 13 L N -0.290 120.913 121.223 -0.034 0.000 2.046 13 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 13 L C 2.751 179.584 176.870 -0.061 0.000 1.077 13 L CA 1.590 56.371 54.840 -0.098 0.000 0.747 13 L CB -0.520 41.515 42.059 -0.040 0.000 0.896 13 L HN 0.287 nan 8.230 nan 0.000 0.432 14 S N -0.061 115.684 115.700 0.076 0.000 2.356 14 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 14 S C 2.017 176.698 174.600 0.135 0.000 1.032 14 S CA 1.307 59.607 58.200 0.166 0.000 1.005 14 S CB -0.058 63.206 63.200 0.107 0.000 0.867 14 S HN 0.326 nan 8.310 nan 0.000 0.449 15 K N 0.509 120.953 120.400 0.074 0.000 2.147 15 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 15 K C 2.142 178.794 176.600 0.087 0.000 1.049 15 K CA 1.227 57.574 56.287 0.100 0.000 0.936 15 K CB -0.384 32.153 32.500 0.061 0.000 0.722 15 K HN 0.393 nan 8.250 nan 0.000 0.446 16 L N -0.141 121.073 121.223 -0.015 0.000 2.046 16 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 16 L C 2.264 179.084 176.870 -0.084 0.000 1.077 16 L CA 1.367 56.152 54.840 -0.091 0.000 0.747 16 L CB -0.445 41.501 42.059 -0.188 0.000 0.896 16 L HN 0.149 nan 8.230 nan 0.000 0.432 17 Y N -1.292 119.037 120.300 0.048 0.000 2.242 17 Y HA -0.277 4.273 4.550 -0.000 0.000 0.291 17 Y C 2.742 178.687 175.900 0.075 0.000 1.137 17 Y CA 1.603 59.732 58.100 0.048 0.000 1.181 17 Y CB -0.819 37.670 38.460 0.048 0.000 0.989 17 Y HN 0.234 nan 8.280 nan 0.000 0.527 18 H N -0.035 119.123 119.070 0.148 0.000 2.352 18 H HA -0.152 4.403 4.556 -0.000 0.000 0.299 18 H C 2.007 177.367 175.328 0.053 0.000 1.097 18 H CA 2.074 58.171 56.048 0.083 0.000 1.311 18 H CB -0.461 29.336 29.762 0.059 0.000 1.377 18 H HN 0.311 nan 8.280 nan 0.000 0.504 19 I N 0.272 120.814 120.570 -0.048 0.000 2.252 19 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 19 I C 2.268 178.335 176.117 -0.084 0.000 1.102 19 I CA 1.513 62.745 61.300 -0.113 0.000 1.385 19 I CB -0.266 37.710 38.000 -0.040 0.000 1.064 19 I HN 0.382 nan 8.210 nan 0.000 0.414 20 E N 0.778 120.964 120.200 -0.024 0.000 2.118 20 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 20 E C 1.788 178.386 176.600 -0.004 0.000 0.992 20 E CA 1.174 57.574 56.400 -0.001 0.000 0.804 20 E CB -0.220 29.510 29.700 0.050 0.000 0.741 20 E HN 0.510 nan 8.360 nan 0.000 0.458 21 N N 1.082 119.780 118.700 -0.005 0.000 2.188 21 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 21 N C 1.571 177.041 175.510 -0.067 0.000 1.018 21 N CA 0.927 53.967 53.050 -0.017 0.000 0.858 21 N CB -0.165 38.339 38.487 0.028 0.000 0.989 21 N HN 0.305 nan 8.380 nan 0.000 0.426 22 E N 0.825 120.931 120.200 -0.157 0.000 2.058 22 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 22 E C 2.028 178.580 176.600 -0.080 0.000 0.997 22 E CA 0.757 57.068 56.400 -0.147 0.000 0.801 22 E CB -0.212 29.349 29.700 -0.231 0.000 0.746 22 E HN 0.277 nan 8.360 nan 0.000 0.450 23 L N 0.690 121.872 121.223 -0.068 0.000 2.083 23 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 23 L C 2.616 179.471 176.870 -0.025 0.000 1.083 23 L CA 0.945 55.761 54.840 -0.040 0.000 0.752 23 L CB -0.501 41.538 42.059 -0.033 0.000 0.899 23 L HN 0.147 nan 8.230 nan 0.000 0.433 24 A N 0.057 122.865 122.820 -0.020 0.000 1.908 24 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 24 A C 2.447 180.025 177.584 -0.010 0.000 1.181 24 A CA 1.859 53.891 52.037 -0.009 0.000 0.627 24 A CB -0.585 18.415 19.000 -0.001 0.000 0.818 24 A HN 0.336 nan 8.150 nan 0.000 0.445 25 R N -0.450 120.041 120.500 -0.016 0.000 2.081 25 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 25 R C 1.982 178.275 176.300 -0.012 0.000 1.131 25 R CA 1.738 57.831 56.100 -0.012 0.000 0.960 25 R CB -0.400 29.891 30.300 -0.015 0.000 0.856 25 R HN 0.566 nan 8.270 nan 0.000 0.436 26 I N 1.011 121.571 120.570 -0.016 0.000 2.179 26 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 26 I C 2.621 178.732 176.117 -0.010 0.000 1.088 26 I CA 1.554 62.846 61.300 -0.013 0.000 1.357 26 I CB -0.346 37.643 38.000 -0.017 0.000 1.051 26 I HN 0.244 nan 8.210 nan 0.000 0.409 27 K N 1.616 122.010 120.400 -0.010 0.000 2.032 27 K HA -0.293 4.027 4.320 -0.000 0.000 0.209 27 K C 2.247 178.845 176.600 -0.004 0.000 1.048 27 K CA 1.913 58.196 56.287 -0.007 0.000 0.927 27 K CB -0.173 32.324 32.500 -0.006 0.000 0.712 27 K HN 0.142 nan 8.250 nan 0.000 0.441 28 K N 0.783 121.181 120.400 -0.004 0.000 2.020 28 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 28 K C 2.267 178.865 176.600 -0.002 0.000 1.050 28 K CA 1.792 58.078 56.287 -0.002 0.000 0.929 28 K CB -0.208 32.291 32.500 -0.002 0.000 0.714 28 K HN 0.221 nan 8.250 nan 0.000 0.443 29 L N 0.905 122.126 121.223 -0.003 0.000 2.042 29 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 29 L C 2.463 179.331 176.870 -0.002 0.000 1.076 29 L CA 1.139 55.978 54.840 -0.002 0.000 0.749 29 L CB -0.344 41.713 42.059 -0.003 0.000 0.893 29 L HN 0.291 nan 8.230 nan 0.000 0.432 30 L N -0.748 120.473 121.223 -0.003 0.000 2.156 30 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 30 L C 2.484 179.353 176.870 -0.002 0.000 1.095 30 L CA 0.934 55.773 54.840 -0.003 0.000 0.770 30 L CB -0.881 41.176 42.059 -0.003 0.000 0.914 30 L HN 0.297 nan 8.230 nan 0.000 0.439 31 G N -0.341 108.458 108.800 -0.002 0.000 2.625 31 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.214 31 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.214 31 G C 0.571 175.470 174.900 -0.001 0.000 1.132 31 G CA 0.219 45.318 45.100 -0.001 0.000 0.782 31 G HN 0.380 nan 8.290 nan 0.000 0.538 32 E N 0.000 120.199 120.200 -0.001 0.000 2.725 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 32 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 32 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440