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 1c5o_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 55 D HA 0.000 4.604 4.640 -0.061 0.000 0.175 55 D C 0.000 176.207 176.300 -0.154 0.000 2.045 55 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 55 D CB 0.000 40.711 40.800 -0.148 0.000 0.688 56 F N 1.685 121.635 119.950 -0.000 0.000 2.410 56 F HA 0.094 4.621 4.527 -0.000 0.000 0.334 56 F C -0.019 175.781 175.800 -0.000 0.000 1.134 56 F CA -0.451 57.549 58.000 -0.000 0.000 1.227 56 F CB 0.958 39.959 39.000 -0.000 0.000 1.194 56 F HN -0.425 8.110 8.300 0.393 0.000 0.571 57 E N 1.257 121.548 120.200 0.152 0.000 2.266 57 E HA 0.019 4.407 4.350 0.064 0.000 0.277 57 E C -0.735 175.926 176.600 0.101 0.000 1.018 57 E CA -0.287 56.165 56.400 0.087 0.000 0.840 57 E CB 1.149 30.879 29.700 0.050 0.000 1.082 57 E HN 0.114 8.573 8.360 0.166 0.000 0.395 58 E N 2.535 122.774 120.200 0.066 0.000 2.459 58 E HA -0.118 4.264 4.350 0.052 0.000 0.264 58 E C -0.597 176.029 176.600 0.043 0.000 1.055 58 E CA 0.892 57.322 56.400 0.049 0.000 0.957 58 E CB 0.382 30.101 29.700 0.032 0.000 0.952 58 E HN 0.280 8.672 8.360 0.054 0.000 0.448 59 I N -3.967 116.621 120.570 0.031 0.000 2.740 59 I HA 0.494 4.681 4.170 0.028 0.000 0.303 59 I C -2.463 173.663 176.117 0.014 0.000 1.044 59 I CA -3.587 57.727 61.300 0.024 0.000 1.064 59 I CB 1.756 39.767 38.000 0.019 0.000 1.249 59 I HN -0.361 7.864 8.210 0.026 0.000 0.433 60 P HA 0.106 4.531 4.420 0.009 0.000 0.260 60 P C -0.624 176.679 177.300 0.005 0.000 1.185 60 P CA 0.127 63.232 63.100 0.008 0.000 0.763 60 P CB 0.665 32.369 31.700 0.007 0.000 0.776 61 E N 2.760 122.962 120.200 0.004 0.000 2.236 61 E HA -0.463 3.887 4.350 0.001 0.000 0.205 61 E C 0.878 177.478 176.600 -0.000 0.000 1.028 61 E CA 2.149 58.550 56.400 0.002 0.000 0.827 61 E CB 0.371 30.073 29.700 0.002 0.000 0.735 61 E HN 0.398 8.762 8.360 0.006 0.000 0.470 65 Q N 0.000 119.797 119.800 -0.006 0.000 0.000 65 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 65 Q CA 0.000 55.800 55.803 -0.004 0.000 0.000 65 Q CB 0.000 28.735 28.738 -0.005 0.000 0.000 65 Q HN 0.000 8.267 8.270 -0.005 0.000 0.000