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 2pav_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 0.200 109.000 108.800 -0.000 0.000 2.459 202 G HA2 0.452 4.412 3.960 -0.000 0.000 0.685 202 G HA3 0.452 4.412 3.960 -0.000 0.000 0.685 202 G C -2.659 172.241 174.900 -0.000 0.000 1.303 202 G CA -0.143 44.957 45.100 -0.000 0.000 0.907 202 G HN 0.750 9.040 8.290 -0.000 0.000 0.632 203 P HA 0.530 4.950 4.420 -0.000 0.000 0.277 203 P C -1.972 175.328 177.300 -0.000 0.000 1.240 203 P CA -0.916 62.184 63.100 -0.000 0.000 0.798 203 P CB 0.197 31.897 31.700 -0.000 0.000 0.979 204 P HA 0.285 4.705 4.420 -0.000 0.000 0.273 204 P C -2.414 174.886 177.300 -0.000 0.000 1.250 204 P CA -1.007 62.093 63.100 -0.000 0.000 0.793 204 P CB -1.132 30.568 31.700 -0.000 0.000 1.011 205 P HA 0.181 4.601 4.420 -0.000 0.000 0.268 205 P C -0.641 176.659 177.300 -0.000 0.000 1.208 205 P CA 0.103 63.203 63.100 -0.000 0.000 0.777 205 P CB 0.088 31.788 31.700 -0.000 0.000 0.875 206 A N 3.199 126.019 122.820 -0.000 0.000 2.309 206 A HA 0.586 4.906 4.320 -0.000 0.000 0.298 206 A C -1.811 175.773 177.584 -0.000 0.000 1.165 206 A CA -1.063 50.974 52.037 -0.000 0.000 0.821 206 A CB -0.625 18.375 19.000 -0.000 0.000 1.102 206 A HN 0.486 8.636 8.150 -0.000 0.000 0.500 207 P HA 0.442 4.862 4.420 -0.000 0.000 0.274 207 P C -2.664 174.636 177.300 -0.000 0.000 1.246 207 P CA -1.061 62.039 63.100 -0.000 0.000 0.795 207 P CB -0.589 31.111 31.700 -0.000 0.000 1.006 208 P HA 0.136 4.556 4.420 -0.000 0.000 0.266 208 P C 0.082 177.382 177.300 -0.000 0.000 1.195 208 P CA 0.061 63.161 63.100 -0.000 0.000 0.768 208 P CB 0.275 31.975 31.700 -0.000 0.000 0.838 209 L N 4.048 125.271 121.223 -0.000 0.000 2.476 209 L HA 0.199 4.539 4.340 -0.000 0.000 0.264 209 L C -1.401 175.469 176.870 -0.000 0.000 1.224 209 L CA -1.611 53.229 54.840 -0.000 0.000 0.821 209 L CB -0.597 41.462 42.059 -0.000 0.000 1.101 209 L HN 0.373 8.603 8.230 -0.000 0.000 0.488 210 P HA 0.060 4.480 4.420 -0.000 0.000 0.269 210 P C -0.864 176.436 177.300 -0.000 0.000 1.217 210 P CA -0.398 62.702 63.100 -0.000 0.000 0.783 210 P CB 0.361 32.061 31.700 -0.000 0.000 0.898 211 A N 1.676 124.496 122.820 -0.000 0.000 2.546 211 A HA 0.399 4.719 4.320 -0.000 0.000 0.243 211 A C 0.599 178.183 177.584 -0.000 0.000 1.063 211 A CA 0.125 52.162 52.037 -0.000 0.000 0.757 211 A CB -0.656 18.344 19.000 -0.000 0.000 0.991 211 A HN 0.630 8.780 8.150 -0.000 0.000 0.503 212 A N 3.495 126.315 122.820 -0.000 0.000 2.454 212 A HA 0.448 4.768 4.320 -0.000 0.000 0.260 212 A C 0.540 178.124 177.584 -0.000 0.000 1.106 212 A CA -0.144 51.893 52.037 -0.000 0.000 0.780 212 A CB -0.014 18.986 19.000 -0.000 0.000 1.044 212 A HN 0.924 9.074 8.150 -0.000 0.000 0.498 213 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