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 1ypk_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 0.000 176.179 176.300 -0.202 0.000 2.045 1 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 F N 1.406 121.356 119.950 -0.000 0.000 2.396 2 F HA 0.262 4.789 4.527 -0.000 0.000 0.343 2 F C 1.415 177.214 175.800 -0.000 0.000 1.104 2 F CA -0.430 57.570 58.000 -0.000 0.000 1.161 2 F CB 0.994 39.994 39.000 -0.000 0.000 1.146 2 F HN 0.180 nan 8.300 nan 0.000 0.522 3 E N 3.295 123.572 120.200 0.129 0.000 2.414 3 E HA -0.028 4.324 4.350 0.004 0.000 0.263 3 E C -0.119 176.549 176.600 0.114 0.000 1.000 3 E CA -0.420 56.035 56.400 0.091 0.000 0.914 3 E CB 0.486 30.219 29.700 0.055 0.000 0.948 3 E HN 0.705 nan 8.360 nan 0.000 0.444 4 E N 4.890 125.134 120.200 0.074 0.000 2.413 4 E HA 0.035 4.387 4.350 0.004 0.000 0.263 4 E C 0.099 176.728 176.600 0.047 0.000 1.015 4 E CA -0.268 56.166 56.400 0.057 0.000 0.916 4 E CB 0.471 30.193 29.700 0.038 0.000 0.947 4 E HN 0.476 nan 8.360 nan 0.000 0.440 5 I N -0.507 120.085 120.570 0.036 0.000 2.676 5 I HA 0.508 4.681 4.170 0.004 0.000 0.309 5 I C -2.275 173.852 176.117 0.016 0.000 0.990 5 I CA -3.005 58.310 61.300 0.026 0.000 1.168 5 I CB 0.919 38.929 38.000 0.018 0.000 1.343 5 I HN 0.384 nan 8.210 nan 0.000 0.482 6 P HA 0.149 nan 4.420 nan 0.000 0.266 6 P C 0.823 178.127 177.300 0.006 0.000 1.195 6 P CA 0.377 63.482 63.100 0.009 0.000 0.768 6 P CB 0.671 32.376 31.700 0.008 0.000 0.838 7 E N 2.565 122.768 120.200 0.005 0.000 2.097 7 E HA -0.224 4.128 4.350 0.004 0.000 0.196 7 E C 0.853 177.454 176.600 0.001 0.000 1.000 7 E CA 1.682 58.084 56.400 0.003 0.000 0.804 7 E CB -1.168 28.534 29.700 0.003 0.000 0.740 7 E HN 0.807 nan 8.360 nan 0.000 0.454 10 L N 0.000 121.219 121.223 -0.007 0.000 2.949 10 L HA 0.000 4.342 4.340 0.004 0.000 0.249 10 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 10 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502