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 1jac_1_D DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG SWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 5 G N 1.166 109.965 108.800 -0.000 0.000 2.383 5 G HA2 -0.207 3.753 3.960 0.000 0.000 0.229 5 G HA3 -0.207 3.753 3.960 0.000 0.000 0.229 5 G C -0.398 174.502 174.900 0.000 0.000 1.089 5 G CA 0.709 45.809 45.100 0.000 0.000 0.640 5 G HN 0.837 nan 8.290 nan 0.000 0.510 6 K N 1.192 121.593 120.400 0.000 0.000 2.130 6 K HA 0.686 5.006 4.320 0.000 0.000 0.268 6 K C 0.308 176.909 176.600 0.001 0.000 0.983 6 K CA 0.010 56.298 56.287 0.001 0.000 0.893 6 K CB 1.901 34.401 32.500 0.000 0.000 1.066 6 K HN 0.204 nan 8.250 nan 0.000 0.450 7 S N 1.894 117.595 115.700 0.001 0.000 2.585 7 S HA 0.077 4.547 4.470 0.000 0.000 0.273 7 S C -0.790 173.811 174.600 0.002 0.000 1.339 7 S CA -0.590 57.611 58.200 0.002 0.000 1.028 7 S CB 0.290 63.492 63.200 0.003 0.000 0.906 7 S HN 0.541 nan 8.310 nan 0.000 0.528 8 Q N 1.228 121.029 119.800 0.002 0.000 2.413 8 Q HA 0.718 5.058 4.340 0.000 0.000 0.276 8 Q C -0.891 175.111 176.000 0.003 0.000 1.099 8 Q CA -0.955 54.849 55.803 0.002 0.000 0.814 8 Q CB 1.931 30.669 28.738 0.000 0.000 1.379 8 Q HN 0.513 nan 8.270 nan 0.000 0.436 9 T N -0.514 114.043 114.554 0.004 0.000 2.883 9 T HA 0.351 4.701 4.350 0.000 0.000 0.301 9 T C -1.206 173.498 174.700 0.007 0.000 1.158 9 T CA -0.553 61.551 62.100 0.007 0.000 1.007 9 T CB 1.911 70.784 68.868 0.010 0.000 1.186 9 T HN 0.729 nan 8.240 nan 0.000 0.499 10 V N 5.313 125.233 119.914 0.010 0.000 2.521 10 V HA 0.637 4.757 4.120 0.000 0.000 0.286 10 V C -0.118 175.984 176.094 0.015 0.000 1.034 10 V CA -0.018 62.288 62.300 0.010 0.000 1.045 10 V CB -0.293 31.538 31.823 0.013 0.000 0.974 10 V HN 0.800 nan 8.190 nan 0.000 0.480 11 I N 6.196 126.770 120.570 0.006 0.000 2.433 11 I HA 0.762 4.932 4.170 0.000 0.000 0.292 11 I C -0.790 175.324 176.117 -0.006 0.000 1.001 11 I CA -0.322 60.984 61.300 0.009 0.000 1.119 11 I CB 1.935 39.937 38.000 0.003 0.000 1.289 11 I HN 0.547 nan 8.210 nan 0.000 0.438 12 V N 7.998 127.924 119.914 0.020 0.000 2.513 12 V HA 0.979 5.099 4.120 0.000 0.000 0.299 12 V C 0.579 176.574 176.094 -0.164 0.000 1.035 12 V CA 0.903 63.195 62.300 -0.014 0.000 0.889 12 V CB 0.666 32.560 31.823 0.118 0.000 0.988 12 V HN 1.455 nan 8.190 nan 0.000 0.440 13 G N 4.398 112.912 108.800 -0.477 0.000 2.475 13 G HA2 0.109 4.069 3.960 0.000 0.000 0.223 13 G HA3 0.109 4.069 3.960 0.000 0.000 0.223 13 G C 0.114 174.632 174.900 -0.637 0.000 1.201 13 G CA 0.173 44.637 45.100 -1.060 0.000 0.962 13 G HN 2.235 nan 8.290 nan 0.000 0.586 14 S N -1.763 113.566 115.700 -0.618 0.000 3.489 14 S HA 0.068 4.538 4.470 0.000 0.000 0.774 14 S C -0.986 173.410 174.600 -0.341 0.000 0.398 14 S CA 0.627 58.663 58.200 -0.273 0.000 1.307 14 S CB -1.392 61.680 63.200 -0.213 0.000 0.737 14 S HN 1.301 nan 8.310 nan 0.000 1.066 15 W N 3.392 124.692 121.300 -0.000 0.000 2.429 15 W HA 0.580 5.240 4.660 -0.000 0.000 0.314 15 W C 0.856 177.375 176.519 -0.000 0.000 1.062 15 W CA 0.543 57.888 57.345 -0.000 0.000 1.211 15 W CB 1.244 30.704 29.460 -0.000 0.000 1.305 15 W HN 1.243 nan 8.180 nan 0.000 0.476 16 G N 1.304 110.205 108.800 0.169 0.000 2.217 16 G HA2 0.156 4.116 3.960 0.000 0.000 0.173 16 G HA3 0.156 4.116 3.960 0.000 0.000 0.173 16 G C -0.741 174.191 174.900 0.054 0.000 1.324 16 G CA -0.371 44.792 45.100 0.104 0.000 1.225 16 G HN 0.671 nan 8.290 nan 0.000 0.494 17 A N 0.540 123.381 122.820 0.036 0.000 2.565 17 A HA 0.541 4.861 4.320 0.000 0.000 0.237 17 A C 0.851 178.436 177.584 0.002 0.000 1.053 17 A CA 1.729 53.777 52.037 0.017 0.000 0.755 17 A CB 0.245 19.253 19.000 0.014 0.000 0.980 17 A HN 1.656 nan 8.150 nan 0.000 0.506 18 K N 0.000 120.398 120.400 -0.004 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.276 56.287 -0.019 0.000 0.000 18 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000