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 1toq_1_D DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG PWGAK 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 63.199 63.200 -0.001 0.000 0.593 5 G N 2.386 111.186 108.800 -0.000 0.000 3.181 5 G HA2 0.253 4.213 3.960 0.000 0.000 0.219 5 G HA3 0.253 4.213 3.960 0.000 0.000 0.219 5 G C 0.043 174.943 174.900 0.000 0.000 1.182 5 G CA -0.131 44.969 45.100 -0.000 0.000 0.791 5 G HN 0.688 nan 8.290 nan 0.000 0.537 6 K N -0.422 119.978 120.400 0.000 0.000 2.378 6 K HA 0.580 4.900 4.320 0.000 0.000 0.252 6 K C -0.841 175.759 176.600 0.001 0.000 0.931 6 K CA -0.653 55.635 56.287 0.001 0.000 0.794 6 K CB 1.964 34.465 32.500 0.000 0.000 1.181 6 K HN -0.126 nan 8.250 nan 0.000 0.425 7 S N 1.451 117.152 115.700 0.001 0.000 2.563 7 S HA 0.003 4.474 4.470 0.000 0.000 0.284 7 S C -0.463 174.138 174.600 0.002 0.000 1.331 7 S CA -0.024 58.178 58.200 0.002 0.000 1.047 7 S CB 0.345 63.547 63.200 0.003 0.000 0.859 7 S HN 0.524 nan 8.310 nan 0.000 0.514 8 Q N 1.058 120.859 119.800 0.002 0.000 2.348 8 Q HA 0.563 4.903 4.340 0.000 0.000 0.271 8 Q C -1.055 174.947 176.000 0.004 0.000 1.067 8 Q CA -0.681 55.123 55.803 0.002 0.000 0.839 8 Q CB 2.240 30.979 28.738 0.001 0.000 1.354 8 Q HN 0.606 nan 8.270 nan 0.000 0.447 9 T N 0.085 114.642 114.554 0.005 0.000 2.900 9 T HA 0.312 4.662 4.350 0.000 0.000 0.303 9 T C -0.613 174.091 174.700 0.007 0.000 1.142 9 T CA -0.604 61.501 62.100 0.007 0.000 1.007 9 T CB 1.595 70.470 68.868 0.010 0.000 1.156 9 T HN 0.294 nan 8.240 nan 0.000 0.490 10 V N 2.847 122.767 119.914 0.010 0.000 2.673 10 V HA 0.275 4.395 4.120 0.000 0.000 0.303 10 V C -0.099 176.004 176.094 0.015 0.000 1.046 10 V CA 0.277 62.584 62.300 0.011 0.000 1.126 10 V CB 0.095 31.928 31.823 0.017 0.000 0.934 10 V HN 0.628 nan 8.190 nan 0.000 0.487 11 I N 5.353 125.928 120.570 0.009 0.000 2.478 11 I HA 0.484 4.654 4.170 0.000 0.000 0.287 11 I C -0.458 175.657 176.117 -0.005 0.000 1.042 11 I CA -0.767 60.539 61.300 0.010 0.000 1.067 11 I CB 2.017 40.015 38.000 -0.003 0.000 1.233 11 I HN 0.474 nan 8.210 nan 0.000 0.431 12 V N 2.654 122.582 119.914 0.023 0.000 2.667 12 V HA 1.104 5.224 4.120 0.000 0.000 0.308 12 V C 0.255 176.259 176.094 -0.150 0.000 1.048 12 V CA -0.101 62.188 62.300 -0.019 0.000 0.928 12 V CB 1.006 32.904 31.823 0.124 0.000 1.004 12 V HN 1.120 nan 8.190 nan 0.000 0.444 13 G N 3.310 111.783 108.800 -0.546 0.000 2.343 13 G HA2 0.212 4.172 3.960 0.000 0.000 0.562 13 G HA3 0.212 4.172 3.960 0.000 0.000 0.562 13 G C -2.933 171.656 174.900 -0.519 0.000 1.269 13 G CA -0.232 44.318 45.100 -0.916 0.000 1.011 13 G HN 1.097 nan 8.290 nan 0.000 0.498 14 P HA 0.643 nan 4.420 nan 0.000 0.283 14 P C -1.025 176.004 177.300 -0.451 0.000 1.278 14 P CA -0.583 62.317 63.100 -0.333 0.000 0.834 14 P CB 1.047 32.675 31.700 -0.120 0.000 1.150 15 W N -0.196 121.104 121.300 -0.000 0.000 2.529 15 W HA 0.494 5.154 4.660 -0.000 0.000 0.321 15 W C 0.466 176.985 176.519 -0.000 0.000 1.047 15 W CA 0.386 57.731 57.345 -0.000 0.000 1.216 15 W CB 1.883 31.343 29.460 -0.000 0.000 1.357 15 W HN 0.951 nan 8.180 nan 0.000 0.489 16 G N 0.864 109.772 108.800 0.179 0.000 2.265 16 G HA2 0.196 4.156 3.960 0.000 0.000 0.246 16 G HA3 0.196 4.156 3.960 0.000 0.000 0.246 16 G C -0.847 174.086 174.900 0.055 0.000 1.299 16 G CA -0.465 44.700 45.100 0.108 0.000 1.117 16 G HN 0.736 nan 8.290 nan 0.000 0.485 17 A N 0.334 123.177 122.820 0.038 0.000 2.531 17 A HA 0.514 4.834 4.320 0.000 0.000 0.236 17 A C 0.851 178.437 177.584 0.005 0.000 1.062 17 A CA 1.620 53.669 52.037 0.020 0.000 0.760 17 A CB 0.191 19.201 19.000 0.016 0.000 0.995 17 A HN 1.072 nan 8.150 nan 0.000 0.501 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 -0.018 0.000 0.000 18 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000