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 3lm1_1_H DATA FIRST_RESID 2 DATA SEQUENCE RNGKSQSIIV GPWGD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.299 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 3 N N -1.471 117.228 118.700 -0.001 0.000 2.831 3 N HA 0.394 5.134 4.740 0.000 0.000 0.276 3 N C 0.472 175.982 175.510 -0.000 0.000 1.416 3 N CA -0.898 52.151 53.050 -0.001 0.000 0.799 3 N CB 1.141 39.627 38.487 -0.001 0.000 1.554 3 N HN 0.430 nan 8.380 nan 0.000 0.541 4 G N -1.248 107.552 108.800 -0.000 0.000 2.920 4 G HA2 -0.076 3.884 3.960 0.000 0.000 0.208 4 G HA3 -0.076 3.884 3.960 0.000 0.000 0.208 4 G C -0.007 174.893 174.900 0.001 0.000 1.159 4 G CA 0.044 45.144 45.100 0.000 0.000 0.784 4 G HN 0.576 nan 8.290 nan 0.000 0.535 5 K N 1.273 121.674 120.400 0.000 0.000 2.276 5 K HA 0.344 4.664 4.320 0.000 0.000 0.285 5 K C 0.135 176.736 176.600 0.001 0.000 1.062 5 K CA -0.425 55.862 56.287 0.001 0.000 0.918 5 K CB 0.670 33.170 32.500 0.000 0.000 1.055 5 K HN 0.010 nan 8.250 nan 0.000 0.477 6 S N 3.703 119.404 115.700 0.002 0.000 2.549 6 S HA 0.018 4.488 4.470 0.000 0.000 0.286 6 S C -0.254 174.347 174.600 0.002 0.000 1.314 6 S CA -0.453 57.749 58.200 0.002 0.000 1.062 6 S CB 0.519 63.721 63.200 0.003 0.000 0.865 6 S HN 0.542 nan 8.310 nan 0.000 0.498 7 Q N 2.413 122.214 119.800 0.002 0.000 2.221 7 Q HA 0.545 4.885 4.340 0.000 0.000 0.242 7 Q C -0.564 175.438 176.000 0.004 0.000 0.940 7 Q CA -0.338 55.467 55.803 0.002 0.000 0.896 7 Q CB 1.745 30.484 28.738 0.001 0.000 1.226 7 Q HN 0.672 nan 8.270 nan 0.000 0.463 8 S N 0.489 116.192 115.700 0.005 0.000 2.569 8 S HA 0.562 5.032 4.470 0.000 0.000 0.280 8 S C -0.180 174.425 174.600 0.008 0.000 1.111 8 S CA -0.680 57.525 58.200 0.008 0.000 0.887 8 S CB 1.217 64.423 63.200 0.010 0.000 1.095 8 S HN 0.414 nan 8.310 nan 0.000 0.476 9 I N 2.523 123.100 120.570 0.012 0.000 2.441 9 I HA 0.344 4.514 4.170 0.000 0.000 0.287 9 I C -0.719 175.410 176.117 0.019 0.000 1.049 9 I CA 0.062 61.370 61.300 0.013 0.000 1.381 9 I CB 0.416 38.427 38.000 0.019 0.000 1.409 9 I HN 0.411 nan 8.210 nan 0.000 0.523 10 I N 6.908 127.485 120.570 0.011 0.000 2.478 10 I HA 0.235 4.405 4.170 0.000 0.000 0.287 10 I C -0.461 175.653 176.117 -0.004 0.000 1.042 10 I CA -0.972 60.335 61.300 0.013 0.000 1.067 10 I CB 2.023 40.022 38.000 -0.002 0.000 1.233 10 I HN 0.221 nan 8.210 nan 0.000 0.431 11 V N 3.111 123.040 119.914 0.026 0.000 2.385 11 V HA 0.631 4.751 4.120 0.000 0.000 0.269 11 V C 1.009 176.947 176.094 -0.260 0.000 1.043 11 V CA -0.671 61.614 62.300 -0.025 0.000 0.906 11 V CB 0.323 32.248 31.823 0.169 0.000 0.995 11 V HN 0.908 nan 8.190 nan 0.000 0.467 12 G N 6.119 114.711 108.800 -0.347 0.000 3.291 12 G HA2 0.029 3.989 3.960 0.000 0.000 0.224 12 G HA3 0.029 3.989 3.960 0.000 0.000 0.224 12 G C -1.715 172.713 174.900 -0.787 0.000 1.178 12 G CA -0.038 44.777 45.100 -0.476 0.000 0.862 12 G HN 0.864 nan 8.290 nan 0.000 0.546 13 P HA 0.193 nan 4.420 nan 0.000 0.274 13 P C -0.653 176.330 177.300 -0.528 0.000 1.231 13 P CA -0.145 62.720 63.100 -0.392 0.000 0.790 13 P CB 0.894 32.493 31.700 -0.167 0.000 0.951 14 W N 0.540 121.840 121.300 -0.000 0.000 2.683 14 W HA 0.462 5.122 4.660 -0.000 0.000 0.329 14 W C 0.713 177.232 176.519 -0.000 0.000 1.037 14 W CA 0.033 57.378 57.345 -0.000 0.000 1.232 14 W CB 2.085 31.545 29.460 -0.000 0.000 1.390 14 W HN 0.807 nan 8.180 nan 0.000 0.465 15 G N 1.636 110.542 108.800 0.176 0.000 3.006 15 G HA2 -0.131 3.829 3.960 0.000 0.000 0.195 15 G HA3 -0.131 3.829 3.960 0.000 0.000 0.195 15 G C -0.538 174.397 174.900 0.058 0.000 1.034 15 G CA 0.330 45.496 45.100 0.109 0.000 0.807 15 G HN 0.461 nan 8.290 nan 0.000 0.469 16 D N 0.000 120.419 120.400 0.032 0.000 0.000 16 D HA 0.000 4.640 4.640 0.000 0.000 0.000 16 D CA 0.000 54.008 54.000 0.013 0.000 0.000 16 D CB 0.000 40.809 40.800 0.015 0.000 0.000 16 D HN 0.000 nan 8.370 nan 0.000 0.000