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 1kg0_1_D DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.227 177.300 -0.122 0.000 1.155 306 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 306 P CB 0.000 31.613 31.700 -0.146 0.000 0.726 307 K N 0.889 121.219 120.400 -0.116 0.000 2.270 307 K HA 0.515 4.835 4.320 -0.000 0.000 0.255 307 K C -1.004 175.536 176.600 -0.100 0.000 0.936 307 K CA -0.620 55.621 56.287 -0.076 0.000 0.809 307 K CB 1.621 34.112 32.500 -0.016 0.000 1.131 307 K HN 0.292 nan 8.250 nan 0.000 0.427 308 Y N 1.273 121.573 120.300 -0.000 0.000 2.465 308 Y HA 0.084 4.634 4.550 -0.000 0.000 0.331 308 Y C 0.255 176.155 175.900 -0.000 0.000 1.102 308 Y CA -0.192 57.908 58.100 -0.000 0.000 1.358 308 Y CB 0.699 39.159 38.460 -0.000 0.000 1.213 308 Y HN 0.197 nan 8.280 nan 0.000 0.525 309 V N 5.795 125.817 119.914 0.180 0.000 2.465 309 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 309 V C -0.090 176.064 176.094 0.099 0.000 1.045 309 V CA -1.018 61.343 62.300 0.103 0.000 0.938 309 V CB 1.222 33.082 31.823 0.061 0.000 0.986 309 V HN 0.686 nan 8.190 nan 0.000 0.467 310 K N 3.836 124.274 120.400 0.062 0.000 2.118 310 K HA 0.696 5.016 4.320 -0.000 0.000 0.254 310 K C -0.691 175.926 176.600 0.028 0.000 0.961 310 K CA -0.862 55.449 56.287 0.039 0.000 0.876 310 K CB 1.780 34.295 32.500 0.025 0.000 1.077 310 K HN 0.431 nan 8.250 nan 0.000 0.440 311 Q N 1.673 121.484 119.800 0.019 0.000 2.241 311 Q HA 0.263 4.603 4.340 -0.000 0.000 0.254 311 Q C -1.098 174.907 176.000 0.009 0.000 0.917 311 Q CA -0.441 55.370 55.803 0.014 0.000 0.919 311 Q CB 1.306 30.051 28.738 0.012 0.000 1.237 311 Q HN 0.635 nan 8.270 nan 0.000 0.434 312 N N 1.466 120.171 118.700 0.009 0.000 2.529 312 N HA 0.173 4.913 4.740 -0.000 0.000 0.278 312 N C -0.678 174.834 175.510 0.004 0.000 1.146 312 N CA -0.049 53.005 53.050 0.006 0.000 0.980 312 N CB 1.012 39.503 38.487 0.006 0.000 1.124 312 N HN 0.689 nan 8.380 nan 0.000 0.458 313 T N -0.383 114.172 114.554 0.002 0.000 2.884 313 T HA 0.406 4.756 4.350 -0.000 0.000 0.298 313 T C 0.582 175.283 174.700 0.001 0.000 0.998 313 T CA -0.685 61.416 62.100 0.001 0.000 1.124 313 T CB 0.214 69.082 68.868 -0.000 0.000 0.931 313 T HN 0.233 nan 8.240 nan 0.000 0.531 314 L N 2.029 123.253 121.223 0.001 0.000 2.421 314 L HA 0.498 4.838 4.340 -0.000 0.000 0.263 314 L C 0.913 177.783 176.870 0.001 0.000 1.122 314 L CA -1.140 53.701 54.840 0.001 0.000 0.804 314 L CB 0.672 42.732 42.059 0.001 0.000 1.150 314 L HN 0.586 nan 8.230 nan 0.000 0.457 315 K N 1.674 122.075 120.400 0.001 0.000 2.234 315 K HA 0.420 4.740 4.320 -0.000 0.000 0.282 315 K C -0.464 176.137 176.600 0.000 0.000 1.039 315 K CA -0.529 55.759 56.287 0.000 0.000 0.928 315 K CB 0.931 33.432 32.500 0.001 0.000 1.039 315 K HN 0.427 nan 8.250 nan 0.000 0.470 316 L N 2.141 123.364 121.223 0.000 0.000 2.473 316 L HA 0.044 4.384 4.340 -0.000 0.000 0.265 316 L C 0.658 177.528 176.870 0.000 0.000 1.243 316 L CA -0.296 54.544 54.840 0.000 0.000 0.822 316 L CB 0.281 42.340 42.059 -0.000 0.000 1.101 316 L HN 0.680 nan 8.230 nan 0.000 0.507 317 A N 1.333 124.153 122.820 0.000 0.000 2.450 317 A HA 0.409 4.729 4.320 -0.000 0.000 0.255 317 A C 0.182 177.767 177.584 0.000 0.000 1.096 317 A CA -0.183 51.854 52.037 0.000 0.000 0.778 317 A CB 0.021 19.021 19.000 0.000 0.000 1.031 317 A HN 0.732 nan 8.150 nan 0.000 0.494 318 T N 0.000 114.554 114.554 0.000 0.000 0.000 318 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 0.000 0.000 0.000 318 T CB 0.000 68.868 68.868 0.000 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000