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 2x0l_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARTMQTARKS TGGKAP 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N -0.058 120.442 120.500 -0.000 0.000 2.103 2 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 2 R C 2.018 178.318 176.300 -0.000 0.000 1.142 2 R CA 2.867 58.967 56.100 -0.000 0.000 0.960 2 R CB -0.634 29.666 30.300 -0.000 0.000 0.858 2 R HN 1.014 9.284 8.270 -0.000 0.000 0.439 3 T N -1.132 113.422 114.554 -0.000 0.000 2.918 3 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 3 T C 1.754 176.454 174.700 -0.000 0.000 1.104 3 T CA 1.057 63.157 62.100 -0.000 0.000 1.114 3 T CB -0.161 68.707 68.868 -0.000 0.000 0.855 3 T HN 0.086 8.326 8.240 -0.000 0.000 0.518 4 M N 1.115 120.715 119.600 -0.000 0.000 2.476 4 M HA 0.186 4.666 4.480 -0.000 0.000 0.262 4 M C 0.948 177.248 176.300 -0.000 0.000 1.079 4 M CA 0.495 55.795 55.300 -0.000 0.000 1.104 4 M CB -1.035 31.565 32.600 -0.000 0.000 1.409 4 M HN 0.433 8.723 8.290 -0.000 0.000 0.467 5 Q N -0.434 119.366 119.800 -0.000 0.000 2.297 5 Q HA 0.042 4.382 4.340 -0.000 0.000 0.267 5 Q C 0.751 176.751 176.000 -0.000 0.000 1.006 5 Q CA 0.288 56.091 55.803 -0.000 0.000 0.896 5 Q CB 0.946 29.684 28.738 -0.000 0.000 1.186 5 Q HN 0.169 8.438 8.270 -0.000 0.000 0.392 6 T N 0.624 115.178 114.554 -0.000 0.000 3.071 6 T HA 0.146 4.496 4.350 -0.000 0.000 0.239 6 T C 0.268 174.968 174.700 -0.000 0.000 0.997 6 T CA 0.296 62.396 62.100 -0.000 0.000 1.134 6 T CB 0.431 69.299 68.868 -0.000 0.000 0.928 6 T HN 0.664 8.904 8.240 -0.000 0.000 0.453 7 A N 2.242 125.062 122.820 -0.000 0.000 2.409 7 A HA 0.486 4.806 4.320 -0.000 0.000 0.262 7 A C 0.235 177.819 177.584 -0.000 0.000 1.113 7 A CA -0.365 51.672 52.037 -0.000 0.000 0.790 7 A CB -0.024 18.976 19.000 -0.000 0.000 1.046 7 A HN 0.424 8.574 8.150 -0.000 0.000 0.496 8 R N 0.728 121.228 120.500 -0.000 0.000 3.158 8 R HA -0.153 4.187 4.340 -0.000 0.000 0.244 8 R C -0.567 175.733 176.300 -0.000 0.000 0.900 8 R CA 0.994 57.093 56.100 -0.000 0.000 0.618 8 R CB -1.625 28.675 30.300 -0.000 0.000 1.061 8 R HN 0.816 9.086 8.270 -0.000 0.000 0.471 9 K N 1.298 121.698 120.400 -0.000 0.000 2.550 9 K HA -0.062 4.258 4.320 -0.000 0.000 0.280 9 K C 1.136 177.736 176.600 -0.000 0.000 0.987 9 K CA 0.867 57.154 56.287 -0.000 0.000 1.048 9 K CB 0.365 32.865 32.500 -0.000 0.000 0.879 9 K HN 0.489 8.739 8.250 -0.000 0.000 0.491 10 S N 1.641 117.341 115.700 -0.000 0.000 2.596 10 S HA 0.073 4.543 4.470 -0.000 0.000 0.260 10 S C 0.700 175.300 174.600 -0.000 0.000 1.336 10 S CA -0.061 58.139 58.200 -0.000 0.000 0.993 10 S CB 1.572 64.772 63.200 -0.000 0.000 0.923 10 S HN 0.610 8.920 8.310 -0.000 0.000 0.567 11 T N 0.066 114.620 114.554 -0.000 0.000 3.168 11 T HA 0.343 4.693 4.350 -0.000 0.000 0.261 11 T C 0.809 175.509 174.700 -0.000 0.000 0.931 11 T CA 0.274 62.374 62.100 -0.000 0.000 0.949 11 T CB -0.366 68.502 68.868 -0.000 0.000 1.229 11 T HN 0.961 9.201 8.240 -0.000 0.000 0.504 12 G N 0.053 108.853 108.800 -0.000 0.000 2.365 12 G HA2 0.413 4.373 3.960 -0.000 0.000 0.249 12 G HA3 0.413 4.373 3.960 -0.000 0.000 0.249 12 G C 1.136 176.036 174.900 -0.000 0.000 1.288 12 G CA 0.484 45.584 45.100 -0.000 0.000 0.887 12 G HN 0.783 9.073 8.290 -0.000 0.000 0.524 13 G N 0.948 109.748 108.800 -0.000 0.000 2.162 13 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 13 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 13 G C 0.639 175.539 174.900 -0.000 0.000 0.976 13 G CA 0.672 45.772 45.100 -0.000 0.000 0.655 13 G HN 0.757 9.047 8.290 -0.000 0.000 0.533 14 K N 0.475 120.875 120.400 -0.000 0.000 2.118 14 K HA 0.653 4.973 4.320 -0.000 0.000 0.264 14 K C 0.486 177.086 176.600 -0.000 0.000 1.000 14 K CA 0.204 56.491 56.287 -0.000 0.000 0.929 14 K CB 1.235 33.735 32.500 -0.000 0.000 1.021 14 K HN 0.493 8.743 8.250 -0.000 0.000 0.463 15 A N 5.161 127.981 122.820 -0.000 0.000 3.175 15 A HA 0.253 4.573 4.320 -0.000 0.000 0.289 15 A C -1.570 176.014 177.584 -0.000 0.000 1.429 15 A CA -1.053 50.984 52.037 -0.000 0.000 1.155 15 A CB -0.681 18.319 19.000 -0.000 0.000 1.169 15 A HN 0.535 8.685 8.150 -0.000 0.000 0.574 16 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 16 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 16 P CB 0.000 31.700 31.700 -0.000 0.000 0.726