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_P 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 0.000 176.616 176.600 0.027 0.000 0.988 501 K CA 0.000 56.298 56.287 0.018 0.000 0.838 501 K CB 0.000 32.512 32.500 0.020 0.000 1.064 502 S N 0.852 116.570 115.700 0.030 0.000 2.593 502 S HA 0.093 4.563 4.470 -0.000 0.000 0.269 502 S C 0.076 174.716 174.600 0.066 0.000 1.334 502 S CA -0.164 58.063 58.200 0.044 0.000 1.015 502 S CB 0.786 64.010 63.200 0.040 0.000 0.912 502 S HN 0.576 nan 8.310 nan 0.000 0.541 509 L N -0.375 120.725 121.223 -0.206 0.000 2.042 509 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 509 L C 1.202 177.761 176.870 -0.519 0.000 1.076 509 L CA 2.398 56.987 54.840 -0.419 0.000 0.749 509 L CB -0.425 41.370 42.059 -0.441 0.000 0.893 509 L HN 0.443 nan 8.230 nan 0.000 0.432 510 W N -2.818 118.457 121.300 -0.041 0.000 2.993 510 W HA 0.184 4.844 4.660 0.000 0.000 0.290 510 W C 2.115 178.605 176.519 -0.050 0.000 1.203 510 W CA 0.502 57.828 57.345 -0.031 0.000 1.582 510 W CB 0.185 29.636 29.460 -0.014 0.000 1.033 510 W HN -0.044 nan 8.180 nan 0.000 0.594 511 S N -1.053 114.694 115.700 0.078 0.000 2.593 511 S HA 0.036 4.506 4.470 -0.000 0.000 0.235 511 S C 0.925 175.471 174.600 -0.090 0.000 1.059 511 S CA -0.055 58.145 58.200 0.001 0.000 0.953 511 S CB -0.211 62.980 63.200 -0.014 0.000 0.897 511 S HN 0.042 nan 8.310 nan 0.000 0.507 512 S N 2.419 118.023 115.700 -0.159 0.000 2.572 512 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 512 S C -0.194 174.351 174.600 -0.092 0.000 1.341 512 S CA -0.152 57.916 58.200 -0.219 0.000 1.043 512 S CB 0.652 63.700 63.200 -0.254 0.000 0.887 512 S HN 0.060 nan 8.310 nan 0.000 0.516 513 K N 0.000 120.354 120.400 -0.076 0.000 0.000 513 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 513 K CA 0.000 56.269 56.287 -0.031 0.000 0.000 513 K CB 0.000 32.479 32.500 -0.035 0.000 0.000 513 K HN 0.000 nan 8.250 nan 0.000 0.000