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 1a2c_1_I DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEXL 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.236 176.300 -0.107 0.000 2.045 355 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 355 D CB 0.000 40.758 40.800 -0.069 0.000 0.688 356 F N 3.136 123.086 119.950 -0.000 0.000 2.471 356 F HA 0.244 4.771 4.527 -0.000 0.000 0.365 356 F C 1.254 177.054 175.800 -0.000 0.000 1.095 356 F CA -0.135 57.865 58.000 -0.000 0.000 1.174 356 F CB 0.588 39.588 39.000 -0.000 0.000 1.105 356 F HN -0.099 nan 8.300 nan 0.000 0.535 357 E N 2.727 122.987 120.200 0.100 0.000 2.438 357 E HA -0.039 4.313 4.350 0.002 0.000 0.261 357 E C -0.421 176.243 176.600 0.107 0.000 1.103 357 E CA -0.741 55.704 56.400 0.074 0.000 0.959 357 E CB 0.627 30.349 29.700 0.037 0.000 0.958 357 E HN 0.450 nan 8.360 nan 0.000 0.447 358 E N 2.145 122.386 120.200 0.069 0.000 2.383 358 E HA 0.212 4.563 4.350 0.002 0.000 0.264 358 E C 0.016 176.645 176.600 0.049 0.000 1.050 358 E CA -0.003 56.431 56.400 0.056 0.000 0.896 358 E CB 0.541 30.263 29.700 0.036 0.000 0.982 358 E HN 0.486 nan 8.360 nan 0.000 0.424 359 I N 0.542 121.135 120.570 0.039 0.000 2.525 359 I HA 0.500 4.671 4.170 0.002 0.000 0.301 359 I C -2.175 173.952 176.117 0.017 0.000 0.992 359 I CA -2.622 58.695 61.300 0.028 0.000 1.162 359 I CB 1.796 39.809 38.000 0.020 0.000 1.332 359 I HN 0.309 nan 8.210 nan 0.000 0.458 360 P HA 0.232 nan 4.420 nan 0.000 0.271 360 P C 0.470 177.773 177.300 0.005 0.000 1.226 360 P CA 0.096 63.201 63.100 0.009 0.000 0.765 360 P CB 0.937 32.642 31.700 0.009 0.000 0.835 361 E N 2.701 122.903 120.200 0.004 0.000 2.219 361 E HA -0.201 4.150 4.350 0.002 0.000 0.198 361 E C 0.887 177.488 176.600 0.000 0.000 0.998 361 E CA 1.241 57.642 56.400 0.002 0.000 0.818 361 E CB -0.753 nan 29.700 nan 0.000 0.741 361 E HN 0.793 nan 8.360 nan 0.000 0.477 364 L N 0.000 121.219 121.223 -0.007 0.000 2.949 364 L HA 0.000 4.341 4.340 0.002 0.000 0.249 364 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 364 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502