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 2zhw_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 0.000 174.999 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 0.842 109.652 108.800 0.017 0.000 2.189 2 G HA2 -0.210 3.752 3.960 0.004 0.000 0.267 2 G HA3 -0.210 3.752 3.960 0.004 0.000 0.267 2 G C -0.289 174.626 174.900 0.025 0.000 0.975 2 G CA 0.727 45.837 45.100 0.018 0.000 0.644 2 G HN 1.333 nan 8.290 nan 0.000 0.537 3 L N 0.972 122.213 121.223 0.030 0.000 2.277 3 L HA 0.476 4.819 4.340 0.004 0.000 0.284 3 L C 0.777 177.679 176.870 0.053 0.000 1.028 3 L CA -0.815 54.048 54.840 0.039 0.000 0.835 3 L CB 1.143 43.220 42.059 0.029 0.000 1.215 3 L HN 0.084 nan 8.230 nan 0.000 0.425 4 R N 4.137 124.689 120.500 0.087 0.000 2.234 4 R HA 0.199 4.541 4.340 0.004 0.000 0.324 4 R C -1.641 174.710 176.300 0.084 0.000 1.054 4 R CA -1.664 54.505 56.100 0.116 0.000 0.912 4 R CB 0.815 31.249 30.300 0.224 0.000 1.030 4 R HN 0.296 nan 8.270 nan 0.000 0.455 5 P HA -0.206 nan 4.420 nan 0.000 0.217 5 P C 0.666 177.926 177.300 -0.065 0.000 1.148 5 P CA 1.129 64.225 63.100 -0.007 0.000 0.834 5 P CB 0.273 31.966 31.700 -0.011 0.000 0.783 6 L N -4.120 117.029 121.223 -0.124 0.000 2.607 6 L HA 0.225 4.567 4.340 0.004 0.000 0.228 6 L C 1.144 177.591 176.870 -0.704 0.000 1.123 6 L CA 0.963 55.564 54.840 -0.398 0.000 0.890 6 L CB -0.558 41.205 42.059 -0.494 0.000 1.103 6 L HN -0.116 nan 8.230 nan 0.000 0.468 7 F N -1.321 118.629 119.950 -0.000 0.000 1.996 7 F HA 0.157 4.684 4.527 -0.000 0.000 0.222 7 F C 2.071 177.871 175.800 -0.000 0.000 1.203 7 F CA -0.186 57.813 58.000 -0.000 0.000 1.296 7 F CB -0.329 38.671 39.000 -0.000 0.000 1.782 7 F HN -0.252 nan 8.300 nan 0.000 0.334 8 E N 0.874 121.197 120.200 0.205 0.000 2.118 8 E HA -0.175 4.177 4.350 0.004 0.000 0.195 8 E C 1.710 178.346 176.600 0.059 0.000 0.992 8 E CA 1.424 57.887 56.400 0.105 0.000 0.804 8 E CB -0.249 29.498 29.700 0.079 0.000 0.741 8 E HN 0.235 nan 8.360 nan 0.000 0.458 9 K N 0.095 120.521 120.400 0.044 0.000 2.362 9 K HA -0.037 4.285 4.320 0.004 0.000 0.200 9 K C 1.153 177.753 176.600 0.001 0.000 1.046 9 K CA 0.873 57.170 56.287 0.016 0.000 0.952 9 K CB 0.163 32.667 32.500 0.006 0.000 0.753 9 K HN -0.022 nan 8.250 nan 0.000 0.466 10 K N -0.541 119.855 120.400 -0.006 0.000 2.358 10 K HA 0.130 4.452 4.320 0.004 0.000 0.200 10 K C 0.111 176.712 176.600 0.001 0.000 1.030 10 K CA 0.012 56.286 56.287 -0.021 0.000 1.097 10 K CB 1.042 33.503 32.500 -0.065 0.000 0.862 10 K HN -0.119 nan 8.250 nan 0.000 0.534 11 S N 1.187 116.903 115.700 0.025 0.000 3.682 11 S HA -0.143 4.329 4.470 0.004 0.000 0.354 11 S C -0.246 174.385 174.600 0.053 0.000 1.034 11 S CA 0.232 58.455 58.200 0.039 0.000 1.084 11 S CB -1.244 61.970 63.200 0.024 0.000 0.903 11 S HN 0.272 nan 8.310 nan 0.000 0.470 12 L N 1.198 122.470 121.223 0.081 0.000 2.307 12 L HA 0.568 4.910 4.340 0.004 0.000 0.284 12 L C 0.612 177.648 176.870 0.275 0.000 1.023 12 L CA -0.616 54.304 54.840 0.134 0.000 0.810 12 L CB 1.510 43.610 42.059 0.069 0.000 1.231 12 L HN 0.347 nan 8.230 nan 0.000 0.423 13 E N 1.860 122.185 120.200 0.209 0.000 2.359 13 E HA 0.463 4.815 4.350 0.004 0.000 0.255 13 E C -0.354 176.315 176.600 0.115 0.000 1.191 13 E CA -0.613 55.866 56.400 0.131 0.000 0.952 13 E CB 1.275 31.012 29.700 0.061 0.000 1.152 13 E HN 0.368 nan 8.360 nan 0.000 0.496 14 I N 0.000 120.567 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 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