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 1ddm_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFSNMSFEDF P 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 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1 G HA3 0.000 3.816 3.960 -0.240 0.000 0.244 1 G C 0.000 174.719 174.900 -0.302 0.000 0.946 1 G CA 0.000 44.840 45.100 -0.434 0.000 0.502 2 F N 0.049 120.006 119.950 0.012 0.000 2.706 2 F HA 0.950 5.490 4.527 0.021 0.000 0.328 2 F C -0.684 175.128 175.800 0.021 0.000 1.123 2 F CA -2.979 55.032 58.000 0.019 0.000 0.978 2 F CB 2.075 41.087 39.000 0.020 0.000 1.404 2 F HN 0.331 8.149 8.300 -0.803 0.000 0.497 3 S N -0.194 115.712 115.700 0.344 0.000 2.558 3 S HA 0.181 4.791 4.470 0.232 0.000 0.277 3 S C -1.861 172.836 174.600 0.161 0.000 1.143 3 S CA -0.728 57.600 58.200 0.212 0.000 0.865 3 S CB 1.772 65.053 63.200 0.135 0.000 1.102 3 S HN 0.573 9.072 8.310 0.314 0.000 0.454 4 N N 1.708 120.495 118.700 0.144 0.000 2.416 4 N HA -0.039 4.764 4.740 0.105 0.000 0.246 4 N C -1.342 174.347 175.510 0.299 0.000 1.260 4 N CA 0.144 53.293 53.050 0.165 0.000 0.897 4 N CB 0.738 39.323 38.487 0.163 0.000 1.110 4 N HN 0.319 8.776 8.380 0.130 0.000 0.439 5 M N -1.130 118.614 119.600 0.240 0.000 2.251 5 M HA 0.071 4.891 4.480 0.567 0.000 0.308 5 M C -0.126 176.066 176.300 -0.179 0.000 0.967 5 M CA 0.287 55.712 55.300 0.208 0.000 1.103 5 M CB -0.056 32.602 32.600 0.096 0.000 1.815 5 M HN 0.357 8.728 8.290 0.136 0.000 0.623 6 S N 1.005 116.663 115.700 -0.069 0.000 2.803 6 S HA 0.031 4.344 4.470 -0.261 0.000 0.228 6 S C -0.282 174.237 174.600 -0.135 0.000 0.953 6 S CA -0.153 57.953 58.200 -0.157 0.000 0.983 6 S CB -0.420 62.746 63.200 -0.056 0.000 0.784 6 S HN -0.434 7.903 8.310 0.045 0.000 0.498 7 F N -0.569 119.405 119.950 0.039 0.000 2.539 7 F HA 0.125 4.705 4.527 0.088 0.000 0.340 7 F C -0.052 175.764 175.800 0.026 0.000 1.185 7 F CA -0.213 57.827 58.000 0.067 0.000 1.333 7 F CB 0.321 39.379 39.000 0.097 0.000 1.152 7 F HN -0.665 7.416 8.300 -0.158 0.124 0.602 8 E N -1.295 119.033 120.200 0.213 0.000 2.479 8 E HA -0.150 4.154 4.350 -0.076 0.000 0.193 8 E C -1.195 175.422 176.600 0.028 0.000 1.049 8 E CA -0.183 56.205 56.400 -0.021 0.000 0.870 8 E CB 0.073 29.646 29.700 -0.211 0.000 0.944 8 E HN 0.058 8.617 8.360 0.332 0.000 0.492 9 D N -1.061 119.589 120.400 0.417 0.000 3.620 9 D HA -0.248 4.642 4.640 0.417 0.000 0.237 9 D C -1.163 175.194 176.300 0.094 0.000 1.111 9 D CA 0.424 54.638 54.000 0.357 0.000 1.070 9 D CB -0.427 40.562 40.800 0.314 0.000 0.891 9 D HN -0.314 8.447 8.370 0.777 0.075 0.412 10 F N 1.607 121.609 119.950 0.087 0.000 2.450 10 F HA 0.068 4.626 4.527 0.051 0.000 0.339 10 F C -0.221 175.595 175.800 0.026 0.000 1.146 10 F CA -1.255 56.772 58.000 0.045 0.000 1.267 10 F CB -0.142 38.873 39.000 0.026 0.000 1.178 10 F HN -0.379 8.218 8.300 0.494 0.000 0.585 11 P HA 0.000 4.466 4.420 0.076 0.000 0.000 11 P CA 0.000 63.166 63.100 0.110 0.000 0.000 11 P CB 0.000 31.756 31.700 0.093 0.000 0.000