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 3huy_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 0.000 174.777 174.900 -0.205 0.000 0.946 2 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 3 K N -0.351 119.888 120.400 -0.269 0.000 2.366 3 K HA -0.135 4.185 4.320 0.000 0.000 0.202 3 K C 2.179 178.370 176.600 -0.681 0.000 1.045 3 K CA 1.718 57.746 56.287 -0.432 0.000 0.934 3 K CB 0.000 32.154 32.500 -0.577 0.000 0.746 3 K HN 0.500 nan 8.250 nan 0.000 0.470 4 G N 1.411 109.884 108.800 -0.545 0.000 2.655 4 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 4 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 4 G C -0.225 174.528 174.900 -0.245 0.000 1.279 4 G CA -0.121 44.675 45.100 -0.505 0.000 0.870 4 G HN 0.261 nan 8.290 nan 0.000 0.560 5 D N 0.552 120.842 120.400 -0.183 0.000 3.434 5 D HA -0.063 4.577 4.640 0.000 0.000 0.215 5 D C 1.753 177.986 176.300 -0.112 0.000 1.157 5 D CA 0.265 54.185 54.000 -0.132 0.000 0.785 5 D CB 0.403 41.124 40.800 -0.132 0.000 1.164 5 D HN 0.311 nan 8.370 nan 0.000 0.580 6 R N 3.107 123.556 120.500 -0.085 0.000 2.090 6 R HA 0.010 4.350 4.340 0.000 0.000 0.228 6 R C 1.442 177.652 176.300 -0.150 0.000 1.110 6 R CA 0.695 56.764 56.100 -0.052 0.000 0.973 6 R CB -0.052 30.247 30.300 -0.003 0.000 0.869 6 R HN 0.353 nan 8.270 nan 0.000 0.440 7 R N 1.712 122.037 120.500 -0.293 0.000 2.845 7 R HA -0.007 4.333 4.340 0.000 0.000 0.220 7 R C -0.009 175.904 176.300 -0.644 0.000 1.528 7 R CA 0.623 56.290 56.100 -0.722 0.000 1.374 7 R CB -0.454 29.466 30.300 -0.633 0.000 1.104 7 R HN 0.295 nan 8.270 nan 0.000 0.510 8 T N -4.515 109.868 114.554 -0.285 0.000 2.901 8 T HA 0.324 4.674 4.350 0.000 0.000 0.293 8 T C 0.671 175.370 174.700 -0.002 0.000 1.084 8 T CA -1.162 60.865 62.100 -0.121 0.000 1.008 8 T CB 2.370 71.183 68.868 -0.092 0.000 1.170 8 T HN -0.034 nan 8.240 nan 0.000 0.509 9 R N 1.011 121.536 120.500 0.041 0.000 2.082 9 R HA 0.084 4.424 4.340 0.000 0.000 0.228 9 R C 2.476 178.794 176.300 0.030 0.000 1.140 9 R CA 1.958 58.094 56.100 0.059 0.000 0.920 9 R CB -0.923 29.409 30.300 0.054 0.000 0.828 9 R HN 0.761 nan 8.270 nan 0.000 0.430 10 R N -0.543 119.968 120.500 0.019 0.000 2.139 10 R HA -0.111 4.229 4.340 0.000 0.000 0.243 10 R C 2.101 178.432 176.300 0.052 0.000 1.145 10 R CA 1.770 57.885 56.100 0.026 0.000 0.976 10 R CB -0.792 29.515 30.300 0.011 0.000 0.866 10 R HN 0.533 nan 8.270 nan 0.000 0.449 11 G N 0.424 109.236 108.800 0.019 0.000 2.404 11 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 11 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 11 G C 1.411 176.380 174.900 0.115 0.000 1.174 11 G CA 0.664 45.785 45.100 0.036 0.000 0.780 11 G HN 0.208 nan 8.290 nan 0.000 0.537 12 K N 0.048 120.484 120.400 0.060 0.000 2.365 12 K HA 0.205 4.525 4.320 0.000 0.000 0.199 12 K C 2.205 178.789 176.600 -0.026 0.000 1.045 12 K CA 0.309 56.623 56.287 0.044 0.000 0.962 12 K CB -0.211 32.322 32.500 0.055 0.000 0.759 12 K HN 0.417 nan 8.250 nan 0.000 0.469 13 I N -1.390 119.180 120.570 -0.000 0.000 2.188 13 I HA -0.195 3.975 4.170 0.000 0.000 0.237 13 I C 1.913 178.046 176.117 0.027 0.000 1.073 13 I CA 0.952 62.224 61.300 -0.047 0.000 1.359 13 I CB -0.445 37.554 38.000 -0.002 0.000 1.083 13 I HN 0.300 nan 8.210 nan 0.000 0.412 14 W N 2.448 123.703 121.300 -0.076 0.000 2.290 14 W HA -0.368 4.292 4.660 0.000 0.000 0.323 14 W C 2.667 179.154 176.519 -0.053 0.000 1.260 14 W CA 2.215 59.528 57.345 -0.055 0.000 1.266 14 W CB -0.343 29.091 29.460 -0.043 0.000 1.149 14 W HN -0.042 nan 8.180 nan 0.000 0.482 15 R N 0.236 120.821 120.500 0.142 0.000 2.139 15 R HA -0.048 4.292 4.340 0.000 0.000 0.243 15 R C 2.099 178.286 176.300 -0.187 0.000 1.145 15 R CA 2.349 58.406 56.100 -0.071 0.000 0.976 15 R CB -0.910 29.461 30.300 0.120 0.000 0.866 15 R HN 0.490 nan 8.270 nan 0.000 0.449 16 G N -2.013 106.695 108.800 -0.153 0.000 2.213 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 16 G C 0.361 175.177 174.900 -0.139 0.000 0.992 16 G CA 0.509 45.516 45.100 -0.155 0.000 0.632 16 G HN 0.624 nan 8.290 nan 0.000 0.511 17 T N -1.685 112.802 114.554 -0.112 0.000 2.893 17 T HA 0.779 5.129 4.350 0.000 0.000 0.279 17 T C -0.250 174.356 174.700 -0.156 0.000 0.991 17 T CA -0.668 61.428 62.100 -0.007 0.000 0.950 17 T CB 2.019 70.935 68.868 0.080 0.000 1.223 17 T HN 0.457 nan 8.240 nan 0.000 0.585 18 Y N -1.509 118.816 120.300 0.042 0.000 2.602 18 Y HA 0.797 5.347 4.550 0.000 0.000 0.342 18 Y C 0.697 176.632 175.900 0.058 0.000 1.029 18 Y CA -0.688 57.443 58.100 0.050 0.000 1.080 18 Y CB 2.270 40.750 38.460 0.032 0.000 1.284 18 Y HN 1.242 nan 8.280 nan 0.000 0.485 19 G N 0.046 108.987 108.800 0.235 0.000 2.489 19 G HA2 0.181 4.141 3.960 0.000 0.000 0.305 19 G HA3 0.181 4.141 3.960 0.000 0.000 0.305 19 G C -0.316 174.631 174.900 0.078 0.000 1.311 19 G CA -0.845 44.347 45.100 0.153 0.000 0.813 19 G HN 0.530 nan 8.290 nan 0.000 0.480 20 K N -1.077 119.301 120.400 -0.037 0.000 2.293 20 K HA -0.114 4.206 4.320 0.000 0.000 0.204 20 K C 0.542 176.898 176.600 -0.407 0.000 1.045 20 K CA 1.606 57.732 56.287 -0.268 0.000 0.933 20 K CB -0.247 31.982 32.500 -0.453 0.000 0.736 20 K HN 0.484 nan 8.250 nan 0.000 0.463 21 Y N -0.127 120.201 120.300 0.047 0.000 2.658 21 Y HA 0.304 4.854 4.550 0.000 0.000 0.276 21 Y C -0.082 175.846 175.900 0.046 0.000 1.167 21 Y CA -0.451 57.672 58.100 0.038 0.000 1.230 21 Y CB 0.749 39.225 38.460 0.027 0.000 1.144 21 Y HN -0.082 nan 8.280 nan 0.000 0.529 22 R N 0.673 121.265 120.500 0.153 0.000 2.648 22 R HA 0.154 4.494 4.340 0.000 0.000 0.214 22 R C -3.672 172.786 176.300 0.263 0.000 1.269 22 R CA -0.819 55.381 56.100 0.166 0.000 0.808 22 R CB 0.759 31.122 30.300 0.105 0.000 1.444 22 R HN 0.041 nan 8.270 nan 0.000 0.350 23 P HA 0.393 nan 4.420 nan 0.000 0.297 23 P C -0.629 176.762 177.300 0.151 0.000 1.307 23 P CA -0.619 62.567 63.100 0.143 0.000 0.773 23 P CB 0.679 32.406 31.700 0.046 0.000 1.265 24 R N 0.122 120.591 120.500 -0.051 0.000 3.039 24 R HA 0.356 4.696 4.340 0.000 0.000 0.336 24 R C -0.422 175.847 176.300 -0.050 0.000 1.258 24 R CA -0.337 55.689 56.100 -0.123 0.000 1.125 24 R CB -0.289 29.781 30.300 -0.384 0.000 1.427 24 R HN 0.419 nan 8.270 nan 0.000 0.588 25 K N -0.233 120.166 120.400 -0.002 0.000 10.451 25 K HA -0.088 4.232 4.320 0.000 0.000 1.052 25 K C -1.562 175.032 176.600 -0.010 0.000 2.543 25 K CA 0.503 56.790 56.287 -0.000 0.000 1.220 25 K CB -0.235 32.260 32.500 -0.007 0.000 1.447 25 K HN 0.295 nan 8.250 nan 0.000 0.429 26 K N 0.000 120.397 120.400 -0.005 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