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 1hao_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 0.709 109.514 108.800 0.009 0.000 2.195 2 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.264 2 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.264 2 G C -0.294 174.615 174.900 0.016 0.000 0.765 2 G CA 1.143 46.248 45.100 0.009 0.000 0.974 2 G HN 1.034 nan 8.290 nan 0.000 0.444 3 L N -0.060 121.177 121.223 0.024 0.000 2.446 3 L HA 0.349 4.689 4.340 -0.001 0.000 0.268 3 L C 0.404 177.303 176.870 0.048 0.000 0.975 3 L CA -0.877 53.984 54.840 0.035 0.000 0.848 3 L CB 1.664 43.740 42.059 0.029 0.000 1.225 3 L HN 0.194 nan 8.230 nan 0.000 0.410 4 R N 4.123 124.668 120.500 0.076 0.000 2.347 4 R HA 0.171 4.510 4.340 -0.001 0.000 0.304 4 R C -1.480 174.883 176.300 0.106 0.000 1.072 4 R CA -1.493 54.669 56.100 0.104 0.000 0.980 4 R CB 0.725 31.116 30.300 0.151 0.000 0.986 4 R HN 0.311 nan 8.270 nan 0.000 0.448 5 P HA -0.126 nan 4.420 nan 0.000 0.229 5 P C 0.096 177.418 177.300 0.036 0.000 1.150 5 P CA 1.135 64.264 63.100 0.049 0.000 0.765 5 P CB 0.280 32.003 31.700 0.039 0.000 0.783 6 L N -5.202 116.058 121.223 0.061 0.000 3.360 6 L HA 0.336 4.676 4.340 -0.001 0.000 0.303 6 L C 1.210 177.969 176.870 -0.185 0.000 1.218 6 L CA 0.377 55.194 54.840 -0.039 0.000 1.059 6 L CB -0.015 42.041 42.059 -0.004 0.000 1.468 6 L HN -0.192 nan 8.230 nan 0.000 0.614 7 F N -0.197 119.753 119.950 -0.000 0.000 2.282 7 F HA 0.172 4.699 4.527 -0.000 0.000 0.255 7 F C 2.091 177.891 175.800 -0.000 0.000 0.959 7 F CA 0.180 58.180 58.000 -0.000 0.000 1.170 7 F CB 0.340 39.340 39.000 -0.000 0.000 1.376 7 F HN -0.120 nan 8.300 nan 0.000 0.709 8 E N 0.712 121.034 120.200 0.204 0.000 2.107 8 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 8 E C 1.718 178.349 176.600 0.052 0.000 0.982 8 E CA 0.779 57.241 56.400 0.105 0.000 0.809 8 E CB -0.542 29.206 29.700 0.080 0.000 0.756 8 E HN 0.270 nan 8.360 nan 0.000 0.459 9 K N 1.093 121.523 120.400 0.050 0.000 2.281 9 K HA -0.110 4.209 4.320 -0.001 0.000 0.203 9 K C 1.344 177.941 176.600 -0.004 0.000 1.046 9 K CA 0.947 57.247 56.287 0.022 0.000 0.938 9 K CB 0.054 32.570 32.500 0.026 0.000 0.737 9 K HN 0.286 nan 8.250 nan 0.000 0.458 10 K N -1.143 119.241 120.400 -0.027 0.000 2.676 10 K HA 0.220 4.540 4.320 -0.001 0.000 0.205 10 K C -0.010 176.555 176.600 -0.058 0.000 1.084 10 K CA -0.138 56.118 56.287 -0.052 0.000 1.057 10 K CB 0.721 33.178 32.500 -0.073 0.000 0.791 10 K HN -0.254 nan 8.250 nan 0.000 0.484 11 S N 0.509 116.191 115.700 -0.029 0.000 3.445 11 S HA -0.152 4.318 4.470 -0.001 0.000 0.319 11 S C -0.007 174.577 174.600 -0.027 0.000 1.209 11 S CA 0.555 58.746 58.200 -0.014 0.000 0.934 11 S CB -1.167 62.025 63.200 -0.013 0.000 0.999 11 S HN 0.621 nan 8.310 nan 0.000 0.582 12 L N 0.613 121.793 121.223 -0.073 0.000 2.375 12 L HA 0.572 4.912 4.340 -0.001 0.000 0.268 12 L C 0.648 177.537 176.870 0.032 0.000 1.058 12 L CA -0.496 54.280 54.840 -0.106 0.000 0.803 12 L CB 1.248 43.141 42.059 -0.276 0.000 1.212 12 L HN 0.369 nan 8.230 nan 0.000 0.451 13 E N 2.280 122.560 120.200 0.134 0.000 2.762 13 E HA 0.436 4.786 4.350 -0.001 0.000 0.193 13 E C -0.246 176.725 176.600 0.618 0.000 0.700 13 E CA -0.840 55.780 56.400 0.366 0.000 1.196 13 E CB 0.315 30.127 29.700 0.187 0.000 1.804 13 E HN 0.457 nan 8.360 nan 0.000 0.381 14 I N 0.000 120.570 120.570 0.000 0.000 2.984 14 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 14 I CA 0.000 61.300 61.300 0.001 0.000 1.566 14 I CB 0.000 38.000 38.000 0.001 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494