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 1onv_1_B DATA FIRST_RESID 941 DATA SEQUENCE GSSSEADEMA KALEAELNDL M 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 941 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 941 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 941 G C 0.000 174.900 174.900 -0.000 0.000 0.946 941 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 942 S N -0.794 114.906 115.700 -0.000 0.000 2.399 942 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 942 S C -0.056 174.544 174.600 -0.000 0.000 1.022 942 S CA 1.637 59.837 58.200 -0.000 0.000 0.983 942 S CB 0.222 63.422 63.200 -0.000 0.000 0.803 942 S HN -0.011 8.299 8.310 -0.000 0.000 0.480 943 S N -1.696 114.004 115.700 -0.000 0.000 2.599 943 S HA 0.131 4.601 4.470 -0.000 0.000 0.287 943 S C -1.680 172.920 174.600 -0.000 0.000 1.105 943 S CA -0.560 57.640 58.200 -0.000 0.000 0.899 943 S CB 3.313 66.513 63.200 -0.000 0.000 1.100 943 S HN -0.539 7.747 8.310 -0.000 0.024 0.482 944 S N 1.235 116.935 115.700 -0.000 0.000 5.768 944 S HA 0.060 4.530 4.470 -0.000 0.000 0.129 944 S C 0.674 175.275 174.600 -0.000 0.000 1.124 944 S CA 1.097 59.297 58.200 -0.000 0.000 1.411 944 S CB -0.108 63.092 63.200 -0.000 0.000 1.995 944 S HN 0.003 8.313 8.310 -0.000 0.000 0.565 945 E N 4.725 124.925 120.200 -0.000 0.000 2.110 945 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 945 E C 1.356 177.956 176.600 -0.000 0.000 0.988 945 E CA 2.738 59.138 56.400 -0.000 0.000 0.804 945 E CB -0.438 29.262 29.700 -0.000 0.000 0.745 945 E HN 0.263 8.623 8.360 -0.000 0.000 0.458 946 A N -2.481 120.339 122.820 -0.000 0.000 1.933 946 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 946 A C 1.500 179.084 177.584 -0.000 0.000 1.175 946 A CA 2.929 54.966 52.037 -0.000 0.000 0.628 946 A CB -0.840 18.160 19.000 -0.000 0.000 0.814 946 A HN -0.034 8.101 8.150 -0.000 0.015 0.444 947 D N -1.736 118.664 120.400 -0.000 0.000 2.117 947 D HA -0.302 4.338 4.640 -0.000 0.000 0.197 947 D C 2.508 178.808 176.300 -0.000 0.000 0.987 947 D CA 3.171 57.171 54.000 -0.000 0.000 0.829 947 D CB -0.556 40.244 40.800 -0.000 0.000 0.961 947 D HN -0.524 7.756 8.370 -0.000 0.090 0.460 948 E N -1.057 119.143 120.200 -0.000 0.000 2.153 948 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 948 E C 1.984 178.584 176.600 -0.000 0.000 0.988 948 E CA 2.252 58.652 56.400 -0.000 0.000 0.811 948 E CB -0.251 29.449 29.700 -0.000 0.000 0.746 948 E HN -0.679 7.672 8.360 -0.000 0.008 0.466 949 M N -1.177 118.423 119.600 -0.000 0.000 2.149 949 M HA -0.374 4.106 4.480 -0.000 0.000 0.261 949 M C 1.152 177.452 176.300 -0.000 0.000 1.064 949 M CA 3.312 58.612 55.300 -0.000 0.000 1.102 949 M CB -0.111 32.489 32.600 -0.000 0.000 1.369 949 M HN -0.736 7.418 8.290 -0.000 0.136 0.408 950 A N -2.548 120.272 122.820 -0.000 0.000 2.030 950 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 950 A C 1.540 179.124 177.584 -0.000 0.000 1.164 950 A CA 2.069 54.106 52.037 -0.000 0.000 0.697 950 A CB -0.399 18.601 19.000 -0.000 0.000 0.827 950 A HN -0.512 7.521 8.150 -0.000 0.117 0.457 951 K N -0.106 120.294 120.400 -0.000 0.000 2.103 951 K HA -0.324 3.996 4.320 -0.000 0.000 0.207 951 K C 2.107 178.707 176.600 -0.000 0.000 1.048 951 K CA 3.280 59.567 56.287 -0.000 0.000 0.930 951 K CB -0.209 32.291 32.500 -0.000 0.000 0.716 951 K HN -0.495 7.653 8.250 -0.000 0.103 0.444 952 A N -1.455 121.365 122.820 -0.000 0.000 1.908 952 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 952 A C 1.977 179.561 177.584 -0.000 0.000 1.181 952 A CA 2.894 54.931 52.037 -0.000 0.000 0.627 952 A CB -0.749 18.251 19.000 -0.000 0.000 0.818 952 A HN -0.458 7.676 8.150 -0.000 0.016 0.445 953 L N -1.447 119.776 121.223 -0.000 0.000 2.056 953 L HA -0.309 4.031 4.340 -0.000 0.000 0.207 953 L C 1.405 178.275 176.870 -0.000 0.000 1.078 953 L CA 2.809 57.649 54.840 -0.000 0.000 0.749 953 L CB -0.123 41.936 42.059 -0.000 0.000 0.901 953 L HN -0.704 7.426 8.230 -0.000 0.100 0.433 954 E N -0.837 119.363 120.200 -0.000 0.000 2.150 954 E HA -0.404 3.946 4.350 -0.000 0.000 0.193 954 E C 2.158 178.758 176.600 -0.000 0.000 0.985 954 E CA 2.797 59.197 56.400 -0.000 0.000 0.814 954 E CB 0.011 29.711 29.700 -0.000 0.000 0.752 954 E HN -0.569 7.791 8.360 -0.000 0.000 0.466 955 A N -1.398 121.422 122.820 -0.000 0.000 1.978 955 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 955 A C 1.788 179.372 177.584 -0.000 0.000 1.170 955 A CA 3.079 55.116 52.037 -0.000 0.000 0.636 955 A CB -0.878 18.122 19.000 -0.000 0.000 0.810 955 A HN -0.073 7.974 8.150 -0.000 0.103 0.448 956 E N -1.924 118.276 120.200 -0.000 0.000 2.008 956 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 956 E C 2.668 179.268 176.600 -0.000 0.000 0.986 956 E CA 2.093 58.493 56.400 -0.000 0.000 0.807 956 E CB -0.269 29.431 29.700 -0.000 0.000 0.766 956 E HN -0.737 7.501 8.360 -0.000 0.122 0.450 957 L N -0.592 120.631 121.223 -0.000 0.000 2.353 957 L HA -0.346 3.994 4.340 -0.000 0.000 0.220 957 L C 1.808 178.678 176.870 -0.000 0.000 1.133 957 L CA 2.224 57.064 54.840 -0.000 0.000 0.798 957 L CB -0.644 41.415 42.059 -0.000 0.000 0.922 957 L HN -0.591 7.639 8.230 -0.000 0.000 0.445 958 N N -0.300 118.400 118.700 -0.000 0.000 2.272 958 N HA -0.334 4.406 4.740 -0.000 0.000 0.185 958 N C 1.179 176.689 175.510 -0.000 0.000 1.014 958 N CA 2.550 55.600 53.050 -0.000 0.000 0.870 958 N CB -0.033 38.454 38.487 -0.000 0.000 0.975 958 N HN -0.239 7.994 8.380 -0.000 0.147 0.433 959 D N -0.556 119.844 120.400 -0.000 0.000 2.075 959 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 959 D C 1.588 177.888 176.300 -0.000 0.000 0.985 959 D CA 2.300 56.300 54.000 -0.000 0.000 0.834 959 D CB 0.120 40.920 40.800 -0.000 0.000 0.987 959 D HN -0.388 7.949 8.370 -0.000 0.033 0.452 960 L N -3.916 117.307 121.223 -0.000 0.000 2.187 960 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 960 L C 1.322 178.192 176.870 -0.000 0.000 1.100 960 L CA 1.630 56.470 54.840 -0.000 0.000 0.765 960 L CB -0.441 41.618 42.059 -0.000 0.000 0.904 960 L HN -0.279 7.951 8.230 -0.000 0.000 0.437 961 M N 0.000 119.600 119.600 -0.000 0.000 2.572 961 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 961 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 961 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 961 M HN 0.000 8.256 8.290 -0.000 0.034 0.411