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 1ths_1_I DATA FIRST_RESID 56 DATA SEQUENCE YEPIPEEAXE 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 56 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 56 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 56 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 56 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 57 E N 4.917 125.191 120.200 0.124 0.000 2.413 57 E HA 0.172 4.526 4.350 0.005 0.000 0.263 57 E C -2.057 174.602 176.600 0.097 0.000 1.015 57 E CA -1.487 54.962 56.400 0.082 0.000 0.916 57 E CB 0.413 30.145 29.700 0.052 0.000 0.947 57 E HN 0.208 nan 8.360 nan 0.000 0.440 58 P HA 0.077 nan 4.420 nan 0.000 0.272 58 P C -0.549 176.773 177.300 0.037 0.000 1.230 58 P CA 0.124 63.251 63.100 0.045 0.000 0.788 58 P CB 0.518 32.236 31.700 0.030 0.000 0.949 59 I N 2.634 123.218 120.570 0.024 0.000 2.315 59 I HA 0.191 4.364 4.170 0.005 0.000 0.291 59 I C -1.730 174.393 176.117 0.011 0.000 1.006 59 I CA -2.169 59.141 61.300 0.017 0.000 1.265 59 I CB 0.620 38.625 38.000 0.008 0.000 1.387 59 I HN 0.212 nan 8.210 nan 0.000 0.475 60 P HA -0.066 nan 4.420 nan 0.000 0.260 60 P C 0.681 177.984 177.300 0.005 0.000 1.172 60 P CA 0.158 63.263 63.100 0.008 0.000 0.760 60 P CB 0.524 32.229 31.700 0.008 0.000 0.773 61 E N 2.178 122.381 120.200 0.004 0.000 2.339 61 E HA -0.245 4.108 4.350 0.005 0.000 0.201 61 E C 0.341 176.942 176.600 0.002 0.000 1.015 61 E CA 0.877 57.279 56.400 0.002 0.000 0.841 61 E CB 0.232 29.934 29.700 0.002 0.000 0.754 61 E HN 0.550 nan 8.360 nan 0.000 0.508 62 E N -0.116 120.086 120.200 0.003 0.000 2.360 62 E HA 0.402 4.755 4.350 0.005 0.000 0.253 62 E C -1.062 175.540 176.600 0.003 0.000 1.189 62 E CA -0.312 56.089 56.400 0.003 0.000 1.252 62 E CB 0.585 30.287 29.700 0.003 0.000 1.408 62 E HN 0.298 nan 8.360 nan 0.000 0.464 65 E N 0.000 120.200 120.200 -0.001 0.000 2.725 65 E HA 0.000 4.353 4.350 0.005 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440