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 1tbz_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 0.000 176.286 176.300 -0.024 0.000 2.045 55 D CA 0.000 54.040 54.000 0.067 0.000 0.868 55 D CB 0.000 40.807 40.800 0.011 0.000 0.688 56 F N 2.781 122.731 119.950 -0.000 0.000 2.472 56 F HA 0.250 4.777 4.527 -0.000 0.000 0.364 56 F C 1.320 177.120 175.800 -0.000 0.000 1.090 56 F CA -0.395 57.605 58.000 -0.000 0.000 1.188 56 F CB 0.907 39.907 39.000 -0.000 0.000 1.105 56 F HN -0.039 nan 8.300 nan 0.000 0.536 57 E N 3.164 123.350 120.200 -0.023 0.000 2.392 57 E HA 0.040 4.379 4.350 -0.017 0.000 0.264 57 E C -0.470 176.175 176.600 0.075 0.000 1.024 57 E CA -0.856 55.553 56.400 0.015 0.000 0.903 57 E CB 0.601 30.287 29.700 -0.024 0.000 0.963 57 E HN 0.457 nan 8.360 nan 0.000 0.432 58 E N 3.038 123.273 120.200 0.058 0.000 2.437 58 E HA 0.101 4.441 4.350 -0.017 0.000 0.263 58 E C 0.132 176.762 176.600 0.051 0.000 1.030 58 E CA 0.339 56.773 56.400 0.056 0.000 0.934 58 E CB 0.244 29.965 29.700 0.035 0.000 0.943 58 E HN 0.500 nan 8.360 nan 0.000 0.444 59 I N -1.387 119.213 120.570 0.049 0.000 2.797 59 I HA 0.569 4.729 4.170 -0.017 0.000 0.307 59 I C -2.146 173.987 176.117 0.026 0.000 1.033 59 I CA -2.837 58.487 61.300 0.040 0.000 1.071 59 I CB 1.784 39.812 38.000 0.047 0.000 1.255 59 I HN 0.233 nan 8.210 nan 0.000 0.445 60 P HA 0.159 nan 4.420 nan 0.000 0.260 60 P C 0.626 177.934 177.300 0.013 0.000 1.185 60 P CA 0.343 63.452 63.100 0.015 0.000 0.763 60 P CB 0.575 32.283 31.700 0.013 0.000 0.776 61 E N 1.601 121.808 120.200 0.011 0.000 2.273 61 E HA -0.114 4.225 4.350 -0.017 0.000 0.198 61 E C 1.085 177.690 176.600 0.007 0.000 1.002 61 E CA 1.728 58.133 56.400 0.009 0.000 0.828 61 E CB -1.008 nan 29.700 nan 0.000 0.747 61 E HN 0.808 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.226 121.223 0.005 0.000 2.949 64 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 64 L CA 0.000 54.841 54.840 0.002 0.000 0.813 64 L CB 0.000 42.061 42.059 0.003 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502