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 2v1d_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 -0.007 120.493 120.500 -0.000 0.000 2.096 2 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 2 R C 2.205 178.505 176.300 -0.000 0.000 1.139 2 R CA 3.044 59.144 56.100 -0.000 0.000 0.952 2 R CB -0.600 29.700 30.300 -0.000 0.000 0.854 2 R HN 1.044 9.314 8.270 -0.000 0.000 0.436 3 T N -1.195 113.359 114.554 -0.000 0.000 2.802 3 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 3 T C 1.806 176.506 174.700 -0.000 0.000 1.062 3 T CA 1.309 63.409 62.100 -0.000 0.000 1.133 3 T CB -0.200 68.668 68.868 -0.000 0.000 0.852 3 T HN 0.090 8.330 8.240 -0.000 0.000 0.485 4 M N 1.145 120.745 119.600 -0.000 0.000 2.358 4 M HA 0.151 4.631 4.480 -0.000 0.000 0.264 4 M C 1.110 177.410 176.300 -0.000 0.000 1.064 4 M CA 0.694 55.994 55.300 -0.000 0.000 1.093 4 M CB -1.211 31.389 32.600 -0.000 0.000 1.401 4 M HN 0.452 8.742 8.290 -0.000 0.000 0.440 5 Q N -0.236 119.564 119.800 -0.000 0.000 2.296 5 Q HA 0.046 4.386 4.340 -0.000 0.000 0.263 5 Q C 0.770 176.770 176.000 -0.000 0.000 1.026 5 Q CA 0.124 55.927 55.803 -0.000 0.000 0.912 5 Q CB 0.933 29.671 28.738 -0.000 0.000 1.198 5 Q HN 0.207 8.477 8.270 -0.000 0.000 0.407 6 T N 0.977 115.531 114.554 -0.000 0.000 3.044 6 T HA 0.127 4.477 4.350 -0.000 0.000 0.237 6 T C 0.533 175.233 174.700 -0.000 0.000 1.001 6 T CA 0.400 62.500 62.100 -0.000 0.000 1.160 6 T CB 0.235 69.103 68.868 -0.000 0.000 0.889 6 T HN 0.689 8.929 8.240 -0.000 0.000 0.442 7 A N 1.759 124.579 122.820 -0.000 0.000 2.448 7 A HA 0.298 4.618 4.320 -0.000 0.000 0.239 7 A C 0.141 177.725 177.584 -0.000 0.000 1.080 7 A CA -0.360 51.677 52.037 -0.000 0.000 0.779 7 A CB -0.165 18.835 19.000 -0.000 0.000 1.026 7 A HN 0.550 8.700 8.150 -0.000 0.000 0.499 8 R N 0.739 121.239 120.500 -0.000 0.000 2.902 8 R HA -0.160 4.180 4.340 -0.000 0.000 0.154 8 R C -0.575 175.725 176.300 -0.000 0.000 0.422 8 R CA 0.760 56.860 56.100 -0.000 0.000 0.570 8 R CB -1.093 29.207 30.300 -0.000 0.000 1.534 8 R HN 0.497 8.767 8.270 -0.000 0.000 0.500 9 K N 2.110 122.510 120.400 -0.000 0.000 2.436 9 K HA -0.016 4.304 4.320 -0.000 0.000 0.282 9 K C 0.857 177.457 176.600 -0.000 0.000 1.044 9 K CA 0.150 56.437 56.287 -0.000 0.000 1.028 9 K CB 0.635 33.135 32.500 -0.000 0.000 0.919 9 K HN 0.514 8.764 8.250 -0.000 0.000 0.474 10 S N 2.499 118.199 115.700 -0.000 0.000 2.573 10 S HA -0.060 4.410 4.470 -0.000 0.000 0.297 10 S C 0.739 175.339 174.600 -0.000 0.000 1.280 10 S CA 0.177 58.377 58.200 -0.000 0.000 1.061 10 S CB 0.845 64.045 63.200 -0.000 0.000 0.812 10 S HN 0.587 8.897 8.310 -0.000 0.000 0.500 11 T N 3.474 118.028 114.554 -0.000 0.000 3.038 11 T HA 0.329 4.679 4.350 -0.000 0.000 0.244 11 T C 1.108 175.808 174.700 -0.000 0.000 1.016 11 T CA 0.429 62.529 62.100 -0.000 0.000 1.098 11 T CB -0.450 68.418 68.868 -0.000 0.000 0.954 11 T HN 0.927 9.167 8.240 -0.000 0.000 0.469 12 G N 0.195 108.995 108.800 -0.000 0.000 2.554 12 G HA2 0.400 4.360 3.960 -0.000 0.000 0.238 12 G HA3 0.400 4.360 3.960 -0.000 0.000 0.238 12 G C 0.802 175.702 174.900 -0.000 0.000 1.259 12 G CA 0.183 45.283 45.100 -0.000 0.000 0.843 12 G HN 0.682 8.972 8.290 -0.000 0.000 0.582 13 G N 0.228 109.028 108.800 -0.000 0.000 2.370 13 G HA2 -0.218 3.743 3.960 -0.000 0.000 0.293 13 G HA3 -0.218 3.743 3.960 -0.000 0.000 0.293 13 G C 0.134 175.034 174.900 -0.000 0.000 0.992 13 G CA 0.813 45.913 45.100 -0.000 0.000 1.247 13 G HN 0.698 8.988 8.290 -0.000 0.000 0.505 14 K N -0.608 119.792 120.400 -0.000 0.000 2.502 14 K HA 0.652 4.972 4.320 -0.000 0.000 0.257 14 K C -0.042 176.558 176.600 -0.000 0.000 0.938 14 K CA -0.338 55.949 56.287 -0.000 0.000 0.819 14 K CB 1.991 34.491 32.500 -0.000 0.000 1.333 14 K HN 0.594 8.844 8.250 -0.000 0.000 0.434 15 A N 4.382 127.202 122.820 -0.000 0.000 3.126 15 A HA 0.262 4.582 4.320 -0.000 0.000 0.268 15 A C -1.407 176.177 177.584 -0.000 0.000 1.605 15 A CA -0.902 51.135 52.037 -0.000 0.000 1.305 15 A CB -0.914 18.086 19.000 -0.000 0.000 1.160 15 A HN 0.445 8.595 8.150 -0.000 0.000 0.609 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