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 2p8l_1_C DATA FIRST_RESID 0 DATA SEQUENCE ELLELDKWAS L 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.599 176.600 -0.002 0.000 1.382 0 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 0 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 1 L N 1.754 122.975 121.223 -0.003 0.000 2.003 1 L HA -0.047 4.293 4.340 0.000 0.000 0.710 1 L C -1.815 175.051 176.870 -0.006 0.000 1.272 1 L CA 0.139 54.976 54.840 -0.004 0.000 1.414 1 L CB -1.003 41.053 42.059 -0.004 0.000 2.235 1 L HN 0.222 nan 8.230 nan 0.000 0.965 2 L N 1.064 122.284 121.223 -0.006 0.000 2.333 2 L HA 0.539 4.879 4.340 0.000 0.000 0.269 2 L C 0.663 177.527 176.870 -0.010 0.000 1.010 2 L CA -0.061 54.774 54.840 -0.007 0.000 0.818 2 L CB 1.719 43.776 42.059 -0.004 0.000 1.306 2 L HN 0.425 nan 8.230 nan 0.000 0.430 3 E N 1.672 121.864 120.200 -0.015 0.000 2.331 3 E HA 0.354 4.704 4.350 0.000 0.000 0.272 3 E C -0.902 175.684 176.600 -0.023 0.000 1.036 3 E CA -0.536 55.852 56.400 -0.021 0.000 0.864 3 E CB 0.873 30.557 29.700 -0.027 0.000 1.035 3 E HN 0.454 nan 8.360 nan 0.000 0.408 4 L N 3.030 124.237 121.223 -0.026 0.000 2.436 4 L HA 0.145 4.485 4.340 0.000 0.000 0.265 4 L C 0.578 177.420 176.870 -0.047 0.000 1.168 4 L CA -0.312 54.512 54.840 -0.026 0.000 0.815 4 L CB 0.553 42.600 42.059 -0.021 0.000 1.109 4 L HN 0.704 nan 8.230 nan 0.000 0.462 5 D N 0.500 120.877 120.400 -0.037 0.000 2.360 5 D HA -0.025 4.615 4.640 0.000 0.000 0.242 5 D C 1.025 177.226 176.300 -0.164 0.000 1.184 5 D CA -0.032 53.927 54.000 -0.068 0.000 0.930 5 D CB 0.854 41.655 40.800 0.002 0.000 1.161 5 D HN 0.409 nan 8.370 nan 0.000 0.447 6 K N 0.938 121.133 120.400 -0.342 0.000 2.113 6 K HA -0.148 4.172 4.320 0.000 0.000 0.208 6 K C 0.768 176.934 176.600 -0.724 0.000 1.047 6 K CA 1.369 57.241 56.287 -0.691 0.000 0.928 6 K CB -0.072 31.747 32.500 -1.134 0.000 0.716 6 K HN 0.609 nan 8.250 nan 0.000 0.446 7 W N -0.647 120.653 121.300 -0.000 0.000 3.102 7 W HA 0.359 5.019 4.660 -0.000 0.000 0.401 7 W C 1.372 177.891 176.519 -0.000 0.000 1.070 7 W CA -0.288 57.057 57.345 -0.000 0.000 1.921 7 W CB 0.324 29.784 29.460 -0.000 0.000 1.118 7 W HN 0.030 nan 8.180 nan 0.000 0.647 8 A N 0.555 123.448 122.820 0.122 0.000 2.119 8 A HA -0.085 4.235 4.320 0.000 0.000 0.217 8 A C 1.819 179.446 177.584 0.071 0.000 1.153 8 A CA 1.591 53.681 52.037 0.088 0.000 0.692 8 A CB -0.487 18.537 19.000 0.040 0.000 0.799 8 A HN 0.156 nan 8.150 nan 0.000 0.458 9 S N -1.356 114.383 115.700 0.065 0.000 2.651 9 S HA 0.492 4.962 4.470 0.000 0.000 0.246 9 S C 0.029 174.677 174.600 0.080 0.000 1.039 9 S CA -0.534 57.697 58.200 0.052 0.000 1.013 9 S CB -0.565 62.646 63.200 0.020 0.000 0.861 9 S HN 0.304 nan 8.310 nan 0.000 0.485 10 L N 0.000 121.306 121.223 0.138 0.000 0.000 10 L HA 0.000 4.340 4.340 0.000 0.000 0.000 10 L CA 0.000 54.938 54.840 0.163 0.000 0.000 10 L CB 0.000 42.227 42.059 0.280 0.000 0.000 10 L HN 0.000 nan 8.230 nan 0.000 0.000