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 3ohy_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 0.000 174.819 174.900 -0.135 0.000 0.946 2 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 3 K N 0.258 120.524 120.400 -0.224 0.000 2.569 3 K HA 0.183 4.503 4.320 -0.000 0.000 0.193 3 K C 1.611 177.977 176.600 -0.392 0.000 1.026 3 K CA 0.668 56.774 56.287 -0.302 0.000 1.093 3 K CB 0.327 32.508 32.500 -0.532 0.000 0.849 3 K HN 0.428 nan 8.250 nan 0.000 0.509 4 G N 0.132 108.773 108.800 -0.264 0.000 2.848 4 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.213 4 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.213 4 G C -0.084 174.796 174.900 -0.034 0.000 1.101 4 G CA -0.259 44.740 45.100 -0.169 0.000 0.778 4 G HN 0.126 nan 8.290 nan 0.000 0.536 5 D N 0.802 121.170 120.400 -0.053 0.000 2.371 5 D HA 0.164 4.804 4.640 -0.000 0.000 0.256 5 D C 1.360 177.645 176.300 -0.025 0.000 1.193 5 D CA -0.209 53.763 54.000 -0.047 0.000 0.881 5 D CB 0.898 41.654 40.800 -0.074 0.000 1.143 5 D HN 0.133 nan 8.370 nan 0.000 0.473 6 R N 2.699 123.187 120.500 -0.020 0.000 2.189 6 R HA 0.003 4.343 4.340 -0.000 0.000 0.218 6 R C 0.823 177.080 176.300 -0.072 0.000 1.074 6 R CA 0.639 56.736 56.100 -0.005 0.000 0.991 6 R CB 0.266 30.573 30.300 0.012 0.000 0.883 6 R HN 0.254 nan 8.270 nan 0.000 0.457 7 R N 1.464 121.846 120.500 -0.196 0.000 3.351 7 R HA 0.086 4.426 4.340 -0.000 0.000 0.296 7 R C -0.158 175.841 176.300 -0.502 0.000 1.427 7 R CA 0.107 55.891 56.100 -0.525 0.000 1.257 7 R CB 0.286 30.214 30.300 -0.621 0.000 1.378 7 R HN 0.138 nan 8.270 nan 0.000 0.610 8 T N -3.913 110.536 114.554 -0.175 0.000 2.778 8 T HA 0.277 4.627 4.350 -0.000 0.000 0.293 8 T C 0.511 175.244 174.700 0.055 0.000 1.144 8 T CA -1.065 61.005 62.100 -0.049 0.000 1.010 8 T CB 2.120 70.959 68.868 -0.048 0.000 1.325 8 T HN 0.042 nan 8.240 nan 0.000 0.515 9 R N -0.101 120.439 120.500 0.067 0.000 2.153 9 R HA 0.288 4.628 4.340 -0.000 0.000 0.218 9 R C 2.217 178.550 176.300 0.054 0.000 1.072 9 R CA 1.168 57.313 56.100 0.075 0.000 0.990 9 R CB -0.273 30.070 30.300 0.072 0.000 0.889 9 R HN 0.671 nan 8.270 nan 0.000 0.452 10 R N -1.357 119.168 120.500 0.041 0.000 2.090 10 R HA 0.171 4.511 4.340 -0.000 0.000 0.219 10 R C 2.124 178.473 176.300 0.081 0.000 1.100 10 R CA 0.989 57.117 56.100 0.047 0.000 0.991 10 R CB -0.380 29.929 30.300 0.016 0.000 0.893 10 R HN 0.350 nan 8.270 nan 0.000 0.443 11 G N 0.927 109.763 108.800 0.059 0.000 2.535 11 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 11 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 11 G C 1.412 176.395 174.900 0.138 0.000 1.122 11 G CA 0.697 45.860 45.100 0.105 0.000 0.769 11 G HN 0.104 nan 8.290 nan 0.000 0.549 12 K N -0.054 120.395 120.400 0.082 0.000 2.202 12 K HA 0.324 4.644 4.320 -0.000 0.000 0.201 12 K C 2.330 178.919 176.600 -0.019 0.000 1.051 12 K CA 0.120 56.429 56.287 0.036 0.000 0.977 12 K CB -0.168 32.356 32.500 0.040 0.000 0.792 12 K HN 0.303 nan 8.250 nan 0.000 0.469 13 I N -0.814 119.766 120.570 0.017 0.000 2.142 13 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 13 I C 1.968 178.107 176.117 0.037 0.000 1.078 13 I CA 1.296 62.592 61.300 -0.007 0.000 1.343 13 I CB -0.310 37.710 38.000 0.034 0.000 1.046 13 I HN 0.305 nan 8.210 nan 0.000 0.405 14 W N 2.114 123.377 121.300 -0.061 0.000 2.363 14 W HA -0.198 4.462 4.660 -0.000 0.000 0.296 14 W C 2.524 179.012 176.519 -0.052 0.000 1.212 14 W CA 1.307 58.623 57.345 -0.049 0.000 1.260 14 W CB -0.157 29.282 29.460 -0.036 0.000 1.131 14 W HN -0.094 nan 8.180 nan 0.000 0.530 15 R N -0.444 119.982 120.500 -0.122 0.000 2.299 15 R HA 0.148 4.488 4.340 -0.000 0.000 0.197 15 R C 2.034 178.169 176.300 -0.275 0.000 0.971 15 R CA 1.066 56.965 56.100 -0.334 0.000 1.030 15 R CB -0.375 29.873 30.300 -0.087 0.000 0.932 15 R HN 0.333 nan 8.270 nan 0.000 0.477 16 G N -0.168 108.497 108.800 -0.225 0.000 2.550 16 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.233 16 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.233 16 G C 0.467 175.182 174.900 -0.309 0.000 1.170 16 G CA 0.643 45.602 45.100 -0.234 0.000 0.693 16 G HN 0.528 nan 8.290 nan 0.000 0.512 17 T N -0.671 113.751 114.554 -0.220 0.000 2.748 17 T HA 0.557 4.907 4.350 -0.000 0.000 0.304 17 T C 0.256 174.806 174.700 -0.250 0.000 1.041 17 T CA 0.231 62.230 62.100 -0.168 0.000 1.033 17 T CB 1.275 70.117 68.868 -0.043 0.000 0.995 17 T HN 0.474 nan 8.240 nan 0.000 0.536 18 Y N -0.712 119.599 120.300 0.020 0.000 2.568 18 Y HA 0.720 5.270 4.550 -0.000 0.000 0.327 18 Y C 1.083 177.007 175.900 0.041 0.000 1.163 18 Y CA -0.169 57.950 58.100 0.031 0.000 1.219 18 Y CB 2.042 40.514 38.460 0.020 0.000 1.308 18 Y HN 1.171 nan 8.280 nan 0.000 0.503 19 G N 0.018 108.956 108.800 0.230 0.000 2.604 19 G HA2 0.110 4.070 3.960 -0.000 0.000 0.242 19 G HA3 0.110 4.070 3.960 -0.000 0.000 0.242 19 G C -0.137 174.830 174.900 0.111 0.000 1.208 19 G CA -0.464 44.729 45.100 0.153 0.000 0.912 19 G HN 0.494 nan 8.290 nan 0.000 0.502 20 K N -0.898 119.553 120.400 0.085 0.000 2.062 20 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 20 K C 0.919 177.444 176.600 -0.125 0.000 1.051 20 K CA 1.105 57.352 56.287 -0.066 0.000 0.941 20 K CB -0.208 32.180 32.500 -0.187 0.000 0.719 20 K HN 0.385 nan 8.250 nan 0.000 0.440 21 Y N 0.728 121.058 120.300 0.049 0.000 2.676 21 Y HA 0.244 4.794 4.550 -0.000 0.000 0.331 21 Y C 0.226 176.162 175.900 0.060 0.000 1.128 21 Y CA -0.064 58.064 58.100 0.046 0.000 1.360 21 Y CB 0.393 38.874 38.460 0.036 0.000 1.176 21 Y HN 0.029 nan 8.280 nan 0.000 0.518 22 R N 0.229 120.832 120.500 0.170 0.000 2.447 22 R HA 0.122 4.462 4.340 -0.000 0.000 0.153 22 R C -3.357 173.085 176.300 0.236 0.000 1.142 22 R CA -0.911 55.299 56.100 0.183 0.000 0.926 22 R CB 0.194 30.595 30.300 0.167 0.000 1.295 22 R HN 0.077 nan 8.270 nan 0.000 0.683 23 P HA 0.084 nan 4.420 nan 0.000 0.271 23 P C -0.479 176.836 177.300 0.026 0.000 1.233 23 P CA -0.166 62.972 63.100 0.064 0.000 0.789 23 P CB 0.541 32.245 31.700 0.006 0.000 0.951 24 R N 1.541 121.957 120.500 -0.141 0.000 4.556 24 R HA 0.150 4.490 4.340 -0.000 0.000 0.197 24 R C 0.291 176.521 176.300 -0.117 0.000 1.791 24 R CA 0.039 55.980 56.100 -0.266 0.000 1.526 24 R CB -1.027 28.995 30.300 -0.464 0.000 1.410 24 R HN 0.367 nan 8.270 nan 0.000 0.826 25 K N -0.708 119.669 120.400 -0.039 0.000 0.841 25 K HA -0.295 4.025 4.320 -0.000 0.000 0.809 25 K C -0.586 175.997 176.600 -0.028 0.000 2.059 25 K CA 1.543 57.819 56.287 -0.019 0.000 1.442 25 K CB -0.151 32.339 32.500 -0.017 0.000 2.678 25 K HN 0.434 nan 8.250 nan 0.000 0.259 26 K N 0.000 120.389 120.400 -0.019 0.000 0.000 26 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000