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 1uma_1_I DATA FIRST_RESID 55 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.134 176.300 -0.277 0.000 2.045 55 D CA 0.000 53.903 54.000 -0.162 0.000 0.868 55 D CB 0.000 40.643 40.800 -0.261 0.000 0.688 56 F N 2.764 122.714 119.950 -0.000 0.000 2.427 56 F HA 0.292 4.819 4.527 -0.000 0.000 0.352 56 F C 1.168 176.968 175.800 -0.000 0.000 1.100 56 F CA -0.326 57.674 58.000 -0.000 0.000 1.191 56 F CB 0.825 39.825 39.000 -0.000 0.000 1.128 56 F HN -0.149 nan 8.300 nan 0.000 0.533 57 E N 2.627 122.910 120.200 0.139 0.000 2.383 57 E HA 0.076 4.433 4.350 0.011 0.000 0.264 57 E C -0.660 176.007 176.600 0.112 0.000 1.050 57 E CA -0.891 55.563 56.400 0.089 0.000 0.896 57 E CB 0.619 30.350 29.700 0.052 0.000 0.982 57 E HN 0.490 nan 8.360 nan 0.000 0.424 58 E N 3.207 123.450 120.200 0.071 0.000 2.452 58 E HA 0.073 4.429 4.350 0.011 0.000 0.261 58 E C 0.131 176.759 176.600 0.046 0.000 0.987 58 E CA 0.319 56.752 56.400 0.055 0.000 0.926 58 E CB 0.166 29.888 29.700 0.036 0.000 0.934 58 E HN 0.459 nan 8.360 nan 0.000 0.452 59 I N -0.890 119.702 120.570 0.036 0.000 2.793 59 I HA 0.587 4.764 4.170 0.011 0.000 0.313 59 I C -2.023 174.104 176.117 0.015 0.000 0.998 59 I CA -2.708 58.607 61.300 0.025 0.000 1.140 59 I CB 1.164 39.172 38.000 0.015 0.000 1.327 59 I HN 0.225 nan 8.210 nan 0.000 0.491 60 P HA 0.120 nan 4.420 nan 0.000 0.271 60 P C 0.228 177.531 177.300 0.004 0.000 1.216 60 P CA -0.010 63.095 63.100 0.008 0.000 0.771 60 P CB 0.821 32.526 31.700 0.007 0.000 0.864 61 E N 1.527 121.730 120.200 0.004 0.000 2.267 61 E HA -0.151 4.205 4.350 0.011 0.000 0.197 61 E C 0.776 177.376 176.600 -0.000 0.000 0.998 61 E CA 0.440 56.841 56.400 0.002 0.000 0.830 61 E CB 0.288 29.989 29.700 0.003 0.000 0.751 61 E HN 0.574 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.218 121.223 -0.008 0.000 2.949 64 L HA 0.000 4.347 4.340 0.011 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502