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 1vyt_1_F DATA FIRST_RESID 430 DATA SEQUENCE LEEDLKGYLD WITQAED 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 430 L HA 0.000 nan 4.340 nan 0.000 0.249 430 L C 0.000 176.899 176.870 0.048 0.000 1.165 430 L CA 0.000 54.863 54.840 0.039 0.000 0.813 430 L CB 0.000 42.075 42.059 0.028 0.000 0.961 431 E N 1.453 121.675 120.200 0.036 0.000 2.418 431 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 431 E C 1.291 177.917 176.600 0.043 0.000 1.026 431 E CA 1.204 57.627 56.400 0.038 0.000 0.862 431 E CB 0.199 29.915 29.700 0.027 0.000 0.799 431 E HN 0.808 nan 8.360 nan 0.000 0.518 432 E N 1.546 121.769 120.200 0.038 0.000 2.006 432 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 432 E C 1.577 178.201 176.600 0.040 0.000 0.993 432 E CA 1.010 57.428 56.400 0.029 0.000 0.808 432 E CB -0.334 29.379 29.700 0.021 0.000 0.764 432 E HN 0.067 nan 8.360 nan 0.000 0.449 433 D N 1.223 121.662 120.400 0.065 0.000 2.157 433 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 433 D C 2.067 178.496 176.300 0.214 0.000 1.004 433 D CA 0.950 55.027 54.000 0.128 0.000 0.854 433 D CB -0.264 40.666 40.800 0.217 0.000 0.936 433 D HN 0.100 nan 8.370 nan 0.000 0.446 434 L N 1.448 122.769 121.223 0.163 0.000 1.944 434 L HA -0.240 4.100 4.340 -0.000 0.000 0.218 434 L C 2.655 179.603 176.870 0.129 0.000 1.075 434 L CA 2.041 56.967 54.840 0.143 0.000 0.767 434 L CB -0.974 41.131 42.059 0.076 0.000 0.890 434 L HN 0.193 nan 8.230 nan 0.000 0.434 435 K N -0.925 119.523 120.400 0.081 0.000 2.152 435 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 435 K C 1.900 178.544 176.600 0.074 0.000 1.048 435 K CA 1.527 57.855 56.287 0.069 0.000 0.933 435 K CB -0.703 31.823 32.500 0.044 0.000 0.721 435 K HN 0.332 nan 8.250 nan 0.000 0.447 436 G N 0.796 109.622 108.800 0.044 0.000 2.414 436 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 436 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 436 G C 1.043 175.993 174.900 0.084 0.000 1.188 436 G CA 0.651 45.754 45.100 0.005 0.000 0.783 436 G HN 0.400 nan 8.290 nan 0.000 0.537 437 Y N -0.266 120.104 120.300 0.117 0.000 2.639 437 Y HA 0.086 4.636 4.550 -0.000 0.000 0.297 437 Y C 2.407 178.338 175.900 0.053 0.000 1.151 437 Y CA -0.225 57.907 58.100 0.053 0.000 1.335 437 Y CB 0.135 38.540 38.460 -0.092 0.000 0.994 437 Y HN 0.129 nan 8.280 nan 0.000 0.548 438 L N -0.072 121.275 121.223 0.206 0.000 2.185 438 L HA -0.128 4.212 4.340 -0.000 0.000 0.198 438 L C 2.362 179.329 176.870 0.161 0.000 1.079 438 L CA 1.465 56.393 54.840 0.147 0.000 0.780 438 L CB -0.536 41.581 42.059 0.097 0.000 0.955 438 L HN 0.251 nan 8.230 nan 0.000 0.462 439 D N -1.166 119.323 120.400 0.147 0.000 2.378 439 D HA -0.264 4.376 4.640 -0.000 0.000 0.222 439 D C 1.919 178.335 176.300 0.193 0.000 0.980 439 D CA 0.372 54.448 54.000 0.127 0.000 0.907 439 D CB -0.279 40.566 40.800 0.076 0.000 0.899 439 D HN 0.490 nan 8.370 nan 0.000 0.527 440 W N 2.161 123.479 121.300 0.029 0.000 2.378 440 W HA -0.069 4.591 4.660 -0.000 0.000 0.313 440 W C 2.013 178.558 176.519 0.044 0.000 1.197 440 W CA 0.695 58.062 57.345 0.037 0.000 1.304 440 W CB -0.778 28.724 29.460 0.069 0.000 1.148 440 W HN -0.072 nan 8.180 nan 0.000 0.494 441 I N 0.694 121.507 120.570 0.405 0.000 2.394 441 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 441 I C 2.225 178.441 176.117 0.165 0.000 1.136 441 I CA 1.672 63.103 61.300 0.220 0.000 1.425 441 I CB -0.882 37.167 38.000 0.082 0.000 1.079 441 I HN -0.108 nan 8.210 nan 0.000 0.425 442 T N 0.058 114.701 114.554 0.147 0.000 2.777 442 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 442 T C 1.872 176.624 174.700 0.086 0.000 1.040 442 T CA 1.143 63.300 62.100 0.096 0.000 1.141 442 T CB -0.192 68.722 68.868 0.078 0.000 0.868 442 T HN 0.385 nan 8.240 nan 0.000 0.444 443 Q N 0.568 120.427 119.800 0.099 0.000 2.170 443 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 443 Q C 2.618 178.656 176.000 0.064 0.000 0.976 443 Q CA 1.171 57.010 55.803 0.059 0.000 0.858 443 Q CB -0.304 28.449 28.738 0.024 0.000 0.907 443 Q HN 0.551 nan 8.270 nan 0.000 0.433 444 A N 1.269 124.153 122.820 0.107 0.000 2.131 444 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 444 A C 0.645 178.267 177.584 0.063 0.000 1.158 444 A CA 0.827 52.922 52.037 0.096 0.000 0.665 444 A CB -0.438 18.641 19.000 0.132 0.000 0.795 444 A HN 0.535 nan 8.150 nan 0.000 0.460 445 E N -1.598 118.636 120.200 0.057 0.000 2.452 445 E HA -0.156 4.194 4.350 -0.000 0.000 0.155 445 E C -0.186 176.436 176.600 0.035 0.000 1.746 445 E CA 0.707 57.131 56.400 0.040 0.000 0.636 445 E CB -1.758 27.960 29.700 0.030 0.000 1.069 445 E HN 0.958 nan 8.360 nan 0.000 0.335 446 D N 0.000 120.421 120.400 0.036 0.000 0.000 446 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 446 D CA 0.000 nan 54.000 nan 0.000 0.000 446 D CB 0.000 nan 40.800 nan 0.000 0.000 446 D HN 0.000 nan 8.370 nan 0.000 0.000