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 3dhk_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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.925 109.733 108.800 0.014 0.000 2.184 2 G HA2 -0.189 3.773 3.960 0.004 0.000 0.264 2 G HA3 -0.189 3.773 3.960 0.004 0.000 0.264 2 G C -0.328 174.585 174.900 0.022 0.000 0.975 2 G CA 0.664 45.773 45.100 0.014 0.000 0.642 2 G HN 1.413 nan 8.290 nan 0.000 0.536 3 L N 1.122 122.362 121.223 0.029 0.000 2.295 3 L HA 0.507 4.850 4.340 0.004 0.000 0.281 3 L C 0.761 177.665 176.870 0.055 0.000 1.018 3 L CA -0.894 53.970 54.840 0.040 0.000 0.841 3 L CB 1.225 43.302 42.059 0.031 0.000 1.218 3 L HN 0.071 nan 8.230 nan 0.000 0.424 4 R N 3.667 124.220 120.500 0.088 0.000 2.347 4 R HA 0.168 4.511 4.340 0.004 0.000 0.304 4 R C -1.608 174.753 176.300 0.102 0.000 1.072 4 R CA -1.556 54.617 56.100 0.121 0.000 0.980 4 R CB 0.672 31.103 30.300 0.219 0.000 0.986 4 R HN 0.283 nan 8.270 nan 0.000 0.448 5 P HA -0.193 nan 4.420 nan 0.000 0.216 5 P C 0.637 177.920 177.300 -0.028 0.000 1.150 5 P CA 1.088 64.198 63.100 0.016 0.000 0.843 5 P CB 0.261 31.966 31.700 0.009 0.000 0.787 6 L N -3.830 117.362 121.223 -0.052 0.000 2.607 6 L HA 0.217 4.559 4.340 0.004 0.000 0.228 6 L C 1.072 177.552 176.870 -0.650 0.000 1.123 6 L CA 0.982 55.636 54.840 -0.310 0.000 0.890 6 L CB -0.706 41.151 42.059 -0.337 0.000 1.103 6 L HN -0.095 nan 8.230 nan 0.000 0.468 7 F N -1.543 118.407 119.950 -0.000 0.000 1.948 7 F HA 0.145 4.672 4.527 -0.000 0.000 0.221 7 F C 2.064 177.864 175.800 -0.000 0.000 1.234 7 F CA -0.247 57.753 58.000 -0.000 0.000 1.301 7 F CB -0.267 38.733 39.000 -0.000 0.000 1.848 7 F HN -0.262 nan 8.300 nan 0.000 0.260 8 E N 1.218 121.542 120.200 0.207 0.000 2.097 8 E HA -0.182 4.171 4.350 0.004 0.000 0.196 8 E C 1.731 178.367 176.600 0.060 0.000 1.000 8 E CA 1.560 58.023 56.400 0.105 0.000 0.804 8 E CB -0.244 29.504 29.700 0.079 0.000 0.740 8 E HN 0.174 nan 8.360 nan 0.000 0.454 9 K N 0.331 120.759 120.400 0.047 0.000 2.362 9 K HA -0.073 4.249 4.320 0.004 0.000 0.200 9 K C 1.242 177.843 176.600 0.001 0.000 1.046 9 K CA 0.861 57.159 56.287 0.018 0.000 0.952 9 K CB 0.063 32.569 32.500 0.010 0.000 0.753 9 K HN 0.118 nan 8.250 nan 0.000 0.466 10 K N 0.110 120.505 120.400 -0.008 0.000 2.374 10 K HA 0.081 4.404 4.320 0.004 0.000 0.202 10 K C 0.204 176.799 176.600 -0.007 0.000 1.040 10 K CA -0.038 56.233 56.287 -0.027 0.000 1.085 10 K CB 0.678 33.132 32.500 -0.076 0.000 0.873 10 K HN -0.105 nan 8.250 nan 0.000 0.539 11 S N 1.190 116.901 115.700 0.019 0.000 3.641 11 S HA -0.147 4.326 4.470 0.004 0.000 0.346 11 S C -0.186 174.440 174.600 0.043 0.000 1.074 11 S CA 0.259 58.479 58.200 0.033 0.000 1.026 11 S CB -1.245 61.967 63.200 0.020 0.000 0.908 11 S HN 0.256 nan 8.310 nan 0.000 0.479 12 L N 1.248 122.508 121.223 0.062 0.000 2.309 12 L HA 0.569 4.911 4.340 0.004 0.000 0.282 12 L C 0.840 177.863 176.870 0.256 0.000 1.036 12 L CA -0.727 54.172 54.840 0.099 0.000 0.806 12 L CB 1.396 43.447 42.059 -0.014 0.000 1.220 12 L HN 0.354 nan 8.230 nan 0.000 0.429 13 E N 1.681 122.014 120.200 0.222 0.000 2.601 13 E HA 0.601 4.954 4.350 0.004 0.000 0.250 13 E C -1.046 175.682 176.600 0.215 0.000 1.099 13 E CA -0.802 55.710 56.400 0.186 0.000 0.968 13 E CB 2.284 32.032 29.700 0.080 0.000 1.290 13 E HN 0.299 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -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