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 1hah_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 0.000 176.168 176.300 -0.220 0.000 2.045 55 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 55 D CB 0.000 40.698 40.800 -0.170 0.000 0.688 56 F N 2.776 122.726 119.950 -0.000 0.000 2.427 56 F HA 0.288 4.815 4.527 -0.000 0.000 0.352 56 F C 1.186 176.986 175.800 -0.000 0.000 1.100 56 F CA -0.246 57.754 58.000 -0.000 0.000 1.191 56 F CB 0.830 39.831 39.000 -0.000 0.000 1.128 56 F HN -0.150 nan 8.300 nan 0.000 0.533 57 E N 2.583 122.831 120.200 0.080 0.000 2.390 57 E HA 0.079 4.430 4.350 0.001 0.000 0.261 57 E C -0.678 175.981 176.600 0.098 0.000 1.076 57 E CA -0.873 55.563 56.400 0.059 0.000 0.905 57 E CB 0.663 30.375 29.700 0.022 0.000 0.984 57 E HN 0.480 nan 8.360 nan 0.000 0.427 58 E N 2.781 123.020 120.200 0.065 0.000 2.414 58 E HA 0.142 4.493 4.350 0.001 0.000 0.263 58 E C 0.025 176.654 176.600 0.048 0.000 1.000 58 E CA 0.202 56.635 56.400 0.054 0.000 0.914 58 E CB 0.309 30.030 29.700 0.035 0.000 0.948 58 E HN 0.442 nan 8.360 nan 0.000 0.444 59 I N -1.042 119.553 120.570 0.043 0.000 2.707 59 I HA 0.599 4.770 4.170 0.001 0.000 0.309 59 I C -2.056 174.073 176.117 0.021 0.000 1.001 59 I CA -2.768 58.551 61.300 0.033 0.000 1.129 59 I CB 1.301 39.319 38.000 0.030 0.000 1.308 59 I HN 0.242 nan 8.210 nan 0.000 0.466 60 P HA 0.048 nan 4.420 nan 0.000 0.266 60 P C 0.201 177.506 177.300 0.009 0.000 1.195 60 P CA 0.071 63.178 63.100 0.012 0.000 0.768 60 P CB 0.727 32.433 31.700 0.010 0.000 0.838 61 E N 1.361 121.566 120.200 0.007 0.000 2.268 61 E HA -0.116 4.235 4.350 0.001 0.000 0.195 61 E C 0.722 177.324 176.600 0.003 0.000 0.995 61 E CA 0.230 56.633 56.400 0.005 0.000 0.836 61 E CB 0.315 30.018 29.700 0.005 0.000 0.763 61 E HN 0.573 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.221 121.223 -0.003 0.000 2.949 64 L HA 0.000 4.341 4.340 0.001 0.000 0.249 64 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 64 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502