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 1hxf_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPGEYL 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 0.000 176.169 176.300 -0.219 0.000 2.045 55 D CA 0.000 53.919 54.000 -0.135 0.000 0.868 55 D CB 0.000 40.668 40.800 -0.220 0.000 0.688 56 F N 2.817 122.769 119.950 0.004 0.000 2.495 56 F HA 0.252 4.786 4.527 0.012 0.000 0.365 56 F C 1.150 176.955 175.800 0.008 0.000 1.090 56 F CA -0.068 57.935 58.000 0.005 0.000 1.235 56 F CB 0.590 39.593 39.000 0.004 0.000 1.119 56 F HN -0.106 nan 8.300 nan 0.000 0.562 57 E N 2.513 122.801 120.200 0.147 0.000 2.374 57 E HA 0.122 4.484 4.350 0.021 0.000 0.260 57 E C -0.707 175.968 176.600 0.125 0.000 1.101 57 E CA -0.966 55.493 56.400 0.099 0.000 0.907 57 E CB 0.648 30.387 29.700 0.064 0.000 1.014 57 E HN 0.512 nan 8.360 nan 0.000 0.427 58 E N 2.447 122.701 120.200 0.089 0.000 2.414 58 E HA 0.160 4.522 4.350 0.021 0.000 0.263 58 E C -0.083 176.568 176.600 0.086 0.000 1.000 58 E CA 0.278 56.725 56.400 0.078 0.000 0.914 58 E CB 0.171 29.904 29.700 0.056 0.000 0.948 58 E HN 0.467 nan 8.360 nan 0.000 0.444 59 I N -1.405 119.220 120.570 0.090 0.000 2.648 59 I HA 0.589 4.771 4.170 0.021 0.000 0.304 59 I C -2.171 174.022 176.117 0.127 0.000 1.009 59 I CA -3.019 58.357 61.300 0.125 0.000 1.114 59 I CB 1.267 39.341 38.000 0.124 0.000 1.293 59 I HN 0.216 nan 8.210 nan 0.000 0.449 60 P HA 0.111 nan 4.420 nan 0.000 0.264 60 P C 0.887 178.222 177.300 0.059 0.000 1.183 60 P CA -0.017 63.113 63.100 0.049 0.000 0.763 60 P CB 0.787 32.425 31.700 -0.105 0.000 0.807 61 G N 2.801 111.605 108.800 0.005 0.000 2.448 61 G HA2 -0.228 3.745 3.960 0.021 0.000 0.219 61 G HA3 -0.228 3.745 3.960 0.021 0.000 0.219 61 G C 1.132 176.033 174.900 0.002 0.000 1.127 61 G CA 0.213 45.321 45.100 0.014 0.000 0.766 61 G HN 0.668 nan 8.290 nan 0.000 0.552 62 E N 0.316 120.467 120.200 -0.082 0.000 2.267 62 E HA -0.200 4.163 4.350 0.021 0.000 0.197 62 E C 1.572 178.193 176.600 0.035 0.000 0.998 62 E CA 0.822 57.163 56.400 -0.099 0.000 0.830 62 E CB -0.537 29.010 29.700 -0.256 0.000 0.751 62 E HN 0.514 nan 8.360 nan 0.000 0.491 63 Y N 0.810 121.108 120.300 -0.003 0.000 2.519 63 Y HA 0.228 4.783 4.550 0.009 0.000 0.287 63 Y C 1.472 177.366 175.900 -0.010 0.000 1.128 63 Y CA 0.018 58.115 58.100 -0.006 0.000 1.282 63 Y CB -0.054 38.404 38.460 -0.005 0.000 1.027 63 Y HN -0.074 nan 8.280 nan 0.000 0.551 64 L N 0.000 121.299 121.223 0.126 0.000 2.949 64 L HA 0.000 4.352 4.340 0.021 0.000 0.249 64 L CA 0.000 54.878 54.840 0.063 0.000 0.813 64 L CB 0.000 42.086 42.059 0.045 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502