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 1ktt_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.016 0.000 1.270 1 C CA 0.000 59.026 59.018 0.013 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.273 110.084 108.800 0.018 0.000 2.189 2 G HA2 -0.208 3.755 3.960 0.005 0.000 0.267 2 G HA3 -0.208 3.755 3.960 0.005 0.000 0.267 2 G C -0.276 174.642 174.900 0.031 0.000 0.975 2 G CA 0.747 45.860 45.100 0.021 0.000 0.644 2 G HN 1.398 nan 8.290 nan 0.000 0.537 3 L N 1.059 122.304 121.223 0.036 0.000 2.295 3 L HA 0.467 4.810 4.340 0.005 0.000 0.281 3 L C 0.812 177.721 176.870 0.064 0.000 1.018 3 L CA -0.910 53.959 54.840 0.048 0.000 0.841 3 L CB 1.188 43.270 42.059 0.038 0.000 1.218 3 L HN 0.081 nan 8.230 nan 0.000 0.424 4 R N 3.795 124.354 120.500 0.099 0.000 2.401 4 R HA 0.120 4.463 4.340 0.005 0.000 0.299 4 R C -1.573 174.796 176.300 0.115 0.000 1.064 4 R CA -1.520 54.663 56.100 0.138 0.000 1.000 4 R CB 0.572 31.021 30.300 0.248 0.000 0.973 4 R HN 0.303 nan 8.270 nan 0.000 0.438 5 P HA -0.197 nan 4.420 nan 0.000 0.215 5 P C 0.671 177.952 177.300 -0.032 0.000 1.157 5 P CA 1.195 64.307 63.100 0.020 0.000 0.874 5 P CB 0.245 31.953 31.700 0.014 0.000 0.790 6 L N -3.389 117.793 121.223 -0.069 0.000 2.612 6 L HA 0.166 4.509 4.340 0.005 0.000 0.230 6 L C 1.100 177.528 176.870 -0.737 0.000 1.140 6 L CA 1.113 55.742 54.840 -0.352 0.000 0.896 6 L CB -1.271 40.527 42.059 -0.434 0.000 1.065 6 L HN -0.011 nan 8.230 nan 0.000 0.447 7 F N -0.587 119.366 119.950 0.005 0.000 1.939 7 F HA 0.124 4.651 4.527 0.001 0.000 0.225 7 F C 2.146 177.950 175.800 0.007 0.000 1.213 7 F CA -0.222 57.781 58.000 0.006 0.000 1.303 7 F CB -0.087 38.918 39.000 0.007 0.000 1.808 7 F HN -0.191 nan 8.300 nan 0.000 0.329 8 E N 1.096 121.432 120.200 0.225 0.000 2.085 8 E HA -0.172 4.181 4.350 0.005 0.000 0.194 8 E C 1.704 178.345 176.600 0.068 0.000 0.994 8 E CA 1.528 57.999 56.400 0.119 0.000 0.801 8 E CB -0.260 29.497 29.700 0.095 0.000 0.743 8 E HN 0.246 nan 8.360 nan 0.000 0.453 9 K N 0.318 120.751 120.400 0.055 0.000 2.280 9 K HA -0.111 4.212 4.320 0.005 0.000 0.202 9 K C 1.264 177.867 176.600 0.004 0.000 1.047 9 K CA 1.237 57.538 56.287 0.024 0.000 0.942 9 K CB 0.034 32.544 32.500 0.016 0.000 0.739 9 K HN 0.132 nan 8.250 nan 0.000 0.457 10 K N -0.796 119.600 120.400 -0.007 0.000 2.506 10 K HA 0.159 4.482 4.320 0.005 0.000 0.204 10 K C -0.035 176.560 176.600 -0.009 0.000 1.045 10 K CA -0.002 56.271 56.287 -0.023 0.000 1.074 10 K CB 0.964 33.428 32.500 -0.061 0.000 0.842 10 K HN -0.129 nan 8.250 nan 0.000 0.514 11 S N 0.666 116.377 115.700 0.019 0.000 3.631 11 S HA -0.134 4.339 4.470 0.005 0.000 0.366 11 S C -0.260 174.367 174.600 0.045 0.000 0.993 11 S CA 0.319 58.541 58.200 0.037 0.000 1.167 11 S CB -1.417 61.798 63.200 0.025 0.000 0.909 11 S HN 0.473 nan 8.310 nan 0.000 0.478 12 L N 1.543 122.804 121.223 0.064 0.000 2.334 12 L HA 0.619 4.962 4.340 0.005 0.000 0.276 12 L C 0.600 177.626 176.870 0.260 0.000 1.014 12 L CA -0.746 54.149 54.840 0.091 0.000 0.815 12 L CB 1.639 43.681 42.059 -0.028 0.000 1.268 12 L HN 0.586 nan 8.230 nan 0.000 0.428 13 E N 1.362 121.703 120.200 0.235 0.000 2.819 13 E HA 0.675 5.028 4.350 0.005 0.000 0.241 13 E C -1.349 175.396 176.600 0.242 0.000 0.987 13 E CA -0.599 55.932 56.400 0.219 0.000 1.024 13 E CB 1.286 31.040 29.700 0.090 0.000 1.448 13 E HN 0.331 nan 8.360 nan 0.000 0.484 14 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758