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 1hoy_20_B DATA FIRST_RESID 1 DATA SEQUENCE HRYYESSLEP WYPD 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 H HA 0.000 4.594 4.556 0.063 0.000 0.296 1 H C 0.000 175.320 175.328 -0.014 0.000 0.993 1 H CA 0.000 56.059 56.048 0.018 0.000 1.023 1 H CB 0.000 29.777 29.762 0.025 0.000 1.292 2 R N 4.445 124.793 120.500 -0.254 0.000 2.747 2 R HA 0.129 3.942 4.340 -0.879 0.000 0.272 2 R C -2.196 173.981 176.300 -0.205 0.000 1.032 2 R CA -0.945 54.866 56.100 -0.481 0.000 0.896 2 R CB 3.460 33.601 30.300 -0.265 0.000 1.253 2 R HN 0.136 8.389 8.270 -0.028 0.000 0.461 3 Y N -4.371 115.925 120.300 -0.006 0.000 2.722 3 Y HA 0.342 4.928 4.550 0.060 0.000 0.314 3 Y C -1.119 174.799 175.900 0.029 0.000 1.008 3 Y CA -1.949 56.162 58.100 0.019 0.000 1.294 3 Y CB -1.154 37.288 38.460 -0.029 0.000 1.231 3 Y HN 0.020 7.316 8.280 -1.641 0.000 0.558 4 Y N 1.654 121.934 120.300 -0.034 0.000 2.341 4 Y HA -0.331 4.218 4.550 -0.002 0.000 0.357 4 Y C 1.839 177.769 175.900 0.050 0.000 1.261 4 Y CA 0.433 58.530 58.100 -0.004 0.000 1.547 4 Y CB 1.049 39.486 38.460 -0.038 0.000 1.363 4 Y HN -0.648 7.723 8.280 0.248 0.058 0.692 5 E N -0.695 119.656 120.200 0.252 0.000 2.311 5 E HA -0.023 4.403 4.350 0.128 0.000 0.198 5 E C -0.812 175.875 176.600 0.145 0.000 1.115 5 E CA 1.178 57.672 56.400 0.156 0.000 1.140 5 E CB -0.666 29.102 29.700 0.114 0.000 1.204 5 E HN 0.336 8.898 8.360 0.338 0.000 0.446 6 S N -1.987 113.811 115.700 0.164 0.000 2.744 6 S HA 0.234 4.764 4.470 0.099 0.000 0.265 6 S C -1.135 173.546 174.600 0.134 0.000 1.065 6 S CA -0.364 57.906 58.200 0.118 0.000 1.191 6 S CB 0.620 63.864 63.200 0.072 0.000 1.150 6 S HN -0.109 8.226 8.310 0.212 0.102 0.646 7 S N -1.035 114.757 115.700 0.153 0.000 2.643 7 S HA 0.058 4.600 4.470 0.121 0.000 0.266 7 S C -2.097 172.592 174.600 0.148 0.000 1.130 7 S CA 0.242 58.535 58.200 0.155 0.000 0.817 7 S CB 0.983 64.320 63.200 0.228 0.000 1.107 7 S HN -0.666 7.747 8.310 0.171 0.000 0.471 8 L N -0.404 120.891 121.223 0.120 0.000 2.854 8 L HA 0.368 4.808 4.340 0.167 0.000 0.249 8 L C -0.914 176.044 176.870 0.147 0.000 1.091 8 L CA 0.420 55.337 54.840 0.129 0.000 0.935 8 L CB 1.267 43.376 42.059 0.082 0.000 1.367 8 L HN 0.182 8.462 8.230 0.084 0.000 0.524 9 E N 0.313 120.593 120.200 0.135 0.000 2.343 9 E HA 0.241 4.694 4.350 0.173 0.000 0.269 9 E C -1.535 175.232 176.600 0.278 0.000 1.047 9 E CA -2.727 53.785 56.400 0.187 0.000 0.874 9 E CB -0.009 29.772 29.700 0.136 0.000 1.033 9 E HN -0.676 7.740 8.360 0.093 0.000 0.409 10 P HA 0.119 4.692 4.420 0.255 0.000 0.259 10 P C -1.854 175.644 177.300 0.329 0.000 1.480 10 P CA 0.628 63.920 63.100 0.321 0.000 0.842 10 P CB -0.282 31.645 31.700 0.378 0.000 1.513 11 W N -3.265 118.151 121.300 0.193 0.000 3.283 11 W HA 0.080 4.810 4.660 0.116 0.000 0.235 11 W C -1.508 175.126 176.519 0.192 0.000 1.123 11 W CA 1.734 59.194 57.345 0.193 0.000 1.534 11 W CB 1.739 31.343 29.460 0.241 0.000 0.839 11 W HN -0.175 8.167 8.180 0.507 0.142 0.734 12 Y N -2.867 117.570 120.300 0.228 0.000 2.389 12 Y HA 0.039 4.659 4.550 0.116 0.000 0.292 12 Y C -0.689 175.238 175.900 0.046 0.000 1.117 12 Y CA 2.684 60.858 58.100 0.124 0.000 1.195 12 Y CB -1.525 37.007 38.460 0.121 0.000 1.076 12 Y HN -0.778 7.911 8.280 0.681 0.000 0.548 13 P HA -0.022 4.451 4.420 0.088 0.000 0.219 13 P C -1.065 176.233 177.300 -0.002 0.000 1.154 13 P CA 1.159 64.327 63.100 0.112 0.000 0.826 13 P CB 0.572 32.362 31.700 0.151 0.000 0.795 14 D N 0.000 120.407 120.400 0.011 0.000 6.856 14 D HA 0.000 4.575 4.640 -0.109 0.000 0.175 14 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 14 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 14 D HN 0.000 8.416 8.370 0.077 0.000 0.683