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 1zax_1_W DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 T N -1.251 113.307 114.554 0.007 0.000 2.754 2 T HA 0.510 4.859 4.350 -0.001 0.000 0.286 2 T C 1.154 175.857 174.700 0.005 0.000 0.997 2 T CA -0.571 61.532 62.100 0.005 0.000 0.982 2 T CB 0.926 69.796 68.868 0.003 0.000 1.027 2 T HN 0.599 nan 8.240 nan 0.000 0.529 3 I N 0.418 120.989 120.570 0.002 0.000 2.179 3 I HA -0.135 4.034 4.170 -0.001 0.000 0.242 3 I C 2.178 178.297 176.117 0.003 0.000 1.088 3 I CA 1.508 62.809 61.300 0.001 0.000 1.357 3 I CB -0.420 37.578 38.000 -0.003 0.000 1.051 3 I HN 0.636 nan 8.210 nan 0.000 0.409 4 D N 0.660 121.061 120.400 0.002 0.000 2.178 4 D HA -0.151 4.488 4.640 -0.001 0.000 0.202 4 D C 2.090 178.393 176.300 0.005 0.000 0.974 4 D CA 1.027 55.029 54.000 0.003 0.000 0.841 4 D CB -0.147 40.654 40.800 0.002 0.000 0.953 4 D HN 0.429 nan 8.370 nan 0.000 0.478 5 E N 0.044 120.248 120.200 0.005 0.000 2.107 5 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 5 E C 2.245 178.850 176.600 0.009 0.000 0.982 5 E CA 0.274 56.678 56.400 0.007 0.000 0.809 5 E CB 0.123 29.827 29.700 0.007 0.000 0.756 5 E HN 0.311 nan 8.360 nan 0.000 0.459 6 I N 1.109 121.685 120.570 0.010 0.000 2.226 6 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 6 I C 2.349 178.474 176.117 0.013 0.000 1.100 6 I CA 1.100 62.408 61.300 0.014 0.000 1.374 6 I CB -0.206 37.804 38.000 0.017 0.000 1.057 6 I HN 0.114 nan 8.210 nan 0.000 0.413 7 I N 0.668 121.244 120.570 0.010 0.000 2.226 7 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 7 I C 2.349 178.471 176.117 0.008 0.000 1.100 7 I CA 1.507 62.812 61.300 0.009 0.000 1.374 7 I CB -0.405 37.599 38.000 0.006 0.000 1.057 7 I HN 0.251 nan 8.210 nan 0.000 0.413 8 E N 1.027 121.232 120.200 0.007 0.000 2.150 8 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 8 E C 2.302 178.906 176.600 0.007 0.000 0.985 8 E CA 1.179 57.583 56.400 0.006 0.000 0.814 8 E CB -0.168 29.535 29.700 0.005 0.000 0.752 8 E HN 0.521 nan 8.360 nan 0.000 0.466 9 A N 1.097 123.922 122.820 0.009 0.000 1.929 9 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 9 A C 2.145 179.735 177.584 0.010 0.000 1.176 9 A CA 0.771 52.813 52.037 0.009 0.000 0.628 9 A CB -0.386 18.621 19.000 0.011 0.000 0.816 9 A HN 0.116 nan 8.150 nan 0.000 0.444 10 I N -0.347 120.230 120.570 0.012 0.000 2.252 10 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 10 I C 2.343 178.466 176.117 0.009 0.000 1.102 10 I CA 1.370 62.678 61.300 0.012 0.000 1.385 10 I CB -0.464 37.545 38.000 0.015 0.000 1.064 10 I HN 0.415 nan 8.210 nan 0.000 0.414 11 E N 1.042 121.247 120.200 0.008 0.000 2.160 11 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 11 E C 1.729 178.332 176.600 0.006 0.000 0.991 11 E CA 1.001 57.405 56.400 0.006 0.000 0.810 11 E CB -0.031 29.672 29.700 0.005 0.000 0.742 11 E HN 0.470 nan 8.360 nan 0.000 0.466 12 K N 0.344 120.748 120.400 0.006 0.000 2.444 12 K HA 0.113 4.433 4.320 -0.001 0.000 0.193 12 K C 0.443 177.046 176.600 0.005 0.000 1.024 12 K CA -0.032 56.258 56.287 0.005 0.000 1.077 12 K CB 0.240 32.743 32.500 0.005 0.000 0.833 12 K HN 0.072 nan 8.250 nan 0.000 0.517 13 L N 1.749 122.975 121.223 0.006 0.000 2.436 13 L HA 0.064 4.404 4.340 -0.001 0.000 0.265 13 L C 1.056 177.929 176.870 0.004 0.000 1.168 13 L CA -0.378 54.465 54.840 0.005 0.000 0.815 13 L CB 0.518 42.581 42.059 0.007 0.000 1.109 13 L HN 0.145 nan 8.230 nan 0.000 0.462 14 T N -1.735 112.821 114.554 0.004 0.000 2.849 14 T HA 0.203 4.552 4.350 -0.001 0.000 0.284 14 T C 1.207 175.909 174.700 0.003 0.000 1.004 14 T CA -0.927 61.175 62.100 0.003 0.000 1.021 14 T CB 1.414 70.283 68.868 0.002 0.000 1.013 14 T HN 0.260 nan 8.240 nan 0.000 0.527 15 V N 1.710 121.626 119.914 0.003 0.000 2.407 15 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 15 V C 3.090 179.186 176.094 0.003 0.000 1.055 15 V CA 2.342 64.644 62.300 0.003 0.000 1.049 15 V CB -1.297 30.528 31.823 0.003 0.000 0.662 15 V HN 1.107 nan 8.190 nan 0.000 0.455 16 S N -0.339 115.363 115.700 0.002 0.000 2.402 16 S HA -0.188 4.282 4.470 -0.001 0.000 0.229 16 S C 1.780 176.381 174.600 0.001 0.000 1.021 16 S CA 1.407 59.607 58.200 0.001 0.000 0.974 16 S CB -0.377 62.823 63.200 0.000 0.000 0.800 16 S HN 0.709 nan 8.310 nan 0.000 0.484 17 E N 0.802 121.003 120.200 0.002 0.000 2.152 17 E HA 0.062 4.411 4.350 -0.001 0.000 0.192 17 E C 2.034 178.636 176.600 0.004 0.000 0.983 17 E CA 0.704 57.105 56.400 0.002 0.000 0.818 17 E CB -0.212 29.489 29.700 0.002 0.000 0.758 17 E HN 0.470 nan 8.360 nan 0.000 0.467 18 L N 0.636 121.862 121.223 0.005 0.000 2.027 18 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 18 L C 2.395 179.269 176.870 0.007 0.000 1.074 18 L CA 1.324 56.168 54.840 0.008 0.000 0.745 18 L CB -0.349 41.715 42.059 0.008 0.000 0.898 18 L HN 0.107 nan 8.230 nan 0.000 0.433 19 A N -0.357 122.467 122.820 0.005 0.000 1.940 19 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 19 A C 2.179 179.765 177.584 0.003 0.000 1.176 19 A CA 2.030 54.070 52.037 0.004 0.000 0.631 19 A CB -0.568 18.433 19.000 0.003 0.000 0.814 19 A HN 0.639 nan 8.150 nan 0.000 0.446 20 E N -0.472 119.728 120.200 0.000 0.000 2.112 20 E HA -0.081 4.268 4.350 -0.001 0.000 0.190 20 E C 1.956 178.553 176.600 -0.004 0.000 0.979 20 E CA 0.581 56.979 56.400 -0.004 0.000 0.814 20 E CB -0.167 29.529 29.700 -0.006 0.000 0.762 20 E HN 0.583 nan 8.360 nan 0.000 0.460 21 L N 0.688 121.912 121.223 0.001 0.000 2.046 21 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 21 L C 2.321 179.198 176.870 0.011 0.000 1.077 21 L CA 1.177 56.020 54.840 0.005 0.000 0.747 21 L CB -0.220 41.847 42.059 0.014 0.000 0.896 21 L HN 0.148 nan 8.230 nan 0.000 0.432 22 V N 0.022 119.945 119.914 0.014 0.000 2.343 22 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 22 V C 2.664 178.766 176.094 0.013 0.000 1.051 22 V CA 1.648 63.961 62.300 0.021 0.000 1.036 22 V CB -0.658 31.176 31.823 0.018 0.000 0.654 22 V HN 0.407 nan 8.190 nan 0.000 0.451 23 K N 0.698 121.100 120.400 0.003 0.000 2.026 23 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 23 K C 2.177 178.768 176.600 -0.016 0.000 1.048 23 K CA 1.684 57.968 56.287 -0.004 0.000 0.929 23 K CB -0.283 32.213 32.500 -0.007 0.000 0.713 23 K HN 0.428 nan 8.250 nan 0.000 0.439 24 K N 0.371 120.756 120.400 -0.026 0.000 2.057 24 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 24 K C 2.298 178.845 176.600 -0.088 0.000 1.049 24 K CA 1.186 57.439 56.287 -0.056 0.000 0.931 24 K CB -0.147 32.317 32.500 -0.059 0.000 0.714 24 K HN 0.096 nan 8.250 nan 0.000 0.440 25 L N 1.122 122.317 121.223 -0.048 0.000 2.083 25 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 25 L C 2.133 179.015 176.870 0.020 0.000 1.083 25 L CA 1.325 56.152 54.840 -0.022 0.000 0.752 25 L CB -0.392 41.736 42.059 0.115 0.000 0.899 25 L HN 0.250 nan 8.230 nan 0.000 0.433 26 E N -0.085 120.131 120.200 0.025 0.000 2.153 26 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 26 E C 1.478 178.084 176.600 0.011 0.000 0.988 26 E CA 1.185 57.607 56.400 0.037 0.000 0.811 26 E CB -0.017 29.697 29.700 0.023 0.000 0.746 26 E HN 0.567 nan 8.360 nan 0.000 0.466 27 D N 0.673 121.052 120.400 -0.035 0.000 2.154 27 D HA -0.102 4.538 4.640 -0.001 0.000 0.211 27 D C 1.835 178.078 176.300 -0.095 0.000 0.977 27 D CA 0.719 54.687 54.000 -0.052 0.000 0.869 27 D CB -0.261 40.503 40.800 -0.061 0.000 1.022 27 D HN -0.002 nan 8.370 nan 0.000 0.461 28 K N 0.028 120.300 120.400 -0.214 0.000 2.074 28 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 28 K C 1.042 177.457 176.600 -0.309 0.000 1.048 28 K CA 1.202 57.273 56.287 -0.361 0.000 0.926 28 K CB -0.078 32.028 32.500 -0.657 0.000 0.713 28 K HN 0.013 nan 8.250 nan 0.000 0.444 29 F N 0.987 120.937 119.950 -0.000 0.000 2.639 29 F HA 0.323 4.850 4.527 -0.000 0.000 0.300 29 F C 1.078 176.878 175.800 -0.000 0.000 1.109 29 F CA -0.230 57.770 58.000 -0.000 0.000 1.335 29 F CB -0.115 38.885 39.000 -0.000 0.000 1.014 29 F HN 0.172 nan 8.300 nan 0.000 0.537 30 G N 0.000 108.870 108.800 0.116 0.000 5.446 30 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 30 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 30 G CA 0.000 45.144 45.100 0.073 0.000 0.502 30 G HN 0.000 nan 8.290 nan 0.000 0.925