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 1cka_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPPALPPKK 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 1 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.332 4.752 4.420 -0.000 0.000 0.272 2 P C -1.855 175.445 177.300 -0.000 0.000 1.254 2 P CA -0.986 62.114 63.100 -0.000 0.000 0.795 2 P CB -0.007 31.693 31.700 -0.000 0.000 1.022 3 P HA 0.006 4.426 4.420 -0.000 0.000 0.277 3 P C -1.386 175.914 177.300 -0.000 0.000 1.271 3 P CA -0.623 62.477 63.100 -0.000 0.000 0.795 3 P CB 0.686 32.386 31.700 -0.000 0.000 1.101 4 A N 0.839 123.659 122.820 -0.000 0.000 2.511 4 A HA -0.032 4.288 4.320 -0.000 0.000 0.242 4 A C -1.127 176.456 177.584 -0.000 0.000 1.069 4 A CA 0.052 52.089 52.037 -0.000 0.000 0.763 4 A CB 0.312 19.312 19.000 -0.000 0.000 1.001 4 A HN 0.124 8.274 8.150 -0.000 0.000 0.498 5 L N 2.650 123.873 121.223 -0.000 0.000 2.313 5 L HA 0.208 4.548 4.340 -0.000 0.000 0.282 5 L C -0.947 175.923 176.870 -0.000 0.000 1.092 5 L CA -2.633 52.207 54.840 -0.000 0.000 0.831 5 L CB -0.476 41.583 42.059 -0.000 0.000 1.159 5 L HN -0.145 8.085 8.230 -0.000 0.000 0.442 6 P HA 0.313 4.733 4.420 -0.000 0.000 0.272 6 P C -2.557 174.743 177.300 -0.000 0.000 1.223 6 P CA -1.262 61.838 63.100 -0.000 0.000 0.784 6 P CB -0.302 31.398 31.700 -0.000 0.000 0.923 7 P HA 0.046 4.466 4.420 -0.000 0.000 0.274 7 P C -1.077 176.223 177.300 -0.000 0.000 1.231 7 P CA -0.405 62.695 63.100 -0.000 0.000 0.790 7 P CB 0.724 32.424 31.700 -0.000 0.000 0.951 8 K N 1.300 121.700 120.400 -0.000 0.000 2.143 8 K HA 0.110 4.430 4.320 -0.000 0.000 0.272 8 K C -0.475 176.125 176.600 -0.000 0.000 1.001 8 K CA -0.530 55.757 56.287 -0.000 0.000 0.915 8 K CB 0.958 33.458 32.500 -0.000 0.000 1.047 8 K HN 0.109 8.359 8.250 -0.000 0.000 0.458 9 K N 0.000 120.400 120.400 -0.000 0.000 2.780 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 9 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 9 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 9 K HN 0.000 8.250 8.250 -0.000 0.000 0.543