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 2jf9_1_P DATA FIRST_RESID 1 DATA SEQUENCE SPGSREWFKD MLS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.306 174.600 -0.490 0.000 1.055 1 S CA 0.000 58.096 58.200 -0.173 0.000 1.107 1 S CB 0.000 63.107 63.200 -0.154 0.000 0.593 2 P HA 0.365 nan 4.420 nan 0.000 0.264 2 P C 1.214 177.822 177.300 -1.154 0.000 1.183 2 P CA 1.921 63.944 63.100 -1.796 0.000 0.763 2 P CB 0.015 30.980 31.700 -1.226 0.000 0.807 3 G N 1.607 109.607 108.800 -1.334 0.000 2.217 3 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 3 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 3 G C 0.430 175.248 174.900 -0.137 0.000 0.990 3 G CA 0.257 44.990 45.100 -0.612 0.000 0.627 3 G HN 0.831 nan 8.290 nan 0.000 0.522 4 S N -0.219 115.397 115.700 -0.139 0.000 2.614 4 S HA 0.551 5.021 4.470 0.000 0.000 0.265 4 S C 1.379 176.137 174.600 0.264 0.000 1.303 4 S CA 0.588 58.837 58.200 0.081 0.000 1.000 4 S CB 1.779 65.006 63.200 0.045 0.000 0.935 4 S HN 0.593 nan 8.310 nan 0.000 0.551 5 R N 0.605 121.252 120.500 0.245 0.000 2.096 5 R HA -0.174 4.166 4.340 0.000 0.000 0.240 5 R C 2.322 178.767 176.300 0.242 0.000 1.139 5 R CA 2.066 58.323 56.100 0.261 0.000 0.952 5 R CB -0.511 29.880 30.300 0.151 0.000 0.854 5 R HN 0.938 nan 8.270 nan 0.000 0.436 6 E N -0.844 119.461 120.200 0.175 0.000 2.106 6 E HA -0.227 4.123 4.350 0.000 0.000 0.192 6 E C 1.692 178.381 176.600 0.149 0.000 0.984 6 E CA 1.221 57.701 56.400 0.133 0.000 0.806 6 E CB -0.247 29.512 29.700 0.098 0.000 0.750 6 E HN 0.494 nan 8.360 nan 0.000 0.458 7 W N 0.259 121.537 121.300 -0.035 0.000 2.354 7 W HA -0.222 4.438 4.660 -0.000 0.000 0.315 7 W C 1.742 178.197 176.519 -0.106 0.000 1.206 7 W CA 1.654 58.929 57.345 -0.117 0.000 1.290 7 W CB -0.478 28.841 29.460 -0.235 0.000 1.152 7 W HN 0.065 nan 8.180 nan 0.000 0.489 8 F N 1.081 121.227 119.950 0.327 0.000 2.095 8 F HA -0.233 4.295 4.527 0.000 0.000 0.298 8 F C 2.612 178.393 175.800 -0.032 0.000 1.104 8 F CA 2.343 60.426 58.000 0.138 0.000 1.232 8 F CB -1.337 37.779 39.000 0.193 0.000 0.987 8 F HN -0.149 nan 8.300 nan 0.000 0.475 9 K N 0.278 120.789 120.400 0.186 0.000 2.032 9 K HA -0.217 4.103 4.320 0.000 0.000 0.209 9 K C 1.767 178.358 176.600 -0.015 0.000 1.048 9 K CA 2.053 58.385 56.287 0.075 0.000 0.927 9 K CB -0.304 32.238 32.500 0.070 0.000 0.712 9 K HN 0.121 nan 8.250 nan 0.000 0.441 10 D N 0.345 120.703 120.400 -0.069 0.000 2.123 10 D HA -0.177 4.463 4.640 0.000 0.000 0.196 10 D C 1.927 178.098 176.300 -0.215 0.000 0.992 10 D CA 1.177 55.093 54.000 -0.139 0.000 0.833 10 D CB -0.048 40.646 40.800 -0.176 0.000 0.954 10 D HN 0.260 nan 8.370 nan 0.000 0.455 11 M N -0.220 119.169 119.600 -0.351 0.000 2.319 11 M HA 0.001 4.481 4.480 0.000 0.000 0.265 11 M C 2.035 178.229 176.300 -0.178 0.000 1.068 11 M CA 0.656 55.722 55.300 -0.390 0.000 1.118 11 M CB -0.390 31.771 32.600 -0.732 0.000 1.395 11 M HN 0.045 nan 8.290 nan 0.000 0.435 12 L N -0.408 120.762 121.223 -0.088 0.000 2.567 12 L HA 0.036 4.376 4.340 0.000 0.000 0.225 12 L C 1.021 177.872 176.870 -0.031 0.000 1.119 12 L CA -0.159 54.665 54.840 -0.027 0.000 0.871 12 L CB -0.068 42.005 42.059 0.024 0.000 1.036 12 L HN 0.269 nan 8.230 nan 0.000 0.459 13 S N 0.000 115.673 115.700 -0.045 0.000 0.000 13 S HA 0.000 4.470 4.470 0.000 0.000 0.000 13 S CA 0.000 58.179 58.200 -0.034 0.000 0.000 13 S CB 0.000 63.188 63.200 -0.021 0.000 0.000 13 S HN 0.000 nan 8.310 nan 0.000 0.000