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 3c3f_1_D DATA FIRST_RESID 1 DATA SEQUENCE RMXQIEXKLE XILSXLYHXE NEXARIXKLL XE 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 R HA 0.000 4.341 4.340 0.002 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 5 I N 1.787 122.360 120.570 0.004 0.000 2.202 5 I HA -0.418 3.755 4.170 0.004 0.000 0.242 5 I C -0.045 176.075 176.117 0.006 0.000 1.091 5 I CA 3.342 64.645 61.300 0.004 0.000 1.368 5 I CB 0.658 38.660 38.000 0.003 0.000 1.058 5 I HN -0.061 8.152 8.210 0.004 0.000 0.410 9 L N 0.492 121.721 121.223 0.010 0.000 2.156 9 L HA -0.163 4.181 4.340 0.007 0.000 0.208 9 L C 0.122 177.003 176.870 0.018 0.000 1.095 9 L CA 1.885 56.731 54.840 0.010 0.000 0.770 9 L CB 0.323 42.387 42.059 0.007 0.000 0.914 9 L HN -0.080 8.156 8.230 0.010 0.000 0.439 13 L N 1.155 122.385 121.223 0.011 0.000 2.046 13 L HA -0.184 4.104 4.340 -0.086 0.000 0.208 13 L C -0.026 176.885 176.870 0.069 0.000 1.077 13 L CA 2.120 56.953 54.840 -0.012 0.000 0.747 13 L CB 0.515 42.590 42.059 0.027 0.000 0.896 13 L HN -0.176 8.066 8.230 0.020 0.000 0.432 17 Y N -0.953 119.377 120.300 0.049 0.000 2.293 17 Y HA -0.250 4.318 4.550 0.030 0.000 0.291 17 Y C 0.618 176.564 175.900 0.077 0.000 1.137 17 Y CA 2.520 60.650 58.100 0.049 0.000 1.202 17 Y CB 0.204 38.691 38.460 0.046 0.000 0.990 17 Y HN -0.344 7.956 8.280 0.035 0.000 0.537 21 N N 1.266 119.975 118.700 0.015 0.000 2.188 21 N HA -0.124 4.629 4.740 0.022 0.000 0.184 21 N C 0.475 175.953 175.510 -0.054 0.000 1.018 21 N CA 1.665 54.715 53.050 -0.000 0.000 0.858 21 N CB 0.372 38.881 38.487 0.038 0.000 0.989 21 N HN -0.176 8.221 8.380 0.028 0.000 0.426 25 R N -0.045 120.448 120.500 -0.013 0.000 2.073 25 R HA -0.091 4.245 4.340 -0.006 0.000 0.229 25 R C 1.040 177.333 176.300 -0.012 0.000 1.120 25 R CA 2.083 58.176 56.100 -0.012 0.000 0.967 25 R CB 0.695 30.985 30.300 -0.018 0.000 0.862 25 R HN -0.325 7.934 8.270 -0.019 0.000 0.436 29 L N 1.019 122.240 121.223 -0.003 0.000 2.179 29 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 29 L C 0.929 177.797 176.870 -0.003 0.000 1.096 29 L CA 1.503 56.342 54.840 -0.003 0.000 0.779 29 L CB 0.692 42.749 42.059 -0.004 0.000 0.922 29 L HN -0.300 7.928 8.230 -0.004 0.000 0.443 32 E N 0.000 120.200 120.200 -0.001 0.000 0.000 32 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 32 E CA 0.000 nan 56.400 nan 0.000 0.000 32 E CB 0.000 nan 29.700 nan 0.000 0.000 32 E HN 0.000 8.360 8.360 -0.000 0.000 0.000