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 1cos_1_A DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKLQALE KKLEALEHG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.482 176.600 -0.196 0.000 1.382 1 E CA 0.000 56.298 56.400 -0.169 0.000 0.976 1 E CB 0.000 29.489 29.700 -0.351 0.000 0.812 2 W N 2.255 123.555 121.300 -0.000 0.000 2.436 2 W HA 0.114 4.769 4.660 -0.009 0.000 0.284 2 W C 2.045 178.564 176.519 -0.000 0.000 1.225 2 W CA 0.850 58.195 57.345 -0.000 0.000 1.271 2 W CB 0.241 29.701 29.460 -0.000 0.000 1.114 2 W HN 0.063 nan 8.180 nan 0.000 0.559 3 E N 0.261 120.581 120.200 0.199 0.000 2.152 3 E HA -0.123 4.223 4.350 -0.008 0.000 0.192 3 E C 2.265 178.904 176.600 0.065 0.000 0.983 3 E CA 1.075 57.543 56.400 0.112 0.000 0.818 3 E CB -0.198 29.548 29.700 0.077 0.000 0.758 3 E HN 0.231 nan 8.360 nan 0.000 0.467 4 A N 1.057 123.897 122.820 0.033 0.000 1.902 4 A HA -0.167 4.148 4.320 -0.008 0.000 0.217 4 A C 2.134 179.717 177.584 -0.002 0.000 1.181 4 A CA 0.893 52.929 52.037 -0.002 0.000 0.623 4 A CB -0.489 18.488 19.000 -0.038 0.000 0.818 4 A HN 0.170 nan 8.150 nan 0.000 0.443 5 L N 0.034 121.255 121.223 -0.003 0.000 2.042 5 L HA -0.170 4.165 4.340 -0.008 0.000 0.210 5 L C 2.407 179.302 176.870 0.043 0.000 1.076 5 L CA 1.912 56.758 54.840 0.009 0.000 0.749 5 L CB -0.636 41.442 42.059 0.032 0.000 0.893 5 L HN 0.372 nan 8.230 nan 0.000 0.432 6 E N -0.444 119.798 120.200 0.070 0.000 2.118 6 E HA -0.241 4.104 4.350 -0.008 0.000 0.195 6 E C 2.221 178.843 176.600 0.036 0.000 0.992 6 E CA 1.124 57.560 56.400 0.060 0.000 0.804 6 E CB -0.029 29.711 29.700 0.068 0.000 0.741 6 E HN 0.502 nan 8.360 nan 0.000 0.458 7 K N 0.388 120.805 120.400 0.027 0.000 2.186 7 K HA -0.015 4.300 4.320 -0.008 0.000 0.202 7 K C 2.167 178.773 176.600 0.011 0.000 1.052 7 K CA 0.394 56.691 56.287 0.017 0.000 0.965 7 K CB 0.083 32.591 32.500 0.013 0.000 0.746 7 K HN -0.099 nan 8.250 nan 0.000 0.457 8 K N 1.312 121.717 120.400 0.007 0.000 2.097 8 K HA -0.114 4.201 4.320 -0.008 0.000 0.206 8 K C 1.954 178.558 176.600 0.007 0.000 1.049 8 K CA 0.978 57.267 56.287 0.002 0.000 0.933 8 K CB 0.012 32.508 32.500 -0.007 0.000 0.717 8 K HN 0.084 nan 8.250 nan 0.000 0.442 9 L N 0.404 121.636 121.223 0.014 0.000 2.046 9 L HA -0.169 4.166 4.340 -0.008 0.000 0.208 9 L C 2.623 179.500 176.870 0.013 0.000 1.077 9 L CA 1.311 56.161 54.840 0.016 0.000 0.747 9 L CB -0.490 41.584 42.059 0.025 0.000 0.896 9 L HN 0.238 nan 8.230 nan 0.000 0.432 10 A N -0.140 122.688 122.820 0.014 0.000 1.902 10 A HA -0.170 4.145 4.320 -0.008 0.000 0.217 10 A C 2.486 180.074 177.584 0.007 0.000 1.181 10 A CA 1.711 53.754 52.037 0.011 0.000 0.623 10 A CB -0.704 18.302 19.000 0.011 0.000 0.818 10 A HN 0.412 nan 8.150 nan 0.000 0.443 11 A N -0.337 122.487 122.820 0.006 0.000 1.969 11 A HA 0.037 4.352 4.320 -0.008 0.000 0.218 11 A C 2.108 179.694 177.584 0.003 0.000 1.169 11 A CA 1.413 53.452 52.037 0.004 0.000 0.635 11 A CB -0.511 18.490 19.000 0.003 0.000 0.810 11 A HN 0.488 nan 8.150 nan 0.000 0.445 12 L N -1.010 120.215 121.223 0.004 0.000 2.131 12 L HA -0.097 4.239 4.340 -0.008 0.000 0.206 12 L C 2.455 179.327 176.870 0.004 0.000 1.087 12 L CA 1.022 55.863 54.840 0.003 0.000 0.767 12 L CB -0.697 41.364 42.059 0.003 0.000 0.917 12 L HN 0.400 nan 8.230 nan 0.000 0.441 13 E N 0.135 120.338 120.200 0.005 0.000 2.049 13 E HA -0.266 4.079 4.350 -0.008 0.000 0.198 13 E C 2.364 178.966 176.600 0.003 0.000 1.007 13 E CA 1.774 58.176 56.400 0.005 0.000 0.809 13 E CB -0.180 29.524 29.700 0.006 0.000 0.749 13 E HN 0.299 nan 8.360 nan 0.000 0.450 14 S N 0.362 116.064 115.700 0.003 0.000 2.383 14 S HA -0.199 4.266 4.470 -0.008 0.000 0.229 14 S C 1.924 176.524 174.600 0.001 0.000 1.030 14 S CA 1.458 59.659 58.200 0.002 0.000 1.002 14 S CB -0.032 63.169 63.200 0.002 0.000 0.829 14 S HN 0.108 nan 8.310 nan 0.000 0.467 15 K N 0.240 120.640 120.400 0.001 0.000 2.103 15 K HA 0.101 4.416 4.320 -0.008 0.000 0.204 15 K C 2.184 178.785 176.600 0.000 0.000 1.052 15 K CA 0.837 57.124 56.287 0.001 0.000 0.945 15 K CB -0.269 32.231 32.500 0.001 0.000 0.722 15 K HN 0.374 nan 8.250 nan 0.000 0.443 16 L N 1.095 122.319 121.223 0.001 0.000 2.042 16 L HA -0.273 4.062 4.340 -0.008 0.000 0.210 16 L C 2.273 179.143 176.870 -0.000 0.000 1.076 16 L CA 1.556 56.396 54.840 0.001 0.000 0.749 16 L CB -0.080 41.980 42.059 0.002 0.000 0.893 16 L HN 0.330 nan 8.230 nan 0.000 0.432 17 Q N -1.309 118.491 119.800 -0.001 0.000 2.230 17 Q HA -0.113 4.222 4.340 -0.008 0.000 0.202 17 Q C 2.190 178.187 176.000 -0.004 0.000 0.963 17 Q CA 1.159 56.961 55.803 -0.003 0.000 0.866 17 Q CB -0.040 28.697 28.738 -0.003 0.000 0.931 17 Q HN 0.635 nan 8.270 nan 0.000 0.452 18 A N 0.490 123.309 122.820 -0.003 0.000 1.970 18 A HA -0.063 4.253 4.320 -0.008 0.000 0.216 18 A C 1.952 179.535 177.584 -0.002 0.000 1.170 18 A CA 0.593 52.628 52.037 -0.003 0.000 0.645 18 A CB -0.397 18.602 19.000 -0.002 0.000 0.816 18 A HN 0.265 nan 8.150 nan 0.000 0.447 19 L N -0.524 120.699 121.223 -0.001 0.000 2.131 19 L HA -0.176 4.159 4.340 -0.008 0.000 0.210 19 L C 2.683 179.553 176.870 0.000 0.000 1.092 19 L CA 1.526 56.366 54.840 0.001 0.000 0.759 19 L CB -0.427 41.633 42.059 0.001 0.000 0.903 19 L HN 0.472 nan 8.230 nan 0.000 0.435 20 E N 1.172 121.371 120.200 -0.002 0.000 2.072 20 E HA -0.231 4.115 4.350 -0.008 0.000 0.190 20 E C 2.081 178.677 176.600 -0.007 0.000 0.982 20 E CA 1.092 57.490 56.400 -0.003 0.000 0.803 20 E CB 0.073 29.770 29.700 -0.005 0.000 0.755 20 E HN 0.451 nan 8.360 nan 0.000 0.453 21 K N 1.072 121.466 120.400 -0.011 0.000 2.365 21 K HA -0.140 4.176 4.320 -0.008 0.000 0.199 21 K C 1.949 178.543 176.600 -0.010 0.000 1.045 21 K CA 1.025 57.301 56.287 -0.018 0.000 0.962 21 K CB -0.012 32.475 32.500 -0.022 0.000 0.759 21 K HN -0.094 nan 8.250 nan 0.000 0.469 22 K N 0.726 121.125 120.400 -0.001 0.000 2.021 22 K HA -0.096 4.219 4.320 -0.008 0.000 0.205 22 K C 2.213 178.821 176.600 0.013 0.000 1.047 22 K CA 0.742 57.032 56.287 0.007 0.000 0.943 22 K CB -0.179 32.325 32.500 0.006 0.000 0.725 22 K HN 0.107 nan 8.250 nan 0.000 0.439 23 L N 2.252 123.482 121.223 0.011 0.000 1.971 23 L HA -0.212 4.124 4.340 -0.008 0.000 0.215 23 L C 1.852 178.736 176.870 0.023 0.000 1.072 23 L CA 1.972 56.821 54.840 0.015 0.000 0.758 23 L CB -0.755 41.310 42.059 0.010 0.000 0.889 23 L HN 0.315 nan 8.230 nan 0.000 0.433 24 E N -0.918 119.291 120.200 0.015 0.000 2.233 24 E HA -0.283 4.063 4.350 -0.008 0.000 0.199 24 E C 2.002 178.631 176.600 0.049 0.000 1.004 24 E CA 1.173 57.582 56.400 0.016 0.000 0.819 24 E CB -0.192 29.493 29.700 -0.025 0.000 0.738 24 E HN 0.695 nan 8.360 nan 0.000 0.478 25 A N 0.167 123.017 122.820 0.050 0.000 1.970 25 A HA -0.102 4.213 4.320 -0.008 0.000 0.216 25 A C 1.932 179.586 177.584 0.117 0.000 1.170 25 A CA 0.687 52.784 52.037 0.100 0.000 0.645 25 A CB -0.088 18.946 19.000 0.058 0.000 0.816 25 A HN 0.093 nan 8.150 nan 0.000 0.447 26 L N 0.081 121.345 121.223 0.069 0.000 2.109 26 L HA -0.052 4.283 4.340 -0.008 0.000 0.207 26 L C 2.328 179.227 176.870 0.048 0.000 1.086 26 L CA 1.726 56.594 54.840 0.047 0.000 0.760 26 L CB -1.047 41.030 42.059 0.030 0.000 0.910 26 L HN 0.468 nan 8.230 nan 0.000 0.437 27 E N -1.172 119.066 120.200 0.063 0.000 2.028 27 E HA -0.171 4.174 4.350 -0.008 0.000 0.190 27 E C 1.123 177.768 176.600 0.074 0.000 0.984 27 E CA 0.483 56.918 56.400 0.058 0.000 0.800 27 E CB -0.286 29.450 29.700 0.059 0.000 0.758 27 E HN 0.446 nan 8.360 nan 0.000 0.448 28 H N 1.166 120.236 119.070 0.001 0.000 4.623 28 H HA 0.126 4.682 4.556 0.001 0.000 0.175 28 H C 0.228 175.556 175.328 0.001 0.000 1.307 28 H CA 1.104 57.153 56.048 0.001 0.000 1.403 28 H CB -1.155 28.608 29.762 0.001 0.000 1.652 28 H HN 0.290 nan 8.280 nan 0.000 0.855 29 G N 0.000 108.710 108.800 -0.150 0.000 0.000 29 G HA2 0.000 3.955 3.960 -0.008 0.000 0.000 29 G HA3 0.000 3.955 3.960 -0.008 0.000 0.000 29 G CA 0.000 45.002 45.100 -0.163 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000