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 1c5y_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQKT 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 9 L HA 0.000 4.274 4.340 -0.111 0.000 0.249 9 L C 0.000 176.757 176.870 -0.188 0.000 1.165 9 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 9 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 10 K N 0.188 120.485 120.400 -0.172 0.000 2.352 10 K HA 0.281 4.424 4.320 -0.294 0.000 0.240 10 K C -1.499 174.982 176.600 -0.198 0.000 1.017 10 K CA -0.609 55.562 56.287 -0.194 0.000 0.851 10 K CB 1.970 34.435 32.500 -0.058 0.000 1.261 10 K HN -0.454 7.725 8.250 -0.118 0.000 0.451 11 F N 0.996 120.946 119.950 -0.000 0.000 2.429 11 F HA 0.071 4.598 4.527 -0.000 0.000 0.348 11 F C 0.049 175.849 175.800 -0.000 0.000 1.109 11 F CA 0.466 58.466 58.000 -0.000 0.000 1.232 11 F CB 0.811 39.811 39.000 -0.000 0.000 1.157 11 F HN -0.039 8.261 8.300 0.001 0.000 0.564 12 Q N 3.042 122.962 119.800 0.199 0.000 2.414 12 Q HA 0.262 4.659 4.340 0.094 0.000 0.256 12 Q C -1.112 174.950 176.000 0.104 0.000 0.974 12 Q CA -1.106 54.761 55.803 0.107 0.000 0.723 12 Q CB 2.106 30.882 28.738 0.063 0.000 1.281 12 Q HN 0.105 8.518 8.270 0.238 0.000 0.470 13 C N 0.768 120.115 119.300 0.078 0.000 2.634 13 C HA -0.099 4.393 4.460 0.053 0.000 0.417 13 C C 1.606 176.618 174.990 0.036 0.000 1.334 13 C CA 1.137 60.182 59.018 0.046 0.000 1.829 13 C CB -0.734 27.015 27.740 0.016 0.000 2.665 13 C HN 0.519 8.793 8.230 0.072 0.000 0.614 14 G N 4.570 113.388 108.800 0.030 0.000 2.162 14 G HA2 -0.357 3.614 3.960 0.018 0.000 0.260 14 G HA3 -0.357 3.613 3.960 0.018 0.000 0.260 14 G C -0.949 173.967 174.900 0.028 0.000 0.976 14 G CA 0.232 45.346 45.100 0.023 0.000 0.655 14 G HN 0.396 8.704 8.290 0.029 0.000 0.533 15 Q N 1.301 121.124 119.800 0.039 0.000 2.278 15 Q HA 0.148 4.504 4.340 0.026 0.000 0.257 15 Q C -0.354 175.667 176.000 0.035 0.000 0.928 15 Q CA -0.353 55.470 55.803 0.034 0.000 0.932 15 Q CB 1.055 29.815 28.738 0.037 0.000 1.221 15 Q HN -0.509 7.731 8.270 0.052 0.061 0.434 16 K N 4.766 125.181 120.400 0.025 0.000 2.156 16 K HA 0.325 4.663 4.320 0.029 0.000 0.254 16 K C 0.134 176.745 176.600 0.018 0.000 0.950 16 K CA -0.444 55.857 56.287 0.023 0.000 0.849 16 K CB 0.871 33.382 32.500 0.017 0.000 1.100 16 K HN 0.421 8.683 8.250 0.021 0.000 0.434 17 T N 0.000 114.563 114.554 0.016 0.000 3.816 17 T HA 0.000 4.355 4.350 0.008 0.000 0.228 17 T CA 0.000 62.105 62.100 0.009 0.000 1.349 17 T CB 0.000 68.872 68.868 0.007 0.000 0.612 17 T HN 0.000 8.251 8.240 0.018 0.000 0.658