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_Y DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 T N -1.375 113.183 114.554 0.006 0.000 2.771 2 T HA 0.487 4.837 4.350 0.000 0.000 0.290 2 T C 1.275 175.979 174.700 0.006 0.000 1.005 2 T CA -0.441 61.662 62.100 0.005 0.000 0.944 2 T CB 0.626 69.496 68.868 0.004 0.000 1.147 2 T HN 0.543 nan 8.240 nan 0.000 0.534 3 I N -0.599 119.974 120.570 0.005 0.000 2.252 3 I HA 0.017 4.187 4.170 0.000 0.000 0.245 3 I C 1.775 177.896 176.117 0.007 0.000 1.102 3 I CA 1.205 62.509 61.300 0.006 0.000 1.385 3 I CB -1.224 36.778 38.000 0.005 0.000 1.064 3 I HN 0.412 nan 8.210 nan 0.000 0.414 4 D N 1.321 121.724 120.400 0.005 0.000 2.117 4 D HA -0.155 4.485 4.640 0.000 0.000 0.197 4 D C 2.173 178.476 176.300 0.006 0.000 0.987 4 D CA 1.457 55.460 54.000 0.005 0.000 0.829 4 D CB -0.255 40.548 40.800 0.004 0.000 0.961 4 D HN 0.552 nan 8.370 nan 0.000 0.460 5 E N 0.208 120.411 120.200 0.006 0.000 2.077 5 E HA -0.125 4.225 4.350 0.000 0.000 0.193 5 E C 2.363 178.968 176.600 0.008 0.000 0.989 5 E CA 0.480 56.884 56.400 0.006 0.000 0.800 5 E CB -0.069 29.635 29.700 0.006 0.000 0.746 5 E HN 0.319 nan 8.360 nan 0.000 0.452 6 I N 1.088 121.664 120.570 0.010 0.000 2.208 6 I HA -0.293 3.877 4.170 0.000 0.000 0.245 6 I C 2.372 178.496 176.117 0.012 0.000 1.097 6 I CA 1.114 62.421 61.300 0.012 0.000 1.363 6 I CB -0.255 37.754 38.000 0.015 0.000 1.051 6 I HN 0.115 nan 8.210 nan 0.000 0.413 7 I N 0.445 121.022 120.570 0.010 0.000 2.226 7 I HA -0.269 3.901 4.170 0.000 0.000 0.245 7 I C 2.438 178.559 176.117 0.008 0.000 1.100 7 I CA 1.474 62.780 61.300 0.009 0.000 1.374 7 I CB -0.439 37.566 38.000 0.008 0.000 1.057 7 I HN 0.256 nan 8.210 nan 0.000 0.413 8 E N 0.979 121.183 120.200 0.007 0.000 2.077 8 E HA -0.217 4.133 4.350 0.000 0.000 0.193 8 E C 2.342 178.946 176.600 0.006 0.000 0.989 8 E CA 1.330 57.733 56.400 0.005 0.000 0.800 8 E CB -0.174 29.529 29.700 0.005 0.000 0.746 8 E HN 0.517 nan 8.360 nan 0.000 0.452 9 A N 0.857 123.681 122.820 0.006 0.000 1.969 9 A HA -0.139 4.181 4.320 0.000 0.000 0.218 9 A C 2.098 179.685 177.584 0.006 0.000 1.169 9 A CA 0.947 52.987 52.037 0.006 0.000 0.635 9 A CB -0.419 18.586 19.000 0.008 0.000 0.810 9 A HN 0.141 nan 8.150 nan 0.000 0.445 10 I N -0.822 119.753 120.570 0.007 0.000 2.406 10 I HA -0.175 3.995 4.170 0.000 0.000 0.249 10 I C 2.293 178.413 176.117 0.005 0.000 1.122 10 I CA 1.114 62.419 61.300 0.007 0.000 1.431 10 I CB -0.366 37.640 38.000 0.010 0.000 1.087 10 I HN 0.359 nan 8.210 nan 0.000 0.424 11 E N 0.778 120.981 120.200 0.005 0.000 2.204 11 E HA -0.220 4.130 4.350 0.000 0.000 0.195 11 E C 1.613 178.215 176.600 0.003 0.000 0.990 11 E CA 0.895 57.297 56.400 0.004 0.000 0.821 11 E CB 0.110 29.812 29.700 0.004 0.000 0.750 11 E HN 0.165 nan 8.360 nan 0.000 0.477 12 K N 0.026 120.428 120.400 0.003 0.000 2.426 12 K HA 0.140 4.460 4.320 0.000 0.000 0.193 12 K C 0.185 176.786 176.600 0.002 0.000 1.028 12 K CA 0.081 56.369 56.287 0.002 0.000 1.047 12 K CB 0.175 32.676 32.500 0.002 0.000 0.821 12 K HN 0.028 nan 8.250 nan 0.000 0.513 13 L N 1.588 122.812 121.223 0.002 0.000 2.439 13 L HA 0.106 4.446 4.340 0.000 0.000 0.269 13 L C 0.862 177.732 176.870 -0.000 0.000 1.179 13 L CA -0.360 54.480 54.840 0.001 0.000 0.828 13 L CB 0.577 42.636 42.059 0.001 0.000 1.106 13 L HN 0.154 nan 8.230 nan 0.000 0.467 14 T N -1.254 113.300 114.554 -0.001 0.000 2.847 14 T HA 0.234 4.584 4.350 0.000 0.000 0.279 14 T C 1.331 176.030 174.700 -0.002 0.000 0.984 14 T CA -0.936 61.163 62.100 -0.001 0.000 0.988 14 T CB 1.482 70.348 68.868 -0.002 0.000 1.040 14 T HN 0.251 nan 8.240 nan 0.000 0.528 15 V N 1.743 121.656 119.914 -0.002 0.000 2.278 15 V HA -0.245 3.875 4.120 0.000 0.000 0.251 15 V C 3.139 179.231 176.094 -0.004 0.000 1.062 15 V CA 2.749 65.047 62.300 -0.003 0.000 1.038 15 V CB -1.478 30.343 31.823 -0.002 0.000 0.646 15 V HN 1.115 nan 8.190 nan 0.000 0.447 16 S N -0.366 115.331 115.700 -0.005 0.000 2.368 16 S HA -0.227 4.244 4.470 0.000 0.000 0.224 16 S C 1.817 176.412 174.600 -0.007 0.000 1.029 16 S CA 1.533 59.729 58.200 -0.006 0.000 0.988 16 S CB -0.532 62.665 63.200 -0.006 0.000 0.838 16 S HN 0.707 nan 8.310 nan 0.000 0.462 17 E N 1.346 121.542 120.200 -0.006 0.000 2.085 17 E HA -0.063 4.287 4.350 0.000 0.000 0.194 17 E C 2.070 178.666 176.600 -0.008 0.000 0.994 17 E CA 1.344 57.740 56.400 -0.007 0.000 0.801 17 E CB -0.420 29.277 29.700 -0.004 0.000 0.743 17 E HN 0.500 nan 8.360 nan 0.000 0.453 18 L N 0.391 121.611 121.223 -0.006 0.000 2.083 18 L HA -0.171 4.170 4.340 0.000 0.000 0.209 18 L C 2.538 179.402 176.870 -0.010 0.000 1.083 18 L CA 0.890 55.726 54.840 -0.006 0.000 0.752 18 L CB -0.383 41.674 42.059 -0.003 0.000 0.899 18 L HN 0.154 nan 8.230 nan 0.000 0.433 19 A N -0.321 122.492 122.820 -0.011 0.000 1.933 19 A HA -0.266 4.054 4.320 0.000 0.000 0.218 19 A C 2.272 179.845 177.584 -0.020 0.000 1.175 19 A CA 1.918 53.947 52.037 -0.014 0.000 0.628 19 A CB -0.466 18.527 19.000 -0.012 0.000 0.814 19 A HN 0.497 nan 8.150 nan 0.000 0.444 20 E N -0.329 119.859 120.200 -0.019 0.000 2.072 20 E HA -0.129 4.221 4.350 0.000 0.000 0.191 20 E C 1.983 178.564 176.600 -0.031 0.000 0.985 20 E CA 0.820 57.206 56.400 -0.024 0.000 0.801 20 E CB -0.193 29.496 29.700 -0.019 0.000 0.750 20 E HN 0.582 nan 8.360 nan 0.000 0.452 21 L N 0.686 121.893 121.223 -0.025 0.000 2.012 21 L HA -0.179 4.161 4.340 0.000 0.000 0.210 21 L C 2.413 179.257 176.870 -0.043 0.000 1.073 21 L CA 1.302 56.124 54.840 -0.028 0.000 0.748 21 L CB -0.263 41.788 42.059 -0.014 0.000 0.891 21 L HN 0.149 nan 8.230 nan 0.000 0.431 22 V N -0.023 119.870 119.914 -0.035 0.000 2.343 22 V HA -0.278 3.842 4.120 0.000 0.000 0.247 22 V C 2.663 178.718 176.094 -0.064 0.000 1.051 22 V CA 1.635 63.911 62.300 -0.041 0.000 1.036 22 V CB -0.700 31.109 31.823 -0.024 0.000 0.654 22 V HN 0.413 nan 8.190 nan 0.000 0.451 23 K N 0.776 121.143 120.400 -0.055 0.000 2.032 23 K HA -0.200 4.120 4.320 0.000 0.000 0.209 23 K C 2.163 178.708 176.600 -0.092 0.000 1.048 23 K CA 1.770 58.020 56.287 -0.062 0.000 0.927 23 K CB -0.292 32.181 32.500 -0.045 0.000 0.712 23 K HN 0.446 nan 8.250 nan 0.000 0.441 24 K N 0.302 120.644 120.400 -0.096 0.000 2.148 24 K HA -0.038 4.282 4.320 0.000 0.000 0.204 24 K C 2.291 178.752 176.600 -0.232 0.000 1.050 24 K CA 0.795 57.005 56.287 -0.127 0.000 0.942 24 K CB -0.043 32.403 32.500 -0.090 0.000 0.724 24 K HN 0.093 nan 8.250 nan 0.000 0.446 25 L N 1.020 122.091 121.223 -0.252 0.000 2.056 25 L HA -0.179 4.161 4.340 0.000 0.000 0.207 25 L C 2.197 178.718 176.870 -0.581 0.000 1.078 25 L CA 1.331 55.889 54.840 -0.469 0.000 0.749 25 L CB -0.309 41.611 42.059 -0.233 0.000 0.901 25 L HN 0.209 nan 8.230 nan 0.000 0.433 26 E N 0.004 120.034 120.200 -0.284 0.000 2.085 26 E HA -0.236 4.114 4.350 0.000 0.000 0.194 26 E C 1.730 178.207 176.600 -0.205 0.000 0.994 26 E CA 1.469 57.754 56.400 -0.191 0.000 0.801 26 E CB -0.053 29.588 29.700 -0.098 0.000 0.743 26 E HN 0.509 nan 8.360 nan 0.000 0.453 27 D N 0.489 120.767 120.400 -0.204 0.000 2.091 27 D HA -0.135 4.506 4.640 0.000 0.000 0.199 27 D C 1.898 178.086 176.300 -0.187 0.000 0.980 27 D CA 0.886 54.796 54.000 -0.150 0.000 0.831 27 D CB -0.162 40.572 40.800 -0.110 0.000 0.987 27 D HN -0.083 nan 8.370 nan 0.000 0.460 28 K N 0.258 120.462 120.400 -0.328 0.000 2.127 28 K HA -0.147 4.173 4.320 0.000 0.000 0.208 28 K C 0.248 176.773 176.600 -0.125 0.000 1.047 28 K CA 1.082 57.189 56.287 -0.300 0.000 0.927 28 K CB -0.111 32.081 32.500 -0.513 0.000 0.716 28 K HN 0.295 nan 8.250 nan 0.000 0.450 29 F N 0.000 119.950 119.950 -0.000 0.000 0.000 29 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 29 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 29 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 29 F HN 0.000 nan 8.300 nan 0.000 0.000