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 1kl8_1_B DATA FIRST_RESID 178 DATA SEQUENCE IPGKRTESFY ECCKEPYPD 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 178 I HA 0.000 4.175 4.170 0.008 0.000 0.288 178 I C 0.000 176.123 176.117 0.009 0.000 1.063 178 I CA 0.000 61.305 61.300 0.008 0.000 1.566 178 I CB 0.000 38.004 38.000 0.007 0.000 1.214 179 P HA 0.096 4.524 4.420 0.013 0.000 0.264 179 P C -0.126 177.182 177.300 0.014 0.000 1.236 179 P CA -0.033 63.075 63.100 0.013 0.000 0.811 179 P CB 0.155 31.864 31.700 0.014 0.000 0.840 180 G N 3.025 111.834 108.800 0.014 0.000 2.433 180 G HA2 -0.349 3.618 3.960 0.012 0.000 0.216 180 G HA3 -0.349 3.619 3.960 0.014 0.000 0.216 180 G C -0.956 173.954 174.900 0.017 0.000 1.186 180 G CA 0.339 45.448 45.100 0.014 0.000 0.779 180 G HN 0.646 8.944 8.290 0.014 0.000 0.543 181 K N -2.168 118.244 120.400 0.021 0.000 7.076 181 K HA -0.258 4.080 4.320 0.031 0.000 0.747 181 K C -0.586 176.030 176.600 0.027 0.000 2.505 181 K CA 0.409 56.712 56.287 0.027 0.000 1.814 181 K CB -0.353 32.163 32.500 0.027 0.000 2.142 181 K HN 0.051 8.314 8.250 0.021 0.000 0.274 182 R N 2.892 123.412 120.500 0.034 0.000 2.650 182 R HA 0.229 4.582 4.340 0.021 0.000 0.232 182 R C 0.212 176.528 176.300 0.026 0.000 1.247 182 R CA -1.010 55.108 56.100 0.029 0.000 1.061 182 R CB 0.459 30.780 30.300 0.036 0.000 1.279 182 R HN 0.238 8.532 8.270 0.041 0.000 0.549 183 T N 1.376 115.940 114.554 0.017 0.000 3.273 183 T HA 0.082 4.443 4.350 0.019 0.000 0.242 183 T C -1.195 173.514 174.700 0.015 0.000 1.228 183 T CA -0.214 61.893 62.100 0.012 0.000 1.173 183 T CB 0.147 69.014 68.868 -0.003 0.000 1.134 183 T HN -0.215 8.033 8.240 0.012 0.000 0.635 184 E N 2.090 122.319 120.200 0.047 0.000 2.608 184 E HA -0.104 4.300 4.350 0.090 0.000 0.259 184 E C -1.143 175.507 176.600 0.083 0.000 0.951 184 E CA 1.351 57.803 56.400 0.086 0.000 0.945 184 E CB 0.561 30.337 29.700 0.126 0.000 0.916 184 E HN 0.252 8.549 8.360 0.051 0.094 0.477 185 S N 2.206 117.945 115.700 0.066 0.000 2.677 185 S HA 0.148 4.668 4.470 0.083 0.000 0.290 185 S C -1.150 173.596 174.600 0.243 0.000 1.124 185 S CA -0.965 57.279 58.200 0.072 0.000 1.017 185 S CB 0.992 64.140 63.200 -0.086 0.000 1.215 185 S HN -0.160 8.195 8.310 0.075 0.000 0.524 186 F N -1.006 118.975 119.950 0.052 0.000 2.368 186 F HA 0.112 4.736 4.527 0.162 0.000 0.315 186 F C -0.240 175.678 175.800 0.197 0.000 1.145 186 F CA -0.070 58.004 58.000 0.123 0.000 1.095 186 F CB 1.048 40.094 39.000 0.076 0.000 1.286 186 F HN -0.133 8.310 8.300 0.239 0.000 0.530 187 Y N 1.188 121.127 120.300 -0.603 0.000 3.175 187 Y HA 0.092 4.619 4.550 -0.039 0.000 0.313 187 Y C -0.050 175.547 175.900 -0.505 0.000 1.525 187 Y CA -1.225 56.651 58.100 -0.373 0.000 0.992 187 Y CB 1.836 40.123 38.460 -0.287 0.000 1.347 187 Y HN -0.582 6.697 8.280 -1.667 0.000 0.691 188 E N -0.752 119.463 120.200 0.024 0.000 2.130 188 E HA -0.234 4.149 4.350 0.055 0.000 0.196 188 E C -0.095 176.445 176.600 -0.099 0.000 0.998 188 E CA 2.737 59.117 56.400 -0.034 0.000 0.806 188 E CB 0.341 30.037 29.700 -0.008 0.000 0.738 188 E HN 0.124 8.620 8.360 0.227 0.000 0.459 189 C N -6.445 112.655 119.300 -0.332 0.000 5.193 189 C HA 0.157 4.776 4.460 0.264 0.000 0.424 189 C C -1.647 173.289 174.990 -0.089 0.000 0.854 189 C CA 0.260 59.237 59.018 -0.069 0.000 2.417 189 C CB 0.635 28.410 27.740 0.059 0.000 2.757 189 C HN -0.259 7.608 8.230 -0.523 0.049 0.362 190 C N -1.235 117.943 119.300 -0.203 0.000 3.367 190 C HA 0.258 4.735 4.460 0.028 0.000 0.314 190 C C -0.023 174.887 174.990 -0.134 0.000 2.460 190 C CA 0.007 58.984 59.018 -0.069 0.000 1.352 190 C CB 0.178 27.911 27.740 -0.011 0.000 2.457 190 C HN -0.053 8.019 8.230 -0.264 0.000 0.531 191 K N 1.540 121.814 120.400 -0.209 0.000 2.551 191 K HA -0.043 4.122 4.320 -0.259 0.000 0.204 191 K C -0.175 176.379 176.600 -0.076 0.000 1.033 191 K CA 0.410 56.560 56.287 -0.229 0.000 1.187 191 K CB -0.180 32.046 32.500 -0.456 0.000 0.900 191 K HN 0.143 8.230 8.250 -0.271 0.000 0.499 192 E N -4.133 116.061 120.200 -0.010 0.000 3.274 192 E HA -0.263 4.120 4.350 0.055 0.000 0.236 192 E C -2.238 174.420 176.600 0.096 0.000 1.402 192 E CA 0.774 57.197 56.400 0.038 0.000 2.003 192 E CB -2.841 26.861 29.700 0.004 0.000 2.069 192 E HN -0.317 7.919 8.360 -0.016 0.114 0.527 193 P HA 0.067 4.586 4.420 0.165 0.000 0.268 193 P C -0.898 176.505 177.300 0.173 0.000 1.485 193 P CA -0.457 62.724 63.100 0.135 0.000 1.102 193 P CB -0.922 30.836 31.700 0.097 0.000 1.501 194 Y N 6.121 126.497 120.300 0.127 0.000 2.362 194 Y HA -0.480 4.290 4.550 0.367 0.000 0.206 194 Y C -1.433 174.550 175.900 0.137 0.000 1.341 194 Y CA 2.747 60.959 58.100 0.188 0.000 0.910 194 Y CB -2.242 36.259 38.460 0.068 0.000 0.696 194 Y HN -0.367 8.042 8.280 0.280 0.038 0.560 195 P HA -0.208 4.346 4.420 0.223 0.000 0.264 195 P C -0.475 176.879 177.300 0.090 0.000 1.236 195 P CA 0.561 63.788 63.100 0.212 0.000 0.811 195 P CB -0.921 30.896 31.700 0.195 0.000 0.840 196 D N 0.000 120.421 120.400 0.036 0.000 6.856 196 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 196 D CA 0.000 54.005 54.000 0.009 0.000 0.868 196 D CB 0.000 40.813 40.800 0.021 0.000 0.688 196 D HN 0.000 8.385 8.370 0.026 0.000 0.683