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 3pyn_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.813 174.900 -0.145 0.000 0.946 2 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 3 K N 0.916 121.188 120.400 -0.212 0.000 2.555 3 K HA 0.131 4.450 4.320 0.000 0.000 0.193 3 K C 1.854 178.167 176.600 -0.479 0.000 1.032 3 K CA 0.842 56.940 56.287 -0.316 0.000 1.004 3 K CB 0.622 32.860 32.500 -0.438 0.000 0.804 3 K HN 0.484 nan 8.250 nan 0.000 0.496 4 G N 0.404 108.996 108.800 -0.346 0.000 2.944 4 G HA2 -0.032 3.928 3.960 0.000 0.000 0.223 4 G HA3 -0.032 3.928 3.960 0.000 0.000 0.223 4 G C -0.528 174.278 174.900 -0.157 0.000 1.071 4 G CA -0.387 44.520 45.100 -0.321 0.000 0.806 4 G HN 0.130 nan 8.290 nan 0.000 0.538 5 D N 0.539 120.861 120.400 -0.130 0.000 2.434 5 D HA 0.151 4.791 4.640 0.000 0.000 0.252 5 D C 1.169 177.419 176.300 -0.084 0.000 1.185 5 D CA 0.127 54.066 54.000 -0.102 0.000 0.886 5 D CB 1.074 41.809 40.800 -0.108 0.000 1.148 5 D HN 0.064 nan 8.370 nan 0.000 0.483 6 R N 2.553 123.009 120.500 -0.072 0.000 2.340 6 R HA 0.092 4.432 4.340 0.000 0.000 0.215 6 R C -0.049 176.181 176.300 -0.117 0.000 1.017 6 R CA 0.355 56.424 56.100 -0.051 0.000 1.111 6 R CB 0.101 30.388 30.300 -0.022 0.000 1.049 6 R HN 0.340 nan 8.270 nan 0.000 0.490 7 R N -0.392 119.982 120.500 -0.210 0.000 2.499 7 R HA 0.091 4.431 4.340 0.000 0.000 0.252 7 R C -1.153 174.829 176.300 -0.529 0.000 1.309 7 R CA -0.131 55.682 56.100 -0.477 0.000 1.425 7 R CB 1.248 31.248 30.300 -0.499 0.000 1.392 7 R HN 0.159 nan 8.270 nan 0.000 0.766 8 T N -3.767 110.620 114.554 -0.278 0.000 2.787 8 T HA 0.350 4.700 4.350 0.000 0.000 0.297 8 T C 0.638 175.316 174.700 -0.036 0.000 1.221 8 T CA -1.047 60.964 62.100 -0.148 0.000 1.006 8 T CB 2.418 71.226 68.868 -0.100 0.000 1.328 8 T HN 0.075 nan 8.240 nan 0.000 0.509 9 R N 0.870 121.375 120.500 0.010 0.000 2.147 9 R HA 0.021 4.361 4.340 0.000 0.000 0.225 9 R C 2.231 178.542 176.300 0.018 0.000 1.120 9 R CA 1.917 58.038 56.100 0.035 0.000 0.891 9 R CB -0.709 29.612 30.300 0.035 0.000 0.822 9 R HN 0.708 nan 8.270 nan 0.000 0.433 10 R N -0.114 120.394 120.500 0.013 0.000 2.328 10 R HA 0.011 4.351 4.340 0.000 0.000 0.207 10 R C 2.109 178.438 176.300 0.047 0.000 1.056 10 R CA 0.720 56.836 56.100 0.027 0.000 1.016 10 R CB -0.371 29.940 30.300 0.019 0.000 0.872 10 R HN 0.582 nan 8.270 nan 0.000 0.471 11 G N 1.377 110.186 108.800 0.014 0.000 2.418 11 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 11 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 11 G C 1.332 176.281 174.900 0.081 0.000 1.158 11 G CA 0.697 45.809 45.100 0.019 0.000 0.771 11 G HN 0.195 nan 8.290 nan 0.000 0.545 12 K N -0.618 119.806 120.400 0.040 0.000 2.284 12 K HA 0.262 4.582 4.320 0.000 0.000 0.198 12 K C 2.143 178.722 176.600 -0.036 0.000 1.048 12 K CA -0.112 56.184 56.287 0.014 0.000 0.987 12 K CB -0.056 32.438 32.500 -0.010 0.000 0.800 12 K HN 0.184 nan 8.250 nan 0.000 0.486 13 I N -0.379 120.178 120.570 -0.022 0.000 2.286 13 I HA -0.216 3.954 4.170 0.000 0.000 0.248 13 I C 1.887 178.017 176.117 0.021 0.000 1.115 13 I CA 1.136 62.406 61.300 -0.050 0.000 1.392 13 I CB -0.329 37.664 38.000 -0.013 0.000 1.065 13 I HN 0.315 nan 8.210 nan 0.000 0.418 14 W N 1.541 122.794 121.300 -0.077 0.000 2.476 14 W HA -0.085 4.575 4.660 0.000 0.000 0.281 14 W C 2.251 178.737 176.519 -0.055 0.000 1.230 14 W CA 0.990 58.300 57.345 -0.057 0.000 1.287 14 W CB -0.038 29.395 29.460 -0.045 0.000 1.108 14 W HN -0.091 nan 8.180 nan 0.000 0.567 15 R N 0.205 120.708 120.500 0.005 0.000 2.313 15 R HA 0.163 4.503 4.340 0.000 0.000 0.199 15 R C 1.569 177.745 176.300 -0.206 0.000 0.958 15 R CA 0.746 56.734 56.100 -0.186 0.000 1.047 15 R CB -0.509 29.822 30.300 0.051 0.000 0.955 15 R HN 0.276 nan 8.270 nan 0.000 0.481 16 G N 1.748 110.433 108.800 -0.191 0.000 2.153 16 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 16 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 16 G C 0.316 175.126 174.900 -0.150 0.000 0.994 16 G CA 0.816 45.809 45.100 -0.178 0.000 0.698 16 G HN 0.493 nan 8.290 nan 0.000 0.521 17 T N -4.243 110.218 114.554 -0.154 0.000 2.841 17 T HA 0.807 5.157 4.350 0.000 0.000 0.276 17 T C 0.682 175.244 174.700 -0.230 0.000 1.003 17 T CA -0.118 61.938 62.100 -0.074 0.000 0.995 17 T CB 2.007 70.888 68.868 0.022 0.000 1.260 17 T HN 0.160 nan 8.240 nan 0.000 0.581 18 Y N -0.028 120.293 120.300 0.036 0.000 3.154 18 Y HA 0.594 5.144 4.550 0.000 0.000 0.179 18 Y C 1.878 177.819 175.900 0.069 0.000 0.900 18 Y CA 0.490 58.619 58.100 0.048 0.000 1.743 18 Y CB -0.467 38.013 38.460 0.035 0.000 1.362 18 Y HN 1.260 nan 8.280 nan 0.000 0.414 19 G N 0.905 109.858 108.800 0.256 0.000 2.553 19 G HA2 -0.345 3.615 3.960 0.000 0.000 0.242 19 G HA3 -0.345 3.615 3.960 0.000 0.000 0.242 19 G C 0.757 175.750 174.900 0.156 0.000 1.277 19 G CA 0.402 45.607 45.100 0.175 0.000 0.910 19 G HN 0.439 nan 8.290 nan 0.000 0.576 20 K N -0.839 119.652 120.400 0.151 0.000 1.995 20 K HA 0.066 4.386 4.320 0.000 0.000 0.207 20 K C 2.431 179.048 176.600 0.029 0.000 1.041 20 K CA 1.787 58.098 56.287 0.040 0.000 0.942 20 K CB -0.300 32.158 32.500 -0.070 0.000 0.731 20 K HN 0.534 nan 8.250 nan 0.000 0.439 21 Y N 0.691 121.019 120.300 0.046 0.000 2.465 21 Y HA -0.091 4.459 4.550 0.000 0.000 0.289 21 Y C 1.000 176.932 175.900 0.053 0.000 1.150 21 Y CA 0.700 58.825 58.100 0.041 0.000 1.293 21 Y CB -0.182 38.297 38.460 0.032 0.000 0.977 21 Y HN 0.060 nan 8.280 nan 0.000 0.556 22 R N 1.348 121.981 120.500 0.222 0.000 2.294 22 R HA 0.365 4.705 4.340 0.000 0.000 0.319 22 R C -3.119 173.299 176.300 0.197 0.000 0.984 22 R CA -2.881 53.334 56.100 0.191 0.000 0.861 22 R CB 0.495 30.903 30.300 0.181 0.000 1.104 22 R HN -0.223 nan 8.270 nan 0.000 0.451 23 P HA 0.103 nan 4.420 nan 0.000 0.262 23 P C -1.147 176.220 177.300 0.111 0.000 1.182 23 P CA 0.094 63.264 63.100 0.116 0.000 0.761 23 P CB 0.668 32.426 31.700 0.097 0.000 0.795 24 R N 2.248 122.751 120.500 0.005 0.000 2.740 24 R HA 0.421 4.761 4.340 0.000 0.000 0.273 24 R C -0.402 175.835 176.300 -0.106 0.000 0.998 24 R CA -0.801 55.222 56.100 -0.129 0.000 0.900 24 R CB 1.365 31.598 30.300 -0.111 0.000 1.223 24 R HN 0.210 nan 8.270 nan 0.000 0.466 25 K N 0.000 120.311 120.400 -0.148 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 25 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543