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 1t4f_1_P DATA FIRST_RESID 18 DATA SEQUENCE RFMDYWEGL 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.129 176.300 -0.285 0.000 0.893 18 R CA 0.000 56.006 56.100 -0.157 0.000 0.921 18 R CB 0.000 30.176 30.300 -0.206 0.000 0.687 19 F N 2.154 122.048 119.950 -0.092 0.000 2.120 19 F HA -0.225 4.306 4.527 0.006 0.000 0.300 19 F C 2.015 177.826 175.800 0.017 0.000 1.095 19 F CA 1.747 59.775 58.000 0.048 0.000 1.249 19 F CB 0.093 39.123 39.000 0.050 0.000 0.995 19 F HN -0.076 nan 8.300 nan 0.000 0.480 20 M N 0.439 120.021 119.600 -0.029 0.000 2.202 20 M HA -0.218 4.267 4.480 0.008 0.000 0.262 20 M C 1.805 178.012 176.300 -0.154 0.000 1.063 20 M CA 1.480 56.745 55.300 -0.058 0.000 1.097 20 M CB -1.336 31.289 32.600 0.041 0.000 1.382 20 M HN 0.228 nan 8.290 nan 0.000 0.413 21 D N -0.837 119.376 120.400 -0.311 0.000 2.144 21 D HA -0.168 4.476 4.640 0.008 0.000 0.199 21 D C 1.970 178.111 176.300 -0.265 0.000 0.984 21 D CA 1.431 55.230 54.000 -0.334 0.000 0.834 21 D CB -0.271 40.236 40.800 -0.489 0.000 0.955 21 D HN 0.493 nan 8.370 nan 0.000 0.465 22 Y N -0.782 119.458 120.300 -0.100 0.000 2.314 22 Y HA -0.060 4.494 4.550 0.007 0.000 0.294 22 Y C 2.579 178.378 175.900 -0.169 0.000 1.119 22 Y CA -0.140 57.886 58.100 -0.123 0.000 1.179 22 Y CB -0.193 38.199 38.460 -0.112 0.000 1.025 22 Y HN 0.047 nan 8.280 nan 0.000 0.541 23 W N 2.241 123.322 121.300 -0.365 0.000 2.425 23 W HA -0.155 4.507 4.660 0.003 0.000 0.277 23 W C 1.054 177.473 176.519 -0.166 0.000 1.231 23 W CA 1.666 58.793 57.345 -0.364 0.000 1.248 23 W CB 0.018 29.108 29.460 -0.616 0.000 1.117 23 W HN 0.274 nan 8.180 nan 0.000 0.568 24 E N -0.573 119.605 120.200 -0.037 0.000 2.333 24 E HA -0.140 4.215 4.350 0.008 0.000 0.198 24 E C 2.317 178.846 176.600 -0.119 0.000 1.007 24 E CA 0.985 57.354 56.400 -0.052 0.000 0.845 24 E CB -0.526 29.160 29.700 -0.023 0.000 0.766 24 E HN 0.284 nan 8.360 nan 0.000 0.507 25 G N 0.651 109.364 108.800 -0.144 0.000 2.484 25 G HA2 -0.064 3.900 3.960 0.008 0.000 0.218 25 G HA3 -0.064 3.900 3.960 0.008 0.000 0.218 25 G C 0.819 175.601 174.900 -0.196 0.000 1.130 25 G CA -0.006 45.014 45.100 -0.135 0.000 0.784 25 G HN 0.021 nan 8.290 nan 0.000 0.543 26 L N 0.000 121.021 121.223 -0.337 0.000 2.949 26 L HA 0.000 4.345 4.340 0.008 0.000 0.249 26 L CA 0.000 54.626 54.840 -0.357 0.000 0.813 26 L CB 0.000 41.677 42.059 -0.636 0.000 0.961 26 L HN 0.000 nan 8.230 nan 0.000 0.502