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 1cqt_1_I DATA FIRST_RESID 300 DATA SEQUENCE ARPYQGVRVK EPVKELLRRK RG 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 300 A HA 0.000 nan 4.320 nan 0.000 0.244 300 A C 0.000 177.594 177.584 0.016 0.000 1.274 300 A CA 0.000 52.043 52.037 0.010 0.000 0.836 300 A CB 0.000 19.006 19.000 0.009 0.000 0.831 301 R N 1.973 122.480 120.500 0.011 0.000 2.501 301 R HA 0.350 4.690 4.340 -0.001 0.000 0.319 301 R C -0.438 175.888 176.300 0.044 0.000 0.913 301 R CA 0.375 56.485 56.100 0.017 0.000 1.104 301 R CB -1.203 29.092 30.300 -0.008 0.000 0.901 301 R HN 0.480 nan 8.270 nan 0.000 0.407 302 P HA -0.141 nan 4.420 nan 0.000 0.226 302 P C -0.415 176.990 177.300 0.175 0.000 1.153 302 P CA 0.580 63.732 63.100 0.088 0.000 0.777 302 P CB 0.119 31.854 31.700 0.059 0.000 0.794 303 Y N 0.063 120.363 120.300 -0.000 0.000 3.118 303 Y HA -0.164 4.386 4.550 -0.000 0.000 0.165 303 Y C -0.512 175.388 175.900 -0.000 0.000 1.991 303 Y CA -0.843 57.257 58.100 -0.000 0.000 1.225 303 Y CB -2.852 35.608 38.460 -0.000 0.000 1.617 303 Y HN 0.193 nan 8.280 nan 0.000 0.401 304 Q N 1.853 121.829 119.800 0.293 0.000 2.283 304 Q HA 0.407 4.747 4.340 -0.001 0.000 0.301 304 Q C 0.992 177.169 176.000 0.294 0.000 1.063 304 Q CA 1.416 57.329 55.803 0.184 0.000 0.952 304 Q CB 0.489 29.291 28.738 0.106 0.000 1.166 304 Q HN 1.062 nan 8.270 nan 0.000 0.381 305 G N 0.244 109.125 108.800 0.134 0.000 2.592 305 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.685 305 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.685 305 G C -1.046 173.770 174.900 -0.139 0.000 1.278 305 G CA -1.047 44.118 45.100 0.108 0.000 0.822 305 G HN 0.455 nan 8.290 nan 0.000 0.652 306 V N 2.317 122.181 119.914 -0.084 0.000 2.644 306 V HA 0.752 4.872 4.120 -0.001 0.000 0.295 306 V C 0.859 176.874 176.094 -0.132 0.000 1.053 306 V CA -0.519 61.702 62.300 -0.131 0.000 0.987 306 V CB 1.645 33.433 31.823 -0.059 0.000 1.006 306 V HN 0.836 nan 8.190 nan 0.000 0.472 307 R N 1.659 122.069 120.500 -0.149 0.000 2.832 307 R HA 0.674 5.013 4.340 -0.001 0.000 0.271 307 R C -1.405 174.865 176.300 -0.049 0.000 0.996 307 R CA -0.922 55.122 56.100 -0.094 0.000 0.977 307 R CB 2.169 32.391 30.300 -0.129 0.000 1.168 307 R HN 0.478 nan 8.270 nan 0.000 0.482 308 V N 3.093 122.994 119.914 -0.021 0.000 2.488 308 V HA 0.103 4.222 4.120 -0.001 0.000 0.277 308 V C 0.223 176.308 176.094 -0.016 0.000 1.046 308 V CA -0.329 61.963 62.300 -0.013 0.000 0.986 308 V CB 0.815 32.638 31.823 -0.001 0.000 0.989 308 V HN 0.444 nan 8.190 nan 0.000 0.475 309 K N 3.864 124.253 120.400 -0.018 0.000 2.297 309 K HA 0.282 4.601 4.320 -0.001 0.000 0.286 309 K C 0.456 177.050 176.600 -0.009 0.000 1.053 309 K CA -0.089 56.188 56.287 -0.016 0.000 0.940 309 K CB 0.463 32.952 32.500 -0.019 0.000 1.019 309 K HN 0.790 nan 8.250 nan 0.000 0.475 310 E N 0.936 121.132 120.200 -0.007 0.000 2.252 310 E HA -0.167 4.183 4.350 -0.001 0.000 0.199 310 E C -2.154 174.445 176.600 -0.001 0.000 1.352 310 E CA -0.062 56.336 56.400 -0.003 0.000 0.682 310 E CB -1.262 28.436 29.700 -0.004 0.000 1.142 310 E HN 0.450 nan 8.360 nan 0.000 0.367 311 P HA 0.003 nan 4.420 nan 0.000 0.271 311 P C 1.212 178.514 177.300 0.004 0.000 1.216 311 P CA -0.166 62.936 63.100 0.004 0.000 0.776 311 P CB 1.298 33.003 31.700 0.007 0.000 0.881 312 V N 3.025 122.941 119.914 0.003 0.000 2.546 312 V HA -0.273 3.846 4.120 -0.001 0.000 0.254 312 V C 2.654 178.750 176.094 0.004 0.000 1.076 312 V CA 2.158 64.460 62.300 0.003 0.000 1.087 312 V CB -1.355 30.470 31.823 0.003 0.000 0.674 312 V HN 0.721 nan 8.190 nan 0.000 0.470 313 K N 0.610 121.013 120.400 0.006 0.000 1.991 313 K HA -0.273 4.047 4.320 -0.001 0.000 0.212 313 K C 2.266 178.870 176.600 0.006 0.000 1.049 313 K CA 2.240 58.531 56.287 0.007 0.000 0.932 313 K CB -0.198 32.307 32.500 0.009 0.000 0.717 313 K HN 0.537 nan 8.250 nan 0.000 0.441 314 E N 0.369 120.573 120.200 0.007 0.000 2.208 314 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 314 E C 2.086 178.688 176.600 0.004 0.000 0.988 314 E CA 0.447 56.851 56.400 0.006 0.000 0.828 314 E CB 0.058 29.762 29.700 0.007 0.000 0.763 314 E HN 0.341 nan 8.360 nan 0.000 0.478 315 L N 0.439 121.664 121.223 0.003 0.000 2.191 315 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 315 L C 2.262 179.133 176.870 0.002 0.000 1.103 315 L CA 0.642 55.483 54.840 0.002 0.000 0.769 315 L CB -0.155 41.905 42.059 0.001 0.000 0.908 315 L HN 0.281 nan 8.230 nan 0.000 0.438 316 L N -0.327 120.898 121.223 0.003 0.000 2.034 316 L HA -0.149 4.191 4.340 -0.001 0.000 0.203 316 L C 2.739 179.611 176.870 0.003 0.000 1.074 316 L CA 1.062 55.904 54.840 0.003 0.000 0.748 316 L CB -0.410 41.651 42.059 0.003 0.000 0.905 316 L HN 0.289 nan 8.230 nan 0.000 0.439 317 R N 0.239 120.741 120.500 0.004 0.000 2.303 317 R HA -0.212 4.127 4.340 -0.001 0.000 0.225 317 R C 2.101 178.403 176.300 0.003 0.000 1.114 317 R CA 1.381 57.483 56.100 0.004 0.000 1.007 317 R CB -0.372 29.931 30.300 0.005 0.000 0.861 317 R HN 0.302 nan 8.270 nan 0.000 0.471 318 R N 1.215 121.717 120.500 0.003 0.000 2.064 318 R HA 0.018 4.357 4.340 -0.001 0.000 0.221 318 R C 1.254 177.555 176.300 0.002 0.000 1.136 318 R CA 0.916 57.017 56.100 0.002 0.000 0.980 318 R CB 0.064 30.365 30.300 0.002 0.000 0.876 318 R HN 0.094 nan 8.270 nan 0.000 0.437 319 K N 0.600 121.001 120.400 0.002 0.000 2.968 319 K HA 0.049 4.369 4.320 -0.001 0.000 0.249 319 K C 0.517 177.118 176.600 0.001 0.000 1.062 319 K CA 0.151 56.439 56.287 0.001 0.000 1.215 319 K CB 0.221 32.722 32.500 0.001 0.000 1.097 319 K HN 0.159 nan 8.250 nan 0.000 0.462 320 R N -1.585 118.916 120.500 0.002 0.000 2.646 320 R HA 0.188 4.527 4.340 -0.001 0.000 0.226 320 R C 0.134 176.435 176.300 0.002 0.000 0.928 320 R CA 0.189 56.290 56.100 0.002 0.000 1.010 320 R CB 1.686 31.988 30.300 0.002 0.000 1.516 320 R HN 0.294 nan 8.270 nan 0.000 0.621 321 G N 0.000 108.801 108.800 0.002 0.000 5.446 321 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 321 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 321 G CA 0.000 45.101 45.100 0.002 0.000 0.502 321 G HN 0.000 nan 8.290 nan 0.000 0.925