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_G 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 -0.583 120.640 121.223 -0.000 0.000 3.306 1320 L HA -0.264 4.076 4.340 -0.000 0.000 0.358 1320 L C 1.664 178.534 176.870 -0.000 0.000 3.949 1320 L CA 3.120 57.961 54.840 -0.000 0.000 1.620 1320 L CB -1.300 40.759 42.059 -0.000 0.000 3.166 1320 L HN 0.327 8.557 8.230 -0.000 0.000 0.841 1321 E N 0.236 120.436 120.200 -0.000 0.000 2.038 1321 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 1321 E C 2.106 178.706 176.600 -0.000 0.000 1.000 1321 E CA 2.171 58.571 56.400 -0.000 0.000 0.803 1321 E CB -0.435 29.265 29.700 -0.000 0.000 0.750 1321 E HN 0.737 9.097 8.360 -0.000 0.000 0.448 1322 A N 0.268 123.088 122.820 -0.000 0.000 1.908 1322 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 1322 A C 2.247 179.831 177.584 -0.000 0.000 1.181 1322 A CA 1.462 53.499 52.037 -0.000 0.000 0.627 1322 A CB -0.662 18.338 19.000 -0.000 0.000 0.818 1322 A HN 0.231 8.381 8.150 -0.000 0.000 0.445 1323 I N -0.640 119.930 120.570 -0.000 0.000 2.193 1323 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 1323 I C 2.327 178.444 176.117 -0.000 0.000 1.084 1323 I CA 1.119 62.419 61.300 -0.000 0.000 1.365 1323 I CB -0.358 37.642 38.000 -0.000 0.000 1.064 1323 I HN 0.267 8.477 8.210 -0.000 0.000 0.410 1324 I N 0.505 121.075 120.570 -0.000 0.000 2.127 1324 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 1324 I C 2.846 178.963 176.117 -0.000 0.000 1.075 1324 I CA 1.539 62.839 61.300 -0.000 0.000 1.334 1324 I CB -0.385 37.615 38.000 -0.000 0.000 1.040 1324 I HN 0.197 8.407 8.210 -0.000 0.000 0.405 1325 R N 1.250 121.750 120.500 -0.000 0.000 2.082 1325 R HA -0.249 4.091 4.340 -0.000 0.000 0.234 1325 R C 2.436 178.736 176.300 -0.000 0.000 1.136 1325 R CA 2.087 58.187 56.100 -0.000 0.000 0.935 1325 R CB -0.261 30.039 30.300 -0.000 0.000 0.842 1325 R HN 0.176 8.446 8.270 -0.000 0.000 0.430 1326 K N -0.270 120.130 120.400 -0.000 0.000 2.074 1326 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 1326 K C 1.832 178.432 176.600 -0.000 0.000 1.048 1326 K CA 1.784 58.071 56.287 -0.000 0.000 0.926 1326 K CB -0.202 32.298 32.500 -0.000 0.000 0.713 1326 K HN 0.306 8.556 8.250 -0.000 0.000 0.444 1327 A N 0.854 123.674 122.820 -0.000 0.000 1.968 1327 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 1327 A C 2.072 179.656 177.584 -0.000 0.000 1.169 1327 A CA 0.884 52.921 52.037 -0.000 0.000 0.638 1327 A CB -0.320 18.680 19.000 -0.000 0.000 0.812 1327 A HN 0.311 8.461 8.150 -0.000 0.000 0.446 1328 L N -1.034 120.189 121.223 -0.000 0.000 2.044 1328 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 1328 L C 2.803 179.673 176.870 -0.000 0.000 1.075 1328 L CA 0.842 55.682 54.840 -0.000 0.000 0.747 1328 L CB -0.475 41.584 42.059 -0.000 0.000 0.903 1328 L HN 0.315 8.545 8.230 -0.000 0.000 0.435 1329 M N -0.208 119.392 119.600 -0.000 0.000 2.352 1329 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 1329 M C 1.152 177.452 176.300 -0.000 0.000 1.068 1329 M CA 2.038 57.338 55.300 -0.000 0.000 1.082 1329 M CB -1.532 31.068 32.600 -0.000 0.000 1.262 1329 M HN 0.320 8.610 8.290 -0.000 0.000 0.444 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