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 2zff_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEE 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 54 G C 0.000 174.953 174.900 0.088 0.000 0.946 54 G CA 0.000 45.154 45.100 0.091 0.000 0.502 55 D N 0.356 120.807 120.400 0.085 0.000 2.178 55 D HA 0.066 4.709 4.640 0.005 0.000 0.202 55 D C 0.315 176.525 176.300 -0.149 0.000 0.974 55 D CA 0.403 54.354 54.000 -0.081 0.000 0.841 55 D CB 0.031 40.696 40.800 -0.225 0.000 0.953 55 D HN 0.290 nan 8.370 nan 0.000 0.478 56 F N 1.139 121.089 119.950 -0.000 0.000 2.384 56 F HA 0.187 4.714 4.527 -0.000 0.000 0.338 56 F C 1.018 176.818 175.800 -0.000 0.000 1.103 56 F CA -0.812 57.188 58.000 -0.000 0.000 1.157 56 F CB 0.686 39.685 39.000 -0.000 0.000 1.167 56 F HN -0.280 nan 8.300 nan 0.000 0.529 57 E N 3.360 123.645 120.200 0.140 0.000 2.414 57 E HA -0.011 4.341 4.350 0.005 0.000 0.263 57 E C -0.244 176.424 176.600 0.114 0.000 1.000 57 E CA -0.632 55.824 56.400 0.093 0.000 0.914 57 E CB 0.487 30.222 29.700 0.058 0.000 0.948 57 E HN 0.539 nan 8.360 nan 0.000 0.444 58 E N 5.044 125.289 120.200 0.075 0.000 2.502 58 E HA -0.061 4.292 4.350 0.005 0.000 0.261 58 E C 0.502 177.130 176.600 0.046 0.000 0.974 58 E CA 0.238 56.672 56.400 0.055 0.000 0.936 58 E CB 0.195 29.917 29.700 0.037 0.000 0.926 58 E HN 0.448 nan 8.360 nan 0.000 0.459 59 I N -1.205 119.385 120.570 0.034 0.000 2.783 59 I HA 0.468 4.641 4.170 0.005 0.000 0.312 59 I C -2.176 173.950 176.117 0.015 0.000 0.988 59 I CA -2.879 58.435 61.300 0.024 0.000 1.182 59 I CB 0.461 38.469 38.000 0.014 0.000 1.368 59 I HN 0.194 nan 8.210 nan 0.000 0.511 60 P HA 0.121 nan 4.420 nan 0.000 0.268 60 P C 0.174 177.477 177.300 0.004 0.000 1.204 60 P CA -0.035 63.070 63.100 0.008 0.000 0.768 60 P CB 0.595 32.300 31.700 0.007 0.000 0.842 61 E N 1.299 121.501 120.200 0.004 0.000 2.147 61 E HA -0.235 4.118 4.350 0.005 0.000 0.199 61 E C 0.728 177.328 176.600 -0.000 0.000 1.005 61 E CA 1.065 57.466 56.400 0.002 0.000 0.810 61 E CB 0.033 29.734 29.700 0.002 0.000 0.736 61 E HN 0.701 nan 8.360 nan 0.000 0.460 62 E N 0.000 120.200 120.200 0.000 0.000 2.725 62 E HA 0.000 4.353 4.350 0.005 0.000 0.291 62 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 62 E CB 0.000 29.700 29.700 0.000 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440