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 1c1w_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 4.578 4.640 -0.104 0.000 0.175 55 D C 0.000 176.166 176.300 -0.223 0.000 2.045 55 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 55 D CB 0.000 40.674 40.800 -0.210 0.000 0.688 56 F N 2.214 122.164 119.950 -0.000 0.000 2.444 56 F HA 0.244 4.771 4.527 -0.000 0.000 0.331 56 F C 0.342 176.142 175.800 -0.000 0.000 1.167 56 F CA 0.243 58.243 58.000 -0.000 0.000 1.262 56 F CB 1.066 40.066 39.000 -0.000 0.000 1.196 56 F HN -0.271 8.217 8.300 0.313 0.000 0.583 57 E N 0.701 120.986 120.200 0.142 0.000 2.283 57 E HA 0.082 4.466 4.350 0.057 0.000 0.271 57 E C -1.500 175.157 176.600 0.096 0.000 1.031 57 E CA -0.882 55.566 56.400 0.080 0.000 0.868 57 E CB 1.312 31.040 29.700 0.046 0.000 1.094 57 E HN 0.152 8.613 8.360 0.168 0.000 0.401 58 E N 3.347 123.584 120.200 0.062 0.000 2.437 58 E HA -0.047 4.334 4.350 0.052 0.000 0.263 58 E C -1.042 175.584 176.600 0.043 0.000 1.030 58 E CA 0.916 57.344 56.400 0.048 0.000 0.934 58 E CB 0.500 30.218 29.700 0.031 0.000 0.943 58 E HN 0.309 8.698 8.360 0.049 0.000 0.444 59 I N -3.769 116.821 120.570 0.033 0.000 2.846 59 I HA 0.485 4.673 4.170 0.029 0.000 0.307 59 I C -2.393 173.733 176.117 0.016 0.000 1.053 59 I CA -3.637 57.679 61.300 0.026 0.000 1.050 59 I CB 1.506 39.520 38.000 0.023 0.000 1.239 59 I HN -0.365 7.862 8.210 0.029 0.000 0.439 60 P HA 0.088 4.513 4.420 0.009 0.000 0.258 60 P C -0.653 176.650 177.300 0.006 0.000 1.187 60 P CA 0.208 63.314 63.100 0.009 0.000 0.767 60 P CB 0.538 32.243 31.700 0.008 0.000 0.770 61 E N 3.604 123.807 120.200 0.005 0.000 2.164 61 E HA -0.485 3.867 4.350 0.003 0.000 0.206 61 E C 0.933 177.534 176.600 0.001 0.000 1.032 61 E CA 2.244 58.646 56.400 0.003 0.000 0.832 61 E CB 0.331 30.032 29.700 0.003 0.000 0.742 61 E HN 0.367 8.731 8.360 0.007 0.000 0.460 65 Q N 0.000 119.797 119.800 -0.005 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 -0.004 0.000 0.000