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 2zgx_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.008 0.000 2.134 2 G N 0.868 109.676 108.800 0.014 0.000 2.184 2 G HA2 -0.193 3.769 3.960 0.004 0.000 0.264 2 G HA3 -0.193 3.769 3.960 0.004 0.000 0.264 2 G C -0.330 174.583 174.900 0.021 0.000 0.975 2 G CA 0.663 45.771 45.100 0.013 0.000 0.642 2 G HN 1.356 nan 8.290 nan 0.000 0.536 3 L N 1.121 122.360 121.223 0.028 0.000 2.276 3 L HA 0.510 4.852 4.340 0.004 0.000 0.286 3 L C 0.793 177.696 176.870 0.054 0.000 1.024 3 L CA -0.914 53.949 54.840 0.039 0.000 0.826 3 L CB 1.166 43.243 42.059 0.031 0.000 1.211 3 L HN 0.094 nan 8.230 nan 0.000 0.422 4 R N 3.652 124.203 120.500 0.086 0.000 2.340 4 R HA 0.204 4.546 4.340 0.004 0.000 0.300 4 R C -1.656 174.706 176.300 0.103 0.000 1.069 4 R CA -1.613 54.558 56.100 0.118 0.000 0.984 4 R CB 0.616 31.043 30.300 0.211 0.000 1.003 4 R HN 0.284 nan 8.270 nan 0.000 0.459 5 P HA -0.181 nan 4.420 nan 0.000 0.216 5 P C 0.655 177.940 177.300 -0.025 0.000 1.153 5 P CA 1.090 64.202 63.100 0.020 0.000 0.858 5 P CB 0.250 31.957 31.700 0.012 0.000 0.789 6 L N -3.538 117.658 121.223 -0.045 0.000 2.592 6 L HA 0.216 4.559 4.340 0.004 0.000 0.227 6 L C 1.040 177.533 176.870 -0.628 0.000 1.127 6 L CA 0.846 55.500 54.840 -0.310 0.000 0.884 6 L CB -1.080 40.749 42.059 -0.384 0.000 1.065 6 L HN -0.087 nan 8.230 nan 0.000 0.457 7 F N -1.357 118.593 119.950 -0.000 0.000 1.948 7 F HA 0.133 4.660 4.527 -0.000 0.000 0.221 7 F C 2.039 177.839 175.800 -0.000 0.000 1.234 7 F CA -0.255 57.745 58.000 -0.000 0.000 1.301 7 F CB -0.153 38.847 39.000 -0.000 0.000 1.848 7 F HN -0.235 nan 8.300 nan 0.000 0.260 8 E N 0.807 121.134 120.200 0.213 0.000 2.130 8 E HA -0.202 4.151 4.350 0.004 0.000 0.196 8 E C 1.722 178.359 176.600 0.061 0.000 0.998 8 E CA 1.357 57.822 56.400 0.107 0.000 0.806 8 E CB -0.181 29.566 29.700 0.080 0.000 0.738 8 E HN 0.026 nan 8.360 nan 0.000 0.459 9 K N 0.372 120.802 120.400 0.049 0.000 2.283 9 K HA -0.015 4.307 4.320 0.004 0.000 0.202 9 K C 1.042 177.644 176.600 0.003 0.000 1.048 9 K CA 1.034 57.333 56.287 0.020 0.000 0.948 9 K CB 0.203 32.710 32.500 0.013 0.000 0.742 9 K HN -0.014 nan 8.250 nan 0.000 0.458 10 K N -0.982 119.413 120.400 -0.008 0.000 2.358 10 K HA 0.152 4.474 4.320 0.004 0.000 0.200 10 K C -0.035 176.559 176.600 -0.010 0.000 1.030 10 K CA 0.172 56.443 56.287 -0.027 0.000 1.097 10 K CB 0.797 33.254 32.500 -0.072 0.000 0.862 10 K HN -0.047 nan 8.250 nan 0.000 0.534 11 S N 1.146 116.855 115.700 0.016 0.000 3.682 11 S HA -0.146 4.327 4.470 0.004 0.000 0.354 11 S C -0.207 174.416 174.600 0.039 0.000 1.034 11 S CA 0.238 58.456 58.200 0.030 0.000 1.084 11 S CB -1.276 61.935 63.200 0.018 0.000 0.903 11 S HN 0.259 nan 8.310 nan 0.000 0.470 12 L N 1.207 122.464 121.223 0.055 0.000 2.325 12 L HA 0.595 4.938 4.340 0.004 0.000 0.278 12 L C 0.814 177.831 176.870 0.245 0.000 1.023 12 L CA -0.777 54.116 54.840 0.088 0.000 0.811 12 L CB 1.396 43.437 42.059 -0.030 0.000 1.249 12 L HN 0.334 nan 8.230 nan 0.000 0.431 13 E N 1.653 121.984 120.200 0.219 0.000 2.601 13 E HA 0.525 4.878 4.350 0.004 0.000 0.250 13 E C -0.801 175.950 176.600 0.250 0.000 1.099 13 E CA -0.835 55.686 56.400 0.201 0.000 0.968 13 E CB 2.367 32.119 29.700 0.087 0.000 1.290 13 E HN 0.376 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494