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 1ywh_1_F DATA FIRST_RESID 501 DATA SEQUENCE KSDXFXXYLW SSK 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 501 K HA 0.000 nan 4.320 nan 0.000 0.191 501 K C 0.000 176.618 176.600 0.030 0.000 0.988 501 K CA 0.000 56.300 56.287 0.021 0.000 0.838 501 K CB 0.000 32.510 32.500 0.016 0.000 1.064 502 S N 2.592 118.312 115.700 0.033 0.000 2.481 502 S HA 0.148 4.616 4.470 -0.003 0.000 0.276 502 S C -0.134 174.507 174.600 0.068 0.000 1.247 502 S CA -0.294 57.934 58.200 0.046 0.000 1.053 502 S CB 0.707 63.931 63.200 0.039 0.000 0.925 502 S HN 0.360 nan 8.310 nan 0.000 0.491 509 L N -0.503 120.602 121.223 -0.196 0.000 2.083 509 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 509 L C 0.959 177.475 176.870 -0.590 0.000 1.083 509 L CA 2.315 56.910 54.840 -0.409 0.000 0.752 509 L CB -0.387 41.442 42.059 -0.384 0.000 0.899 509 L HN 0.461 nan 8.230 nan 0.000 0.433 510 W N -3.310 117.976 121.300 -0.024 0.000 2.870 510 W HA 0.237 4.896 4.660 -0.001 0.000 0.358 510 W C 1.911 178.403 176.519 -0.046 0.000 1.043 510 W CA 0.262 57.594 57.345 -0.022 0.000 1.692 510 W CB 0.367 29.825 29.460 -0.004 0.000 1.100 510 W HN -0.113 nan 8.180 nan 0.000 0.557 511 S N -1.107 114.627 115.700 0.057 0.000 2.784 511 S HA -0.011 4.457 4.470 -0.003 0.000 0.266 511 S C 0.811 175.352 174.600 -0.099 0.000 1.079 511 S CA -0.106 58.087 58.200 -0.011 0.000 0.989 511 S CB -0.170 63.011 63.200 -0.033 0.000 0.926 511 S HN -0.001 nan 8.310 nan 0.000 0.497 512 S N 3.459 119.053 115.700 -0.177 0.000 2.466 512 S HA 0.313 4.781 4.470 -0.003 0.000 0.286 512 S C -0.013 174.532 174.600 -0.092 0.000 1.221 512 S CA -0.264 57.802 58.200 -0.223 0.000 1.091 512 S CB 0.199 63.189 63.200 -0.350 0.000 0.956 512 S HN 0.077 nan 8.310 nan 0.000 0.501 513 K N 0.000 120.355 120.400 -0.075 0.000 0.000 513 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 513 K CA 0.000 56.265 56.287 -0.037 0.000 0.000 513 K CB 0.000 32.481 32.500 -0.032 0.000 0.000 513 K HN 0.000 nan 8.250 nan 0.000 0.000