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 1hes_1_P DATA FIRST_RESID 2 DATA SEQUENCE HLGTYGVFT 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.308 175.328 -0.033 0.000 0.993 2 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 2 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 3 L N 4.202 125.266 121.223 -0.266 0.000 2.693 3 L HA 0.175 4.515 4.340 0.000 0.000 0.292 3 L C 1.321 178.191 176.870 -0.000 0.000 1.243 3 L CA 2.632 57.383 54.840 -0.148 0.000 0.903 3 L CB -0.068 41.869 42.059 -0.204 0.000 1.160 3 L HN 1.074 nan 8.230 nan 0.000 0.496 4 G N 1.753 110.521 108.800 -0.053 0.000 2.175 4 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 4 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 4 G C 0.455 175.253 174.900 -0.170 0.000 0.982 4 G CA 0.190 45.233 45.100 -0.095 0.000 0.641 4 G HN 0.848 nan 8.290 nan 0.000 0.527 5 T N 0.959 115.458 114.554 -0.092 0.000 2.897 5 T HA 0.507 4.857 4.350 0.000 0.000 0.294 5 T C -0.135 174.487 174.700 -0.129 0.000 1.004 5 T CA 0.008 62.068 62.100 -0.066 0.000 1.106 5 T CB 0.902 69.790 68.868 0.033 0.000 0.949 5 T HN 0.175 nan 8.240 nan 0.000 0.520 6 Y N 1.301 121.631 120.300 0.050 0.000 2.319 6 Y HA 0.495 5.045 4.550 0.000 0.000 0.328 6 Y C 0.998 176.934 175.900 0.061 0.000 1.133 6 Y CA -0.299 57.834 58.100 0.056 0.000 1.265 6 Y CB 0.889 39.380 38.460 0.052 0.000 1.218 6 Y HN 0.759 nan 8.280 nan 0.000 0.508 7 G N 2.019 110.974 108.800 0.259 0.000 2.452 7 G HA2 0.539 4.499 3.960 0.000 0.000 0.324 7 G HA3 0.539 4.499 3.960 0.000 0.000 0.324 7 G C -0.870 174.168 174.900 0.230 0.000 1.214 7 G CA -0.895 44.319 45.100 0.188 0.000 0.947 7 G HN 0.669 nan 8.290 nan 0.000 0.478 8 V N -0.015 119.995 119.914 0.161 0.000 3.003 8 V HA 0.850 4.970 4.120 0.000 0.000 0.305 8 V C -0.091 176.135 176.094 0.219 0.000 1.078 8 V CA -0.645 61.725 62.300 0.116 0.000 1.083 8 V CB 0.483 32.331 31.823 0.040 0.000 1.039 8 V HN 0.916 nan 8.190 nan 0.000 0.481 9 F N -0.396 119.568 119.950 0.023 0.000 2.685 9 F HA 1.058 5.585 4.527 0.000 0.000 0.315 9 F C -0.350 175.457 175.800 0.012 0.000 1.126 9 F CA 0.023 58.035 58.000 0.019 0.000 0.950 9 F CB 1.258 40.273 39.000 0.024 0.000 1.360 9 F HN 1.160 nan 8.300 nan 0.000 0.469 10 T N 0.000 114.691 114.554 0.229 0.000 3.816 10 T HA 0.000 4.350 4.350 0.000 0.000 0.228 10 T CA 0.000 62.156 62.100 0.093 0.000 1.349 10 T CB 0.000 nan 68.868 nan 0.000 0.612 10 T HN 0.000 nan 8.240 nan 0.000 0.658