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 1c5n_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 4.598 4.640 -0.070 0.000 0.175 55 D C 0.000 176.203 176.300 -0.161 0.000 2.045 55 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 55 D CB 0.000 40.714 40.800 -0.143 0.000 0.688 56 F N 2.076 122.026 119.950 -0.000 0.000 2.471 56 F HA 0.051 4.578 4.527 -0.000 0.000 0.353 56 F C 0.116 175.916 175.800 -0.000 0.000 1.113 56 F CA -0.167 57.833 58.000 -0.000 0.000 1.262 56 F CB 0.850 39.850 39.000 -0.000 0.000 1.146 56 F HN -0.428 8.095 8.300 0.371 0.000 0.578 57 E N 2.154 122.424 120.200 0.116 0.000 2.373 57 E HA -0.012 4.369 4.350 0.052 0.000 0.263 57 E C -0.559 176.102 176.600 0.103 0.000 1.073 57 E CA -0.341 56.103 56.400 0.073 0.000 0.894 57 E CB 1.058 30.781 29.700 0.038 0.000 1.008 57 E HN 0.041 8.452 8.360 0.086 0.000 0.420 58 E N 2.848 123.089 120.200 0.067 0.000 2.418 58 E HA -0.110 4.276 4.350 0.060 0.000 0.261 58 E C -0.610 176.019 176.600 0.047 0.000 1.070 58 E CA 0.388 56.820 56.400 0.054 0.000 0.931 58 E CB 0.598 30.319 29.700 0.035 0.000 0.954 58 E HN 0.105 8.496 8.360 0.051 0.000 0.439 59 I N -1.011 119.581 120.570 0.037 0.000 2.693 59 I HA 0.511 4.701 4.170 0.032 0.000 0.303 59 I C -2.393 173.735 176.117 0.018 0.000 1.025 59 I CA -3.608 57.709 61.300 0.029 0.000 1.086 59 I CB 1.350 39.365 38.000 0.026 0.000 1.268 59 I HN -0.203 8.026 8.210 0.032 0.000 0.440 60 P HA 0.086 4.513 4.420 0.011 0.000 0.264 60 P C -0.302 177.002 177.300 0.007 0.000 1.193 60 P CA -0.376 62.730 63.100 0.010 0.000 0.763 60 P CB 0.859 32.565 31.700 0.009 0.000 0.810 61 E N 1.847 122.050 120.200 0.006 0.000 2.233 61 E HA -0.404 3.947 4.350 0.002 0.000 0.199 61 E C 0.756 177.357 176.600 0.001 0.000 1.004 61 E CA 2.121 58.523 56.400 0.003 0.000 0.819 61 E CB 0.394 30.096 29.700 0.003 0.000 0.738 61 E HN 0.446 8.810 8.360 0.007 0.000 0.478 64 L N 0.000 121.220 121.223 -0.006 0.000 2.949 64 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 64 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 64 L HN 0.000 8.228 8.230 -0.004 0.000 0.502