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 2bfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE KFFEAAAKKF FE 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 4.158 4.320 -0.271 0.000 0.191 1 K C 0.000 176.515 176.600 -0.142 0.000 0.988 1 K CA 0.000 56.117 56.287 -0.284 0.000 0.838 1 K CB 0.000 32.318 32.500 -0.303 0.000 1.064 2 F N 0.663 120.521 119.950 -0.154 0.000 2.569 2 F HA 0.384 4.814 4.527 -0.162 0.000 0.312 2 F C -0.775 175.124 175.800 0.165 0.000 1.109 2 F CA -0.498 57.458 58.000 -0.073 0.000 0.919 2 F CB 1.586 40.590 39.000 0.006 0.000 1.211 2 F HN -0.054 8.294 8.300 0.080 0.000 0.446 3 F N 2.014 122.060 119.950 0.161 0.000 2.569 3 F HA 0.297 4.876 4.527 0.087 0.000 0.312 3 F C -1.193 174.630 175.800 0.039 0.000 1.109 3 F CA -0.979 57.072 58.000 0.084 0.000 0.919 3 F CB 1.894 40.931 39.000 0.061 0.000 1.211 3 F HN 0.136 8.585 8.300 0.249 0.000 0.446 4 E N 4.330 124.645 120.200 0.191 0.000 2.275 4 E HA 0.209 4.613 4.350 0.091 0.000 0.270 4 E C -1.678 174.952 176.600 0.051 0.000 0.882 4 E CA -0.208 56.247 56.400 0.092 0.000 0.758 4 E CB 1.998 31.736 29.700 0.063 0.000 1.195 4 E HN 0.220 8.685 8.360 0.175 0.000 0.419 5 A N 3.897 126.739 122.820 0.036 0.000 2.398 5 A HA 0.342 4.667 4.320 0.008 0.000 0.301 5 A C -1.439 176.154 177.584 0.015 0.000 1.041 5 A CA -0.055 51.991 52.037 0.016 0.000 0.711 5 A CB 1.287 20.291 19.000 0.006 0.000 1.240 5 A HN 0.206 8.381 8.150 0.042 0.000 0.420 6 A N 1.754 124.581 122.820 0.011 0.000 2.422 6 A HA 0.322 4.652 4.320 0.017 0.000 0.302 6 A C -1.375 176.217 177.584 0.014 0.000 1.041 6 A CA 0.004 52.049 52.037 0.014 0.000 0.708 6 A CB 1.278 20.285 19.000 0.011 0.000 1.257 6 A HN 0.119 8.273 8.150 0.007 0.000 0.414 7 A N 1.585 124.419 122.820 0.022 0.000 2.422 7 A HA 0.297 4.631 4.320 0.024 0.000 0.302 7 A C -1.059 176.555 177.584 0.050 0.000 1.041 7 A CA 0.058 52.112 52.037 0.029 0.000 0.708 7 A CB 0.987 20.002 19.000 0.024 0.000 1.257 7 A HN 0.044 8.209 8.150 0.025 0.000 0.414 8 K N 2.002 122.439 120.400 0.062 0.000 2.468 8 K HA 0.209 4.618 4.320 0.147 0.000 0.252 8 K C -1.214 175.485 176.600 0.165 0.000 0.932 8 K CA -0.071 56.287 56.287 0.119 0.000 0.794 8 K CB 1.420 33.978 32.500 0.097 0.000 1.241 8 K HN 0.152 8.429 8.250 0.045 0.000 0.428 9 K N 1.719 122.286 120.400 0.278 0.000 2.482 9 K HA 0.221 4.736 4.320 0.324 0.000 0.251 9 K C -1.130 175.799 176.600 0.549 0.000 0.936 9 K CA -0.243 56.246 56.287 0.337 0.000 0.791 9 K CB 1.560 34.179 32.500 0.198 0.000 1.213 9 K HN 0.193 8.616 8.250 0.289 0.000 0.428 10 F N 0.875 120.988 119.950 0.272 0.000 2.569 10 F HA 0.222 4.877 4.527 0.214 0.000 0.312 10 F C -0.526 175.503 175.800 0.381 0.000 1.109 10 F CA -0.245 57.908 58.000 0.254 0.000 0.919 10 F CB 2.459 41.528 39.000 0.115 0.000 1.211 10 F HN 0.108 8.768 8.300 0.600 0.000 0.446 11 F N 2.457 122.459 119.950 0.087 0.000 2.561 11 F HA 0.309 4.881 4.527 0.076 0.000 0.313 11 F C -0.264 175.549 175.800 0.022 0.000 1.126 11 F CA -0.744 57.288 58.000 0.054 0.000 0.918 11 F CB 1.992 41.008 39.000 0.028 0.000 1.199 11 F HN 0.130 8.630 8.300 0.333 0.000 0.444 12 E N 0.000 120.228 120.200 0.046 0.000 2.725 12 E HA 0.000 4.376 4.350 0.044 0.000 0.291 12 E CA 0.000 56.420 56.400 0.034 0.000 0.976 12 E CB 0.000 29.703 29.700 0.005 0.000 0.812 12 E HN 0.000 8.327 8.360 -0.056 0.000 0.440