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 1xy8_1_A DATA FIRST_RESID 1 DATA SEQUENCE YcKFEXXTFX Sc 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 Y HA 0.000 4.518 4.550 -0.053 0.000 0.201 1 Y C 0.000 175.860 175.900 -0.066 0.000 1.272 1 Y CA 0.000 58.067 58.100 -0.054 0.000 1.940 1 Y CB 0.000 38.424 38.460 -0.060 0.000 1.050 2 c N 0.423 119.074 118.600 0.086 0.000 6.017 2 c HA 0.119 4.682 4.570 -0.013 0.000 0.243 2 c C -0.223 173.822 174.090 -0.076 0.000 1.723 2 c CA -0.613 55.700 56.329 -0.025 0.000 1.633 2 c CB -0.004 42.456 42.510 -0.083 0.000 1.875 2 c HN 0.133 8.427 8.230 0.107 0.000 0.525 3 K N -1.472 118.804 120.400 -0.208 0.000 7.076 3 K HA -0.260 3.774 4.320 -0.477 0.000 0.574 3 K C 0.253 176.680 176.600 -0.287 0.000 2.583 3 K CA 0.240 56.346 56.287 -0.301 0.000 2.032 3 K CB 0.178 32.585 32.500 -0.156 0.000 2.232 3 K HN -0.106 7.994 8.250 -0.250 0.000 0.189 4 F N -0.209 119.552 119.950 -0.316 0.000 2.012 4 F HA -0.160 4.083 4.527 -0.473 0.000 0.289 4 F C 0.394 176.086 175.800 -0.181 0.000 1.185 4 F CA 1.650 59.367 58.000 -0.472 0.000 1.149 4 F CB 0.356 38.747 39.000 -1.015 0.000 0.994 4 F HN 0.370 8.364 8.300 -0.509 0.000 0.481 12 c N 0.000 118.604 118.600 0.007 0.000 2.653 12 c HA 0.000 4.575 4.570 0.008 0.000 0.325 12 c CA 0.000 56.333 56.329 0.007 0.000 1.963 12 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 12 c HN 0.000 8.230 8.230 0.000 0.000 0.568