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 1xy6_1_A DATA FIRST_RESID 1 DATA SEQUENCE YcKFEXXTFK 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 4.569 4.550 0.031 0.000 0.201 1 Y C 0.000 175.936 175.900 0.060 0.000 1.272 1 Y CA 0.000 58.127 58.100 0.044 0.000 1.940 1 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 2 c N -2.895 115.825 118.600 0.200 0.000 5.867 2 c HA -0.403 4.429 4.570 0.131 -0.183 0.327 2 c C -0.372 173.773 174.090 0.090 0.000 2.426 2 c CA 1.083 57.489 56.329 0.128 0.000 2.191 2 c CB -0.634 41.954 42.510 0.129 0.000 3.236 2 c HN 0.250 8.623 8.230 0.238 0.000 0.273 3 K N 3.765 124.203 120.400 0.064 0.000 2.379 3 K HA -0.117 4.315 4.320 0.187 0.000 0.284 3 K C -0.289 176.431 176.600 0.200 0.000 1.044 3 K CA 0.493 56.859 56.287 0.132 0.000 0.974 3 K CB -0.117 32.439 32.500 0.093 0.000 0.962 3 K HN -0.067 8.187 8.250 0.007 0.000 0.474 4 F N 2.323 122.292 119.950 0.033 0.000 2.351 4 F HA -0.282 4.237 4.527 -0.014 0.000 0.299 4 F C -0.848 174.942 175.800 -0.017 0.000 1.069 4 F CA 0.460 58.460 58.000 -0.000 0.000 1.077 4 F CB -0.660 38.341 39.000 0.002 0.000 1.431 4 F HN 0.259 8.811 8.300 0.289 -0.079 0.798 9 F N 0.622 120.629 119.950 0.095 0.000 2.292 9 F HA -0.151 4.489 4.527 0.079 -0.065 0.369 9 F C -0.882 174.936 175.800 0.031 0.000 1.045 9 F CA -0.367 57.673 58.000 0.067 0.000 0.937 9 F CB -1.797 37.240 39.000 0.062 0.000 0.852 9 F HN 0.118 8.520 8.300 0.169 0.000 0.521 10 K N 3.587 124.022 120.400 0.058 0.000 2.551 10 K HA 0.178 4.541 4.320 0.072 0.000 0.269 10 K C -1.560 175.065 176.600 0.042 0.000 0.949 10 K CA -1.159 55.140 56.287 0.021 0.000 0.849 10 K CB 3.185 35.637 32.500 -0.079 0.000 1.411 10 K HN -0.301 7.987 8.250 0.064 0.000 0.432 11 S N 0.463 116.189 115.700 0.043 0.000 3.282 11 S HA -0.344 4.149 4.470 0.039 0.000 0.856 11 S C -0.198 174.443 174.600 0.069 0.000 1.110 11 S CA 0.550 58.778 58.200 0.046 0.000 1.106 11 S CB 0.278 63.500 63.200 0.035 0.000 0.770 11 S HN 0.457 8.791 8.310 0.040 0.000 0.262 12 c N 0.000 118.638 118.600 0.064 0.000 2.653 12 c HA 0.000 4.606 4.570 0.060 0.000 0.325 12 c CA 0.000 56.372 56.329 0.072 0.000 1.963 12 c CB 0.000 42.569 42.510 0.099 0.000 2.134 12 c HN 0.000 8.261 8.230 0.051 0.000 0.568