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 3myj_1_F DATA FIRST_RESID 1 DATA SEQUENCE YMFPNAPYL 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.924 175.900 0.040 0.000 1.272 1 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 1 Y CB 0.000 38.472 38.460 0.021 0.000 1.050 2 M N 5.409 124.879 119.600 -0.217 0.000 2.240 2 M HA 0.189 4.669 4.480 -0.000 0.000 0.333 2 M C -0.173 176.088 176.300 -0.064 0.000 1.110 2 M CA -0.330 54.911 55.300 -0.098 0.000 1.173 2 M CB 0.436 32.960 32.600 -0.127 0.000 1.458 2 M HN 0.713 nan 8.290 nan 0.000 0.458 3 F N 3.468 123.380 119.950 -0.064 0.000 2.572 3 F HA 0.160 4.686 4.527 -0.001 0.000 0.370 3 F C -1.698 174.052 175.800 -0.083 0.000 1.103 3 F CA -1.564 56.416 58.000 -0.033 0.000 1.286 3 F CB 0.341 39.331 39.000 -0.016 0.000 1.105 3 F HN 0.414 nan 8.300 nan 0.000 0.583 4 P HA -0.089 nan 4.420 nan 0.000 0.218 4 P C -0.926 176.075 177.300 -0.498 0.000 1.148 4 P CA 1.435 64.206 63.100 -0.548 0.000 0.822 4 P CB 0.145 31.539 31.700 -0.510 0.000 0.784 5 N N -1.349 116.929 118.700 -0.702 0.000 2.335 5 N HA 0.535 5.275 4.740 -0.000 0.000 0.304 5 N C -1.150 174.341 175.510 -0.030 0.000 1.135 5 N CA -0.712 52.152 53.050 -0.310 0.000 0.817 5 N CB 1.298 39.631 38.487 -0.257 0.000 1.294 5 N HN -0.204 nan 8.380 nan 0.000 0.497 6 A N 1.407 124.185 122.820 -0.071 0.000 2.256 6 A HA 0.530 4.850 4.320 -0.000 0.000 0.317 6 A C -2.282 175.225 177.584 -0.128 0.000 1.318 6 A CA -1.234 50.786 52.037 -0.028 0.000 0.894 6 A CB -0.158 18.812 19.000 -0.050 0.000 1.165 6 A HN 0.533 nan 8.150 nan 0.000 0.525 7 P HA 0.251 nan 4.420 nan 0.000 0.281 7 P C -0.959 176.306 177.300 -0.059 0.000 1.252 7 P CA -0.107 62.949 63.100 -0.073 0.000 0.778 7 P CB 0.245 31.969 31.700 0.040 0.000 0.895 8 Y N 1.470 121.790 120.300 0.033 0.000 2.717 8 Y HA -0.039 4.511 4.550 -0.000 0.000 0.330 8 Y C 1.637 177.550 175.900 0.021 0.000 1.217 8 Y CA 0.339 58.453 58.100 0.022 0.000 1.506 8 Y CB -0.414 38.055 38.460 0.016 0.000 1.268 8 Y HN 0.228 nan 8.280 nan 0.000 0.561 9 L N 0.000 121.340 121.223 0.194 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.907 54.840 0.112 0.000 0.813 9 L CB 0.000 42.107 42.059 0.080 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502