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 3hki_1_D DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLKG 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 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.008 0.000 2.134 2 G N 0.928 109.736 108.800 0.014 0.000 2.175 2 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.265 2 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.265 2 G C -0.277 174.637 174.900 0.023 0.000 0.979 2 G CA 0.815 45.923 45.100 0.014 0.000 0.663 2 G HN 1.363 nan 8.290 nan 0.000 0.533 3 L N 0.574 121.814 121.223 0.029 0.000 2.280 3 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 3 L C 0.755 177.661 176.870 0.059 0.000 1.023 3 L CA -0.879 53.985 54.840 0.041 0.000 0.819 3 L CB 1.321 43.399 42.059 0.032 0.000 1.212 3 L HN 0.065 nan 8.230 nan 0.000 0.420 4 R N 4.147 124.703 120.500 0.094 0.000 2.248 4 R HA 0.171 4.511 4.340 -0.000 0.000 0.328 4 R C -1.611 174.759 176.300 0.118 0.000 1.067 4 R CA -1.632 54.552 56.100 0.140 0.000 0.924 4 R CB 0.730 31.184 30.300 0.257 0.000 1.013 4 R HN 0.330 nan 8.270 nan 0.000 0.454 5 P HA -0.243 nan 4.420 nan 0.000 0.219 5 P C 0.592 177.872 177.300 -0.034 0.000 1.158 5 P CA 1.581 64.692 63.100 0.018 0.000 0.895 5 P CB 0.189 31.898 31.700 0.015 0.000 0.792 6 L N -4.495 116.688 121.223 -0.068 0.000 2.592 6 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 6 L C 1.198 177.638 176.870 -0.716 0.000 1.127 6 L CA 0.290 54.931 54.840 -0.332 0.000 0.884 6 L CB -0.232 41.599 42.059 -0.380 0.000 1.065 6 L HN -0.028 nan 8.230 nan 0.000 0.457 7 F N -0.947 119.003 119.950 -0.000 0.000 1.939 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.225 7 F C 2.117 177.917 175.800 -0.000 0.000 1.213 7 F CA -0.244 57.756 58.000 -0.000 0.000 1.303 7 F CB -0.229 38.771 39.000 -0.000 0.000 1.808 7 F HN -0.284 nan 8.300 nan 0.000 0.329 8 E N 1.348 121.676 120.200 0.213 0.000 2.033 8 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 8 E C 1.858 178.493 176.600 0.058 0.000 1.011 8 E CA 1.944 58.409 56.400 0.109 0.000 0.815 8 E CB -0.370 29.380 29.700 0.082 0.000 0.755 8 E HN 0.246 nan 8.360 nan 0.000 0.451 9 K N 0.441 120.867 120.400 0.043 0.000 2.020 9 K HA -0.147 4.172 4.320 -0.000 0.000 0.212 9 K C 1.867 178.463 176.600 -0.007 0.000 1.050 9 K CA 1.430 57.726 56.287 0.014 0.000 0.929 9 K CB -0.193 32.312 32.500 0.009 0.000 0.714 9 K HN -0.002 nan 8.250 nan 0.000 0.443 10 K N 0.882 121.262 120.400 -0.033 0.000 2.551 10 K HA 0.059 4.379 4.320 -0.000 0.000 0.192 10 K C -0.141 176.439 176.600 -0.034 0.000 1.027 10 K CA 0.132 56.387 56.287 -0.054 0.000 1.059 10 K CB 0.156 32.589 32.500 -0.112 0.000 0.831 10 K HN 0.057 nan 8.250 nan 0.000 0.508 11 S N 0.653 116.351 115.700 -0.003 0.000 3.631 11 S HA -0.151 4.319 4.470 -0.000 0.000 0.366 11 S C -0.369 174.244 174.600 0.022 0.000 0.993 11 S CA 0.397 58.607 58.200 0.017 0.000 1.167 11 S CB -1.004 62.201 63.200 0.009 0.000 0.909 11 S HN 0.169 nan 8.310 nan 0.000 0.478 12 L N 0.118 121.364 121.223 0.038 0.000 2.271 12 L HA 0.793 5.133 4.340 -0.000 0.000 0.265 12 L C 0.533 177.539 176.870 0.227 0.000 1.013 12 L CA -0.445 54.438 54.840 0.071 0.000 0.820 12 L CB 0.739 42.765 42.059 -0.054 0.000 1.352 12 L HN -0.039 nan 8.230 nan 0.000 0.443 13 K N -0.422 120.140 120.400 0.270 0.000 2.197 13 K HA 0.928 5.248 4.320 -0.000 0.000 0.247 13 K C -0.461 176.306 176.600 0.279 0.000 1.077 13 K CA -0.303 56.131 56.287 0.245 0.000 0.882 13 K CB 1.214 33.778 32.500 0.106 0.000 1.396 13 K HN 0.748 nan 8.250 nan 0.000 0.482 14 G N 0.000 108.798 108.800 -0.003 0.000 5.446 14 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925