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 1ghw_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 4.606 4.640 -0.057 0.000 0.175 55 D C 0.000 176.228 176.300 -0.120 0.000 2.045 55 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 55 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 56 F N 1.920 121.870 119.950 -0.000 0.000 2.399 56 F HA 0.121 4.648 4.527 -0.000 0.000 0.342 56 F C 0.028 175.828 175.800 -0.000 0.000 1.106 56 F CA -0.422 57.578 58.000 -0.000 0.000 1.196 56 F CB 1.058 40.059 39.000 -0.000 0.000 1.163 56 F HN -0.398 8.141 8.300 0.398 0.000 0.547 57 E N 2.052 122.327 120.200 0.125 0.000 2.349 57 E HA -0.001 4.383 4.350 0.057 0.000 0.262 57 E C -0.653 176.009 176.600 0.102 0.000 1.088 57 E CA -0.481 55.965 56.400 0.076 0.000 0.899 57 E CB 1.266 30.989 29.700 0.038 0.000 1.044 57 E HN -0.025 8.395 8.360 0.100 0.000 0.420 58 E N 1.722 121.961 120.200 0.065 0.000 2.383 58 E HA 0.003 4.388 4.350 0.059 0.000 0.264 58 E C -0.754 175.874 176.600 0.046 0.000 1.050 58 E CA 0.218 56.650 56.400 0.052 0.000 0.896 58 E CB 0.336 30.057 29.700 0.034 0.000 0.982 58 E HN 0.024 8.414 8.360 0.050 0.000 0.424 59 I N -2.852 117.741 120.570 0.038 0.000 2.797 59 I HA 0.503 4.692 4.170 0.033 0.000 0.307 59 I C -2.285 173.843 176.117 0.019 0.000 1.033 59 I CA -3.413 57.905 61.300 0.030 0.000 1.071 59 I CB 1.009 39.026 38.000 0.029 0.000 1.255 59 I HN -0.334 7.896 8.210 0.034 0.000 0.445 60 P HA 0.002 4.428 4.420 0.011 0.000 0.264 60 P C -0.595 176.710 177.300 0.007 0.000 1.193 60 P CA -0.177 62.929 63.100 0.010 0.000 0.763 60 P CB 0.712 32.418 31.700 0.009 0.000 0.810 61 E N 2.898 123.101 120.200 0.006 0.000 2.169 61 E HA -0.439 3.913 4.350 0.003 0.000 0.202 61 E C 0.951 177.552 176.600 0.002 0.000 1.016 61 E CA 2.098 58.501 56.400 0.003 0.000 0.817 61 E CB 0.322 30.024 29.700 0.003 0.000 0.736 61 E HN 0.371 8.736 8.360 0.007 0.000 0.462 65 Q N 0.000 119.797 119.800 -0.004 0.000 0.000 65 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 65 Q CA 0.000 55.801 55.803 -0.004 0.000 0.000 65 Q CB 0.000 28.736 28.738 -0.004 0.000 0.000 65 Q HN 0.000 8.268 8.270 -0.003 0.000 0.000