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 2zgb_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEE 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 0.000 176.211 176.300 -0.148 0.000 2.045 55 D CA 0.000 53.979 54.000 -0.036 0.000 0.868 55 D CB 0.000 40.733 40.800 -0.112 0.000 0.688 56 F N 1.748 121.698 119.950 -0.000 0.000 2.411 56 F HA 0.451 4.978 4.527 -0.000 0.000 0.350 56 F C 0.780 176.580 175.800 -0.000 0.000 1.114 56 F CA -0.636 57.364 58.000 -0.000 0.000 1.135 56 F CB 1.701 40.701 39.000 -0.000 0.000 1.120 56 F HN 0.143 nan 8.300 nan 0.000 0.495 57 E N 2.619 122.876 120.200 0.095 0.000 2.414 57 E HA 0.185 4.531 4.350 -0.006 0.000 0.263 57 E C 0.166 176.830 176.600 0.106 0.000 1.000 57 E CA -0.221 56.222 56.400 0.073 0.000 0.914 57 E CB 0.613 30.334 29.700 0.034 0.000 0.948 57 E HN 0.745 nan 8.360 nan 0.000 0.444 58 E N 4.390 124.633 120.200 0.071 0.000 2.442 58 E HA 0.113 4.460 4.350 -0.006 0.000 0.262 58 E C 0.248 176.878 176.600 0.051 0.000 1.004 58 E CA 0.563 56.998 56.400 0.058 0.000 0.928 58 E CB -0.055 29.668 29.700 0.038 0.000 0.937 58 E HN 0.520 nan 8.360 nan 0.000 0.446 59 I N -1.007 119.589 120.570 0.043 0.000 2.664 59 I HA 0.688 4.854 4.170 -0.006 0.000 0.308 59 I C -2.134 173.996 176.117 0.021 0.000 0.984 59 I CA -2.486 58.834 61.300 0.034 0.000 1.213 59 I CB 1.355 39.373 38.000 0.030 0.000 1.379 59 I HN 0.256 nan 8.210 nan 0.000 0.501 60 P HA 0.115 nan 4.420 nan 0.000 0.261 60 P C 0.813 178.118 177.300 0.009 0.000 1.183 60 P CA 0.554 63.661 63.100 0.012 0.000 0.761 60 P CB 0.655 32.361 31.700 0.011 0.000 0.785 61 E N 2.978 123.183 120.200 0.007 0.000 2.169 61 E HA -0.253 4.093 4.350 -0.006 0.000 0.202 61 E C 0.870 177.472 176.600 0.003 0.000 1.016 61 E CA 1.828 58.231 56.400 0.005 0.000 0.817 61 E CB -1.060 28.643 29.700 0.004 0.000 0.736 61 E HN 0.827 nan 8.360 nan 0.000 0.462 62 E N 0.000 120.202 120.200 0.003 0.000 2.725 62 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 62 E CA 0.000 56.401 56.400 0.002 0.000 0.976 62 E CB 0.000 29.702 29.700 0.003 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440