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 1ai8_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 0.000 176.195 176.300 -0.174 0.000 2.045 55 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 55 D CB 0.000 40.686 40.800 -0.190 0.000 0.688 56 F N 2.530 122.480 119.950 -0.000 0.000 2.396 56 F HA 0.284 4.811 4.527 -0.000 0.000 0.343 56 F C 1.126 176.926 175.800 -0.000 0.000 1.104 56 F CA -0.433 57.567 58.000 -0.000 0.000 1.161 56 F CB 0.955 39.955 39.000 -0.000 0.000 1.146 56 F HN -0.213 nan 8.300 nan 0.000 0.522 57 E N 3.402 123.670 120.200 0.114 0.000 2.398 57 E HA -0.006 4.344 4.350 0.000 0.000 0.263 57 E C -0.053 176.610 176.600 0.104 0.000 1.046 57 E CA -0.597 55.850 56.400 0.078 0.000 0.908 57 E CB 0.590 30.315 29.700 0.042 0.000 0.963 57 E HN 0.716 nan 8.360 nan 0.000 0.431 58 E N 4.695 124.937 120.200 0.069 0.000 2.502 58 E HA -0.035 4.315 4.350 0.000 0.000 0.261 58 E C -0.130 176.499 176.600 0.047 0.000 0.974 58 E CA -0.160 56.273 56.400 0.054 0.000 0.936 58 E CB 0.273 29.994 29.700 0.035 0.000 0.926 58 E HN 0.486 nan 8.360 nan 0.000 0.459 59 I N 1.181 121.774 120.570 0.038 0.000 2.577 59 I HA 0.429 4.599 4.170 0.000 0.000 0.300 59 I C -2.199 173.929 176.117 0.017 0.000 0.990 59 I CA -2.899 58.417 61.300 0.028 0.000 1.283 59 I CB 0.832 38.843 38.000 0.018 0.000 1.411 59 I HN 0.339 nan 8.210 nan 0.000 0.515 60 P HA 0.083 nan 4.420 nan 0.000 0.256 60 P C -0.423 176.881 177.300 0.006 0.000 1.173 60 P CA 0.523 63.628 63.100 0.010 0.000 0.768 60 P CB -0.030 31.675 31.700 0.008 0.000 0.758 61 E N 3.104 123.308 120.200 0.006 0.000 2.070 61 E HA 0.371 4.722 4.350 0.000 0.000 0.282 61 E C 0.170 176.771 176.600 0.002 0.000 1.104 61 E CA -0.281 56.120 56.400 0.003 0.000 0.876 61 E CB -0.201 nan 29.700 nan 0.000 1.055 61 E HN 0.641 nan 8.360 nan 0.000 0.401 64 L N 0.000 121.219 121.223 -0.006 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502