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 1a5g_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 0.000 176.238 176.300 -0.103 0.000 2.045 55 D CA 0.000 54.002 54.000 0.002 0.000 0.868 55 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 56 F N 2.733 122.683 119.950 -0.000 0.000 2.445 56 F HA 0.281 4.808 4.527 -0.000 0.000 0.359 56 F C 1.324 177.124 175.800 -0.000 0.000 1.101 56 F CA -0.528 57.472 58.000 -0.000 0.000 1.177 56 F CB 0.977 39.977 39.000 -0.000 0.000 1.110 56 F HN -0.080 nan 8.300 nan 0.000 0.522 57 E N 3.146 123.388 120.200 0.070 0.000 2.414 57 E HA 0.027 4.375 4.350 -0.004 0.000 0.263 57 E C -0.511 176.148 176.600 0.099 0.000 1.000 57 E CA -0.748 55.686 56.400 0.058 0.000 0.914 57 E CB 0.577 30.289 29.700 0.021 0.000 0.948 57 E HN 0.528 nan 8.360 nan 0.000 0.444 58 E N 3.116 123.358 120.200 0.070 0.000 2.442 58 E HA 0.102 4.450 4.350 -0.004 0.000 0.262 58 E C 0.096 176.726 176.600 0.051 0.000 1.004 58 E CA 0.320 56.756 56.400 0.059 0.000 0.928 58 E CB 0.226 29.949 29.700 0.038 0.000 0.937 58 E HN 0.477 nan 8.360 nan 0.000 0.446 59 I N -1.467 119.130 120.570 0.044 0.000 2.707 59 I HA 0.571 4.738 4.170 -0.004 0.000 0.309 59 I C -2.081 174.049 176.117 0.022 0.000 1.001 59 I CA -2.901 58.420 61.300 0.035 0.000 1.129 59 I CB 1.128 39.149 38.000 0.034 0.000 1.308 59 I HN 0.235 nan 8.210 nan 0.000 0.466 60 P HA 0.208 nan 4.420 nan 0.000 0.267 60 P C 0.689 177.995 177.300 0.009 0.000 1.209 60 P CA 0.195 63.302 63.100 0.013 0.000 0.763 60 P CB 0.822 32.529 31.700 0.011 0.000 0.816 61 E N 2.813 123.018 120.200 0.008 0.000 2.169 61 E HA -0.237 4.110 4.350 -0.004 0.000 0.202 61 E C 0.937 177.539 176.600 0.004 0.000 1.016 61 E CA 1.476 57.880 56.400 0.005 0.000 0.817 61 E CB -0.747 nan 29.700 nan 0.000 0.736 61 E HN 0.774 nan 8.360 nan 0.000 0.462 64 L N 0.000 121.222 121.223 -0.001 0.000 2.949 64 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 64 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 64 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502