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 1kc4_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 4.165 4.170 -0.008 0.000 0.288 178 I C 0.000 176.110 176.117 -0.011 0.000 1.063 178 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 178 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 179 P HA 0.158 4.568 4.420 -0.016 0.000 0.260 179 P C -1.149 176.144 177.300 -0.013 0.000 1.185 179 P CA -0.120 62.972 63.100 -0.013 0.000 0.763 179 P CB 0.613 32.306 31.700 -0.010 0.000 0.776 180 G N 0.924 109.714 108.800 -0.016 0.000 4.765 180 G HA2 0.049 4.002 3.960 -0.013 0.000 0.276 180 G HA3 0.049 4.000 3.960 -0.015 0.000 0.276 180 G C -0.785 174.104 174.900 -0.020 0.000 0.986 180 G CA -0.101 44.989 45.100 -0.016 0.000 0.755 180 G HN 0.229 8.507 8.290 -0.020 0.000 0.391 181 K N -0.393 119.993 120.400 -0.024 0.000 2.834 181 K HA 0.197 4.502 4.320 -0.025 0.000 0.259 181 K C -1.355 175.227 176.600 -0.030 0.000 1.158 181 K CA -0.280 55.989 56.287 -0.030 0.000 1.068 181 K CB 1.237 33.711 32.500 -0.043 0.000 1.324 181 K HN -0.647 7.589 8.250 -0.022 0.000 0.552 182 R N 1.118 121.607 120.500 -0.018 0.000 2.816 182 R HA 0.196 4.527 4.340 -0.015 0.000 0.382 182 R C -0.844 175.456 176.300 -0.000 0.000 1.140 182 R CA -0.619 55.474 56.100 -0.010 0.000 1.050 182 R CB -0.044 30.254 30.300 -0.004 0.000 1.396 182 R HN 0.034 8.295 8.270 -0.015 0.000 0.583 183 T N -0.848 113.703 114.554 -0.004 0.000 3.588 183 T HA 0.177 4.541 4.350 0.023 0.000 0.253 183 T C -0.911 173.794 174.700 0.008 0.000 0.887 183 T CA -0.155 61.950 62.100 0.010 0.000 1.582 183 T CB 0.648 69.520 68.868 0.007 0.000 0.810 183 T HN -0.281 7.888 8.240 -0.017 0.061 0.598 184 E N 2.711 122.918 120.200 0.011 0.000 2.175 184 E HA 0.255 4.601 4.350 -0.007 0.000 0.193 184 E C -0.829 175.823 176.600 0.087 0.000 0.962 184 E CA 0.429 56.829 56.400 0.001 0.000 0.981 184 E CB 1.292 30.929 29.700 -0.104 0.000 1.093 184 E HN 0.608 8.981 8.360 0.020 0.000 0.483 185 S N -2.618 113.188 115.700 0.178 0.000 2.724 185 S HA 0.189 4.797 4.470 0.230 0.000 0.278 185 S C -2.462 172.383 174.600 0.408 0.000 1.190 185 S CA -0.292 58.091 58.200 0.304 0.000 0.860 185 S CB 1.871 65.318 63.200 0.412 0.000 1.206 185 S HN -0.471 7.929 8.310 0.150 0.000 0.507 186 F N -0.123 119.950 119.950 0.206 0.000 2.509 186 F HA 0.255 4.875 4.527 0.155 0.000 0.334 186 F C -1.004 174.943 175.800 0.245 0.000 1.060 186 F CA -1.960 56.142 58.000 0.171 0.000 0.997 186 F CB 2.005 41.066 39.000 0.102 0.000 1.271 186 F HN -0.138 8.420 8.300 0.431 0.000 0.488 187 Y N 1.655 121.372 120.300 -0.971 0.000 3.300 187 Y HA 0.199 4.401 4.550 -0.580 0.000 0.297 187 Y C 0.371 175.732 175.900 -0.898 0.000 1.747 187 Y CA -0.935 56.696 58.100 -0.781 0.000 0.937 187 Y CB 1.167 39.299 38.460 -0.546 0.000 1.377 187 Y HN -0.170 7.056 8.280 -1.757 0.000 0.662 188 E N -1.202 118.709 120.200 -0.481 0.000 2.267 188 E HA -0.204 3.968 4.350 -0.297 0.000 0.197 188 E C -0.113 176.312 176.600 -0.292 0.000 0.998 188 E CA 2.366 58.563 56.400 -0.339 0.000 0.830 188 E CB 0.409 29.979 29.700 -0.217 0.000 0.751 188 E HN 0.230 8.382 8.360 -0.346 0.000 0.491 189 C N -8.101 110.891 119.300 -0.513 0.000 5.915 189 C HA 0.064 4.811 4.460 0.479 0.000 0.292 189 C C -1.376 173.791 174.990 0.295 0.000 0.962 189 C CA 0.254 59.291 59.018 0.031 0.000 2.273 189 C CB -0.107 27.693 27.740 0.100 0.000 1.809 189 C HN -0.204 7.537 8.230 -0.745 0.042 0.401 190 C N -1.284 118.019 119.300 0.005 0.000 3.613 190 C HA 0.289 4.968 4.460 0.366 0.000 0.277 190 C C -0.269 174.786 174.990 0.108 0.000 2.235 190 C CA -0.340 58.784 59.018 0.176 0.000 1.657 190 C CB -0.056 27.751 27.740 0.111 0.000 3.412 190 C HN -0.180 7.949 8.230 -0.168 0.000 0.432 191 K N 3.375 123.779 120.400 0.007 0.000 2.758 191 K HA 0.017 4.346 4.320 0.015 0.000 0.250 191 K C 0.595 177.259 176.600 0.107 0.000 1.268 191 K CA -1.689 54.600 56.287 0.003 0.000 1.228 191 K CB -2.585 29.840 32.500 -0.126 0.000 1.715 191 K HN 0.481 8.613 8.250 -0.198 0.000 0.334 192 E N 2.415 122.716 120.200 0.168 0.000 2.149 192 E HA -0.341 4.167 4.350 0.263 0.000 0.215 192 E C -0.951 175.722 176.600 0.123 0.000 1.055 192 E CA 5.153 61.658 56.400 0.175 0.000 0.870 192 E CB -1.279 28.484 29.700 0.105 0.000 0.764 192 E HN -0.319 8.067 8.360 0.152 0.065 0.463 193 P HA 0.072 4.498 4.420 0.011 0.000 0.266 193 P C -0.505 176.769 177.300 -0.043 0.000 1.561 193 P CA -1.696 61.406 63.100 0.004 0.000 1.089 193 P CB -0.156 31.534 31.700 -0.018 0.000 1.534 194 Y N 2.266 122.431 120.300 -0.224 0.000 2.279 194 Y HA -0.460 3.592 4.550 -0.831 0.000 0.232 194 Y C -1.695 173.925 175.900 -0.466 0.000 1.114 194 Y CA 1.017 58.778 58.100 -0.565 0.000 1.434 194 Y CB -3.594 34.558 38.460 -0.513 0.000 0.568 194 Y HN 0.599 8.698 8.280 0.052 0.212 0.648 195 P HA -0.285 3.811 4.420 -0.540 0.000 0.257 195 P C -1.169 176.001 177.300 -0.218 0.000 1.227 195 P CA 1.116 63.899 63.100 -0.528 0.000 0.981 195 P CB -1.379 29.994 31.700 -0.546 0.000 1.044 196 D N 0.000 120.325 120.400 -0.125 0.000 6.856 196 D HA 0.000 4.616 4.640 -0.040 0.000 0.175 196 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 196 D CB 0.000 40.761 40.800 -0.066 0.000 0.688 196 D HN 0.000 8.311 8.370 -0.098 0.000 0.683