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 1ypl_1_I DATA FIRST_RESID 1 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.216 176.300 -0.141 0.000 2.045 1 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 1 D CB 0.000 40.835 40.800 0.058 0.000 0.688 2 F N 1.476 121.426 119.950 -0.000 0.000 2.472 2 F HA 0.236 4.763 4.527 -0.000 0.000 0.364 2 F C 1.537 177.337 175.800 -0.000 0.000 1.090 2 F CA -0.082 57.918 58.000 -0.000 0.000 1.188 2 F CB 0.678 39.678 39.000 -0.000 0.000 1.105 2 F HN 0.197 nan 8.300 nan 0.000 0.536 3 E N 2.740 123.004 120.200 0.107 0.000 2.415 3 E HA 0.168 4.517 4.350 -0.003 0.000 0.262 3 E C 0.138 176.801 176.600 0.105 0.000 1.038 3 E CA -0.209 56.237 56.400 0.078 0.000 0.921 3 E CB 0.658 30.382 29.700 0.040 0.000 0.950 3 E HN 0.721 nan 8.360 nan 0.000 0.438 4 E N 4.065 124.306 120.200 0.069 0.000 2.392 4 E HA 0.241 4.590 4.350 -0.003 0.000 0.264 4 E C 0.230 176.859 176.600 0.047 0.000 1.024 4 E CA 0.268 56.702 56.400 0.056 0.000 0.903 4 E CB 0.095 29.817 29.700 0.037 0.000 0.963 4 E HN 0.511 nan 8.360 nan 0.000 0.432 5 I N -1.308 119.285 120.570 0.038 0.000 2.676 5 I HA 0.688 4.856 4.170 -0.003 0.000 0.309 5 I C -2.183 173.945 176.117 0.018 0.000 0.990 5 I CA -2.528 58.789 61.300 0.029 0.000 1.168 5 I CB 1.384 39.398 38.000 0.024 0.000 1.343 5 I HN 0.247 nan 8.210 nan 0.000 0.482 6 P HA 0.131 nan 4.420 nan 0.000 0.261 6 P C 0.774 178.078 177.300 0.007 0.000 1.183 6 P CA 0.417 63.523 63.100 0.010 0.000 0.761 6 P CB 0.709 32.414 31.700 0.009 0.000 0.785 7 E N 1.923 122.126 120.200 0.006 0.000 2.233 7 E HA -0.153 4.196 4.350 -0.003 0.000 0.199 7 E C 1.120 177.720 176.600 0.001 0.000 1.004 7 E CA 1.783 58.185 56.400 0.003 0.000 0.819 7 E CB -1.372 28.330 29.700 0.003 0.000 0.738 7 E HN 0.799 nan 8.360 nan 0.000 0.478 10 L N 0.000 121.220 121.223 -0.005 0.000 2.949 10 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 10 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 10 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502