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 1rt0_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKNGDGEVSF EE 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 1 D HA 0.000 4.647 4.640 0.012 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 K N -1.411 118.999 120.400 0.017 0.000 2.397 2 K HA 0.241 4.525 4.320 0.028 0.053 0.253 2 K C -1.556 175.054 176.600 0.017 0.000 0.932 2 K CA -0.788 55.511 56.287 0.021 0.000 0.795 2 K CB 1.303 33.815 32.500 0.020 0.000 1.159 2 K HN -0.015 8.244 8.250 0.014 0.000 0.424 3 N N 3.591 122.303 118.700 0.020 0.000 2.801 3 N HA 0.039 4.785 4.740 0.010 0.000 0.280 3 N C -1.255 174.263 175.510 0.012 0.000 0.835 3 N CA 0.523 53.582 53.050 0.014 0.000 1.145 3 N CB 1.561 40.057 38.487 0.014 0.000 1.516 3 N HN 0.233 8.630 8.380 0.027 0.000 1.122 4 G N -2.541 106.271 108.800 0.020 0.000 3.211 4 G HA2 -0.181 3.902 3.960 0.012 0.000 0.202 4 G HA3 -0.181 3.853 3.960 -0.002 -0.075 0.202 4 G C -1.856 173.057 174.900 0.022 0.000 1.035 4 G CA 0.599 45.706 45.100 0.012 0.000 0.846 4 G HN 0.325 8.633 8.290 0.029 0.000 0.464 5 D N 0.184 120.599 120.400 0.025 0.000 2.409 5 D HA 0.017 4.682 4.640 0.042 0.000 0.301 5 D C 1.542 177.861 176.300 0.033 0.000 1.095 5 D CA 0.593 54.611 54.000 0.030 0.000 0.929 5 D CB 0.597 41.408 40.800 0.017 0.000 1.623 5 D HN -0.392 7.990 8.370 0.020 0.000 0.506 6 G N 1.245 110.059 108.800 0.024 0.000 2.777 6 G HA2 -0.342 3.629 3.960 0.018 0.000 0.217 6 G HA3 -0.342 3.629 3.960 0.018 0.000 0.217 6 G C 0.005 174.921 174.900 0.026 0.000 1.295 6 G CA 1.615 46.728 45.100 0.021 0.000 0.800 6 G HN 0.094 8.396 8.290 0.020 0.000 0.637 7 E N 1.518 121.736 120.200 0.030 0.000 1.985 7 E HA -0.097 4.268 4.350 0.024 0.000 0.268 7 E C -0.247 176.380 176.600 0.046 0.000 1.219 7 E CA -1.519 54.900 56.400 0.031 0.000 0.942 7 E CB -1.966 27.751 29.700 0.029 0.000 1.045 7 E HN 0.025 8.402 8.360 0.029 0.000 0.413 8 V N 3.954 123.892 119.914 0.039 0.000 4.773 8 V HA -0.483 3.662 4.120 0.042 0.000 0.227 8 V C -1.166 174.989 176.094 0.102 0.000 0.653 8 V CA 0.900 63.229 62.300 0.048 0.000 0.744 8 V CB -0.608 31.226 31.823 0.018 0.000 0.646 8 V HN 0.221 8.428 8.190 0.028 0.000 0.869 9 S N 0.466 116.225 115.700 0.098 0.000 2.743 9 S HA -0.396 4.167 4.470 0.080 -0.046 0.629 9 S C 0.047 174.785 174.600 0.229 0.000 3.251 9 S CA 2.529 60.804 58.200 0.125 0.000 3.727 9 S CB 0.057 63.331 63.200 0.123 0.000 0.334 9 S HN -0.313 7.936 8.310 0.067 0.101 1.636 10 F N -1.972 117.978 119.950 -0.000 0.000 3.074 10 F HA -0.408 4.119 4.527 -0.000 0.000 0.287 10 F C -1.530 174.270 175.800 -0.000 0.000 0.932 10 F CA 0.970 58.970 58.000 -0.000 0.000 0.995 10 F CB -0.727 38.273 39.000 -0.000 0.000 0.966 10 F HN 0.041 8.405 8.300 0.106 0.000 0.721 11 E N -4.319 115.930 120.200 0.083 0.000 2.149 11 E HA -0.494 3.954 4.350 0.038 -0.076 0.191 11 E C -0.889 175.763 176.600 0.087 0.000 1.384 11 E CA 1.186 57.620 56.400 0.058 0.000 0.698 11 E CB -1.622 28.090 29.700 0.021 0.000 1.086 11 E HN -0.117 8.265 8.360 0.039 0.002 0.338 12 E N 0.000 120.256 120.200 0.094 0.000 2.725 12 E HA 0.000 4.398 4.350 0.080 0.000 0.291 12 E CA 0.000 56.444 56.400 0.074 0.000 0.976 12 E CB 0.000 29.741 29.700 0.068 0.000 0.812 12 E HN 0.000 8.417 8.360 0.096 0.000 0.440