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 1cm1_1_B DATA FIRST_RESID 293 DATA SEQUENCE FNARRKLKGA ILTTMLAT 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 293 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 293 F C 0.000 175.800 175.800 -0.000 0.000 0.967 293 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 293 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 294 N N 4.486 122.797 118.700 -0.648 0.000 2.524 294 N HA 0.526 5.266 4.740 0.000 0.000 0.261 294 N C 0.343 175.329 175.510 -0.873 0.000 0.998 294 N CA 0.589 53.322 53.050 -0.530 0.000 0.915 294 N CB 2.104 40.426 38.487 -0.275 0.000 1.187 294 N HN 0.846 nan 8.380 nan 0.000 0.507 295 A N 3.935 126.307 122.820 -0.746 0.000 1.877 295 A HA -0.171 4.149 4.320 0.000 0.000 0.216 295 A C 2.088 179.534 177.584 -0.229 0.000 1.186 295 A CA 1.293 53.048 52.037 -0.470 0.000 0.620 295 A CB -0.303 18.681 19.000 -0.026 0.000 0.822 295 A HN 0.775 nan 8.150 nan 0.000 0.443 296 R N -0.602 119.803 120.500 -0.159 0.000 2.096 296 R HA -0.085 4.255 4.340 0.000 0.000 0.235 296 R C 2.235 178.473 176.300 -0.104 0.000 1.127 296 R CA 1.725 57.767 56.100 -0.096 0.000 0.968 296 R CB -0.236 30.022 30.300 -0.069 0.000 0.861 296 R HN 0.477 nan 8.270 nan 0.000 0.440 297 R N -0.239 120.174 120.500 -0.144 0.000 2.127 297 R HA 0.056 4.396 4.340 0.000 0.000 0.217 297 R C 2.118 178.350 176.300 -0.113 0.000 1.074 297 R CA 0.723 56.753 56.100 -0.116 0.000 0.991 297 R CB 0.085 30.315 30.300 -0.117 0.000 0.895 297 R HN 0.042 nan 8.270 nan 0.000 0.450 298 K N 0.691 120.988 120.400 -0.171 0.000 2.097 298 K HA -0.124 4.196 4.320 0.000 0.000 0.205 298 K C 1.964 178.540 176.600 -0.040 0.000 1.050 298 K CA 0.928 57.152 56.287 -0.105 0.000 0.938 298 K CB -0.211 32.207 32.500 -0.137 0.000 0.718 298 K HN 0.093 nan 8.250 nan 0.000 0.442 299 L N 1.700 122.897 121.223 -0.043 0.000 2.023 299 L HA -0.103 4.237 4.340 0.000 0.000 0.205 299 L C 1.841 178.703 176.870 -0.014 0.000 1.073 299 L CA 1.851 56.685 54.840 -0.010 0.000 0.745 299 L CB -0.327 41.730 42.059 -0.004 0.000 0.900 299 L HN -0.043 nan 8.230 nan 0.000 0.435 300 K N -0.533 119.851 120.400 -0.026 0.000 2.283 300 K HA -0.016 4.304 4.320 0.000 0.000 0.202 300 K C 1.946 178.535 176.600 -0.018 0.000 1.048 300 K CA 0.894 57.168 56.287 -0.021 0.000 0.948 300 K CB -0.506 31.979 32.500 -0.026 0.000 0.742 300 K HN 0.562 nan 8.250 nan 0.000 0.458 301 G N 1.142 109.928 108.800 -0.023 0.000 2.402 301 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 301 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 301 G C 1.588 176.483 174.900 -0.007 0.000 1.162 301 G CA 0.790 45.880 45.100 -0.017 0.000 0.777 301 G HN 0.330 nan 8.290 nan 0.000 0.539 302 A N 0.522 123.340 122.820 -0.002 0.000 1.968 302 A HA 0.182 4.502 4.320 0.000 0.000 0.217 302 A C 2.345 179.931 177.584 0.004 0.000 1.169 302 A CA 0.883 52.923 52.037 0.005 0.000 0.638 302 A CB -0.250 18.759 19.000 0.013 0.000 0.812 302 A HN 0.368 nan 8.150 nan 0.000 0.446 303 I N -0.934 119.636 120.570 0.001 0.000 2.353 303 I HA -0.175 3.995 4.170 0.000 0.000 0.248 303 I C 2.239 178.355 176.117 -0.001 0.000 1.119 303 I CA 0.573 61.873 61.300 0.001 0.000 1.417 303 I CB -0.189 37.811 38.000 -0.001 0.000 1.078 303 I HN 0.225 nan 8.210 nan 0.000 0.421 304 L N 0.460 121.681 121.223 -0.003 0.000 2.056 304 L HA -0.160 4.180 4.340 0.000 0.000 0.207 304 L C 2.584 179.452 176.870 -0.002 0.000 1.078 304 L CA 2.031 56.869 54.840 -0.004 0.000 0.749 304 L CB -1.136 40.920 42.059 -0.006 0.000 0.901 304 L HN 0.183 nan 8.230 nan 0.000 0.433 305 T N -1.327 113.226 114.554 -0.001 0.000 2.746 305 T HA -0.187 4.163 4.350 0.000 0.000 0.267 305 T C 1.775 176.476 174.700 0.002 0.000 1.039 305 T CA 1.940 64.040 62.100 0.001 0.000 1.142 305 T CB -0.434 68.435 68.868 0.002 0.000 0.866 305 T HN 0.605 nan 8.240 nan 0.000 0.444 306 T N 0.217 114.772 114.554 0.002 0.000 2.904 306 T HA 0.080 4.430 4.350 0.000 0.000 0.267 306 T C 2.049 176.750 174.700 0.002 0.000 1.059 306 T CA 0.649 62.751 62.100 0.003 0.000 1.137 306 T CB -0.421 68.449 68.868 0.004 0.000 0.879 306 T HN 0.207 nan 8.240 nan 0.000 0.467 307 M N 0.479 120.080 119.600 0.001 0.000 2.086 307 M HA 0.078 4.558 4.480 0.000 0.000 0.261 307 M C 2.272 178.572 176.300 -0.000 0.000 1.067 307 M CA 1.629 56.929 55.300 0.000 0.000 1.116 307 M CB -0.419 32.181 32.600 -0.001 0.000 1.348 307 M HN 0.276 nan 8.290 nan 0.000 0.407 308 L N -0.795 120.428 121.223 -0.000 0.000 2.109 308 L HA -0.104 4.236 4.340 0.000 0.000 0.207 308 L C 2.619 179.489 176.870 0.000 0.000 1.086 308 L CA 0.970 55.810 54.840 -0.000 0.000 0.760 308 L CB -0.731 41.328 42.059 -0.001 0.000 0.910 308 L HN 0.264 nan 8.230 nan 0.000 0.437 309 A N -0.636 122.184 122.820 0.001 0.000 2.121 309 A HA -0.043 4.277 4.320 0.000 0.000 0.218 309 A C 1.339 178.923 177.584 0.001 0.000 1.154 309 A CA 1.473 53.510 52.037 0.001 0.000 0.679 309 A CB -0.706 18.295 19.000 0.002 0.000 0.795 309 A HN 0.488 nan 8.150 nan 0.000 0.458 310 T N 0.000 114.555 114.554 0.001 0.000 0.000 310 T HA 0.000 4.350 4.350 0.000 0.000 0.000 310 T CA 0.000 62.101 62.100 0.001 0.000 0.000 310 T CB 0.000 68.869 68.868 0.001 0.000 0.000 310 T HN 0.000 nan 8.240 nan 0.000 0.000