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 3egk_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEE 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 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.210 176.300 -0.150 0.000 2.045 55 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 55 D CB 0.000 40.718 40.800 -0.137 0.000 0.688 56 F N 2.042 121.992 119.950 -0.000 0.000 2.438 56 F HA 0.420 4.947 4.527 -0.000 0.000 0.360 56 F C 0.917 176.717 175.800 -0.000 0.000 1.118 56 F CA -0.601 57.399 58.000 -0.000 0.000 1.164 56 F CB 1.266 40.267 39.000 -0.000 0.000 1.131 56 F HN 0.272 nan 8.300 nan 0.000 0.527 57 E N 2.720 122.976 120.200 0.094 0.000 2.534 57 E HA 0.080 4.431 4.350 0.001 0.000 0.264 57 E C 0.200 176.862 176.600 0.104 0.000 0.981 57 E CA 0.004 56.447 56.400 0.072 0.000 0.948 57 E CB 0.604 30.325 29.700 0.036 0.000 0.934 57 E HN 0.687 nan 8.360 nan 0.000 0.459 58 E N 5.546 125.787 120.200 0.068 0.000 2.491 58 E HA 0.116 4.467 4.350 0.001 0.000 0.250 58 E C 0.410 177.038 176.600 0.047 0.000 1.061 58 E CA 0.594 57.026 56.400 0.053 0.000 0.942 58 E CB -0.587 29.134 29.700 0.035 0.000 0.957 58 E HN 0.525 nan 8.360 nan 0.000 0.480 59 I N -0.006 120.591 120.570 0.045 0.000 2.882 59 I HA 0.565 4.735 4.170 0.001 0.000 0.286 59 I C -2.037 174.092 176.117 0.020 0.000 1.139 59 I CA -1.951 59.368 61.300 0.031 0.000 1.379 59 I CB 0.758 38.770 38.000 0.021 0.000 1.410 59 I HN 0.248 nan 8.210 nan 0.000 0.594 60 P HA 0.171 nan 4.420 nan 0.000 0.268 60 P C 0.513 177.818 177.300 0.008 0.000 1.208 60 P CA 0.170 63.277 63.100 0.011 0.000 0.777 60 P CB 0.549 32.254 31.700 0.009 0.000 0.875 61 E N 0.992 121.196 120.200 0.007 0.000 2.268 61 E HA -0.121 4.230 4.350 0.001 0.000 0.195 61 E C 0.795 177.397 176.600 0.002 0.000 0.995 61 E CA 1.194 57.596 56.400 0.004 0.000 0.836 61 E CB -0.909 28.794 29.700 0.004 0.000 0.763 61 E HN 0.812 nan 8.360 nan 0.000 0.491 62 E N 0.000 120.201 120.200 0.003 0.000 2.725 62 E HA 0.000 4.350 4.350 0.001 0.000 0.291 62 E CA 0.000 56.401 56.400 0.001 0.000 0.976 62 E CB 0.000 29.701 29.700 0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440