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 1eol_1_B DATA FIRST_RESID 2 DATA SEQUENCE RXXXDYEPIP EEAA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.303 30.300 0.004 0.000 0.687 7 Y N 2.661 122.961 120.300 -0.000 0.000 2.465 7 Y HA 0.237 4.787 4.550 -0.000 0.000 0.331 7 Y C 1.114 177.014 175.900 -0.000 0.000 1.102 7 Y CA 0.034 58.134 58.100 -0.000 0.000 1.358 7 Y CB 0.420 38.880 38.460 -0.000 0.000 1.213 7 Y HN -0.142 nan 8.280 nan 0.000 0.525 8 E N 5.468 125.728 120.200 0.100 0.000 2.324 8 E HA 0.172 4.522 4.350 -0.001 0.000 0.271 8 E C -2.217 174.433 176.600 0.083 0.000 1.028 8 E CA -1.794 54.644 56.400 0.064 0.000 0.890 8 E CB 0.476 30.197 29.700 0.036 0.000 1.004 8 E HN 0.417 nan 8.360 nan 0.000 0.431 9 P HA -0.011 nan 4.420 nan 0.000 0.267 9 P C -0.747 176.576 177.300 0.038 0.000 1.201 9 P CA 0.354 63.482 63.100 0.046 0.000 0.775 9 P CB 0.394 32.113 31.700 0.031 0.000 0.854 10 I N 3.710 124.298 120.570 0.029 0.000 2.315 10 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 10 I C -1.748 174.378 176.117 0.015 0.000 1.006 10 I CA -2.008 59.305 61.300 0.022 0.000 1.265 10 I CB 0.878 38.887 38.000 0.015 0.000 1.387 10 I HN 0.269 nan 8.210 nan 0.000 0.475 11 P HA 0.072 nan 4.420 nan 0.000 0.271 11 P C -0.600 176.704 177.300 0.007 0.000 1.233 11 P CA -0.408 62.698 63.100 0.010 0.000 0.789 11 P CB 0.416 32.122 31.700 0.009 0.000 0.951 12 E N 0.391 120.595 120.200 0.006 0.000 2.860 12 E HA -0.007 4.343 4.350 -0.001 0.000 0.318 12 E C -0.254 176.348 176.600 0.003 0.000 1.481 12 E CA 0.449 56.851 56.400 0.004 0.000 1.613 12 E CB -0.669 29.033 29.700 0.003 0.000 1.279 12 E HN 0.355 nan 8.360 nan 0.000 0.489 13 E N 0.402 120.605 120.200 0.004 0.000 3.588 13 E HA 0.395 4.744 4.350 -0.001 0.000 0.213 13 E C -0.039 176.562 176.600 0.003 0.000 1.168 13 E CA 0.013 56.416 56.400 0.004 0.000 1.254 13 E CB 0.535 30.237 29.700 0.005 0.000 1.302 13 E HN 0.375 nan 8.360 nan 0.000 0.429 14 A N 0.631 123.452 122.820 0.002 0.000 3.570 14 A HA 0.391 4.710 4.320 -0.001 0.000 0.199 14 A C -0.153 177.431 177.584 -0.001 0.000 1.297 14 A CA -0.104 51.933 52.037 0.000 0.000 1.172 14 A CB -1.245 17.755 19.000 -0.000 0.000 0.810 14 A HN 1.066 nan 8.150 nan 0.000 0.390 15 A N 0.000 122.819 122.820 -0.001 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 15 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 15 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 15 A HN 0.000 nan 8.150 nan 0.000 0.486