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_B 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 -0.582 118.117 118.700 -0.001 0.000 2.653 3 N HA 0.225 4.965 4.740 0.000 0.000 0.294 3 N C 0.311 175.821 175.510 -0.000 0.000 1.305 3 N CA -0.178 52.871 53.050 -0.001 0.000 0.827 3 N CB 1.304 39.790 38.487 -0.001 0.000 1.415 3 N HN 0.591 nan 8.380 nan 0.000 0.546 4 G N -0.900 107.900 108.800 0.000 0.000 2.956 4 G HA2 -0.076 3.884 3.960 0.000 0.000 0.207 4 G HA3 -0.076 3.884 3.960 0.000 0.000 0.207 4 G C 0.307 175.207 174.900 0.001 0.000 1.162 4 G CA 0.027 45.128 45.100 0.000 0.000 0.796 4 G HN 0.658 nan 8.290 nan 0.000 0.527 5 K N 1.132 121.533 120.400 0.001 0.000 2.248 5 K HA 0.359 4.679 4.320 0.000 0.000 0.281 5 K C 0.148 176.749 176.600 0.001 0.000 1.054 5 K CA -0.455 55.832 56.287 0.001 0.000 0.903 5 K CB 0.705 33.205 32.500 0.001 0.000 1.077 5 K HN 0.010 nan 8.250 nan 0.000 0.474 6 S N 3.721 119.423 115.700 0.002 0.000 2.549 6 S HA 0.037 4.507 4.470 0.000 0.000 0.283 6 S C -0.274 174.327 174.600 0.003 0.000 1.320 6 S CA -0.490 57.712 58.200 0.003 0.000 1.058 6 S CB 0.551 63.753 63.200 0.003 0.000 0.882 6 S HN 0.556 nan 8.310 nan 0.000 0.498 7 Q N 2.407 122.208 119.800 0.003 0.000 2.221 7 Q HA 0.533 4.873 4.340 0.000 0.000 0.242 7 Q C -0.562 175.440 176.000 0.005 0.000 0.940 7 Q CA -0.375 55.430 55.803 0.003 0.000 0.896 7 Q CB 1.762 30.501 28.738 0.002 0.000 1.226 7 Q HN 0.683 nan 8.270 nan 0.000 0.463 8 S N 0.527 116.230 115.700 0.005 0.000 2.570 8 S HA 0.569 5.039 4.470 0.000 0.000 0.286 8 S C -0.102 174.504 174.600 0.009 0.000 1.099 8 S CA -0.692 57.513 58.200 0.009 0.000 0.913 8 S CB 1.217 64.423 63.200 0.011 0.000 1.085 8 S HN 0.415 nan 8.310 nan 0.000 0.480 9 I N 2.324 122.902 120.570 0.013 0.000 2.441 9 I HA 0.350 4.520 4.170 0.000 0.000 0.287 9 I C -0.750 175.380 176.117 0.021 0.000 1.049 9 I CA 0.032 61.342 61.300 0.016 0.000 1.381 9 I CB 0.434 38.447 38.000 0.021 0.000 1.409 9 I HN 0.412 nan 8.210 nan 0.000 0.523 10 I N 6.899 127.478 120.570 0.015 0.000 2.478 10 I HA 0.223 4.393 4.170 0.000 0.000 0.287 10 I C -0.489 175.630 176.117 0.004 0.000 1.042 10 I CA -0.942 60.369 61.300 0.017 0.000 1.067 10 I CB 1.988 39.989 38.000 0.001 0.000 1.233 10 I HN 0.218 nan 8.210 nan 0.000 0.431 11 V N 3.082 123.019 119.914 0.038 0.000 2.385 11 V HA 0.658 4.778 4.120 0.000 0.000 0.269 11 V C 1.010 176.973 176.094 -0.218 0.000 1.043 11 V CA -0.628 61.672 62.300 0.001 0.000 0.906 11 V CB 0.370 32.309 31.823 0.192 0.000 0.995 11 V HN 0.897 nan 8.190 nan 0.000 0.467 12 G N 6.097 114.700 108.800 -0.328 0.000 3.291 12 G HA2 0.040 4.000 3.960 0.000 0.000 0.224 12 G HA3 0.040 4.000 3.960 0.000 0.000 0.224 12 G C -1.732 172.696 174.900 -0.788 0.000 1.178 12 G CA -0.031 44.787 45.100 -0.470 0.000 0.862 12 G HN 0.874 nan 8.290 nan 0.000 0.546 13 P HA 0.181 nan 4.420 nan 0.000 0.274 13 P C -0.608 176.360 177.300 -0.553 0.000 1.231 13 P CA -0.127 62.741 63.100 -0.387 0.000 0.790 13 P CB 0.893 32.490 31.700 -0.172 0.000 0.951 14 W N 0.264 121.564 121.300 -0.000 0.000 2.702 14 W HA 0.438 5.098 4.660 -0.000 0.000 0.331 14 W C 0.843 177.362 176.519 -0.000 0.000 1.049 14 W CA 0.250 57.594 57.345 -0.000 0.000 1.230 14 W CB 2.016 31.476 29.460 -0.000 0.000 1.408 14 W HN 0.818 nan 8.180 nan 0.000 0.492 15 G N 2.034 110.940 108.800 0.177 0.000 2.218 15 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 15 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 15 G C 0.109 175.040 174.900 0.052 0.000 0.994 15 G CA -0.026 45.138 45.100 0.107 0.000 0.637 15 G HN 0.513 nan 8.290 nan 0.000 0.505 16 D N 0.000 120.414 120.400 0.023 0.000 0.000 16 D HA 0.000 4.640 4.640 0.000 0.000 0.000 16 D CA 0.000 53.998 54.000 -0.003 0.000 0.000 16 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 16 D HN 0.000 nan 8.370 nan 0.000 0.000