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 3biu_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 0.000 176.224 176.300 -0.127 0.000 2.045 55 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 55 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 56 F N 1.698 121.648 119.950 -0.000 0.000 2.404 56 F HA 0.276 4.803 4.527 -0.000 0.000 0.345 56 F C 1.287 177.087 175.800 -0.000 0.000 1.110 56 F CA -0.476 57.524 58.000 -0.000 0.000 1.130 56 F CB 1.128 40.128 39.000 -0.000 0.000 1.129 56 F HN 0.211 nan 8.300 nan 0.000 0.500 57 E N 3.471 123.745 120.200 0.122 0.000 2.392 57 E HA 0.041 4.387 4.350 -0.006 0.000 0.264 57 E C -0.332 176.332 176.600 0.107 0.000 1.024 57 E CA -0.618 55.831 56.400 0.082 0.000 0.903 57 E CB 0.522 30.247 29.700 0.040 0.000 0.963 57 E HN 0.702 nan 8.360 nan 0.000 0.432 58 E N 4.924 125.166 120.200 0.069 0.000 2.452 58 E HA 0.031 4.377 4.350 -0.006 0.000 0.261 58 E C 0.382 177.012 176.600 0.049 0.000 0.987 58 E CA -0.233 56.200 56.400 0.055 0.000 0.926 58 E CB 0.435 30.156 29.700 0.036 0.000 0.934 58 E HN 0.440 nan 8.360 nan 0.000 0.452 59 I N -0.774 119.822 120.570 0.042 0.000 2.783 59 I HA 0.485 4.651 4.170 -0.006 0.000 0.312 59 I C -2.171 173.958 176.117 0.021 0.000 0.988 59 I CA -2.895 58.425 61.300 0.033 0.000 1.182 59 I CB 0.266 38.284 38.000 0.030 0.000 1.368 59 I HN 0.388 nan 8.210 nan 0.000 0.511 60 P HA 0.183 nan 4.420 nan 0.000 0.268 60 P C 0.737 178.043 177.300 0.009 0.000 1.208 60 P CA 0.209 63.316 63.100 0.012 0.000 0.777 60 P CB 0.483 32.189 31.700 0.010 0.000 0.875 61 E N 1.716 121.920 120.200 0.007 0.000 2.110 61 E HA -0.163 4.184 4.350 -0.006 0.000 0.193 61 E C 0.927 177.529 176.600 0.003 0.000 0.988 61 E CA 1.138 57.541 56.400 0.004 0.000 0.804 61 E CB -0.853 nan 29.700 nan 0.000 0.745 61 E HN 0.751 nan 8.360 nan 0.000 0.458 64 L N 0.000 121.221 121.223 -0.004 0.000 2.949 64 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 64 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 64 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502