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 1mfg_1_B DATA FIRST_RESID 1247 DATA SEQUENCE EYLGLDVPV 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 1247 E HA 0.000 nan 4.350 nan 0.000 0.291 1247 E C 0.000 176.656 176.600 0.094 0.000 1.382 1247 E CA 0.000 56.438 56.400 0.063 0.000 0.976 1247 E CB 0.000 29.724 29.700 0.039 0.000 0.812 1248 Y N 2.712 123.012 120.300 -0.000 0.000 2.442 1248 Y HA 0.285 4.835 4.550 -0.000 0.000 0.330 1248 Y C 0.037 175.937 175.900 -0.000 0.000 1.129 1248 Y CA 0.084 58.184 58.100 -0.000 0.000 1.365 1248 Y CB 0.654 39.114 38.460 -0.000 0.000 1.233 1248 Y HN 0.621 nan 8.280 nan 0.000 0.529 1249 L N 5.731 126.570 121.223 -0.641 0.000 3.229 1249 L HA 0.292 4.632 4.340 0.001 0.000 0.286 1249 L C 1.202 177.712 176.870 -0.599 0.000 1.239 1249 L CA 0.407 54.976 54.840 -0.451 0.000 1.035 1249 L CB 0.292 42.214 42.059 -0.229 0.000 1.408 1249 L HN 1.058 nan 8.230 nan 0.000 0.593 1250 G N 0.938 108.983 108.800 -1.258 0.000 2.175 1250 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 1250 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 1250 G C -0.164 174.545 174.900 -0.317 0.000 0.982 1250 G CA -0.191 44.509 45.100 -0.666 0.000 0.641 1250 G HN 0.160 nan 8.290 nan 0.000 0.527 1251 L N 2.841 123.863 121.223 -0.334 0.000 2.342 1251 L HA 0.584 4.924 4.340 0.001 0.000 0.285 1251 L C 0.241 177.174 176.870 0.105 0.000 1.095 1251 L CA -0.595 54.205 54.840 -0.068 0.000 0.843 1251 L CB 0.331 42.355 42.059 -0.058 0.000 1.201 1251 L HN 0.353 nan 8.230 nan 0.000 0.445 1252 D N 3.813 124.281 120.400 0.114 0.000 2.449 1252 D HA 0.488 5.128 4.640 0.001 0.000 0.250 1252 D C -0.887 175.454 176.300 0.069 0.000 1.050 1252 D CA -0.636 53.443 54.000 0.132 0.000 1.024 1252 D CB 1.573 42.454 40.800 0.136 0.000 1.218 1252 D HN 0.151 nan 8.370 nan 0.000 0.566 1253 V N 0.881 120.828 119.914 0.055 0.000 2.376 1253 V HA 0.386 4.507 4.120 0.001 0.000 0.287 1253 V C -2.265 173.845 176.094 0.026 0.000 1.015 1253 V CA -1.264 61.057 62.300 0.035 0.000 0.834 1253 V CB 0.980 32.822 31.823 0.030 0.000 1.001 1253 V HN 0.565 nan 8.190 nan 0.000 0.428 1254 P HA 0.481 nan 4.420 nan 0.000 0.276 1254 P C -0.525 176.782 177.300 0.012 0.000 1.230 1254 P CA -0.021 63.088 63.100 0.016 0.000 0.776 1254 P CB 1.258 32.966 31.700 0.013 0.000 0.888 1255 V N 0.000 119.920 119.914 0.010 0.000 2.409 1255 V HA 0.000 4.120 4.120 0.001 0.000 0.244 1255 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1255 V CB 0.000 31.827 31.823 0.007 0.000 1.184 1255 V HN 0.000 nan 8.190 nan 0.000 0.556