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 3hki_1_C DATA FIRST_RESID 46 DATA SEQUENCE RNPNDKYEPF WEDEE 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 46 R HA 0.000 nan 4.340 nan 0.000 0.208 46 R C 0.000 176.319 176.300 0.031 0.000 0.893 46 R CA 0.000 56.119 56.100 0.031 0.000 0.921 46 R CB 0.000 30.321 30.300 0.035 0.000 0.687 47 N N 1.767 120.486 118.700 0.033 0.000 1.524 47 N HA -0.285 4.455 4.740 -0.000 0.000 0.117 47 N C -1.491 174.032 175.510 0.023 0.000 0.436 47 N CA 2.504 55.571 53.050 0.029 0.000 0.787 47 N CB -1.184 37.315 38.487 0.020 0.000 0.665 47 N HN 0.437 nan 8.380 nan 0.000 1.384 48 P HA -0.062 nan 4.420 nan 0.000 0.231 48 P C -0.007 177.302 177.300 0.015 0.000 1.158 48 P CA 1.430 64.535 63.100 0.008 0.000 0.763 48 P CB -0.109 31.594 31.700 0.004 0.000 0.805 49 N N -0.216 118.499 118.700 0.025 0.000 2.446 49 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 49 N C -0.014 175.525 175.510 0.048 0.000 1.054 49 N CA 0.652 53.722 53.050 0.032 0.000 0.905 49 N CB -0.110 38.397 38.487 0.034 0.000 0.973 49 N HN 0.127 nan 8.380 nan 0.000 0.448 50 D N 0.159 120.592 120.400 0.055 0.000 2.427 50 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 50 D C 0.424 176.764 176.300 0.066 0.000 1.076 50 D CA -0.126 53.927 54.000 0.088 0.000 0.849 50 D CB 1.320 42.185 40.800 0.108 0.000 1.052 50 D HN 0.079 nan 8.370 nan 0.000 0.515 51 K N 1.204 121.644 120.400 0.068 0.000 2.209 51 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 51 K C 0.039 176.498 176.600 -0.235 0.000 1.048 51 K CA 1.018 57.263 56.287 -0.070 0.000 0.940 51 K CB 0.093 32.568 32.500 -0.041 0.000 0.729 51 K HN 0.425 nan 8.250 nan 0.000 0.451 52 Y N 0.753 121.102 120.300 0.081 0.000 2.409 52 Y HA 0.162 4.712 4.550 -0.000 0.000 0.343 52 Y C 0.056 176.040 175.900 0.138 0.000 0.973 52 Y CA -1.246 56.911 58.100 0.096 0.000 1.064 52 Y CB 1.466 39.998 38.460 0.121 0.000 1.207 52 Y HN -0.070 nan 8.280 nan 0.000 0.452 53 E N 4.455 124.795 120.200 0.232 0.000 2.413 53 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 53 E C -2.380 174.404 176.600 0.306 0.000 1.015 53 E CA -1.538 54.974 56.400 0.188 0.000 0.916 53 E CB 0.556 30.322 29.700 0.110 0.000 0.947 53 E HN 0.310 nan 8.360 nan 0.000 0.440 54 P HA -0.034 nan 4.420 nan 0.000 0.265 54 P C -0.852 176.525 177.300 0.130 0.000 1.193 54 P CA 0.384 63.579 63.100 0.158 0.000 0.765 54 P CB 0.133 31.886 31.700 0.089 0.000 0.823 55 F N 0.690 120.659 119.950 0.032 0.000 2.818 55 F HA 0.379 4.906 4.527 0.000 0.000 0.369 55 F C 0.517 176.334 175.800 0.030 0.000 1.327 55 F CA -0.828 57.158 58.000 -0.022 0.000 1.211 55 F CB -0.485 38.530 39.000 0.025 0.000 1.036 55 F HN 0.377 nan 8.300 nan 0.000 0.510 56 W N -0.856 120.369 121.300 -0.125 0.000 2.993 56 W HA 0.358 5.018 4.660 -0.000 0.000 0.290 56 W C 0.325 176.829 176.519 -0.024 0.000 1.203 56 W CA -0.134 57.151 57.345 -0.101 0.000 1.582 56 W CB -0.446 28.915 29.460 -0.165 0.000 1.033 56 W HN -0.057 nan 8.180 nan 0.000 0.594 57 E N 2.260 122.083 120.200 -0.628 0.000 2.492 57 E HA -0.113 4.237 4.350 -0.000 0.000 0.266 57 E C 0.251 176.798 176.600 -0.089 0.000 1.187 57 E CA 1.029 57.163 56.400 -0.443 0.000 1.036 57 E CB 0.145 29.543 29.700 -0.503 0.000 0.994 57 E HN 0.061 nan 8.360 nan 0.000 0.468 58 D N 0.965 121.344 120.400 -0.035 0.000 2.803 58 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 58 D C -0.410 175.925 176.300 0.059 0.000 1.182 58 D CA 1.041 55.048 54.000 0.013 0.000 0.726 58 D CB -0.717 40.080 40.800 -0.005 0.000 0.987 58 D HN 0.243 nan 8.370 nan 0.000 0.412 59 E N 0.543 120.803 120.200 0.099 0.000 2.314 59 E HA 0.421 4.771 4.350 -0.000 0.000 0.272 59 E C -0.295 176.360 176.600 0.092 0.000 0.884 59 E CA -0.414 56.055 56.400 0.115 0.000 0.753 59 E CB 1.266 31.075 29.700 0.182 0.000 1.213 59 E HN 0.310 nan 8.360 nan 0.000 0.432 60 E N 0.000 120.241 120.200 0.068 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 56.429 56.400 0.048 0.000 0.000 60 E CB 0.000 29.724 29.700 0.040 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000