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 1xy4_1_A DATA FIRST_RESID 1 DATA SEQUENCE YcKXFXXTFK 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 4.531 4.550 -0.032 0.000 0.201 1 Y C 0.000 175.864 175.900 -0.060 0.000 1.272 1 Y CA 0.000 58.074 58.100 -0.043 0.000 1.940 1 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 2 c N 1.559 120.263 118.600 0.174 0.000 2.500 2 c HA 0.290 5.039 4.570 0.016 -0.169 0.367 2 c C -0.114 173.977 174.090 0.001 0.000 1.283 2 c CA -0.409 55.946 56.329 0.043 0.000 2.456 2 c CB 0.767 43.280 42.510 0.004 0.000 2.457 2 c HN 0.426 8.765 8.230 0.183 0.000 0.632 9 F N 2.669 122.572 119.950 -0.077 0.000 2.724 9 F HA -0.134 4.370 4.527 -0.039 0.000 0.313 9 F C -1.308 174.580 175.800 0.146 0.000 1.177 9 F CA 0.748 58.694 58.000 -0.090 0.000 1.352 9 F CB 0.748 39.534 39.000 -0.356 0.000 1.074 9 F HN -0.230 8.139 8.300 0.114 0.000 0.629 10 K N 1.909 121.562 120.400 -1.245 0.000 2.378 10 K HA 0.196 4.571 4.320 -0.145 -0.143 0.252 10 K C -1.242 174.737 176.600 -1.035 0.000 0.931 10 K CA -1.120 54.739 56.287 -0.713 0.000 0.794 10 K CB 2.074 34.341 32.500 -0.388 0.000 1.181 10 K HN -0.072 6.793 8.250 -2.308 0.000 0.425 11 S N 1.736 117.340 115.700 -0.160 0.000 2.661 11 S HA 0.210 4.726 4.470 0.076 0.000 0.245 11 S C -0.205 174.399 174.600 0.006 0.000 1.117 11 S CA -0.239 58.005 58.200 0.073 0.000 1.091 11 S CB 0.076 63.515 63.200 0.399 0.000 0.887 11 S HN 0.394 8.680 8.310 -0.040 0.000 0.491 12 c N 0.000 118.566 118.600 -0.056 0.000 2.653 12 c HA 0.000 4.564 4.570 -0.011 0.000 0.325 12 c CA 0.000 56.314 56.329 -0.024 0.000 1.963 12 c CB 0.000 42.487 42.510 -0.038 0.000 2.134 12 c HN 0.000 8.098 8.230 -0.127 0.056 0.568