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 1c1v_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 4.596 4.640 -0.073 0.000 0.175 55 D C 0.000 176.204 176.300 -0.160 0.000 2.045 55 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 55 D CB 0.000 40.712 40.800 -0.147 0.000 0.688 56 F N 1.646 121.596 119.950 -0.000 0.000 2.399 56 F HA 0.142 4.669 4.527 -0.000 0.000 0.313 56 F C -0.344 175.456 175.800 -0.000 0.000 1.202 56 F CA -0.389 57.611 58.000 -0.000 0.000 1.192 56 F CB 0.820 39.820 39.000 -0.000 0.000 1.256 56 F HN -0.580 7.963 8.300 0.404 0.000 0.558 57 E N 0.831 121.134 120.200 0.171 0.000 2.214 57 E HA 0.118 4.510 4.350 0.069 0.000 0.274 57 E C -0.839 175.821 176.600 0.100 0.000 0.977 57 E CA -0.580 55.876 56.400 0.093 0.000 0.827 57 E CB 1.131 30.864 29.700 0.055 0.000 1.130 57 E HN 0.087 8.578 8.360 0.218 0.000 0.394 58 E N 2.810 123.049 120.200 0.065 0.000 2.568 58 E HA -0.154 4.224 4.350 0.047 0.000 0.262 58 E C -0.488 176.136 176.600 0.040 0.000 0.961 58 E CA 0.993 57.420 56.400 0.046 0.000 0.945 58 E CB 0.183 29.902 29.700 0.031 0.000 0.924 58 E HN 0.305 8.698 8.360 0.054 0.000 0.467 59 I N -2.267 118.321 120.570 0.030 0.000 2.750 59 I HA 0.501 4.688 4.170 0.028 0.000 0.308 59 I C -2.315 173.811 176.117 0.014 0.000 1.016 59 I CA -3.685 57.629 61.300 0.023 0.000 1.098 59 I CB 1.367 39.377 38.000 0.017 0.000 1.279 59 I HN -0.375 7.849 8.210 0.024 0.000 0.454 60 P HA 0.009 4.434 4.420 0.009 0.000 0.250 60 P C -0.220 177.083 177.300 0.004 0.000 1.161 60 P CA 0.473 63.578 63.100 0.008 0.000 0.863 60 P CB -0.145 31.559 31.700 0.007 0.000 0.827 61 E N 3.919 124.122 120.200 0.004 0.000 2.276 61 E HA -0.576 3.774 4.350 0.001 0.000 0.226 61 E C 0.792 177.391 176.600 -0.001 0.000 1.090 61 E CA 2.531 58.932 56.400 0.001 0.000 0.930 61 E CB 0.322 30.023 29.700 0.002 0.000 0.791 61 E HN 0.320 8.683 8.360 0.006 0.000 0.467 65 Q N 0.000 119.796 119.800 -0.007 0.000 0.000 65 Q HA 0.000 4.338 4.340 -0.004 0.000 0.000 65 Q CA 0.000 55.800 55.803 -0.005 0.000 0.000 65 Q CB 0.000 28.735 28.738 -0.005 0.000 0.000 65 Q HN 0.000 8.267 8.270 -0.006 0.000 0.000