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 1xyr_1_5 DATA FIRST_RESID 1 DATA SEQUENCE GLPVMNTPGS NQ 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 L N -2.904 118.319 121.223 -0.000 0.000 0.000 2 L HA 1.148 5.488 4.340 -0.000 0.000 0.000 2 L C -1.527 175.343 176.870 -0.000 0.000 0.000 2 L CA 0.252 55.093 54.840 -0.000 0.000 0.000 2 L CB -0.090 41.969 42.059 -0.000 0.000 0.000 2 L HN 2.812 11.042 8.230 -0.000 0.000 0.000 3 P HA 1.245 5.665 4.420 -0.000 0.000 0.000 3 P C -1.157 176.143 177.300 -0.000 0.000 0.000 3 P CA 0.514 63.614 63.100 -0.000 0.000 0.000 3 P CB 0.342 32.042 31.700 -0.000 0.000 0.000 4 V N -3.772 116.142 119.914 -0.000 0.000 0.000 4 V HA 1.183 5.303 4.120 -0.000 0.000 0.000 4 V C -0.183 175.911 176.094 -0.000 0.000 0.000 4 V CA 0.430 62.730 62.300 -0.000 0.000 0.000 4 V CB 0.323 32.146 31.823 -0.000 0.000 0.000 4 V HN 2.811 11.001 8.190 -0.000 0.000 0.000 5 M N -0.909 118.691 119.600 -0.000 0.000 0.000 5 M HA 1.186 5.666 4.480 -0.000 0.000 0.000 5 M C -0.385 175.915 176.300 -0.000 0.000 0.000 5 M CA 0.615 55.915 55.300 -0.000 0.000 0.000 5 M CB 0.299 32.899 32.600 -0.000 0.000 0.000 5 M HN 3.123 11.413 8.290 -0.000 0.000 0.000 6 N N -1.776 116.924 118.700 -0.000 0.000 0.000 6 N HA 1.181 5.921 4.740 -0.000 0.000 0.000 6 N C -0.030 175.480 175.510 -0.000 0.000 0.000 6 N CA 0.994 54.044 53.050 -0.000 0.000 0.000 6 N CB 0.088 38.575 38.487 -0.000 0.000 0.000 6 N HN 3.248 11.629 8.380 -0.000 0.000 0.000 7 T N -2.372 112.182 114.554 -0.000 0.000 0.000 7 T HA 1.158 5.508 4.350 -0.000 0.000 0.000 7 T C -1.565 173.135 174.700 -0.000 0.000 0.000 7 T CA 0.713 62.813 62.100 -0.000 0.000 0.000 7 T CB -0.081 68.787 68.868 -0.000 0.000 0.000 7 T HN 2.635 10.875 8.240 -0.000 0.000 0.000 8 P HA 1.055 5.475 4.420 -0.000 0.000 0.000 8 P C -0.742 176.558 177.300 -0.000 0.000 0.000 8 P CA 0.403 63.503 63.100 -0.000 0.000 0.000 8 P CB 0.758 32.458 31.700 -0.000 0.000 0.000 9 G N -2.471 106.329 108.800 -0.000 0.000 0.000 9 G HA2 0.975 4.935 3.960 -0.000 0.000 0.000 9 G HA3 0.975 4.935 3.960 -0.000 0.000 0.000 9 G C -0.353 174.547 174.900 -0.000 0.000 0.000 9 G CA 1.248 46.349 45.100 -0.000 0.000 0.000 9 G HN 2.148 10.438 8.290 -0.000 0.000 0.000 10 S N -2.654 113.046 115.700 -0.000 0.000 0.000 10 S HA 1.128 5.598 4.470 -0.000 0.000 0.000 10 S C -0.271 174.329 174.600 -0.000 0.000 0.000 10 S CA 0.835 59.035 58.200 -0.000 0.000 0.000 10 S CB 0.186 63.386 63.200 -0.000 0.000 0.000 10 S HN 2.790 11.100 8.310 -0.000 0.000 0.000 11 N N -2.029 116.671 118.700 -0.000 0.000 0.000 11 N HA 1.094 5.834 4.740 -0.000 0.000 0.000 11 N C -0.478 175.032 175.510 -0.000 0.000 0.000 11 N CA 1.254 54.304 53.050 -0.000 0.000 0.000 11 N CB -0.278 38.209 38.487 -0.000 0.000 0.000 11 N HN 2.661 11.040 8.380 -0.000 0.000 0.000 12 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 12 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 12 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 12 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 12 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481