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 3d49_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 0.000 176.221 176.300 -0.131 0.000 2.045 55 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 55 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 56 F N 2.841 122.791 119.950 -0.000 0.000 2.456 56 F HA 0.312 4.839 4.527 -0.000 0.000 0.358 56 F C 1.149 176.949 175.800 -0.000 0.000 1.095 56 F CA -0.142 57.858 58.000 -0.000 0.000 1.216 56 F CB 0.809 39.809 39.000 -0.000 0.000 1.125 56 F HN -0.168 nan 8.300 nan 0.000 0.549 57 E N 2.167 122.434 120.200 0.112 0.000 2.404 57 E HA 0.014 4.362 4.350 -0.002 0.000 0.261 57 E C -0.514 176.151 176.600 0.107 0.000 1.074 57 E CA -0.687 55.759 56.400 0.077 0.000 0.917 57 E CB 0.563 30.286 29.700 0.039 0.000 0.965 57 E HN 0.517 nan 8.360 nan 0.000 0.433 58 E N 2.472 122.713 120.200 0.068 0.000 2.558 58 E HA 0.016 4.365 4.350 -0.002 0.000 0.255 58 E C -0.112 176.516 176.600 0.047 0.000 0.968 58 E CA 0.407 56.838 56.400 0.052 0.000 0.939 58 E CB 0.009 29.729 29.700 0.034 0.000 0.921 58 E HN 0.339 nan 8.360 nan 0.000 0.477 59 I N -0.250 120.344 120.570 0.040 0.000 2.437 59 I HA 0.520 4.688 4.170 -0.002 0.000 0.298 59 I C -2.089 174.040 176.117 0.019 0.000 0.984 59 I CA -2.918 58.400 61.300 0.031 0.000 1.214 59 I CB 1.020 39.035 38.000 0.026 0.000 1.365 59 I HN 0.222 nan 8.210 nan 0.000 0.469 60 P HA 0.103 nan 4.420 nan 0.000 0.260 60 P C 0.900 178.205 177.300 0.008 0.000 1.172 60 P CA 0.551 63.658 63.100 0.011 0.000 0.760 60 P CB 0.679 32.385 31.700 0.010 0.000 0.773 61 E N 2.824 123.027 120.200 0.006 0.000 2.187 61 E HA -0.249 4.100 4.350 -0.002 0.000 0.199 61 E C 0.948 177.549 176.600 0.002 0.000 1.004 61 E CA 1.589 57.991 56.400 0.004 0.000 0.813 61 E CB -0.632 29.070 29.700 0.004 0.000 0.736 61 E HN 0.773 nan 8.360 nan 0.000 0.468 62 E N 0.000 120.202 120.200 0.003 0.000 2.725 62 E HA 0.000 4.349 4.350 -0.002 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