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 3chw_1_V DATA FIRST_RESID 201 DATA SEQUENCE GGPPPAPPLP AAQ 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 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G C 0.000 174.900 174.900 -0.000 0.000 0.946 201 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 202 G N 0.400 109.200 108.800 -0.000 0.000 2.616 202 G HA2 0.648 4.608 3.960 -0.000 0.000 0.294 202 G HA3 0.648 4.608 3.960 -0.000 0.000 0.294 202 G C -3.107 171.793 174.900 -0.000 0.000 1.489 202 G CA -0.140 44.960 45.100 -0.000 0.000 0.836 202 G HN 0.540 8.830 8.290 -0.000 0.000 0.527 203 P HA 0.618 5.038 4.420 -0.000 0.000 0.283 203 P C -2.242 175.058 177.300 -0.000 0.000 1.271 203 P CA -1.091 62.009 63.100 -0.000 0.000 0.841 203 P CB 1.007 32.707 31.700 -0.000 0.000 1.122 204 P HA 0.256 4.676 4.420 -0.000 0.000 0.273 204 P C -2.339 174.961 177.300 -0.000 0.000 1.250 204 P CA -0.864 62.236 63.100 -0.000 0.000 0.793 204 P CB -0.907 30.793 31.700 -0.000 0.000 1.011 205 P HA 0.255 4.675 4.420 -0.000 0.000 0.275 205 P C -0.680 176.620 177.300 -0.000 0.000 1.228 205 P CA -0.315 62.785 63.100 -0.000 0.000 0.786 205 P CB 0.510 32.210 31.700 -0.000 0.000 0.927 206 A N 4.364 127.184 122.820 -0.000 0.000 2.388 206 A HA 0.525 4.845 4.320 -0.000 0.000 0.257 206 A C -1.605 175.979 177.584 -0.000 0.000 1.095 206 A CA -0.870 51.167 52.037 -0.000 0.000 0.791 206 A CB -1.072 17.928 19.000 -0.000 0.000 1.029 206 A HN 0.496 8.646 8.150 -0.000 0.000 0.489 207 P HA 0.489 4.909 4.420 -0.000 0.000 0.276 207 P C -2.652 174.648 177.300 -0.000 0.000 1.261 207 P CA -1.265 61.835 63.100 -0.000 0.000 0.800 207 P CB -0.665 31.035 31.700 -0.000 0.000 1.066 208 P HA 0.236 4.656 4.420 -0.000 0.000 0.271 208 P C -0.139 177.161 177.300 -0.000 0.000 1.218 208 P CA -0.141 62.959 63.100 -0.000 0.000 0.780 208 P CB 0.304 32.004 31.700 -0.000 0.000 0.901 209 L N 4.065 125.288 121.223 -0.000 0.000 2.464 209 L HA 0.241 4.581 4.340 -0.000 0.000 0.264 209 L C -1.453 175.417 176.870 -0.000 0.000 1.199 209 L CA -1.439 53.401 54.840 -0.000 0.000 0.818 209 L CB -0.254 41.805 42.059 -0.000 0.000 1.102 209 L HN 0.380 8.610 8.230 -0.000 0.000 0.473 210 P HA 0.157 4.577 4.420 -0.000 0.000 0.276 210 P C -0.746 176.554 177.300 -0.000 0.000 1.235 210 P CA -0.459 62.641 63.100 -0.000 0.000 0.772 210 P CB 0.972 32.672 31.700 -0.000 0.000 0.871 211 A N 3.169 125.989 122.820 -0.000 0.000 2.536 211 A HA 0.421 4.741 4.320 -0.000 0.000 0.234 211 A C 0.591 178.175 177.584 -0.000 0.000 1.076 211 A CA 0.332 52.369 52.037 -0.000 0.000 0.769 211 A CB -0.344 18.656 19.000 -0.000 0.000 1.020 211 A HN 0.754 8.904 8.150 -0.000 0.000 0.508 212 A N 0.977 123.797 122.820 -0.000 0.000 2.299 212 A HA 0.682 5.002 4.320 -0.000 0.000 0.332 212 A C -0.099 177.485 177.584 -0.000 0.000 1.131 212 A CA -0.600 51.437 52.037 -0.000 0.000 0.844 212 A CB 0.796 19.797 19.000 -0.000 0.000 1.251 212 A HN 0.879 9.029 8.150 -0.000 0.000 0.486 213 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 213 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 213 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 213 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 213 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000