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 3i8g_1_X 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 0.000 174.837 174.900 -0.105 0.000 0.946 2 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 3 K N 0.740 121.044 120.400 -0.160 0.000 2.675 3 K HA 0.082 4.402 4.320 0.000 0.000 0.194 3 K C 1.807 178.198 176.600 -0.349 0.000 1.029 3 K CA 0.771 56.926 56.287 -0.221 0.000 0.980 3 K CB 0.156 32.434 32.500 -0.370 0.000 0.803 3 K HN 0.306 nan 8.250 nan 0.000 0.493 4 G N 0.111 108.759 108.800 -0.252 0.000 3.146 4 G HA2 -0.079 3.881 3.960 0.000 0.000 0.238 4 G HA3 -0.079 3.881 3.960 0.000 0.000 0.238 4 G C -0.560 174.285 174.900 -0.091 0.000 1.022 4 G CA -0.295 44.670 45.100 -0.226 0.000 0.880 4 G HN 0.122 nan 8.290 nan 0.000 0.533 5 D N 0.811 121.163 120.400 -0.080 0.000 2.380 5 D HA 0.246 4.886 4.640 0.000 0.000 0.230 5 D C 1.644 177.901 176.300 -0.071 0.000 1.154 5 D CA -0.529 53.426 54.000 -0.074 0.000 0.859 5 D CB 0.753 41.506 40.800 -0.079 0.000 1.045 5 D HN 0.075 nan 8.370 nan 0.000 0.495 6 R N 2.616 123.072 120.500 -0.073 0.000 2.211 6 R HA -0.103 4.237 4.340 0.000 0.000 0.240 6 R C 0.716 176.896 176.300 -0.200 0.000 1.144 6 R CA 0.857 56.908 56.100 -0.082 0.000 0.992 6 R CB -0.038 30.220 30.300 -0.070 0.000 0.869 6 R HN 0.312 nan 8.270 nan 0.000 0.462 7 R N 1.203 121.501 120.500 -0.337 0.000 4.031 7 R HA 0.136 4.476 4.340 0.000 0.000 0.269 7 R C -0.590 175.552 176.300 -0.264 0.000 1.668 7 R CA 0.186 55.846 56.100 -0.733 0.000 1.432 7 R CB 0.459 30.239 30.300 -0.866 0.000 1.374 7 R HN 0.008 nan 8.270 nan 0.000 0.681 8 T N -1.132 113.397 114.554 -0.042 0.000 2.775 8 T HA 0.087 4.437 4.350 0.000 0.000 0.320 8 T C 0.370 175.125 174.700 0.091 0.000 1.597 8 T CA -0.993 61.156 62.100 0.082 0.000 1.022 8 T CB 1.622 70.511 68.868 0.035 0.000 1.485 8 T HN 0.320 nan 8.240 nan 0.000 0.494 9 R N 1.590 122.148 120.500 0.097 0.000 2.062 9 R HA 0.134 4.474 4.340 0.000 0.000 0.229 9 R C 2.019 178.357 176.300 0.064 0.000 1.128 9 R CA 1.398 57.547 56.100 0.082 0.000 0.960 9 R CB -0.353 29.993 30.300 0.078 0.000 0.855 9 R HN 0.493 nan 8.270 nan 0.000 0.432 10 R N 0.117 120.650 120.500 0.054 0.000 2.120 10 R HA -0.017 4.323 4.340 0.000 0.000 0.234 10 R C 2.033 178.369 176.300 0.060 0.000 1.123 10 R CA 1.794 57.922 56.100 0.047 0.000 0.975 10 R CB -0.594 29.720 30.300 0.023 0.000 0.866 10 R HN 0.518 nan 8.270 nan 0.000 0.446 11 G N -0.492 108.338 108.800 0.051 0.000 2.545 11 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 11 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 11 G C 1.100 176.074 174.900 0.124 0.000 1.144 11 G CA -0.083 45.056 45.100 0.066 0.000 0.813 11 G HN 0.202 nan 8.290 nan 0.000 0.531 12 K N -0.145 120.301 120.400 0.077 0.000 2.459 12 K HA 0.312 4.632 4.320 0.000 0.000 0.193 12 K C 1.893 178.495 176.600 0.004 0.000 1.030 12 K CA -0.082 56.233 56.287 0.047 0.000 1.026 12 K CB 0.044 32.567 32.500 0.039 0.000 0.809 12 K HN 0.311 nan 8.250 nan 0.000 0.504 13 I N -0.975 119.622 120.570 0.046 0.000 2.494 13 I HA -0.169 4.001 4.170 0.000 0.000 0.250 13 I C 2.035 178.172 176.117 0.033 0.000 1.112 13 I CA 0.612 61.917 61.300 0.008 0.000 1.438 13 I CB -0.092 37.934 38.000 0.043 0.000 1.111 13 I HN 0.300 nan 8.210 nan 0.000 0.431 14 W N 2.338 123.605 121.300 -0.054 0.000 2.378 14 W HA -0.238 4.422 4.660 0.000 0.000 0.313 14 W C 2.773 179.258 176.519 -0.055 0.000 1.197 14 W CA 1.629 58.946 57.345 -0.046 0.000 1.304 14 W CB -0.186 29.253 29.460 -0.035 0.000 1.148 14 W HN -0.094 nan 8.180 nan 0.000 0.494 15 R N 0.300 120.907 120.500 0.178 0.000 2.097 15 R HA 0.034 4.374 4.340 0.000 0.000 0.236 15 R C 1.873 178.062 176.300 -0.186 0.000 1.135 15 R CA 3.071 59.167 56.100 -0.007 0.000 0.934 15 R CB -1.050 29.322 30.300 0.120 0.000 0.846 15 R HN 0.443 nan 8.270 nan 0.000 0.431 16 G N -2.237 106.471 108.800 -0.154 0.000 1.801 16 G HA2 -0.238 3.722 3.960 0.000 0.000 0.203 16 G HA3 -0.238 3.722 3.960 0.000 0.000 0.203 16 G C -0.198 174.519 174.900 -0.305 0.000 2.274 16 G CA 0.191 45.153 45.100 -0.229 0.000 1.481 16 G HN 0.734 nan 8.290 nan 0.000 0.471 17 T N 0.850 115.284 114.554 -0.200 0.000 2.897 17 T HA 0.265 4.615 4.350 0.000 0.000 0.304 17 T C 0.435 175.043 174.700 -0.153 0.000 1.051 17 T CA 0.892 62.907 62.100 -0.141 0.000 1.132 17 T CB 0.209 69.068 68.868 -0.014 0.000 1.066 17 T HN 0.637 nan 8.240 nan 0.000 0.518 18 Y N 1.773 122.091 120.300 0.030 0.000 2.418 18 Y HA 0.709 5.259 4.550 0.000 0.000 0.327 18 Y C 1.379 177.313 175.900 0.058 0.000 1.309 18 Y CA 0.078 58.205 58.100 0.044 0.000 1.423 18 Y CB 0.927 39.407 38.460 0.033 0.000 1.423 18 Y HN 1.234 nan 8.280 nan 0.000 0.532 19 G N -0.541 108.414 108.800 0.259 0.000 2.348 19 G HA2 0.084 4.044 3.960 0.000 0.000 0.296 19 G HA3 0.084 4.044 3.960 0.000 0.000 0.296 19 G C -0.183 174.815 174.900 0.164 0.000 1.258 19 G CA -0.535 44.678 45.100 0.189 0.000 0.868 19 G HN 0.493 nan 8.290 nan 0.000 0.488 20 K N -1.062 119.430 120.400 0.154 0.000 2.152 20 K HA -0.086 4.234 4.320 0.000 0.000 0.206 20 K C 1.362 177.911 176.600 -0.086 0.000 1.048 20 K CA 1.839 58.136 56.287 0.017 0.000 0.933 20 K CB -0.261 32.219 32.500 -0.033 0.000 0.721 20 K HN 0.445 nan 8.250 nan 0.000 0.447 21 Y N -0.121 120.208 120.300 0.048 0.000 2.466 21 Y HA 0.198 4.748 4.550 0.000 0.000 0.272 21 Y C 0.356 176.292 175.900 0.060 0.000 1.169 21 Y CA 0.100 58.227 58.100 0.046 0.000 1.285 21 Y CB 0.593 39.076 38.460 0.038 0.000 1.078 21 Y HN -0.046 nan 8.280 nan 0.000 0.523 22 R N 0.274 120.889 120.500 0.191 0.000 3.066 22 R HA 0.196 4.536 4.340 0.000 0.000 0.201 22 R C -3.439 173.001 176.300 0.233 0.000 1.606 22 R CA -1.185 55.030 56.100 0.192 0.000 1.062 22 R CB 0.671 31.087 30.300 0.194 0.000 1.545 22 R HN -0.012 nan 8.270 nan 0.000 0.543 23 P HA 0.170 nan 4.420 nan 0.000 0.286 23 P C -0.900 176.393 177.300 -0.011 0.000 1.293 23 P CA -0.367 62.764 63.100 0.052 0.000 0.770 23 P CB 0.542 32.245 31.700 0.006 0.000 1.206 24 R N 0.515 120.908 120.500 -0.178 0.000 2.233 24 R HA 0.271 4.611 4.340 0.000 0.000 0.334 24 R C -0.351 175.877 176.300 -0.120 0.000 1.037 24 R CA -0.811 55.122 56.100 -0.278 0.000 0.920 24 R CB 0.309 30.316 30.300 -0.488 0.000 1.137 24 R HN 0.406 nan 8.270 nan 0.000 0.492 25 K N 3.836 124.208 120.400 -0.046 0.000 4.909 25 K HA -0.310 4.010 4.320 0.000 0.000 0.597 25 K C -0.708 175.877 176.600 -0.024 0.000 1.889 25 K CA 1.142 57.419 56.287 -0.017 0.000 1.364 25 K CB 0.066 32.559 32.500 -0.011 0.000 1.859 25 K HN 0.699 nan 8.250 nan 0.000 0.265 26 K N 0.000 120.393 120.400 -0.011 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 56.279 56.287 -0.012 0.000 0.000 26 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000