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 2gpv_1_H DATA FIRST_RESID 1319 DATA SEQUENCE GLEAIIRKAL MG 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 1319 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1319 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1319 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1319 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1320 L N 2.255 123.478 121.223 -0.000 0.000 1.989 1320 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 1320 L C 2.457 179.327 176.870 -0.000 0.000 1.071 1320 L CA 2.692 57.532 54.840 -0.000 0.000 0.749 1320 L CB -0.335 41.724 42.059 -0.000 0.000 0.890 1320 L HN 0.585 8.815 8.230 -0.000 0.000 0.431 1321 E N 0.240 120.440 120.200 -0.000 0.000 2.058 1321 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 1321 E C 2.227 178.827 176.600 -0.000 0.000 0.997 1321 E CA 1.603 58.003 56.400 -0.000 0.000 0.801 1321 E CB -0.776 28.924 29.700 -0.000 0.000 0.746 1321 E HN 0.635 8.995 8.360 -0.000 0.000 0.450 1322 A N 0.983 123.803 122.820 -0.000 0.000 1.869 1322 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 1322 A C 2.327 179.911 177.584 -0.000 0.000 1.203 1322 A CA 2.040 54.077 52.037 -0.000 0.000 0.638 1322 A CB -1.067 17.933 19.000 -0.000 0.000 0.831 1322 A HN 0.240 8.390 8.150 -0.000 0.000 0.450 1323 I N -0.396 120.174 120.570 -0.000 0.000 2.118 1323 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 1323 I C 2.414 178.531 176.117 -0.000 0.000 1.070 1323 I CA 1.795 63.095 61.300 -0.000 0.000 1.327 1323 I CB -0.395 37.605 38.000 -0.000 0.000 1.034 1323 I HN 0.365 8.575 8.210 -0.000 0.000 0.405 1324 I N 0.067 120.637 120.570 -0.000 0.000 2.163 1324 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 1324 I C 2.795 178.912 176.117 -0.000 0.000 1.085 1324 I CA 1.434 62.734 61.300 -0.000 0.000 1.347 1324 I CB -0.431 37.569 38.000 -0.000 0.000 1.044 1324 I HN 0.199 8.409 8.210 -0.000 0.000 0.408 1325 R N 1.229 121.729 120.500 -0.000 0.000 2.070 1325 R HA -0.228 4.112 4.340 -0.000 0.000 0.233 1325 R C 2.373 178.673 176.300 -0.000 0.000 1.137 1325 R CA 1.818 57.918 56.100 -0.000 0.000 0.945 1325 R CB -0.169 30.131 30.300 -0.000 0.000 0.845 1325 R HN 0.117 8.387 8.270 -0.000 0.000 0.430 1326 K N -0.357 120.043 120.400 -0.000 0.000 2.089 1326 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 1326 K C 1.855 178.455 176.600 -0.000 0.000 1.048 1326 K CA 1.845 58.132 56.287 -0.000 0.000 0.926 1326 K CB -0.194 32.306 32.500 -0.000 0.000 0.714 1326 K HN 0.310 8.560 8.250 -0.000 0.000 0.448 1327 A N 0.782 123.602 122.820 -0.000 0.000 1.832 1327 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 1327 A C 2.029 179.613 177.584 -0.000 0.000 1.200 1327 A CA 1.467 53.504 52.037 -0.000 0.000 0.610 1327 A CB -0.802 18.198 19.000 -0.000 0.000 0.842 1327 A HN 0.302 8.452 8.150 -0.000 0.000 0.444 1328 L N -0.679 120.544 121.223 -0.000 0.000 2.447 1328 L HA -0.273 4.067 4.340 -0.000 0.000 0.225 1328 L C 3.197 180.067 176.870 -0.000 0.000 1.148 1328 L CA 1.381 56.221 54.840 -0.000 0.000 0.808 1328 L CB -0.721 41.338 42.059 -0.000 0.000 0.928 1328 L HN 0.600 8.830 8.230 -0.000 0.000 0.448 1329 M N -0.455 119.145 119.600 -0.000 0.000 2.160 1329 M HA 0.250 4.730 4.480 -0.000 0.000 0.264 1329 M C 1.431 177.731 176.300 -0.000 0.000 1.073 1329 M CA 1.777 57.077 55.300 -0.000 0.000 1.142 1329 M CB -1.605 30.995 32.600 -0.000 0.000 1.358 1329 M HN 0.257 8.547 8.290 -0.000 0.000 0.422 1330 G N 0.000 108.800 108.800 -0.000 0.000 5.446 1330 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1330 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1330 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1330 G HN 0.000 8.290 8.290 -0.000 0.000 0.925