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_V 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 T N 0.816 115.376 114.554 0.009 0.000 2.726 2 T HA 0.503 4.852 4.350 -0.002 0.000 0.294 2 T C 1.672 176.379 174.700 0.010 0.000 1.013 2 T CA -0.164 61.941 62.100 0.009 0.000 0.996 2 T CB 0.440 69.312 68.868 0.007 0.000 1.016 2 T HN 0.514 nan 8.240 nan 0.000 0.529 3 I N 0.985 121.561 120.570 0.010 0.000 2.163 3 I HA -0.159 4.010 4.170 -0.002 0.000 0.243 3 I C 2.183 178.306 176.117 0.010 0.000 1.085 3 I CA 1.374 62.681 61.300 0.011 0.000 1.347 3 I CB -0.286 37.719 38.000 0.008 0.000 1.044 3 I HN 0.625 nan 8.210 nan 0.000 0.408 4 D N 0.735 121.140 120.400 0.008 0.000 2.178 4 D HA -0.173 4.465 4.640 -0.002 0.000 0.201 4 D C 2.088 178.393 176.300 0.007 0.000 0.980 4 D CA 1.184 55.188 54.000 0.007 0.000 0.842 4 D CB -0.154 40.650 40.800 0.005 0.000 0.948 4 D HN 0.458 nan 8.370 nan 0.000 0.472 5 E N -0.199 120.006 120.200 0.008 0.000 2.216 5 E HA -0.007 4.341 4.350 -0.002 0.000 0.192 5 E C 2.216 178.821 176.600 0.009 0.000 0.988 5 E CA 0.148 56.553 56.400 0.008 0.000 0.834 5 E CB 0.205 29.910 29.700 0.007 0.000 0.772 5 E HN 0.311 nan 8.360 nan 0.000 0.479 6 I N 1.030 121.607 120.570 0.012 0.000 2.252 6 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 6 I C 2.299 178.424 176.117 0.014 0.000 1.102 6 I CA 1.020 62.329 61.300 0.015 0.000 1.385 6 I CB -0.124 37.889 38.000 0.021 0.000 1.064 6 I HN 0.099 nan 8.210 nan 0.000 0.414 7 I N 0.617 121.195 120.570 0.013 0.000 2.226 7 I HA -0.279 3.889 4.170 -0.002 0.000 0.245 7 I C 2.382 178.504 176.117 0.009 0.000 1.100 7 I CA 1.519 62.825 61.300 0.011 0.000 1.374 7 I CB -0.402 37.604 38.000 0.010 0.000 1.057 7 I HN 0.253 nan 8.210 nan 0.000 0.413 8 E N 0.947 121.151 120.200 0.007 0.000 2.077 8 E HA -0.212 4.136 4.350 -0.002 0.000 0.193 8 E C 2.344 178.947 176.600 0.005 0.000 0.989 8 E CA 1.320 57.724 56.400 0.006 0.000 0.800 8 E CB -0.184 29.520 29.700 0.005 0.000 0.746 8 E HN 0.520 nan 8.360 nan 0.000 0.452 9 A N 1.047 123.871 122.820 0.006 0.000 1.898 9 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 9 A C 2.163 179.750 177.584 0.005 0.000 1.181 9 A CA 1.007 53.047 52.037 0.005 0.000 0.620 9 A CB -0.521 18.482 19.000 0.006 0.000 0.819 9 A HN 0.139 nan 8.150 nan 0.000 0.442 10 I N 0.469 121.043 120.570 0.007 0.000 2.226 10 I HA -0.282 3.886 4.170 -0.002 0.000 0.245 10 I C 2.557 178.677 176.117 0.005 0.000 1.100 10 I CA 1.740 63.044 61.300 0.007 0.000 1.374 10 I CB -0.468 37.539 38.000 0.010 0.000 1.057 10 I HN 0.637 nan 8.210 nan 0.000 0.413 11 E N 1.701 121.905 120.200 0.006 0.000 2.333 11 E HA -0.225 4.124 4.350 -0.002 0.000 0.198 11 E C 1.645 178.247 176.600 0.003 0.000 1.007 11 E CA 0.967 57.370 56.400 0.004 0.000 0.845 11 E CB -0.228 29.475 29.700 0.005 0.000 0.766 11 E HN 0.496 nan 8.360 nan 0.000 0.507 12 K N 0.633 121.034 120.400 0.003 0.000 2.426 12 K HA 0.175 4.494 4.320 -0.002 0.000 0.193 12 K C 0.443 177.044 176.600 0.001 0.000 1.028 12 K CA -0.041 56.247 56.287 0.002 0.000 1.047 12 K CB 0.165 32.666 32.500 0.002 0.000 0.821 12 K HN 0.143 nan 8.250 nan 0.000 0.513 13 L N 2.445 123.668 121.223 0.001 0.000 2.416 13 L HA 0.043 4.381 4.340 -0.002 0.000 0.272 13 L C 1.016 177.886 176.870 -0.000 0.000 1.161 13 L CA -0.378 54.462 54.840 0.000 0.000 0.845 13 L CB 0.382 42.441 42.059 -0.000 0.000 1.119 13 L HN 0.174 nan 8.230 nan 0.000 0.464 14 T N -0.886 113.668 114.554 -0.001 0.000 2.754 14 T HA 0.085 4.433 4.350 -0.002 0.000 0.286 14 T C 1.150 175.849 174.700 -0.001 0.000 0.997 14 T CA -0.497 61.602 62.100 -0.001 0.000 0.982 14 T CB 1.565 70.432 68.868 -0.002 0.000 1.027 14 T HN 0.371 nan 8.240 nan 0.000 0.529 15 V N 0.677 120.590 119.914 -0.001 0.000 2.332 15 V HA -0.160 3.959 4.120 -0.002 0.000 0.248 15 V C 2.713 178.806 176.094 -0.002 0.000 1.055 15 V CA 2.782 65.081 62.300 -0.001 0.000 1.038 15 V CB -0.880 30.943 31.823 -0.001 0.000 0.651 15 V HN 1.084 nan 8.190 nan 0.000 0.450 16 S N -0.642 115.057 115.700 -0.003 0.000 2.356 16 S HA -0.239 4.230 4.470 -0.002 0.000 0.223 16 S C 1.860 176.456 174.600 -0.005 0.000 1.032 16 S CA 2.099 60.297 58.200 -0.004 0.000 1.005 16 S CB -0.377 62.820 63.200 -0.004 0.000 0.867 16 S HN 0.817 nan 8.310 nan 0.000 0.449 17 E N 0.191 120.388 120.200 -0.005 0.000 2.106 17 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 17 E C 2.026 178.622 176.600 -0.007 0.000 0.984 17 E CA 1.020 57.416 56.400 -0.006 0.000 0.806 17 E CB -0.223 29.474 29.700 -0.005 0.000 0.750 17 E HN 0.327 nan 8.360 nan 0.000 0.458 18 L N 0.917 122.137 121.223 -0.004 0.000 2.083 18 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 18 L C 2.171 179.038 176.870 -0.005 0.000 1.083 18 L CA 1.877 56.715 54.840 -0.003 0.000 0.752 18 L CB -0.600 41.459 42.059 -0.001 0.000 0.899 18 L HN 0.049 nan 8.230 nan 0.000 0.433 19 A N -1.133 121.684 122.820 -0.006 0.000 1.930 19 A HA -0.247 4.071 4.320 -0.002 0.000 0.217 19 A C 2.327 179.904 177.584 -0.012 0.000 1.175 19 A CA 1.689 53.722 52.037 -0.007 0.000 0.627 19 A CB -0.615 18.381 19.000 -0.006 0.000 0.815 19 A HN 0.594 nan 8.150 nan 0.000 0.443 20 E N -0.550 119.642 120.200 -0.013 0.000 2.072 20 E HA -0.181 4.167 4.350 -0.002 0.000 0.191 20 E C 1.917 178.502 176.600 -0.026 0.000 0.985 20 E CA 1.275 57.663 56.400 -0.019 0.000 0.801 20 E CB -0.182 29.508 29.700 -0.017 0.000 0.750 20 E HN 0.449 nan 8.360 nan 0.000 0.452 21 L N 0.589 121.799 121.223 -0.022 0.000 2.046 21 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 21 L C 2.217 179.068 176.870 -0.032 0.000 1.077 21 L CA 1.405 56.229 54.840 -0.027 0.000 0.747 21 L CB -0.583 41.467 42.059 -0.016 0.000 0.896 21 L HN 0.035 nan 8.230 nan 0.000 0.432 22 V N -0.022 119.881 119.914 -0.019 0.000 2.343 22 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 22 V C 2.708 178.786 176.094 -0.026 0.000 1.051 22 V CA 2.001 64.292 62.300 -0.015 0.000 1.036 22 V CB -0.692 31.128 31.823 -0.005 0.000 0.654 22 V HN 0.493 nan 8.190 nan 0.000 0.451 23 K N 0.765 121.148 120.400 -0.028 0.000 2.057 23 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 23 K C 2.056 178.625 176.600 -0.053 0.000 1.050 23 K CA 1.612 57.880 56.287 -0.032 0.000 0.935 23 K CB -0.346 32.139 32.500 -0.025 0.000 0.715 23 K HN 0.370 nan 8.250 nan 0.000 0.439 24 K N -0.245 120.116 120.400 -0.065 0.000 2.057 24 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 24 K C 1.860 178.364 176.600 -0.160 0.000 1.050 24 K CA 1.058 57.287 56.287 -0.095 0.000 0.935 24 K CB -0.178 32.270 32.500 -0.087 0.000 0.715 24 K HN 0.027 nan 8.250 nan 0.000 0.439 25 L N 1.830 122.953 121.223 -0.166 0.000 2.131 25 L HA -0.153 4.185 4.340 -0.002 0.000 0.210 25 L C 2.238 178.975 176.870 -0.222 0.000 1.092 25 L CA 1.636 56.313 54.840 -0.272 0.000 0.759 25 L CB -0.634 41.348 42.059 -0.129 0.000 0.903 25 L HN 0.226 nan 8.230 nan 0.000 0.435 26 E N -0.600 119.541 120.200 -0.099 0.000 2.031 26 E HA -0.235 4.113 4.350 -0.002 0.000 0.193 26 E C 1.598 178.166 176.600 -0.053 0.000 0.994 26 E CA 1.538 57.913 56.400 -0.041 0.000 0.800 26 E CB 0.111 29.797 29.700 -0.023 0.000 0.752 26 E HN 0.472 nan 8.360 nan 0.000 0.447 27 D N 0.386 120.739 120.400 -0.078 0.000 2.144 27 D HA -0.138 4.500 4.640 -0.002 0.000 0.199 27 D C 1.838 178.086 176.300 -0.085 0.000 0.984 27 D CA 0.968 54.929 54.000 -0.065 0.000 0.834 27 D CB -0.090 40.672 40.800 -0.062 0.000 0.955 27 D HN 0.227 nan 8.370 nan 0.000 0.465 28 K N 0.189 120.474 120.400 -0.193 0.000 1.984 28 K HA -0.025 4.293 4.320 -0.002 0.000 0.209 28 K C 1.368 177.921 176.600 -0.078 0.000 1.046 28 K CA 0.702 56.839 56.287 -0.251 0.000 0.934 28 K CB -0.269 31.891 32.500 -0.568 0.000 0.717 28 K HN 0.196 nan 8.250 nan 0.000 0.438 29 F N 1.559 121.509 119.950 -0.000 0.000 2.913 29 F HA 0.185 4.712 4.527 -0.000 0.000 0.306 29 F C 0.977 176.777 175.800 -0.000 0.000 1.205 29 F CA -0.530 57.470 58.000 -0.000 0.000 1.359 29 F CB -0.011 38.989 39.000 -0.000 0.000 1.260 29 F HN 0.228 nan 8.300 nan 0.000 0.545 30 G N 0.000 108.886 108.800 0.144 0.000 5.446 30 G HA2 0.000 3.958 3.960 -0.002 0.000 0.244 30 G HA3 0.000 3.958 3.960 -0.002 0.000 0.244 30 G CA 0.000 45.150 45.100 0.084 0.000 0.502 30 G HN 0.000 nan 8.290 nan 0.000 0.925