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 2ahp_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLXKNYHLE NEVARLKKLV GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 1.545 121.144 119.600 -0.002 0.000 2.099 2 M HA 0.004 4.484 4.480 -0.001 0.000 0.262 2 M C 2.317 178.615 176.300 -0.002 0.000 1.067 2 M CA 2.759 58.057 55.300 -0.002 0.000 1.124 2 M CB -0.098 32.501 32.600 -0.002 0.000 1.353 2 M HN 0.394 nan 8.290 nan 0.000 0.410 3 K N -0.350 120.049 120.400 -0.002 0.000 2.057 3 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 3 K C 1.915 178.514 176.600 -0.003 0.000 1.049 3 K CA 2.174 58.460 56.287 -0.002 0.000 0.931 3 K CB -0.663 31.837 32.500 -0.001 0.000 0.714 3 K HN 0.736 nan 8.250 nan 0.000 0.440 4 Q N -0.070 119.728 119.800 -0.003 0.000 2.061 4 Q HA -0.056 4.284 4.340 -0.001 0.000 0.204 4 Q C 2.379 178.376 176.000 -0.005 0.000 0.984 4 Q CA 2.318 58.118 55.803 -0.004 0.000 0.846 4 Q CB -0.318 28.418 28.738 -0.004 0.000 0.902 4 Q HN 0.397 nan 8.270 nan 0.000 0.421 5 L N 0.345 121.565 121.223 -0.005 0.000 2.046 5 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 5 L C 2.183 179.049 176.870 -0.007 0.000 1.077 5 L CA 1.229 56.065 54.840 -0.007 0.000 0.747 5 L CB -0.321 41.734 42.059 -0.006 0.000 0.896 5 L HN 0.264 nan 8.230 nan 0.000 0.432 6 E N -0.033 120.164 120.200 -0.006 0.000 2.051 6 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 6 E C 1.783 178.380 176.600 -0.006 0.000 0.991 6 E CA 1.377 57.774 56.400 -0.006 0.000 0.799 6 E CB -0.080 29.618 29.700 -0.003 0.000 0.748 6 E HN 0.433 nan 8.360 nan 0.000 0.449 7 D N 0.217 120.614 120.400 -0.005 0.000 2.149 7 D HA -0.160 4.480 4.640 -0.001 0.000 0.198 7 D C 1.919 178.215 176.300 -0.008 0.000 0.990 7 D CA 1.018 55.015 54.000 -0.005 0.000 0.839 7 D CB -0.206 40.592 40.800 -0.004 0.000 0.948 7 D HN -0.068 nan 8.370 nan 0.000 0.460 8 K N 0.298 120.692 120.400 -0.010 0.000 2.103 8 K HA -0.027 4.293 4.320 -0.001 0.000 0.204 8 K C 2.254 178.843 176.600 -0.018 0.000 1.052 8 K CA 0.490 56.770 56.287 -0.013 0.000 0.945 8 K CB -0.718 31.775 32.500 -0.011 0.000 0.722 8 K HN 0.071 nan 8.250 nan 0.000 0.443 9 V N 1.632 121.535 119.914 -0.019 0.000 2.287 9 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 9 V C 2.439 178.513 176.094 -0.034 0.000 1.053 9 V CA 2.502 64.786 62.300 -0.028 0.000 1.027 9 V CB -0.634 31.174 31.823 -0.024 0.000 0.646 9 V HN 0.603 nan 8.190 nan 0.000 0.447 10 E N -0.251 119.936 120.200 -0.021 0.000 2.085 10 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 10 E C 2.273 178.863 176.600 -0.017 0.000 0.994 10 E CA 1.468 57.858 56.400 -0.016 0.000 0.801 10 E CB -0.170 29.529 29.700 -0.002 0.000 0.743 10 E HN 0.721 nan 8.360 nan 0.000 0.453 11 E N 0.919 121.109 120.200 -0.015 0.000 2.051 11 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 11 E C 2.119 178.706 176.600 -0.022 0.000 0.991 11 E CA 0.839 57.231 56.400 -0.013 0.000 0.799 11 E CB -0.010 29.683 29.700 -0.011 0.000 0.748 11 E HN 0.210 nan 8.360 nan 0.000 0.449 12 L N 0.680 121.883 121.223 -0.034 0.000 2.093 12 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 12 L C 1.617 178.436 176.870 -0.085 0.000 1.085 12 L CA -0.083 54.730 54.840 -0.046 0.000 0.755 12 L CB -0.231 41.802 42.059 -0.045 0.000 0.904 12 L HN 0.263 nan 8.230 nan 0.000 0.435 16 N N 1.114 119.815 118.700 0.002 0.000 2.142 16 N HA -0.068 4.672 4.740 -0.001 0.000 0.186 16 N C 1.515 177.066 175.510 0.068 0.000 1.023 16 N CA 1.405 54.443 53.050 -0.021 0.000 0.852 16 N CB -0.220 38.188 38.487 -0.133 0.000 0.998 16 N HN 0.271 nan 8.380 nan 0.000 0.424 17 Y N 0.298 120.624 120.300 0.043 0.000 2.224 17 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 17 Y C 2.721 178.650 175.900 0.048 0.000 1.146 17 Y CA 0.912 59.033 58.100 0.036 0.000 1.182 17 Y CB -0.151 38.331 38.460 0.036 0.000 0.983 17 Y HN 0.326 nan 8.280 nan 0.000 0.524 18 H N 0.614 119.778 119.070 0.157 0.000 2.352 18 H HA -0.177 4.379 4.556 -0.001 0.000 0.299 18 H C 2.031 177.398 175.328 0.065 0.000 1.097 18 H CA 1.697 57.797 56.048 0.087 0.000 1.311 18 H CB -0.162 29.634 29.762 0.057 0.000 1.377 18 H HN 0.344 nan 8.280 nan 0.000 0.504 19 L N 0.483 121.680 121.223 -0.044 0.000 2.093 19 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 19 L C 2.640 179.466 176.870 -0.073 0.000 1.085 19 L CA 1.098 55.882 54.840 -0.094 0.000 0.755 19 L CB -0.294 41.771 42.059 0.009 0.000 0.904 19 L HN 0.308 nan 8.230 nan 0.000 0.435 20 E N 0.047 120.250 120.200 0.006 0.000 2.110 20 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 20 E C 1.891 178.478 176.600 -0.022 0.000 0.988 20 E CA 1.076 57.492 56.400 0.025 0.000 0.804 20 E CB -0.043 29.727 29.700 0.118 0.000 0.745 20 E HN 0.475 nan 8.360 nan 0.000 0.458 21 N N 0.970 119.640 118.700 -0.051 0.000 2.120 21 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 21 N C 1.608 177.050 175.510 -0.114 0.000 1.024 21 N CA 0.885 53.888 53.050 -0.079 0.000 0.852 21 N CB -0.200 38.244 38.487 -0.071 0.000 1.003 21 N HN 0.177 nan 8.380 nan 0.000 0.424 22 E N 0.672 120.751 120.200 -0.202 0.000 2.077 22 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 22 E C 2.122 178.671 176.600 -0.084 0.000 0.989 22 E CA 0.577 56.878 56.400 -0.165 0.000 0.800 22 E CB -0.382 29.184 29.700 -0.224 0.000 0.746 22 E HN 0.124 nan 8.360 nan 0.000 0.452 23 V N 1.637 121.510 119.914 -0.069 0.000 2.343 23 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 23 V C 2.453 178.530 176.094 -0.028 0.000 1.051 23 V CA 1.749 64.027 62.300 -0.037 0.000 1.036 23 V CB -0.810 30.999 31.823 -0.023 0.000 0.654 23 V HN 0.253 nan 8.190 nan 0.000 0.451 24 A N 0.119 122.921 122.820 -0.031 0.000 1.877 24 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 24 A C 2.413 179.983 177.584 -0.024 0.000 1.186 24 A CA 2.171 54.194 52.037 -0.024 0.000 0.620 24 A CB -0.608 18.376 19.000 -0.026 0.000 0.822 24 A HN 0.503 nan 8.150 nan 0.000 0.443 25 R N -0.459 120.022 120.500 -0.030 0.000 2.081 25 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 25 R C 1.946 178.235 176.300 -0.018 0.000 1.131 25 R CA 1.709 57.795 56.100 -0.024 0.000 0.960 25 R CB -0.383 29.901 30.300 -0.027 0.000 0.856 25 R HN 0.506 nan 8.270 nan 0.000 0.436 26 L N 0.501 121.711 121.223 -0.021 0.000 2.109 26 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 26 L C 2.477 179.340 176.870 -0.011 0.000 1.086 26 L CA 1.319 56.150 54.840 -0.015 0.000 0.760 26 L CB -0.203 41.846 42.059 -0.016 0.000 0.910 26 L HN 0.142 nan 8.230 nan 0.000 0.437 27 K N -0.060 120.332 120.400 -0.012 0.000 2.097 27 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 27 K C 2.157 178.752 176.600 -0.008 0.000 1.049 27 K CA 1.129 57.410 56.287 -0.009 0.000 0.933 27 K CB -0.059 32.435 32.500 -0.009 0.000 0.717 27 K HN 0.147 nan 8.250 nan 0.000 0.442 28 K N 1.243 121.638 120.400 -0.010 0.000 2.057 28 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 28 K C 2.064 178.660 176.600 -0.006 0.000 1.049 28 K CA 1.081 57.363 56.287 -0.008 0.000 0.931 28 K CB -0.041 32.453 32.500 -0.009 0.000 0.714 28 K HN 0.086 nan 8.250 nan 0.000 0.440 29 L N 0.526 121.745 121.223 -0.006 0.000 2.017 29 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 29 L C 2.445 179.313 176.870 -0.004 0.000 1.073 29 L CA 0.937 55.774 54.840 -0.005 0.000 0.745 29 L CB -0.488 41.569 42.059 -0.004 0.000 0.894 29 L HN 0.030 nan 8.230 nan 0.000 0.432 30 V N 0.450 120.361 119.914 -0.004 0.000 2.282 30 V HA -0.294 3.826 4.120 -0.001 0.000 0.249 30 V C 2.634 178.726 176.094 -0.003 0.000 1.057 30 V CA 2.198 64.496 62.300 -0.004 0.000 1.032 30 V CB -1.318 30.503 31.823 -0.004 0.000 0.645 30 V HN 0.615 nan 8.190 nan 0.000 0.447 31 G N -0.868 107.929 108.800 -0.004 0.000 2.450 31 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 31 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 31 G C 1.417 176.316 174.900 -0.003 0.000 1.130 31 G CA 0.924 46.022 45.100 -0.003 0.000 0.760 31 G HN 0.617 nan 8.290 nan 0.000 0.557 32 E N -0.299 119.899 120.200 -0.003 0.000 2.371 32 E HA 0.087 4.437 4.350 -0.001 0.000 0.194 32 E C 1.475 178.074 176.600 -0.002 0.000 1.012 32 E CA -0.197 56.202 56.400 -0.002 0.000 0.860 32 E CB 0.251 29.950 29.700 -0.003 0.000 0.811 32 E HN 0.338 nan 8.360 nan 0.000 0.502 33 R N 0.000 120.499 120.500 -0.002 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 33 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535