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 1kdd_1_E DATA FIRST_RESID 1 DATA SEQUENCE KVKQLKAKVE ELKSKLWHLK NKVARLKKKN AECK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 V N 2.856 122.770 119.914 0.001 0.000 2.392 2 V HA -0.197 3.924 4.120 0.000 0.000 0.249 2 V C 2.360 178.455 176.094 0.000 0.000 1.059 2 V CA 2.435 64.736 62.300 0.000 0.000 1.051 2 V CB -0.422 31.401 31.823 -0.000 0.000 0.658 2 V HN 0.396 nan 8.190 nan 0.000 0.455 3 K N -0.001 120.399 120.400 0.000 0.000 2.057 3 K HA -0.195 4.125 4.320 0.000 0.000 0.206 3 K C 2.385 178.985 176.600 0.001 0.000 1.050 3 K CA 1.663 57.950 56.287 0.000 0.000 0.935 3 K CB -0.211 32.289 32.500 0.000 0.000 0.715 3 K HN 0.523 nan 8.250 nan 0.000 0.439 4 Q N 0.952 120.753 119.800 0.002 0.000 2.167 4 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 4 Q C 2.034 178.036 176.000 0.004 0.000 0.970 4 Q CA 1.538 57.343 55.803 0.004 0.000 0.855 4 Q CB -0.692 28.049 28.738 0.004 0.000 0.911 4 Q HN 0.432 nan 8.270 nan 0.000 0.438 5 L N -0.486 120.739 121.223 0.003 0.000 2.179 5 L HA -0.105 4.235 4.340 0.000 0.000 0.208 5 L C 2.649 179.521 176.870 0.003 0.000 1.096 5 L CA 1.330 56.172 54.840 0.004 0.000 0.779 5 L CB -0.146 41.914 42.059 0.003 0.000 0.922 5 L HN 0.364 nan 8.230 nan 0.000 0.443 6 K N 0.160 120.561 120.400 0.001 0.000 2.148 6 K HA -0.093 4.227 4.320 0.000 0.000 0.204 6 K C 2.205 178.805 176.600 0.000 0.000 1.050 6 K CA 1.213 57.500 56.287 -0.001 0.000 0.942 6 K CB -0.145 32.354 32.500 -0.003 0.000 0.724 6 K HN 0.254 nan 8.250 nan 0.000 0.446 7 A N 1.590 124.411 122.820 0.002 0.000 1.930 7 A HA -0.171 4.149 4.320 0.000 0.000 0.217 7 A C 2.034 179.623 177.584 0.008 0.000 1.175 7 A CA 1.488 53.528 52.037 0.004 0.000 0.627 7 A CB -0.232 18.771 19.000 0.005 0.000 0.815 7 A HN 0.065 nan 8.150 nan 0.000 0.443 8 K N -0.014 120.391 120.400 0.009 0.000 2.026 8 K HA -0.063 4.257 4.320 0.000 0.000 0.208 8 K C 1.711 178.319 176.600 0.014 0.000 1.048 8 K CA 1.731 58.026 56.287 0.013 0.000 0.929 8 K CB -0.751 31.756 32.500 0.011 0.000 0.713 8 K HN 0.166 nan 8.250 nan 0.000 0.439 9 V N 1.602 121.522 119.914 0.009 0.000 2.282 9 V HA -0.254 3.866 4.120 0.000 0.000 0.249 9 V C 2.231 178.330 176.094 0.008 0.000 1.057 9 V CA 2.095 64.400 62.300 0.008 0.000 1.032 9 V CB -0.493 31.331 31.823 0.003 0.000 0.645 9 V HN 0.381 nan 8.190 nan 0.000 0.447 10 E N 0.158 120.360 120.200 0.004 0.000 2.110 10 E HA -0.187 4.163 4.350 0.000 0.000 0.193 10 E C 2.464 179.074 176.600 0.015 0.000 0.988 10 E CA 1.664 58.065 56.400 0.001 0.000 0.804 10 E CB -0.427 29.270 29.700 -0.004 0.000 0.745 10 E HN 0.819 nan 8.360 nan 0.000 0.458 11 E N 1.321 121.536 120.200 0.024 0.000 2.072 11 E HA -0.089 4.261 4.350 0.000 0.000 0.191 11 E C 2.266 178.898 176.600 0.052 0.000 0.985 11 E CA 1.155 57.579 56.400 0.041 0.000 0.801 11 E CB -0.820 28.902 29.700 0.036 0.000 0.750 11 E HN 0.209 nan 8.360 nan 0.000 0.452 12 L N -0.332 120.916 121.223 0.040 0.000 2.056 12 L HA -0.124 4.216 4.340 0.000 0.000 0.207 12 L C 2.852 179.754 176.870 0.052 0.000 1.078 12 L CA 1.643 56.510 54.840 0.045 0.000 0.749 12 L CB -0.226 41.853 42.059 0.032 0.000 0.901 12 L HN 0.231 nan 8.230 nan 0.000 0.433 13 K N -0.517 119.906 120.400 0.038 0.000 2.097 13 K HA -0.178 4.142 4.320 0.000 0.000 0.206 13 K C 2.428 179.064 176.600 0.061 0.000 1.049 13 K CA 1.575 57.884 56.287 0.036 0.000 0.933 13 K CB -0.178 32.324 32.500 0.003 0.000 0.717 13 K HN 0.149 nan 8.250 nan 0.000 0.442 14 S N 1.238 116.975 115.700 0.062 0.000 2.368 14 S HA -0.173 4.297 4.470 0.000 0.000 0.224 14 S C 1.978 176.670 174.600 0.153 0.000 1.029 14 S CA 1.446 59.703 58.200 0.094 0.000 0.988 14 S CB -0.027 63.239 63.200 0.110 0.000 0.838 14 S HN 0.239 nan 8.310 nan 0.000 0.462 15 K N 0.026 120.523 120.400 0.162 0.000 2.097 15 K HA -0.046 4.274 4.320 0.000 0.000 0.205 15 K C 2.118 178.802 176.600 0.141 0.000 1.050 15 K CA 1.280 57.679 56.287 0.186 0.000 0.938 15 K CB -0.310 32.263 32.500 0.122 0.000 0.718 15 K HN 0.383 nan 8.250 nan 0.000 0.442 16 L N 0.248 121.537 121.223 0.110 0.000 2.093 16 L HA -0.103 4.237 4.340 0.000 0.000 0.208 16 L C 1.970 178.908 176.870 0.113 0.000 1.085 16 L CA 1.594 56.489 54.840 0.093 0.000 0.755 16 L CB -0.566 41.540 42.059 0.079 0.000 0.904 16 L HN 0.404 nan 8.230 nan 0.000 0.435 17 W N -0.119 121.129 121.300 -0.087 0.000 2.358 17 W HA -0.218 4.442 4.660 0.000 0.000 0.303 17 W C 2.595 179.043 176.519 -0.118 0.000 1.208 17 W CA 2.066 59.329 57.345 -0.137 0.000 1.274 17 W CB -0.422 28.897 29.460 -0.234 0.000 1.138 17 W HN 0.299 nan 8.180 nan 0.000 0.515 18 H N -0.213 118.784 119.070 -0.121 0.000 2.389 18 H HA -0.075 4.481 4.556 0.000 0.000 0.299 18 H C 2.364 177.566 175.328 -0.211 0.000 1.081 18 H CA 1.887 57.754 56.048 -0.302 0.000 1.345 18 H CB -0.803 28.879 29.762 -0.134 0.000 1.393 18 H HN 0.243 nan 8.280 nan 0.000 0.520 19 L N 0.524 121.755 121.223 0.014 0.000 2.141 19 L HA -0.142 4.198 4.340 0.000 0.000 0.209 19 L C 2.407 179.251 176.870 -0.044 0.000 1.094 19 L CA 1.015 55.850 54.840 -0.008 0.000 0.763 19 L CB -0.120 41.950 42.059 0.018 0.000 0.908 19 L HN 0.161 nan 8.230 nan 0.000 0.437 20 K N -0.360 120.004 120.400 -0.060 0.000 2.148 20 K HA -0.104 4.216 4.320 0.000 0.000 0.204 20 K C 1.780 178.316 176.600 -0.106 0.000 1.050 20 K CA 0.949 57.203 56.287 -0.055 0.000 0.942 20 K CB -0.127 32.368 32.500 -0.009 0.000 0.724 20 K HN 0.286 nan 8.250 nan 0.000 0.446 21 N N 1.397 119.969 118.700 -0.213 0.000 2.188 21 N HA -0.152 4.588 4.740 0.000 0.000 0.184 21 N C 1.665 177.096 175.510 -0.131 0.000 1.018 21 N CA 1.154 54.070 53.050 -0.223 0.000 0.858 21 N CB -0.030 38.224 38.487 -0.387 0.000 0.989 21 N HN 0.174 nan 8.380 nan 0.000 0.426 22 K N 0.876 121.212 120.400 -0.107 0.000 2.057 22 K HA 0.022 4.342 4.320 0.000 0.000 0.206 22 K C 1.773 178.343 176.600 -0.050 0.000 1.050 22 K CA 0.699 56.944 56.287 -0.070 0.000 0.935 22 K CB -0.084 32.382 32.500 -0.056 0.000 0.715 22 K HN -0.152 nan 8.250 nan 0.000 0.439 23 V N 1.229 121.117 119.914 -0.043 0.000 2.343 23 V HA -0.226 3.894 4.120 0.000 0.000 0.247 23 V C 2.381 178.458 176.094 -0.027 0.000 1.051 23 V CA 1.964 64.247 62.300 -0.028 0.000 1.036 23 V CB -0.668 31.143 31.823 -0.019 0.000 0.654 23 V HN 0.536 nan 8.190 nan 0.000 0.451 24 A N -0.123 122.676 122.820 -0.035 0.000 1.933 24 A HA -0.242 4.078 4.320 0.000 0.000 0.218 24 A C 2.404 179.971 177.584 -0.027 0.000 1.175 24 A CA 1.974 53.994 52.037 -0.027 0.000 0.628 24 A CB -0.518 18.464 19.000 -0.031 0.000 0.814 24 A HN 0.506 nan 8.150 nan 0.000 0.444 25 R N -0.499 119.979 120.500 -0.037 0.000 2.115 25 R HA 0.087 4.427 4.340 0.000 0.000 0.226 25 R C 1.699 177.984 176.300 -0.025 0.000 1.100 25 R CA 0.978 57.058 56.100 -0.033 0.000 0.980 25 R CB -0.270 30.005 30.300 -0.042 0.000 0.875 25 R HN 0.501 nan 8.270 nan 0.000 0.445 26 L N 0.386 121.594 121.223 -0.025 0.000 2.240 26 L HA -0.043 4.297 4.340 0.000 0.000 0.211 26 L C 2.114 178.975 176.870 -0.014 0.000 1.106 26 L CA 1.061 55.889 54.840 -0.019 0.000 0.793 26 L CB -0.094 41.953 42.059 -0.019 0.000 0.927 26 L HN 0.126 nan 8.230 nan 0.000 0.446 27 K N 0.024 120.415 120.400 -0.014 0.000 2.228 27 K HA -0.143 4.177 4.320 0.000 0.000 0.202 27 K C 2.050 178.645 176.600 -0.009 0.000 1.051 27 K CA 0.673 56.954 56.287 -0.010 0.000 0.960 27 K CB 0.103 32.598 32.500 -0.008 0.000 0.743 27 K HN 0.167 nan 8.250 nan 0.000 0.458 28 K N 1.938 122.332 120.400 -0.010 0.000 2.031 28 K HA -0.140 4.180 4.320 0.000 0.000 0.205 28 K C 2.061 178.656 176.600 -0.008 0.000 1.049 28 K CA 1.316 57.598 56.287 -0.009 0.000 0.939 28 K CB 0.088 32.582 32.500 -0.010 0.000 0.717 28 K HN -0.128 nan 8.250 nan 0.000 0.438 29 K N 0.632 121.026 120.400 -0.010 0.000 2.280 29 K HA -0.140 4.180 4.320 0.000 0.000 0.202 29 K C 1.916 178.511 176.600 -0.008 0.000 1.047 29 K CA 1.100 57.381 56.287 -0.010 0.000 0.942 29 K CB -0.019 32.474 32.500 -0.012 0.000 0.739 29 K HN 0.185 nan 8.250 nan 0.000 0.457 30 N N 0.289 118.985 118.700 -0.008 0.000 2.207 30 N HA -0.075 4.665 4.740 0.000 0.000 0.182 30 N C 1.537 177.044 175.510 -0.005 0.000 1.020 30 N CA 1.173 54.219 53.050 -0.006 0.000 0.858 30 N CB 0.066 38.549 38.487 -0.007 0.000 0.991 30 N HN 0.240 nan 8.380 nan 0.000 0.427 31 A N 0.793 123.610 122.820 -0.005 0.000 1.929 31 A HA -0.025 4.295 4.320 0.000 0.000 0.216 31 A C 2.228 179.810 177.584 -0.003 0.000 1.176 31 A CA 2.044 54.079 52.037 -0.004 0.000 0.628 31 A CB -1.065 17.933 19.000 -0.003 0.000 0.816 31 A HN 0.538 nan 8.150 nan 0.000 0.444 32 E N -0.847 119.350 120.200 -0.004 0.000 2.085 32 E HA -0.267 4.083 4.350 0.000 0.000 0.194 32 E C 2.260 178.858 176.600 -0.004 0.000 0.994 32 E CA 1.612 58.009 56.400 -0.004 0.000 0.801 32 E CB -1.632 28.065 29.700 -0.004 0.000 0.743 32 E HN 0.752 nan 8.360 nan 0.000 0.453 33 C N 1.201 120.499 119.300 -0.004 0.000 2.432 33 C HA 0.027 4.487 4.460 0.000 0.000 0.277 33 C C 2.112 177.100 174.990 -0.003 0.000 1.249 33 C CA 1.849 60.865 59.018 -0.004 0.000 1.725 33 C CB -0.631 27.107 27.740 -0.004 0.000 2.028 33 C HN 0.676 nan 8.230 nan 0.000 0.477 34 K N 0.000 120.398 120.400 -0.003 0.000 2.780 34 K HA 0.000 4.320 4.320 0.000 0.000 0.191 34 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 34 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 34 K HN 0.000 nan 8.250 nan 0.000 0.543