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 1c4v_1_3 DATA FIRST_RESID 559 DATA SEQUENCE DFEEIPGEXL 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 559 D HA 0.000 nan 4.640 nan 0.000 0.175 559 D C 0.000 176.306 176.300 0.010 0.000 2.045 559 D CA 0.000 54.052 54.000 0.087 0.000 0.868 559 D CB 0.000 40.862 40.800 0.104 0.000 0.688 560 F N 2.878 122.828 119.950 -0.000 0.000 2.467 560 F HA 0.294 4.821 4.527 -0.000 0.000 0.362 560 F C 0.966 176.766 175.800 -0.000 0.000 1.090 560 F CA -0.196 57.804 58.000 -0.000 0.000 1.202 560 F CB 0.974 39.974 39.000 -0.000 0.000 1.113 560 F HN -0.069 nan 8.300 nan 0.000 0.541 561 E N 3.599 123.787 120.200 -0.020 0.000 2.338 561 E HA 0.090 4.430 4.350 -0.017 0.000 0.272 561 E C -0.531 176.120 176.600 0.085 0.000 1.029 561 E CA -0.874 55.538 56.400 0.020 0.000 0.872 561 E CB 0.595 30.280 29.700 -0.025 0.000 1.015 561 E HN 0.508 nan 8.360 nan 0.000 0.417 562 E N 2.752 122.991 120.200 0.065 0.000 2.653 562 E HA 0.010 4.350 4.350 -0.017 0.000 0.264 562 E C -0.075 176.557 176.600 0.054 0.000 0.949 562 E CA 0.615 57.050 56.400 0.059 0.000 0.953 562 E CB -0.156 29.566 29.700 0.036 0.000 0.925 562 E HN 0.458 nan 8.360 nan 0.000 0.475 563 I N -1.277 119.324 120.570 0.052 0.000 2.648 563 I HA 0.496 4.656 4.170 -0.017 0.000 0.304 563 I C -2.195 173.939 176.117 0.028 0.000 1.009 563 I CA -3.079 58.247 61.300 0.043 0.000 1.114 563 I CB 1.211 39.240 38.000 0.049 0.000 1.293 563 I HN 0.245 nan 8.210 nan 0.000 0.449 564 P HA 0.031 nan 4.420 nan 0.000 0.256 564 P C 1.074 178.382 177.300 0.014 0.000 1.189 564 P CA 0.256 63.366 63.100 0.017 0.000 0.808 564 P CB 0.546 32.255 31.700 0.015 0.000 0.793 565 G N 3.942 112.749 108.800 0.012 0.000 2.562 565 G HA2 -0.268 3.682 3.960 -0.017 0.000 0.223 565 G HA3 -0.268 3.682 3.960 -0.017 0.000 0.223 565 G C 0.718 175.622 174.900 0.007 0.000 1.102 565 G CA 0.490 45.596 45.100 0.009 0.000 0.742 565 G HN 0.679 nan 8.290 nan 0.000 0.587 568 L N 0.000 121.225 121.223 0.003 0.000 2.949 568 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 568 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 568 L CB 0.000 42.059 42.059 0.001 0.000 0.961 568 L HN 0.000 nan 8.230 nan 0.000 0.502