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 1im7_1_A DATA FIRST_RESID 2 DATA SEQUENCE IWGcSGKLIc TTA 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 2 I HA 0.000 4.331 4.170 0.269 0.000 0.288 2 I C 0.000 176.188 176.117 0.118 0.000 1.063 2 I CA 0.000 61.392 61.300 0.153 0.000 1.566 2 I CB 0.000 38.041 38.000 0.069 0.000 1.214 3 W N 7.906 129.206 121.300 -0.000 0.000 2.688 3 W HA 0.013 4.673 4.660 -0.000 0.000 0.402 3 W C -0.854 175.665 176.519 -0.000 0.000 1.188 3 W CA -0.234 57.111 57.345 -0.000 0.000 1.561 3 W CB 0.089 29.549 29.460 -0.000 0.000 1.653 3 W HN 0.249 8.892 8.180 0.772 0.000 0.442 4 G N 3.018 111.860 108.800 0.069 0.000 2.564 4 G HA2 0.115 4.123 3.960 0.080 0.000 0.282 4 G HA3 0.115 4.102 3.960 0.045 0.000 0.282 4 G C -1.951 172.949 174.900 0.001 0.000 1.469 4 G CA 0.161 45.291 45.100 0.050 0.000 1.185 4 G HN -0.077 8.187 8.290 -0.043 0.000 0.585 5 c N 4.395 123.002 118.600 0.011 0.000 2.158 5 c HA 0.069 4.621 4.570 -0.030 0.000 0.350 5 c C 0.015 174.106 174.090 0.001 0.000 1.064 5 c CA -1.227 55.098 56.329 -0.007 0.000 1.507 5 c CB -2.084 40.425 42.510 -0.002 0.000 1.934 5 c HN 0.312 8.565 8.230 0.038 0.000 0.479 6 S N 4.872 120.569 115.700 -0.005 0.000 2.406 6 S HA 0.086 4.557 4.470 0.002 0.000 0.224 6 S C -0.131 174.465 174.600 -0.007 0.000 1.426 6 S CA -0.193 58.006 58.200 -0.002 0.000 1.179 6 S CB -0.100 63.101 63.200 0.002 0.000 1.042 6 S HN 0.284 8.586 8.310 -0.013 0.000 0.479 7 G N 4.122 112.918 108.800 -0.007 0.000 2.417 7 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.291 7 G HA3 -0.338 3.618 3.960 -0.008 0.000 0.291 7 G C -1.531 173.360 174.900 -0.015 0.000 1.094 7 G CA 0.229 45.323 45.100 -0.009 0.000 1.146 7 G HN 0.211 8.498 8.290 -0.005 0.000 0.519 8 K N 0.131 120.520 120.400 -0.018 0.000 2.695 8 K HA 0.136 4.441 4.320 -0.025 0.000 0.255 8 K C -0.672 175.912 176.600 -0.026 0.000 1.016 8 K CA -0.767 55.504 56.287 -0.026 0.000 0.928 8 K CB 1.724 34.201 32.500 -0.037 0.000 1.235 8 K HN -0.364 7.877 8.250 -0.015 0.000 0.467 9 L N 2.299 123.508 121.223 -0.023 0.000 2.042 9 L HA -0.202 4.128 4.340 -0.017 0.000 0.210 9 L C 1.042 177.894 176.870 -0.029 0.000 1.076 9 L CA 1.645 56.472 54.840 -0.021 0.000 0.749 9 L CB 0.604 42.652 42.059 -0.018 0.000 0.893 9 L HN 0.432 8.649 8.230 -0.021 0.000 0.432 10 I N -0.330 120.217 120.570 -0.037 0.000 2.417 10 I HA 0.058 4.202 4.170 -0.044 0.000 0.283 10 I C -1.809 174.265 176.117 -0.071 0.000 1.121 10 I CA -0.410 60.861 61.300 -0.048 0.000 1.211 10 I CB -2.115 35.858 38.000 -0.045 0.000 1.492 10 I HN -0.279 7.901 8.210 -0.036 0.008 0.522 11 c N 6.662 125.217 118.600 -0.076 0.000 2.814 11 c HA 0.295 4.778 4.570 -0.144 0.000 0.242 11 c C -0.903 173.108 174.090 -0.131 0.000 1.704 11 c CA -1.627 54.634 56.329 -0.114 0.000 1.608 11 c CB -0.532 41.925 42.510 -0.089 0.000 2.939 11 c HN -0.102 8.093 8.230 -0.058 0.000 0.512 12 T N 4.507 118.988 114.554 -0.121 0.000 2.864 12 T HA 0.206 4.488 4.350 -0.114 0.000 0.310 12 T C -0.745 173.871 174.700 -0.140 0.000 1.040 12 T CA -0.161 61.876 62.100 -0.106 0.000 0.977 12 T CB 1.012 69.855 68.868 -0.043 0.000 0.976 12 T HN -0.337 7.840 8.240 -0.105 0.000 0.459 13 T N 6.821 121.237 114.554 -0.230 0.000 3.064 13 T HA 0.180 4.449 4.350 -0.135 0.000 0.367 13 T C -1.093 173.575 174.700 -0.054 0.000 1.202 13 T CA 0.128 62.087 62.100 -0.235 0.000 1.133 13 T CB 0.405 68.998 68.868 -0.459 0.000 1.074 13 T HN 0.243 8.300 8.240 -0.306 0.000 0.519 14 A N 0.000 122.853 122.820 0.055 0.000 0.000 14 A HA 0.000 4.499 4.320 0.298 0.000 0.000 14 A CA 0.000 52.131 52.037 0.157 0.000 0.000 14 A CB 0.000 19.078 19.000 0.130 0.000 0.000 14 A HN 0.000 8.160 8.150 0.017 0.000 0.000