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_N 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 -1.130 117.569 118.700 -0.001 0.000 2.701 3 N HA 0.387 5.127 4.740 -0.000 0.000 0.290 3 N C 0.767 176.277 175.510 -0.000 0.000 1.338 3 N CA -0.804 52.246 53.050 -0.001 0.000 0.799 3 N CB 0.855 39.342 38.487 -0.001 0.000 1.491 3 N HN 0.213 nan 8.380 nan 0.000 0.540 4 G N -1.392 107.408 108.800 -0.000 0.000 3.124 4 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.212 4 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.212 4 G C -0.109 174.791 174.900 0.001 0.000 1.181 4 G CA -0.081 45.019 45.100 0.000 0.000 0.803 4 G HN 0.560 nan 8.290 nan 0.000 0.529 5 K N 1.254 121.654 120.400 0.000 0.000 2.262 5 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 5 K C 0.223 176.823 176.600 0.001 0.000 1.066 5 K CA -0.417 55.870 56.287 0.001 0.000 0.901 5 K CB 0.641 33.141 32.500 -0.000 0.000 1.089 5 K HN 0.034 nan 8.250 nan 0.000 0.476 6 S N 3.813 119.514 115.700 0.002 0.000 2.549 6 S HA 0.010 4.480 4.470 -0.000 0.000 0.286 6 S C -0.176 174.425 174.600 0.002 0.000 1.314 6 S CA -0.372 57.829 58.200 0.002 0.000 1.062 6 S CB 0.489 63.691 63.200 0.003 0.000 0.865 6 S HN 0.526 nan 8.310 nan 0.000 0.498 7 Q N 2.468 122.269 119.800 0.002 0.000 2.221 7 Q HA 0.553 4.893 4.340 -0.000 0.000 0.242 7 Q C -0.554 175.448 176.000 0.004 0.000 0.940 7 Q CA -0.355 55.449 55.803 0.002 0.000 0.896 7 Q CB 1.749 30.488 28.738 0.001 0.000 1.226 7 Q HN 0.688 nan 8.270 nan 0.000 0.463 8 S N 0.393 116.095 115.700 0.004 0.000 2.549 8 S HA 0.549 5.019 4.470 -0.000 0.000 0.280 8 S C -0.212 174.392 174.600 0.008 0.000 1.109 8 S CA -0.679 57.526 58.200 0.008 0.000 0.905 8 S CB 1.206 64.412 63.200 0.010 0.000 1.081 8 S HN 0.416 nan 8.310 nan 0.000 0.477 9 I N 2.595 123.172 120.570 0.012 0.000 2.416 9 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 9 I C -0.709 175.419 176.117 0.019 0.000 1.051 9 I CA 0.137 61.445 61.300 0.014 0.000 1.375 9 I CB 0.345 38.357 38.000 0.020 0.000 1.407 9 I HN 0.411 nan 8.210 nan 0.000 0.516 10 I N 7.044 127.621 120.570 0.012 0.000 2.478 10 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 10 I C -0.466 175.649 176.117 -0.003 0.000 1.042 10 I CA -0.994 60.314 61.300 0.012 0.000 1.067 10 I CB 1.999 39.997 38.000 -0.004 0.000 1.233 10 I HN 0.218 nan 8.210 nan 0.000 0.431 11 V N 2.940 122.869 119.914 0.025 0.000 2.364 11 V HA 0.649 4.769 4.120 -0.000 0.000 0.272 11 V C 0.972 176.910 176.094 -0.259 0.000 1.036 11 V CA -0.651 61.638 62.300 -0.018 0.000 0.880 11 V CB 0.337 32.265 31.823 0.176 0.000 0.991 11 V HN 0.917 nan 8.190 nan 0.000 0.460 12 G N 6.254 114.851 108.800 -0.338 0.000 2.996 12 G HA2 0.014 3.974 3.960 -0.000 0.000 0.224 12 G HA3 0.014 3.974 3.960 -0.000 0.000 0.224 12 G C -1.696 172.699 174.900 -0.842 0.000 1.104 12 G CA -0.002 44.808 45.100 -0.483 0.000 0.874 12 G HN 0.868 nan 8.290 nan 0.000 0.508 13 P HA 0.172 nan 4.420 nan 0.000 0.274 13 P C -0.582 176.365 177.300 -0.589 0.000 1.231 13 P CA -0.091 62.747 63.100 -0.438 0.000 0.790 13 P CB 0.841 32.428 31.700 -0.189 0.000 0.951 14 W N 0.168 121.468 121.300 -0.000 0.000 2.656 14 W HA 0.428 5.088 4.660 -0.000 0.000 0.327 14 W C 0.837 177.356 176.519 -0.000 0.000 1.041 14 W CA 0.217 57.562 57.345 -0.000 0.000 1.229 14 W CB 1.903 31.363 29.460 -0.000 0.000 1.397 14 W HN 0.825 nan 8.180 nan 0.000 0.479 15 G N 1.672 110.579 108.800 0.179 0.000 2.195 15 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 15 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 15 G C -0.133 174.799 174.900 0.053 0.000 0.990 15 G CA 0.197 45.361 45.100 0.107 0.000 0.639 15 G HN 0.450 nan 8.290 nan 0.000 0.514 16 D N 0.000 120.415 120.400 0.024 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 40.780 40.800 -0.033 0.000 0.000 16 D HN 0.000 nan 8.370 nan 0.000 0.000