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 1bth_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.996 174.990 0.009 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 0.741 109.546 108.800 0.009 0.000 2.284 2 G HA2 -0.223 3.738 3.960 0.003 0.000 0.261 2 G HA3 -0.223 3.738 3.960 0.003 0.000 0.261 2 G C -0.176 174.733 174.900 0.015 0.000 0.997 2 G CA 0.685 45.790 45.100 0.008 0.000 0.621 2 G HN 1.388 nan 8.290 nan 0.000 0.534 3 L N 1.952 123.188 121.223 0.022 0.000 2.270 3 L HA 0.431 4.772 4.340 0.003 0.000 0.286 3 L C 0.961 177.861 176.870 0.050 0.000 1.059 3 L CA -0.780 54.081 54.840 0.035 0.000 0.839 3 L CB 0.813 42.890 42.059 0.029 0.000 1.221 3 L HN 0.119 nan 8.230 nan 0.000 0.431 4 R N 3.854 124.399 120.500 0.075 0.000 2.401 4 R HA 0.088 4.430 4.340 0.003 0.000 0.299 4 R C -1.561 174.815 176.300 0.126 0.000 1.064 4 R CA -1.496 54.673 56.100 0.116 0.000 1.000 4 R CB 0.381 30.789 30.300 0.180 0.000 0.973 4 R HN 0.307 nan 8.270 nan 0.000 0.438 5 P HA -0.205 nan 4.420 nan 0.000 0.215 5 P C 0.710 178.020 177.300 0.018 0.000 1.163 5 P CA 1.418 64.546 63.100 0.046 0.000 0.894 5 P CB 0.165 31.884 31.700 0.032 0.000 0.791 6 L N -3.718 117.512 121.223 0.013 0.000 2.650 6 L HA 0.043 4.385 4.340 0.003 0.000 0.235 6 L C 1.147 177.740 176.870 -0.462 0.000 1.149 6 L CA 0.557 55.274 54.840 -0.206 0.000 0.887 6 L CB -0.364 41.535 42.059 -0.266 0.000 1.021 6 L HN -0.005 nan 8.230 nan 0.000 0.441 7 F N -1.281 118.669 119.950 -0.000 0.000 1.948 7 F HA 0.114 4.641 4.527 -0.000 0.000 0.221 7 F C 2.092 177.892 175.800 -0.000 0.000 1.234 7 F CA -0.326 57.674 58.000 -0.000 0.000 1.301 7 F CB -0.173 38.827 39.000 -0.000 0.000 1.848 7 F HN -0.306 nan 8.300 nan 0.000 0.260 8 E N 1.229 121.558 120.200 0.214 0.000 2.070 8 E HA -0.200 4.152 4.350 0.003 0.000 0.197 8 E C 1.705 178.345 176.600 0.067 0.000 1.004 8 E CA 1.761 58.227 56.400 0.110 0.000 0.805 8 E CB -0.313 29.434 29.700 0.078 0.000 0.744 8 E HN 0.253 nan 8.360 nan 0.000 0.451 9 K N 0.158 120.593 120.400 0.057 0.000 2.360 9 K HA -0.081 4.241 4.320 0.003 0.000 0.201 9 K C 1.317 177.924 176.600 0.012 0.000 1.046 9 K CA 0.894 57.199 56.287 0.029 0.000 0.945 9 K CB 0.042 32.556 32.500 0.023 0.000 0.750 9 K HN -0.007 nan 8.250 nan 0.000 0.464 10 K N -0.022 120.381 120.400 0.006 0.000 2.373 10 K HA 0.143 4.464 4.320 0.003 0.000 0.202 10 K C -0.110 176.489 176.600 -0.002 0.000 1.025 10 K CA 0.021 56.297 56.287 -0.018 0.000 1.115 10 K CB 0.767 33.225 32.500 -0.069 0.000 0.858 10 K HN -0.099 nan 8.250 nan 0.000 0.525 11 S N 1.106 116.820 115.700 0.024 0.000 3.533 11 S HA -0.141 4.330 4.470 0.003 0.000 0.347 11 S C -0.110 174.516 174.600 0.043 0.000 1.101 11 S CA 0.508 58.727 58.200 0.032 0.000 1.009 11 S CB -0.757 62.454 63.200 0.018 0.000 0.916 11 S HN 0.272 nan 8.310 nan 0.000 0.496 12 L N 1.857 123.117 121.223 0.063 0.000 2.334 12 L HA 0.411 4.753 4.340 0.003 0.000 0.275 12 L C 0.890 177.901 176.870 0.234 0.000 1.036 12 L CA -0.272 54.624 54.840 0.093 0.000 0.807 12 L CB 1.088 43.134 42.059 -0.023 0.000 1.231 12 L HN -0.340 nan 8.230 nan 0.000 0.438 13 E N 0.486 120.826 120.200 0.233 0.000 2.493 13 E HA 0.490 4.842 4.350 0.003 0.000 0.243 13 E C -0.604 176.142 176.600 0.245 0.000 0.875 13 E CA -0.835 55.686 56.400 0.202 0.000 0.872 13 E CB 1.505 31.260 29.700 0.092 0.000 1.476 13 E HN 0.211 nan 8.360 nan 0.000 0.394 14 G N 0.000 108.798 108.800 -0.003 0.000 5.446 14 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 14 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 14 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925