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 1k73_1_I DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.066 176.117 -0.085 0.000 1.063 12 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 12 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 13 P HA 0.019 nan 4.420 nan 0.000 0.261 13 P C 0.746 177.917 177.300 -0.215 0.000 1.173 13 P CA 0.694 63.717 63.100 -0.129 0.000 0.760 13 P CB 0.688 32.260 31.700 -0.213 0.000 0.783 14 E N 2.688 122.850 120.200 -0.063 0.000 2.072 14 E HA -0.147 4.203 4.350 0.000 0.000 0.191 14 E C 1.734 178.305 176.600 -0.048 0.000 0.985 14 E CA 0.935 57.310 56.400 -0.041 0.000 0.801 14 E CB -0.318 29.407 29.700 0.042 0.000 0.750 14 E HN 0.707 nan 8.360 nan 0.000 0.452 15 W N 2.020 123.320 121.300 -0.000 0.000 2.364 15 W HA -0.160 4.500 4.660 -0.000 0.000 0.281 15 W C 1.157 177.676 176.519 -0.000 0.000 1.219 15 W CA 0.713 58.058 57.345 -0.000 0.000 1.220 15 W CB -0.526 28.934 29.460 -0.000 0.000 1.127 15 W HN -0.058 nan 8.180 nan 0.000 0.556 16 K N 0.727 120.500 120.400 -1.046 0.000 2.103 16 K HA -0.118 4.202 4.320 0.000 0.000 0.204 16 K C 2.337 178.701 176.600 -0.394 0.000 1.052 16 K CA 1.571 57.273 56.287 -0.975 0.000 0.945 16 K CB -0.282 31.573 32.500 -1.074 0.000 0.722 16 K HN 0.235 nan 8.250 nan 0.000 0.443 17 Q N 0.725 120.358 119.800 -0.278 0.000 2.119 17 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 17 Q C 1.783 177.734 176.000 -0.082 0.000 0.972 17 Q CA 1.275 56.991 55.803 -0.146 0.000 0.847 17 Q CB 0.101 28.777 28.738 -0.104 0.000 0.903 17 Q HN 0.353 nan 8.270 nan 0.000 0.433 18 E N 0.450 120.622 120.200 -0.047 0.000 2.106 18 E HA -0.208 4.142 4.350 0.000 0.000 0.192 18 E C 1.823 178.432 176.600 0.014 0.000 0.984 18 E CA 0.903 57.306 56.400 0.005 0.000 0.806 18 E CB 0.089 29.821 29.700 0.052 0.000 0.750 18 E HN 0.216 nan 8.360 nan 0.000 0.458 19 E N 0.843 121.051 120.200 0.014 0.000 2.072 19 E HA -0.138 4.212 4.350 0.000 0.000 0.191 19 E C 1.958 178.557 176.600 -0.003 0.000 0.985 19 E CA 0.835 57.256 56.400 0.035 0.000 0.801 19 E CB -0.073 29.667 29.700 0.067 0.000 0.750 19 E HN -0.002 nan 8.360 nan 0.000 0.452 20 V N 1.608 121.496 119.914 -0.043 0.000 2.688 20 V HA -0.225 3.895 4.120 0.000 0.000 0.256 20 V C 1.560 177.641 176.094 -0.022 0.000 1.084 20 V CA 1.981 64.257 62.300 -0.040 0.000 1.103 20 V CB -0.501 31.284 31.823 -0.063 0.000 0.688 20 V HN 0.303 nan 8.190 nan 0.000 0.480 21 D N 0.359 120.749 120.400 -0.016 0.000 2.146 21 D HA 0.008 4.648 4.640 0.000 0.000 0.209 21 D C 2.310 178.612 176.300 0.003 0.000 0.973 21 D CA 1.452 55.448 54.000 -0.007 0.000 0.860 21 D CB -0.187 40.610 40.800 -0.005 0.000 1.015 21 D HN 0.392 nan 8.370 nan 0.000 0.465 22 A N 1.269 124.096 122.820 0.011 0.000 1.948 22 A HA -0.178 4.142 4.320 0.000 0.000 0.220 22 A C 2.358 179.951 177.584 0.015 0.000 1.177 22 A CA 1.103 53.150 52.037 0.017 0.000 0.636 22 A CB -0.817 18.201 19.000 0.030 0.000 0.815 22 A HN 0.213 nan 8.150 nan 0.000 0.449 23 I N -0.738 119.840 120.570 0.013 0.000 2.202 23 I HA -0.188 3.982 4.170 0.000 0.000 0.242 23 I C 2.282 178.402 176.117 0.005 0.000 1.091 23 I CA 1.063 62.369 61.300 0.010 0.000 1.368 23 I CB -0.333 37.672 38.000 0.008 0.000 1.058 23 I HN 0.148 nan 8.210 nan 0.000 0.410 24 V N 0.615 120.529 119.914 0.000 0.000 2.490 24 V HA -0.255 3.865 4.120 0.000 0.000 0.250 24 V C 2.368 178.463 176.094 0.001 0.000 1.061 24 V CA 1.683 63.982 62.300 -0.002 0.000 1.064 24 V CB -0.565 31.254 31.823 -0.006 0.000 0.670 24 V HN 0.420 nan 8.190 nan 0.000 0.461 25 E N -0.329 119.872 120.200 0.003 0.000 2.031 25 E HA -0.211 4.139 4.350 0.000 0.000 0.193 25 E C 2.267 178.870 176.600 0.005 0.000 0.994 25 E CA 1.493 57.896 56.400 0.004 0.000 0.800 25 E CB -0.155 29.549 29.700 0.006 0.000 0.752 25 E HN 0.506 nan 8.360 nan 0.000 0.447 26 M N 0.208 119.812 119.600 0.007 0.000 2.374 26 M HA -0.114 4.366 4.480 0.000 0.000 0.264 26 M C 2.059 178.362 176.300 0.005 0.000 1.067 26 M CA 0.959 56.263 55.300 0.007 0.000 1.103 26 M CB -0.033 32.572 32.600 0.009 0.000 1.402 26 M HN 0.164 nan 8.290 nan 0.000 0.444 27 I N -0.465 120.108 120.570 0.004 0.000 2.617 27 I HA -0.196 3.974 4.170 0.000 0.000 0.256 27 I C 2.124 178.242 176.117 0.002 0.000 1.167 27 I CA 1.048 62.350 61.300 0.003 0.000 1.469 27 I CB -0.214 37.787 38.000 0.001 0.000 1.098 27 I HN 0.335 nan 8.210 nan 0.000 0.436 28 E N 0.472 120.673 120.200 0.002 0.000 2.112 28 E HA -0.075 4.275 4.350 0.000 0.000 0.190 28 E C 1.155 177.756 176.600 0.002 0.000 0.979 28 E CA 0.706 57.107 56.400 0.001 0.000 0.814 28 E CB 0.286 29.987 29.700 0.001 0.000 0.762 28 E HN 0.457 nan 8.360 nan 0.000 0.460 64 N N 0.061 118.779 118.700 0.030 0.000 2.120 64 N HA -0.186 4.554 4.740 0.000 0.000 0.188 64 N C 1.353 176.868 175.510 0.010 0.000 1.024 64 N CA 1.992 55.053 53.050 0.018 0.000 0.852 64 N CB -0.025 38.471 38.487 0.015 0.000 1.003 64 N HN 0.651 nan 8.380 nan 0.000 0.424 65 T N 0.357 114.916 114.554 0.008 0.000 2.803 65 T HA -0.089 4.261 4.350 0.000 0.000 0.269 65 T C 1.931 176.621 174.700 -0.017 0.000 1.052 65 T CA 0.835 62.932 62.100 -0.005 0.000 1.136 65 T CB -0.500 68.363 68.868 -0.008 0.000 0.864 65 T HN 0.155 nan 8.240 nan 0.000 0.467 66 L N 0.006 121.221 121.223 -0.014 0.000 2.179 66 L HA 0.144 4.484 4.340 0.000 0.000 0.208 66 L C 2.711 179.573 176.870 -0.013 0.000 1.096 66 L CA 0.759 55.583 54.840 -0.026 0.000 0.779 66 L CB -0.572 41.476 42.059 -0.018 0.000 0.922 66 L HN 0.265 nan 8.230 nan 0.000 0.443 67 L N -0.373 120.850 121.223 -0.000 0.000 2.044 67 L HA -0.143 4.197 4.340 0.000 0.000 0.205 67 L C 2.399 179.267 176.870 -0.004 0.000 1.075 67 L CA 1.233 56.074 54.840 0.002 0.000 0.747 67 L CB -0.612 41.452 42.059 0.008 0.000 0.903 67 L HN 0.244 nan 8.230 nan 0.000 0.435 68 E N -0.016 120.181 120.200 -0.005 0.000 2.209 68 E HA -0.252 4.098 4.350 0.000 0.000 0.196 68 E C 2.149 178.742 176.600 -0.012 0.000 0.993 68 E CA 0.775 57.171 56.400 -0.007 0.000 0.819 68 E CB -0.048 29.648 29.700 -0.006 0.000 0.745 68 E HN 0.227 nan 8.360 nan 0.000 0.477 69 R N 1.235 121.724 120.500 -0.017 0.000 2.061 69 R HA -0.052 4.288 4.340 0.000 0.000 0.230 69 R C 2.148 178.435 176.300 -0.021 0.000 1.140 69 R CA 1.734 57.819 56.100 -0.025 0.000 0.940 69 R CB -0.852 29.425 30.300 -0.038 0.000 0.839 69 R HN 0.135 nan 8.270 nan 0.000 0.429 70 A N 0.839 123.649 122.820 -0.018 0.000 1.892 70 A HA -0.160 4.160 4.320 0.000 0.000 0.218 70 A C 2.313 179.891 177.584 -0.010 0.000 1.188 70 A CA 1.822 53.851 52.037 -0.013 0.000 0.631 70 A CB -0.891 18.104 19.000 -0.008 0.000 0.822 70 A HN 0.372 nan 8.150 nan 0.000 0.447 71 L N -0.441 120.777 121.223 -0.008 0.000 2.043 71 L HA -0.227 4.113 4.340 0.000 0.000 0.212 71 L C 1.731 178.596 176.870 -0.007 0.000 1.075 71 L CA 1.594 56.430 54.840 -0.006 0.000 0.752 71 L CB -0.804 41.252 42.059 -0.004 0.000 0.891 71 L HN 0.358 nan 8.230 nan 0.000 0.432 72 D N 0.000 120.395 120.400 -0.010 0.000 2.403 72 D HA -0.058 4.582 4.640 0.000 0.000 0.227 72 D C 0.314 176.607 176.300 -0.011 0.000 0.995 72 D CA 0.775 54.769 54.000 -0.011 0.000 0.928 72 D CB 0.036 40.828 40.800 -0.013 0.000 0.887 72 D HN 0.437 nan 8.370 nan 0.000 0.529 73 D N 0.000 120.394 120.400 -0.010 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000