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 2o8m_1_D DATA FIRST_RESID 220 DATA SEQUENCE KGCVVIVGRI VLSGKPAI 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 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K C 0.000 176.600 176.600 -0.000 0.000 0.988 220 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 220 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 221 G N 1.115 109.915 108.800 -0.000 0.000 2.448 221 G HA2 0.381 4.341 3.960 -0.000 0.000 0.285 221 G HA3 0.381 4.341 3.960 -0.000 0.000 0.285 221 G C -0.347 174.553 174.900 -0.000 0.000 1.176 221 G CA -0.504 44.596 45.100 -0.000 0.000 0.852 221 G HN 0.635 8.925 8.290 -0.000 0.000 0.530 222 C N 0.147 119.447 119.300 -0.000 0.000 2.500 222 C HA 0.415 4.875 4.460 -0.000 0.000 0.367 222 C C 0.840 175.830 174.990 -0.000 0.000 1.283 222 C CA -0.420 58.598 59.018 -0.000 0.000 2.456 222 C CB 0.867 28.607 27.740 -0.000 0.000 2.457 222 C HN 0.469 8.699 8.230 -0.000 0.000 0.632 223 V N 4.075 123.989 119.914 -0.000 0.000 2.488 223 V HA 0.346 4.466 4.120 -0.000 0.000 0.277 223 V C 0.224 176.318 176.094 -0.000 0.000 1.046 223 V CA 0.089 62.389 62.300 -0.000 0.000 0.986 223 V CB 1.155 32.978 31.823 -0.000 0.000 0.989 223 V HN 0.731 8.921 8.190 -0.000 0.000 0.475 224 V N 4.605 124.519 119.914 -0.000 0.000 2.581 224 V HA 0.644 4.764 4.120 -0.000 0.000 0.303 224 V C -0.273 175.821 176.094 -0.000 0.000 1.041 224 V CA -0.819 61.481 62.300 -0.000 0.000 0.907 224 V CB 1.741 33.564 31.823 -0.000 0.000 0.994 224 V HN 0.635 8.825 8.190 -0.000 0.000 0.442 225 I N 4.638 125.208 120.570 -0.000 0.000 2.337 225 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 225 I C 1.025 177.142 176.117 -0.000 0.000 1.046 225 I CA -0.233 61.067 61.300 -0.000 0.000 1.324 225 I CB 1.732 39.732 38.000 -0.000 0.000 1.409 225 I HN 0.760 8.970 8.210 -0.000 0.000 0.494 226 V N 2.629 122.543 119.914 -0.000 0.000 3.643 226 V HA 0.635 4.755 4.120 -0.000 0.000 0.280 226 V C 0.623 176.717 176.094 -0.000 0.000 1.351 226 V CA 0.365 62.665 62.300 -0.000 0.000 1.073 226 V CB -0.134 31.689 31.823 -0.000 0.000 0.863 226 V HN 0.809 8.999 8.190 -0.000 0.000 0.436 227 G N -0.005 108.795 108.800 -0.000 0.000 2.506 227 G HA2 0.678 4.638 3.960 -0.000 0.000 0.292 227 G HA3 0.678 4.638 3.960 -0.000 0.000 0.292 227 G C -1.659 173.241 174.900 -0.000 0.000 1.425 227 G CA -1.132 43.968 45.100 -0.000 0.000 0.788 227 G HN 0.244 8.534 8.290 -0.000 0.000 0.490 228 R N -0.949 119.551 120.500 -0.000 0.000 2.698 228 R HA 0.649 4.989 4.340 -0.000 0.000 0.275 228 R C -1.246 175.054 176.300 -0.000 0.000 1.001 228 R CA -0.813 55.287 56.100 -0.000 0.000 0.896 228 R CB 2.672 32.972 30.300 -0.000 0.000 1.218 228 R HN 0.408 8.678 8.270 -0.000 0.000 0.462 229 I N 1.664 122.234 120.570 -0.000 0.000 2.465 229 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 229 I C -0.716 175.401 176.117 -0.000 0.000 1.014 229 I CA -1.064 60.236 61.300 -0.000 0.000 1.093 229 I CB 2.346 40.346 38.000 -0.000 0.000 1.267 229 I HN 0.225 8.435 8.210 -0.000 0.000 0.431 230 V N 7.441 127.355 119.914 -0.000 0.000 2.347 230 V HA 0.301 4.421 4.120 -0.000 0.000 0.280 230 V C 0.833 176.927 176.094 -0.000 0.000 1.021 230 V CA -0.222 62.078 62.300 -0.000 0.000 0.847 230 V CB 1.364 33.187 31.823 -0.000 0.000 0.990 230 V HN 0.736 8.926 8.190 -0.000 0.000 0.444 231 L N 4.719 125.942 121.223 -0.000 0.000 2.127 231 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 231 L C 2.466 179.336 176.870 -0.000 0.000 1.089 231 L CA 1.894 56.734 54.840 -0.000 0.000 0.757 231 L CB -0.461 41.598 42.059 -0.000 0.000 0.899 231 L HN 0.901 9.131 8.230 -0.000 0.000 0.434 232 S N -0.816 114.884 115.700 -0.000 0.000 2.527 232 S HA 0.088 4.558 4.470 -0.000 0.000 0.222 232 S C 1.626 176.226 174.600 -0.000 0.000 0.985 232 S CA 0.462 58.663 58.200 -0.000 0.000 0.921 232 S CB 0.286 63.486 63.200 -0.000 0.000 0.772 232 S HN 0.556 8.866 8.310 -0.000 0.000 0.529 233 G N 1.409 110.209 108.800 -0.000 0.000 2.159 233 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 233 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 233 G C -0.010 174.890 174.900 -0.000 0.000 0.977 233 G CA 0.248 45.348 45.100 -0.000 0.000 0.652 233 G HN 0.746 9.036 8.290 -0.000 0.000 0.531 234 K N 1.701 122.101 120.400 -0.000 0.000 2.473 234 K HA 0.242 4.562 4.320 -0.000 0.000 0.277 234 K C -1.222 175.378 176.600 -0.000 0.000 1.052 234 K CA -0.258 56.029 56.287 -0.000 0.000 1.114 234 K CB 0.476 32.976 32.500 -0.000 0.000 0.869 234 K HN 0.284 8.534 8.250 -0.000 0.000 0.481 235 P HA 0.192 4.612 4.420 -0.000 0.000 0.281 235 P C -1.266 176.034 177.300 -0.000 0.000 1.264 235 P CA -0.736 62.364 63.100 -0.000 0.000 0.824 235 P CB 1.117 32.817 31.700 -0.000 0.000 1.092 236 A N 0.115 122.935 122.820 -0.000 0.000 2.511 236 A HA 0.508 4.828 4.320 -0.000 0.000 0.242 236 A C 0.493 178.077 177.584 -0.000 0.000 1.069 236 A CA 0.865 52.902 52.037 -0.000 0.000 0.763 236 A CB -1.125 17.875 19.000 -0.000 0.000 1.001 236 A HN 0.879 9.029 8.150 -0.000 0.000 0.498 237 I N 0.000 120.570 120.570 -0.000 0.000 0.000 237 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 237 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 237 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 237 I HN 0.000 8.210 8.210 -0.000 0.000 0.000