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 1ay6_1_I DATA FIRST_RESID 55 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.240 176.300 -0.101 0.000 2.045 55 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 55 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 56 F N 2.531 122.481 119.950 -0.000 0.000 2.504 56 F HA 0.201 4.728 4.527 -0.000 0.000 0.369 56 F C 1.369 177.169 175.800 -0.000 0.000 1.082 56 F CA 0.099 58.099 58.000 -0.000 0.000 1.216 56 F CB 0.873 39.873 39.000 -0.000 0.000 1.108 56 F HN -0.102 nan 8.300 nan 0.000 0.554 57 E N 3.094 123.353 120.200 0.098 0.000 2.354 57 E HA 0.207 4.556 4.350 -0.001 0.000 0.269 57 E C -0.135 176.531 176.600 0.110 0.000 1.036 57 E CA -0.355 56.089 56.400 0.074 0.000 0.876 57 E CB 0.839 30.557 29.700 0.029 0.000 1.009 57 E HN 0.724 nan 8.360 nan 0.000 0.416 58 E N 3.321 123.564 120.200 0.072 0.000 2.415 58 E HA 0.161 4.510 4.350 -0.001 0.000 0.263 58 E C -0.025 176.605 176.600 0.050 0.000 0.995 58 E CA 0.123 56.558 56.400 0.058 0.000 0.915 58 E CB -0.195 nan 29.700 nan 0.000 0.951 58 E HN 0.452 nan 8.360 nan 0.000 0.449 59 I N -0.271 120.324 120.570 0.043 0.000 2.566 59 I HA 0.615 4.784 4.170 -0.001 0.000 0.303 59 I C -2.305 173.824 176.117 0.020 0.000 0.983 59 I CA -3.424 57.895 61.300 0.032 0.000 1.235 59 I CB 1.035 39.052 38.000 0.029 0.000 1.386 59 I HN 0.248 nan 8.210 nan 0.000 0.494 60 P HA 0.222 nan 4.420 nan 0.000 0.262 60 P C 0.775 178.080 177.300 0.008 0.000 1.199 60 P CA 0.479 63.586 63.100 0.012 0.000 0.763 60 P CB 0.189 31.896 31.700 0.011 0.000 0.790 61 E N 2.730 122.935 120.200 0.007 0.000 2.208 61 E HA -0.268 4.081 4.350 -0.001 0.000 0.202 61 E C 0.741 177.343 176.600 0.003 0.000 1.014 61 E CA 1.823 58.226 56.400 0.004 0.000 0.819 61 E CB -1.105 nan 29.700 nan 0.000 0.735 61 E HN 0.820 nan 8.360 nan 0.000 0.469 64 L N 0.000 121.221 121.223 -0.004 0.000 2.949 64 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 64 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502