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 1dd3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG VT 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 0.939 115.492 114.554 -0.001 0.000 2.684 2 T HA -0.112 4.238 4.350 0.000 0.000 0.267 2 T C 1.697 176.396 174.700 -0.001 0.000 1.036 2 T CA 2.345 64.445 62.100 -0.000 0.000 1.148 2 T CB -0.564 68.305 68.868 0.001 0.000 0.863 2 T HN 0.731 nan 8.240 nan 0.000 0.436 3 I N 0.426 120.994 120.570 -0.003 0.000 2.361 3 I HA -0.097 4.073 4.170 0.000 0.000 0.251 3 I C 1.719 177.834 176.117 -0.004 0.000 1.133 3 I CA 1.504 62.802 61.300 -0.004 0.000 1.413 3 I CB -0.519 37.477 38.000 -0.006 0.000 1.073 3 I HN -0.027 nan 8.210 nan 0.000 0.424 4 D N 1.386 121.784 120.400 -0.003 0.000 2.219 4 D HA -0.127 4.513 4.640 0.000 0.000 0.205 4 D C 2.088 178.387 176.300 -0.002 0.000 0.970 4 D CA 0.915 54.913 54.000 -0.003 0.000 0.851 4 D CB -0.105 40.694 40.800 -0.002 0.000 0.943 4 D HN 0.478 nan 8.370 nan 0.000 0.488 5 E N 0.501 120.701 120.200 -0.001 0.000 2.107 5 E HA -0.009 4.341 4.350 0.000 0.000 0.191 5 E C 2.423 179.023 176.600 -0.000 0.000 0.982 5 E CA 0.177 56.577 56.400 -0.000 0.000 0.809 5 E CB -0.007 29.693 29.700 0.001 0.000 0.756 5 E HN 0.400 nan 8.360 nan 0.000 0.459 6 I N 0.476 121.045 120.570 -0.001 0.000 2.353 6 I HA -0.170 4.000 4.170 0.000 0.000 0.248 6 I C 2.320 178.435 176.117 -0.003 0.000 1.119 6 I CA 0.585 61.885 61.300 -0.001 0.000 1.417 6 I CB -0.139 37.860 38.000 -0.002 0.000 1.078 6 I HN 0.016 nan 8.210 nan 0.000 0.421 7 I N 0.870 121.437 120.570 -0.004 0.000 2.226 7 I HA -0.275 3.895 4.170 0.000 0.000 0.245 7 I C 2.339 178.454 176.117 -0.003 0.000 1.100 7 I CA 1.565 62.863 61.300 -0.005 0.000 1.374 7 I CB -0.232 37.765 38.000 -0.005 0.000 1.057 7 I HN 0.210 nan 8.210 nan 0.000 0.413 8 E N 0.648 120.846 120.200 -0.002 0.000 2.150 8 E HA -0.180 4.170 4.350 0.000 0.000 0.193 8 E C 2.261 178.860 176.600 -0.001 0.000 0.985 8 E CA 1.147 57.547 56.400 -0.001 0.000 0.814 8 E CB -0.141 29.559 29.700 -0.001 0.000 0.752 8 E HN 0.519 nan 8.360 nan 0.000 0.466 9 A N 0.936 123.756 122.820 -0.000 0.000 1.897 9 A HA -0.118 4.202 4.320 0.000 0.000 0.215 9 A C 2.143 179.728 177.584 0.000 0.000 1.181 9 A CA 0.817 52.854 52.037 0.001 0.000 0.620 9 A CB -0.412 18.589 19.000 0.002 0.000 0.821 9 A HN 0.127 nan 8.150 nan 0.000 0.443 10 I N 0.606 121.175 120.570 -0.001 0.000 2.226 10 I HA -0.262 3.908 4.170 0.000 0.000 0.245 10 I C 2.424 178.540 176.117 -0.002 0.000 1.100 10 I CA 1.759 63.058 61.300 -0.001 0.000 1.374 10 I CB -0.458 37.540 38.000 -0.004 0.000 1.057 10 I HN 0.606 nan 8.210 nan 0.000 0.413 11 E N 1.274 121.473 120.200 -0.002 0.000 2.516 11 E HA -0.154 4.196 4.350 0.000 0.000 0.199 11 E C 1.462 178.062 176.600 -0.001 0.000 1.069 11 E CA 0.571 56.970 56.400 -0.002 0.000 0.876 11 E CB -0.121 29.578 29.700 -0.002 0.000 0.843 11 E HN 0.490 nan 8.360 nan 0.000 0.530 12 K N 0.638 121.038 120.400 -0.000 0.000 2.367 12 K HA 0.222 4.542 4.320 0.000 0.000 0.194 12 K C 0.449 177.049 176.600 0.001 0.000 1.027 12 K CA -0.172 56.115 56.287 0.000 0.000 1.075 12 K CB 0.397 32.897 32.500 0.001 0.000 0.845 12 K HN 0.109 nan 8.250 nan 0.000 0.529 13 L N 2.163 123.386 121.223 0.001 0.000 2.439 13 L HA 0.048 4.388 4.340 0.000 0.000 0.269 13 L C 1.063 177.933 176.870 0.001 0.000 1.179 13 L CA -0.299 54.542 54.840 0.002 0.000 0.828 13 L CB 0.367 42.428 42.059 0.002 0.000 1.106 13 L HN 0.168 nan 8.230 nan 0.000 0.467 14 T N -1.271 113.284 114.554 0.002 0.000 2.754 14 T HA 0.145 4.495 4.350 0.000 0.000 0.286 14 T C 1.212 175.913 174.700 0.002 0.000 0.997 14 T CA -0.912 61.189 62.100 0.002 0.000 0.982 14 T CB 1.166 70.035 68.868 0.002 0.000 1.027 14 T HN 0.271 nan 8.240 nan 0.000 0.529 15 V N 1.151 121.066 119.914 0.001 0.000 2.626 15 V HA -0.121 3.999 4.120 0.000 0.000 0.252 15 V C 2.818 178.913 176.094 0.002 0.000 1.067 15 V CA 1.986 64.287 62.300 0.001 0.000 1.081 15 V CB -1.003 30.821 31.823 0.001 0.000 0.686 15 V HN 0.994 nan 8.190 nan 0.000 0.468 16 S N -0.528 115.174 115.700 0.003 0.000 2.414 16 S HA -0.111 4.360 4.470 0.000 0.000 0.227 16 S C 1.874 176.476 174.600 0.004 0.000 1.022 16 S CA 0.948 59.150 58.200 0.003 0.000 0.958 16 S CB -0.063 63.139 63.200 0.003 0.000 0.797 16 S HN 0.696 nan 8.310 nan 0.000 0.493 17 E N 1.343 121.546 120.200 0.004 0.000 2.072 17 E HA -0.025 4.325 4.350 0.000 0.000 0.190 17 E C 2.079 178.682 176.600 0.005 0.000 0.982 17 E CA 0.556 56.959 56.400 0.005 0.000 0.803 17 E CB -0.222 29.480 29.700 0.004 0.000 0.755 17 E HN 0.265 nan 8.360 nan 0.000 0.453 18 L N 1.012 122.237 121.223 0.004 0.000 2.042 18 L HA -0.199 4.141 4.340 0.000 0.000 0.210 18 L C 2.302 179.174 176.870 0.004 0.000 1.076 18 L CA 1.918 56.760 54.840 0.003 0.000 0.749 18 L CB -0.581 41.478 42.059 0.001 0.000 0.893 18 L HN 0.118 nan 8.230 nan 0.000 0.432 19 A N -0.605 122.218 122.820 0.004 0.000 1.969 19 A HA -0.255 4.065 4.320 0.000 0.000 0.218 19 A C 2.200 179.789 177.584 0.009 0.000 1.169 19 A CA 1.647 53.687 52.037 0.005 0.000 0.635 19 A CB -0.514 18.488 19.000 0.005 0.000 0.810 19 A HN 0.621 nan 8.150 nan 0.000 0.445 20 E N -0.644 119.561 120.200 0.009 0.000 2.152 20 E HA -0.135 4.215 4.350 0.000 0.000 0.192 20 E C 1.909 178.519 176.600 0.016 0.000 0.983 20 E CA 1.004 57.411 56.400 0.012 0.000 0.818 20 E CB -0.122 29.584 29.700 0.011 0.000 0.758 20 E HN 0.527 nan 8.360 nan 0.000 0.467 21 L N 0.346 121.578 121.223 0.014 0.000 2.005 21 L HA -0.153 4.187 4.340 0.000 0.000 0.207 21 L C 2.213 179.094 176.870 0.019 0.000 1.072 21 L CA 1.401 56.251 54.840 0.017 0.000 0.744 21 L CB -0.527 41.538 42.059 0.010 0.000 0.895 21 L HN -0.034 nan 8.230 nan 0.000 0.433 22 V N 0.980 120.901 119.914 0.012 0.000 2.255 22 V HA -0.368 3.752 4.120 0.000 0.000 0.247 22 V C 2.719 178.826 176.094 0.021 0.000 1.051 22 V CA 2.519 64.825 62.300 0.010 0.000 1.018 22 V CB -1.107 30.719 31.823 0.004 0.000 0.641 22 V HN 0.728 nan 8.190 nan 0.000 0.445 23 K N 0.762 121.175 120.400 0.022 0.000 2.032 23 K HA -0.239 4.081 4.320 0.000 0.000 0.209 23 K C 2.062 178.686 176.600 0.039 0.000 1.048 23 K CA 1.923 58.225 56.287 0.026 0.000 0.927 23 K CB -0.445 32.067 32.500 0.020 0.000 0.712 23 K HN 0.352 nan 8.250 nan 0.000 0.441 24 K N 0.853 121.278 120.400 0.042 0.000 2.026 24 K HA -0.067 4.253 4.320 0.000 0.000 0.208 24 K C 2.300 178.959 176.600 0.098 0.000 1.048 24 K CA 1.652 57.972 56.287 0.056 0.000 0.929 24 K CB -0.337 32.192 32.500 0.048 0.000 0.713 24 K HN 0.135 nan 8.250 nan 0.000 0.439 25 L N 1.344 122.630 121.223 0.105 0.000 1.989 25 L HA -0.229 4.111 4.340 0.000 0.000 0.211 25 L C 2.411 179.416 176.870 0.224 0.000 1.071 25 L CA 1.490 56.432 54.840 0.170 0.000 0.749 25 L CB -0.390 41.698 42.059 0.049 0.000 0.890 25 L HN 0.261 nan 8.230 nan 0.000 0.431 26 E N -0.413 119.856 120.200 0.115 0.000 2.085 26 E HA -0.250 4.100 4.350 0.000 0.000 0.194 26 E C 1.778 178.457 176.600 0.132 0.000 0.994 26 E CA 1.225 57.690 56.400 0.109 0.000 0.801 26 E CB -0.094 29.639 29.700 0.054 0.000 0.743 26 E HN 0.436 nan 8.360 nan 0.000 0.453 27 D N 0.910 121.370 120.400 0.100 0.000 2.088 27 D HA -0.182 4.458 4.640 0.000 0.000 0.191 27 D C 1.846 178.184 176.300 0.063 0.000 0.992 27 D CA 1.063 55.103 54.000 0.067 0.000 0.831 27 D CB -0.095 40.732 40.800 0.045 0.000 0.973 27 D HN -0.005 nan 8.370 nan 0.000 0.447 28 K N -0.576 119.870 120.400 0.075 0.000 2.281 28 K HA -0.152 4.168 4.320 0.000 0.000 0.203 28 K C 0.987 177.460 176.600 -0.212 0.000 1.046 28 K CA 0.836 57.087 56.287 -0.061 0.000 0.938 28 K CB -0.120 32.330 32.500 -0.084 0.000 0.737 28 K HN 0.116 nan 8.250 nan 0.000 0.458 29 F N 0.260 120.210 119.950 -0.000 0.000 2.684 29 F HA 0.282 4.809 4.527 -0.000 0.000 0.298 29 F C 0.862 176.662 175.800 -0.000 0.000 1.120 29 F CA 0.114 58.114 58.000 -0.000 0.000 1.332 29 F CB 0.800 39.800 39.000 -0.000 0.000 0.986 29 F HN 0.111 nan 8.300 nan 0.000 0.524 30 G N 1.566 110.425 108.800 0.099 0.000 2.350 30 G HA2 -0.223 3.737 3.960 0.000 0.000 0.298 30 G HA3 -0.223 3.737 3.960 0.000 0.000 0.298 30 G C -0.244 174.700 174.900 0.073 0.000 1.037 30 G CA 0.040 45.178 45.100 0.062 0.000 1.074 30 G HN 0.208 nan 8.290 nan 0.000 0.511 31 V N 0.200 120.162 119.914 0.080 0.000 2.617 31 V HA 0.950 5.070 4.120 0.000 0.000 0.298 31 V C 0.991 177.107 176.094 0.038 0.000 1.048 31 V CA 0.774 63.109 62.300 0.058 0.000 0.964 31 V CB 1.549 33.407 31.823 0.059 0.000 1.004 31 V HN 1.047 nan 8.190 nan 0.000 0.466 32 T N 0.000 114.571 114.554 0.028 0.000 0.000 32 T HA 0.000 4.350 4.350 0.000 0.000 0.000 32 T CA 0.000 62.112 62.100 0.020 0.000 0.000 32 T CB 0.000 68.878 68.868 0.017 0.000 0.000 32 T HN 0.000 nan 8.240 nan 0.000 0.000