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 1k2d_1_P DATA FIRST_RESID -3 DATA SEQUENCE SRGGASQYRP SQ 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.601 174.600 0.001 0.000 1.055 -3 S CA 0.000 58.201 58.200 0.001 0.000 1.107 -3 S CB 0.000 63.201 63.200 0.001 0.000 0.593 -2 R N 2.491 122.992 120.500 0.002 0.000 2.248 -2 R HA 0.780 5.120 4.340 0.001 0.000 0.328 -2 R C 0.714 177.016 176.300 0.002 0.000 1.067 -2 R CA -0.039 56.062 56.100 0.002 0.000 0.924 -2 R CB -0.763 29.539 30.300 0.003 0.000 1.013 -2 R HN 1.208 nan 8.270 nan 0.000 0.454 -1 G N 0.338 109.140 108.800 0.002 0.000 2.664 -1 G HA2 0.453 4.413 3.960 0.001 0.000 0.242 -1 G HA3 0.453 4.413 3.960 0.001 0.000 0.242 -1 G C 0.422 175.324 174.900 0.003 0.000 1.225 -1 G CA 0.250 45.351 45.100 0.002 0.000 0.849 -1 G HN 1.109 nan 8.290 nan 0.000 0.581 0 G N -1.048 107.754 108.800 0.003 0.000 2.495 0 G HA2 0.758 4.718 3.960 0.001 0.000 0.318 0 G HA3 0.758 4.718 3.960 0.001 0.000 0.318 0 G C -0.399 174.504 174.900 0.006 0.000 1.257 0 G CA 0.166 45.269 45.100 0.005 0.000 0.962 0 G HN 1.010 nan 8.290 nan 0.000 0.483 1 A N 0.993 123.819 122.820 0.009 0.000 2.282 1 A HA 0.750 5.071 4.320 0.001 0.000 0.319 1 A C 0.501 178.094 177.584 0.015 0.000 1.121 1 A CA -0.503 51.540 52.037 0.010 0.000 0.836 1 A CB 1.004 20.013 19.000 0.015 0.000 1.146 1 A HN 0.739 nan 8.150 nan 0.000 0.494 2 S N 2.031 117.739 115.700 0.013 0.000 2.473 2 S HA 0.182 4.652 4.470 0.001 0.000 0.312 2 S C -0.100 174.525 174.600 0.042 0.000 1.087 2 S CA -0.271 57.940 58.200 0.019 0.000 1.077 2 S CB 0.009 63.213 63.200 0.006 0.000 1.065 2 S HN 0.672 nan 8.310 nan 0.000 0.510 3 Q N 2.265 122.095 119.800 0.051 0.000 2.549 3 Q HA -0.139 4.201 4.340 0.001 0.000 0.347 3 Q C -0.636 175.449 176.000 0.143 0.000 1.081 3 Q CA 0.748 56.599 55.803 0.079 0.000 1.093 3 Q CB 0.078 28.849 28.738 0.055 0.000 1.067 3 Q HN 0.610 nan 8.270 nan 0.000 0.398 4 Y N 5.033 125.333 120.300 -0.000 0.000 2.477 4 Y HA 0.120 4.670 4.550 -0.000 0.000 0.349 4 Y C -0.478 175.422 175.900 -0.000 0.000 0.977 4 Y CA -1.209 56.891 58.100 -0.000 0.000 1.214 4 Y CB 0.213 38.673 38.460 -0.000 0.000 1.124 4 Y HN 0.426 nan 8.280 nan 0.000 0.521 5 R N 7.084 127.664 120.500 0.134 0.000 2.347 5 R HA 0.270 4.611 4.340 0.001 0.000 0.304 5 R C -2.264 173.944 176.300 -0.154 0.000 1.072 5 R CA -1.775 54.313 56.100 -0.019 0.000 0.980 5 R CB -0.534 29.778 30.300 0.020 0.000 0.986 5 R HN 0.573 nan 8.270 nan 0.000 0.448 6 P HA 0.078 nan 4.420 nan 0.000 0.281 6 P C -0.021 177.218 177.300 -0.102 0.000 1.252 6 P CA -0.311 62.683 63.100 -0.178 0.000 0.778 6 P CB 0.942 32.559 31.700 -0.138 0.000 0.895 7 S N 2.970 118.613 115.700 -0.094 0.000 2.502 7 S HA 0.087 4.557 4.470 0.001 0.000 0.251 7 S C 0.709 175.284 174.600 -0.042 0.000 1.254 7 S CA -0.506 57.663 58.200 -0.051 0.000 0.989 7 S CB -0.107 63.070 63.200 -0.039 0.000 1.015 7 S HN 0.552 nan 8.310 nan 0.000 0.529 8 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 8 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 8 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 8 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 8 Q HN 0.000 nan 8.270 nan 0.000 0.481