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_X 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 T N 2.115 116.669 114.554 -0.001 0.000 2.909 2 T HA 0.530 4.880 4.350 0.001 0.000 0.289 2 T C 1.550 176.247 174.700 -0.005 0.000 1.005 2 T CA -0.317 61.781 62.100 -0.003 0.000 1.084 2 T CB 0.872 69.739 68.868 -0.003 0.000 0.975 2 T HN 0.273 nan 8.240 nan 0.000 0.509 3 I N 1.440 122.005 120.570 -0.008 0.000 2.151 3 I HA -0.247 3.923 4.170 0.001 0.000 0.243 3 I C 1.974 178.086 176.117 -0.008 0.000 1.080 3 I CA 1.384 62.678 61.300 -0.010 0.000 1.339 3 I CB -0.187 37.806 38.000 -0.012 0.000 1.039 3 I HN 0.628 nan 8.210 nan 0.000 0.409 4 D N 0.572 120.968 120.400 -0.006 0.000 2.144 4 D HA -0.162 4.478 4.640 0.001 0.000 0.200 4 D C 2.067 178.365 176.300 -0.003 0.000 0.978 4 D CA 1.157 55.154 54.000 -0.005 0.000 0.833 4 D CB -0.223 40.574 40.800 -0.004 0.000 0.961 4 D HN 0.471 nan 8.370 nan 0.000 0.470 5 E N -0.033 120.165 120.200 -0.003 0.000 2.208 5 E HA -0.011 4.340 4.350 0.001 0.000 0.193 5 E C 2.217 178.817 176.600 -0.001 0.000 0.988 5 E CA 0.177 56.576 56.400 -0.001 0.000 0.828 5 E CB 0.204 29.904 29.700 -0.000 0.000 0.763 5 E HN 0.297 nan 8.360 nan 0.000 0.478 6 I N 0.793 121.362 120.570 -0.002 0.000 2.277 6 I HA -0.217 3.953 4.170 0.001 0.000 0.243 6 I C 2.262 178.377 176.117 -0.003 0.000 1.094 6 I CA 0.813 62.112 61.300 -0.002 0.000 1.393 6 I CB -0.086 37.911 38.000 -0.005 0.000 1.078 6 I HN 0.098 nan 8.210 nan 0.000 0.417 7 I N 0.688 121.255 120.570 -0.005 0.000 2.163 7 I HA -0.322 3.848 4.170 0.001 0.000 0.243 7 I C 2.527 178.643 176.117 -0.002 0.000 1.085 7 I CA 1.577 62.874 61.300 -0.005 0.000 1.347 7 I CB -0.396 37.600 38.000 -0.006 0.000 1.044 7 I HN 0.284 nan 8.210 nan 0.000 0.408 8 E N 0.914 121.113 120.200 -0.002 0.000 2.085 8 E HA -0.247 4.104 4.350 0.001 0.000 0.194 8 E C 2.234 178.834 176.600 0.000 0.000 0.994 8 E CA 1.429 57.828 56.400 -0.001 0.000 0.801 8 E CB -0.034 29.665 29.700 -0.001 0.000 0.743 8 E HN 0.508 nan 8.360 nan 0.000 0.453 9 A N 0.377 123.198 122.820 0.001 0.000 1.929 9 A HA -0.109 4.212 4.320 0.001 0.000 0.216 9 A C 2.081 179.667 177.584 0.003 0.000 1.176 9 A CA 0.892 52.931 52.037 0.003 0.000 0.628 9 A CB -0.402 18.600 19.000 0.004 0.000 0.816 9 A HN 0.265 nan 8.150 nan 0.000 0.444 10 I N -0.310 120.261 120.570 0.002 0.000 2.252 10 I HA -0.239 3.932 4.170 0.001 0.000 0.245 10 I C 2.344 178.462 176.117 0.002 0.000 1.102 10 I CA 1.372 62.673 61.300 0.003 0.000 1.385 10 I CB -0.407 37.594 38.000 0.001 0.000 1.064 10 I HN 0.399 nan 8.210 nan 0.000 0.414 11 E N 0.923 121.124 120.200 0.001 0.000 2.171 11 E HA -0.254 4.096 4.350 0.001 0.000 0.197 11 E C 1.779 178.380 176.600 0.002 0.000 0.997 11 E CA 1.139 57.539 56.400 0.001 0.000 0.810 11 E CB -0.063 29.637 29.700 -0.000 0.000 0.738 11 E HN 0.475 nan 8.360 nan 0.000 0.467 12 K N 0.161 120.562 120.400 0.002 0.000 2.444 12 K HA 0.114 4.434 4.320 0.001 0.000 0.193 12 K C 0.473 177.075 176.600 0.003 0.000 1.024 12 K CA -0.070 56.218 56.287 0.002 0.000 1.077 12 K CB 0.279 32.780 32.500 0.002 0.000 0.833 12 K HN 0.045 nan 8.250 nan 0.000 0.517 13 L N 1.488 122.713 121.223 0.004 0.000 2.453 13 L HA 0.081 4.421 4.340 0.001 0.000 0.261 13 L C 1.004 177.877 176.870 0.004 0.000 1.179 13 L CA -0.409 54.434 54.840 0.005 0.000 0.813 13 L CB 0.581 42.643 42.059 0.006 0.000 1.110 13 L HN 0.147 nan 8.230 nan 0.000 0.466 14 T N -2.070 112.486 114.554 0.004 0.000 2.881 14 T HA 0.246 4.596 4.350 0.001 0.000 0.278 14 T C 1.183 175.885 174.700 0.004 0.000 0.982 14 T CA -0.919 61.183 62.100 0.004 0.000 0.989 14 T CB 1.472 70.342 68.868 0.004 0.000 1.058 14 T HN 0.240 nan 8.240 nan 0.000 0.529 15 V N 1.447 121.364 119.914 0.004 0.000 2.332 15 V HA -0.191 3.929 4.120 0.001 0.000 0.248 15 V C 3.009 179.106 176.094 0.005 0.000 1.055 15 V CA 2.431 64.734 62.300 0.004 0.000 1.038 15 V CB -1.260 30.565 31.823 0.003 0.000 0.651 15 V HN 1.028 nan 8.190 nan 0.000 0.450 16 S N -0.443 115.260 115.700 0.005 0.000 2.370 16 S HA -0.259 4.212 4.470 0.001 0.000 0.226 16 S C 1.906 176.510 174.600 0.006 0.000 1.033 16 S CA 1.805 60.008 58.200 0.005 0.000 1.011 16 S CB -0.328 62.875 63.200 0.004 0.000 0.852 16 S HN 0.715 nan 8.310 nan 0.000 0.457 17 E N 0.593 120.797 120.200 0.006 0.000 2.077 17 E HA -0.118 4.232 4.350 0.001 0.000 0.193 17 E C 2.086 178.691 176.600 0.010 0.000 0.989 17 E CA 0.875 57.279 56.400 0.008 0.000 0.800 17 E CB -0.244 29.460 29.700 0.007 0.000 0.746 17 E HN 0.268 nan 8.360 nan 0.000 0.452 18 L N 0.935 122.163 121.223 0.009 0.000 2.083 18 L HA -0.098 4.243 4.340 0.001 0.000 0.209 18 L C 2.140 179.017 176.870 0.012 0.000 1.083 18 L CA 1.838 56.684 54.840 0.010 0.000 0.752 18 L CB -0.520 41.544 42.059 0.008 0.000 0.899 18 L HN 0.028 nan 8.230 nan 0.000 0.433 19 A N -0.859 121.967 122.820 0.010 0.000 1.933 19 A HA -0.240 4.081 4.320 0.001 0.000 0.218 19 A C 2.346 179.938 177.584 0.013 0.000 1.175 19 A CA 1.696 53.740 52.037 0.011 0.000 0.628 19 A CB -0.652 18.353 19.000 0.008 0.000 0.814 19 A HN 0.632 nan 8.150 nan 0.000 0.444 20 E N -0.433 119.775 120.200 0.012 0.000 2.072 20 E HA -0.176 4.175 4.350 0.001 0.000 0.190 20 E C 1.951 178.562 176.600 0.019 0.000 0.982 20 E CA 1.273 57.681 56.400 0.013 0.000 0.803 20 E CB -0.202 29.505 29.700 0.011 0.000 0.755 20 E HN 0.436 nan 8.360 nan 0.000 0.453 21 L N 0.932 122.168 121.223 0.021 0.000 2.012 21 L HA -0.171 4.169 4.340 0.001 0.000 0.210 21 L C 2.283 179.176 176.870 0.037 0.000 1.073 21 L CA 1.513 56.371 54.840 0.029 0.000 0.748 21 L CB -0.667 41.407 42.059 0.025 0.000 0.891 21 L HN 0.031 nan 8.230 nan 0.000 0.431 22 V N -0.025 119.907 119.914 0.030 0.000 2.287 22 V HA -0.280 3.840 4.120 0.001 0.000 0.248 22 V C 2.794 178.911 176.094 0.039 0.000 1.053 22 V CA 1.966 64.287 62.300 0.034 0.000 1.027 22 V CB -0.854 30.983 31.823 0.023 0.000 0.646 22 V HN 0.463 nan 8.190 nan 0.000 0.447 23 K N 0.450 120.868 120.400 0.029 0.000 2.063 23 K HA -0.196 4.124 4.320 0.001 0.000 0.208 23 K C 2.196 178.813 176.600 0.029 0.000 1.048 23 K CA 1.680 57.982 56.287 0.025 0.000 0.928 23 K CB -0.258 32.251 32.500 0.016 0.000 0.713 23 K HN 0.451 nan 8.250 nan 0.000 0.442 24 K N 0.301 120.721 120.400 0.032 0.000 2.057 24 K HA -0.058 4.263 4.320 0.001 0.000 0.206 24 K C 2.313 178.949 176.600 0.060 0.000 1.050 24 K CA 1.036 57.342 56.287 0.031 0.000 0.935 24 K CB -0.126 32.392 32.500 0.031 0.000 0.715 24 K HN 0.078 nan 8.250 nan 0.000 0.439 25 L N 1.060 122.348 121.223 0.109 0.000 2.017 25 L HA -0.215 4.126 4.340 0.001 0.000 0.208 25 L C 2.292 179.287 176.870 0.208 0.000 1.073 25 L CA 1.441 56.415 54.840 0.223 0.000 0.745 25 L CB -0.447 41.717 42.059 0.175 0.000 0.894 25 L HN 0.229 nan 8.230 nan 0.000 0.432 26 E N 0.117 120.386 120.200 0.114 0.000 2.058 26 E HA -0.247 4.103 4.350 0.001 0.000 0.194 26 E C 1.790 178.423 176.600 0.056 0.000 0.997 26 E CA 1.608 58.060 56.400 0.086 0.000 0.801 26 E CB -0.105 29.625 29.700 0.051 0.000 0.746 26 E HN 0.458 nan 8.360 nan 0.000 0.450 27 D N 0.040 120.455 120.400 0.024 0.000 2.219 27 D HA -0.131 4.510 4.640 0.001 0.000 0.205 27 D C 1.760 178.021 176.300 -0.065 0.000 0.970 27 D CA 0.990 54.982 54.000 -0.014 0.000 0.851 27 D CB -0.038 40.751 40.800 -0.018 0.000 0.943 27 D HN 0.082 nan 8.370 nan 0.000 0.488 28 K N -1.061 119.276 120.400 -0.106 0.000 2.067 28 K HA -0.009 4.311 4.320 0.001 0.000 0.203 28 K C 0.283 176.591 176.600 -0.487 0.000 1.048 28 K CA 0.568 56.646 56.287 -0.348 0.000 0.954 28 K CB 0.209 32.411 32.500 -0.496 0.000 0.737 28 K HN -0.052 nan 8.250 nan 0.000 0.444 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