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 1c4y_1_3 DATA FIRST_RESID 559 DATA SEQUENCE DFEGIPGEXL 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 0.000 176.208 176.300 -0.153 0.000 2.045 559 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 559 D CB 0.000 40.680 40.800 -0.200 0.000 0.688 560 F N 2.311 122.261 119.950 -0.000 0.000 2.572 560 F HA 0.283 4.810 4.527 -0.000 0.000 0.370 560 F C 1.331 177.131 175.800 -0.000 0.000 1.103 560 F CA 0.064 58.064 58.000 -0.000 0.000 1.286 560 F CB 0.549 39.549 39.000 -0.000 0.000 1.105 560 F HN -0.102 nan 8.300 nan 0.000 0.583 561 E N 1.510 121.802 120.200 0.153 0.000 2.343 561 E HA 0.350 4.700 4.350 0.000 0.000 0.269 561 E C 0.238 176.902 176.600 0.106 0.000 1.047 561 E CA -0.611 55.844 56.400 0.092 0.000 0.874 561 E CB 0.915 30.647 29.700 0.054 0.000 1.033 561 E HN 0.787 nan 8.360 nan 0.000 0.409 562 G N 3.709 112.550 108.800 0.069 0.000 2.380 562 G HA2 0.290 4.250 3.960 0.000 0.000 0.242 562 G HA3 0.290 4.250 3.960 0.000 0.000 0.242 562 G C 0.100 175.025 174.900 0.042 0.000 1.298 562 G CA -0.279 44.851 45.100 0.051 0.000 0.878 562 G HN 0.584 nan 8.290 nan 0.000 0.542 563 I N 0.581 121.170 120.570 0.032 0.000 2.488 563 I HA 0.549 4.719 4.170 0.000 0.000 0.299 563 I C -2.010 174.116 176.117 0.014 0.000 0.984 563 I CA -2.710 58.605 61.300 0.024 0.000 1.250 563 I CB 1.255 39.266 38.000 0.018 0.000 1.389 563 I HN 0.221 nan 8.210 nan 0.000 0.488 564 P HA 0.030 nan 4.420 nan 0.000 0.261 564 P C 1.028 178.331 177.300 0.004 0.000 1.165 564 P CA 0.235 63.340 63.100 0.008 0.000 0.759 564 P CB 0.554 32.258 31.700 0.008 0.000 0.772 565 G N 2.979 111.781 108.800 0.004 0.000 2.469 565 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 565 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 565 G C 0.547 175.446 174.900 -0.001 0.000 1.136 565 G CA 0.757 45.858 45.100 0.001 0.000 0.759 565 G HN 0.771 nan 8.290 nan 0.000 0.562 568 L N 0.000 121.218 121.223 -0.008 0.000 2.949 568 L HA 0.000 4.340 4.340 0.000 0.000 0.249 568 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 568 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 568 L HN 0.000 nan 8.230 nan 0.000 0.502