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 1tmt_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 0.007 0.000 2.134 2 G N 0.779 109.587 108.800 0.013 0.000 2.196 2 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.268 2 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.268 2 G C -0.282 174.631 174.900 0.022 0.000 0.975 2 G CA 0.794 45.903 45.100 0.014 0.000 0.648 2 G HN 1.322 nan 8.290 nan 0.000 0.538 3 L N 0.779 122.018 121.223 0.028 0.000 2.280 3 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 3 L C 0.823 177.726 176.870 0.055 0.000 1.023 3 L CA -0.929 53.935 54.840 0.039 0.000 0.819 3 L CB 1.287 43.365 42.059 0.031 0.000 1.212 3 L HN 0.085 nan 8.230 nan 0.000 0.420 4 R N 4.132 124.685 120.500 0.087 0.000 2.298 4 R HA 0.167 4.507 4.340 -0.000 0.000 0.310 4 R C -1.572 174.795 176.300 0.110 0.000 1.068 4 R CA -1.577 54.597 56.100 0.125 0.000 0.957 4 R CB 0.675 31.104 30.300 0.215 0.000 1.003 4 R HN 0.325 nan 8.270 nan 0.000 0.454 5 P HA -0.178 nan 4.420 nan 0.000 0.216 5 P C 0.612 177.898 177.300 -0.024 0.000 1.150 5 P CA 1.095 64.208 63.100 0.022 0.000 0.843 5 P CB 0.263 31.971 31.700 0.014 0.000 0.787 6 L N -3.760 117.435 121.223 -0.047 0.000 2.607 6 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 6 L C 1.234 177.755 176.870 -0.582 0.000 1.123 6 L CA 0.719 55.388 54.840 -0.286 0.000 0.890 6 L CB -1.035 40.801 42.059 -0.372 0.000 1.103 6 L HN -0.107 nan 8.230 nan 0.000 0.468 7 F N -0.914 119.036 119.950 -0.000 0.000 2.060 7 F HA 0.151 4.678 4.527 -0.000 0.000 0.218 7 F C 2.126 177.926 175.800 -0.000 0.000 1.186 7 F CA -0.228 57.772 58.000 -0.000 0.000 1.281 7 F CB -0.345 38.655 39.000 -0.000 0.000 1.741 7 F HN -0.230 nan 8.300 nan 0.000 0.359 8 E N 1.076 121.400 120.200 0.206 0.000 2.086 8 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 8 E C 1.696 178.330 176.600 0.057 0.000 1.012 8 E CA 1.974 58.438 56.400 0.106 0.000 0.812 8 E CB -0.324 29.426 29.700 0.083 0.000 0.743 8 E HN 0.274 nan 8.360 nan 0.000 0.453 9 K N 0.025 120.451 120.400 0.043 0.000 2.360 9 K HA -0.098 4.221 4.320 -0.000 0.000 0.201 9 K C 1.315 177.914 176.600 -0.002 0.000 1.046 9 K CA 0.946 57.243 56.287 0.016 0.000 0.945 9 K CB 0.043 32.550 32.500 0.012 0.000 0.750 9 K HN -0.026 nan 8.250 nan 0.000 0.464 10 K N -0.257 120.135 120.400 -0.013 0.000 2.413 10 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 10 K C -0.297 176.294 176.600 -0.015 0.000 1.041 10 K CA 0.023 56.291 56.287 -0.032 0.000 1.082 10 K CB 0.995 33.447 32.500 -0.080 0.000 0.871 10 K HN -0.096 nan 8.250 nan 0.000 0.535 11 S N 0.700 116.407 115.700 0.012 0.000 3.641 11 S HA -0.168 4.302 4.470 -0.000 0.000 0.346 11 S C -0.133 174.488 174.600 0.034 0.000 1.074 11 S CA 0.510 58.725 58.200 0.025 0.000 1.026 11 S CB -1.649 61.560 63.200 0.016 0.000 0.908 11 S HN 0.291 nan 8.310 nan 0.000 0.479 12 L N 0.489 121.743 121.223 0.052 0.000 2.331 12 L HA 0.603 4.943 4.340 -0.000 0.000 0.275 12 L C 0.788 177.808 176.870 0.250 0.000 1.022 12 L CA -0.526 54.366 54.840 0.086 0.000 0.812 12 L CB 1.404 43.426 42.059 -0.061 0.000 1.257 12 L HN 0.221 nan 8.230 nan 0.000 0.435 13 E N 1.550 121.894 120.200 0.239 0.000 2.568 13 E HA 0.897 5.246 4.350 -0.000 0.000 0.242 13 E C -0.587 176.157 176.600 0.240 0.000 0.945 13 E CA -0.282 56.244 56.400 0.210 0.000 0.918 13 E CB 2.233 31.989 29.700 0.094 0.000 1.386 13 E HN 0.475 nan 8.360 nan 0.000 0.426 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 14 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494