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 1e0f_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.995 174.990 0.008 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 0.646 109.451 108.800 0.008 0.000 2.228 2 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.270 2 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.270 2 G C -0.170 174.737 174.900 0.012 0.000 0.976 2 G CA 0.775 45.879 45.100 0.006 0.000 0.636 2 G HN 1.329 nan 8.290 nan 0.000 0.542 3 L N 1.513 122.748 121.223 0.019 0.000 2.270 3 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 3 L C 0.929 177.825 176.870 0.045 0.000 1.059 3 L CA -0.795 54.063 54.840 0.030 0.000 0.839 3 L CB 0.830 42.905 42.059 0.027 0.000 1.221 3 L HN 0.121 nan 8.230 nan 0.000 0.431 4 R N 4.243 124.782 120.500 0.065 0.000 2.370 4 R HA 0.090 4.430 4.340 -0.000 0.000 0.309 4 R C -1.577 174.794 176.300 0.117 0.000 1.059 4 R CA -1.506 54.655 56.100 0.102 0.000 0.981 4 R CB 0.429 30.816 30.300 0.145 0.000 0.972 4 R HN 0.325 nan 8.270 nan 0.000 0.437 5 P HA -0.158 nan 4.420 nan 0.000 0.219 5 P C 0.620 177.939 177.300 0.031 0.000 1.146 5 P CA 0.904 64.033 63.100 0.049 0.000 0.808 5 P CB 0.266 31.987 31.700 0.034 0.000 0.779 6 L N -3.817 117.444 121.223 0.063 0.000 2.607 6 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 6 L C 1.046 177.715 176.870 -0.335 0.000 1.123 6 L CA 1.047 55.830 54.840 -0.096 0.000 0.890 6 L CB -0.317 41.699 42.059 -0.072 0.000 1.103 6 L HN -0.123 nan 8.230 nan 0.000 0.468 7 F N -2.037 117.913 119.950 -0.000 0.000 1.885 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.228 7 F C 2.049 177.849 175.800 -0.000 0.000 1.217 7 F CA -0.200 57.800 58.000 -0.000 0.000 1.307 7 F CB -0.131 38.869 39.000 -0.000 0.000 1.822 7 F HN -0.281 nan 8.300 nan 0.000 0.336 8 E N 0.992 121.330 120.200 0.230 0.000 2.070 8 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 8 E C 1.723 178.365 176.600 0.071 0.000 1.004 8 E CA 1.513 57.983 56.400 0.116 0.000 0.805 8 E CB -0.199 29.550 29.700 0.081 0.000 0.744 8 E HN 0.035 nan 8.360 nan 0.000 0.451 9 K N 0.193 120.630 120.400 0.062 0.000 2.360 9 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 9 K C 0.784 177.392 176.600 0.013 0.000 1.046 9 K CA 1.020 57.326 56.287 0.031 0.000 0.945 9 K CB 0.188 32.704 32.500 0.026 0.000 0.750 9 K HN -0.009 nan 8.250 nan 0.000 0.464 10 K N -0.900 119.504 120.400 0.007 0.000 2.469 10 K HA 0.193 4.513 4.320 -0.000 0.000 0.204 10 K C -0.615 175.980 176.600 -0.008 0.000 1.047 10 K CA 0.114 56.390 56.287 -0.018 0.000 1.072 10 K CB 1.043 33.507 32.500 -0.059 0.000 0.863 10 K HN -0.113 nan 8.250 nan 0.000 0.530 11 S N 1.000 116.713 115.700 0.020 0.000 3.783 11 S HA -0.149 4.321 4.470 -0.000 0.000 0.360 11 S C -0.353 174.270 174.600 0.038 0.000 1.006 11 S CA 0.440 58.658 58.200 0.031 0.000 1.115 11 S CB -1.417 61.793 63.200 0.016 0.000 0.893 11 S HN 0.259 nan 8.310 nan 0.000 0.475 12 L N 0.278 121.544 121.223 0.071 0.000 2.323 12 L HA 0.728 5.068 4.340 -0.000 0.000 0.265 12 L C 0.715 177.749 176.870 0.273 0.000 1.012 12 L CA -0.557 54.344 54.840 0.102 0.000 0.820 12 L CB 1.553 43.578 42.059 -0.057 0.000 1.334 12 L HN 0.270 nan 8.230 nan 0.000 0.427 13 E N -0.413 119.949 120.200 0.271 0.000 2.892 13 E HA 0.778 5.128 4.350 -0.000 0.000 0.160 13 E C -0.090 176.644 176.600 0.224 0.000 0.783 13 E CA -0.313 56.220 56.400 0.221 0.000 0.983 13 E CB 1.533 31.292 29.700 0.099 0.000 1.958 13 E HN 0.656 nan 8.360 nan 0.000 0.371 14 G N -0.140 108.660 108.800 0.000 0.000 2.953 14 G HA2 0.072 4.032 3.960 -0.000 0.000 0.109 14 G HA3 0.072 4.032 3.960 -0.000 0.000 0.109 14 G C -0.944 173.956 174.900 0.000 0.000 1.058 14 G CA 0.144 45.244 45.100 0.000 0.000 1.189 14 G HN 0.417 nan 8.290 nan 0.000 0.428 15 R N 0.000 120.500 120.500 0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 15 R CB 0.000 30.300 30.300 0.000 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535