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 2uu9_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 0.000 174.799 174.900 -0.168 0.000 0.946 2 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 3 K N -0.108 120.155 120.400 -0.228 0.000 2.675 3 K HA 0.037 4.357 4.320 0.000 0.000 0.194 3 K C 1.778 178.036 176.600 -0.571 0.000 1.029 3 K CA 0.956 57.024 56.287 -0.364 0.000 0.980 3 K CB -0.090 32.098 32.500 -0.519 0.000 0.803 3 K HN 0.464 nan 8.250 nan 0.000 0.493 4 G N -0.130 108.434 108.800 -0.394 0.000 2.784 4 G HA2 -0.096 3.864 3.960 0.000 0.000 0.208 4 G HA3 -0.096 3.864 3.960 0.000 0.000 0.208 4 G C -0.019 174.754 174.900 -0.213 0.000 1.120 4 G CA -0.286 44.592 45.100 -0.371 0.000 0.774 4 G HN 0.148 nan 8.290 nan 0.000 0.528 5 D N 0.895 121.194 120.400 -0.169 0.000 2.359 5 D HA 0.164 4.804 4.640 0.000 0.000 0.250 5 D C 1.505 177.731 176.300 -0.122 0.000 1.264 5 D CA -0.228 53.690 54.000 -0.137 0.000 0.911 5 D CB 0.593 41.315 40.800 -0.131 0.000 1.056 5 D HN 0.121 nan 8.370 nan 0.000 0.499 6 R N 2.465 122.903 120.500 -0.103 0.000 2.127 6 R HA -0.078 4.262 4.340 0.000 0.000 0.238 6 R C 1.241 177.459 176.300 -0.137 0.000 1.134 6 R CA 0.829 56.890 56.100 -0.065 0.000 0.975 6 R CB 0.135 30.417 30.300 -0.031 0.000 0.865 6 R HN 0.300 nan 8.270 nan 0.000 0.447 7 R N 1.358 121.679 120.500 -0.297 0.000 2.535 7 R HA 0.009 4.349 4.340 0.000 0.000 0.233 7 R C 0.062 175.990 176.300 -0.619 0.000 1.202 7 R CA 0.383 56.035 56.100 -0.747 0.000 1.205 7 R CB -0.013 29.794 30.300 -0.821 0.000 1.153 7 R HN 0.253 nan 8.270 nan 0.000 0.512 8 T N -4.644 109.779 114.554 -0.218 0.000 2.907 8 T HA 0.292 4.642 4.350 0.000 0.000 0.290 8 T C 0.809 175.541 174.700 0.053 0.000 1.066 8 T CA -1.053 61.012 62.100 -0.058 0.000 1.012 8 T CB 2.492 71.325 68.868 -0.059 0.000 1.184 8 T HN -0.014 nan 8.240 nan 0.000 0.522 9 R N 0.033 120.581 120.500 0.080 0.000 2.062 9 R HA 0.068 4.408 4.340 0.000 0.000 0.231 9 R C 2.590 178.929 176.300 0.064 0.000 1.136 9 R CA 1.173 57.327 56.100 0.090 0.000 0.948 9 R CB -0.173 30.174 30.300 0.079 0.000 0.845 9 R HN 0.640 nan 8.270 nan 0.000 0.430 10 R N -0.614 119.914 120.500 0.047 0.000 2.105 10 R HA -0.086 4.254 4.340 0.000 0.000 0.239 10 R C 2.304 178.652 176.300 0.080 0.000 1.135 10 R CA 1.335 57.468 56.100 0.055 0.000 0.967 10 R CB -0.529 29.788 30.300 0.029 0.000 0.861 10 R HN 0.435 nan 8.270 nan 0.000 0.442 11 G N 1.312 110.135 108.800 0.038 0.000 2.446 11 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 11 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 11 G C 1.352 176.321 174.900 0.117 0.000 1.168 11 G CA 0.843 45.969 45.100 0.045 0.000 0.771 11 G HN 0.146 nan 8.290 nan 0.000 0.551 12 K N 0.382 120.828 120.400 0.076 0.000 2.002 12 K HA 0.102 4.422 4.320 0.000 0.000 0.209 12 K C 2.461 179.060 176.600 -0.003 0.000 1.048 12 K CA 0.674 56.986 56.287 0.042 0.000 0.930 12 K CB -0.610 31.916 32.500 0.042 0.000 0.714 12 K HN 0.395 nan 8.250 nan 0.000 0.438 13 I N -0.988 119.589 120.570 0.012 0.000 2.118 13 I HA -0.332 3.838 4.170 0.000 0.000 0.241 13 I C 2.078 178.214 176.117 0.031 0.000 1.070 13 I CA 1.610 62.901 61.300 -0.015 0.000 1.327 13 I CB -0.392 37.627 38.000 0.032 0.000 1.034 13 I HN 0.320 nan 8.210 nan 0.000 0.405 14 W N 2.304 123.567 121.300 -0.062 0.000 2.315 14 W HA -0.249 4.411 4.660 -0.000 0.000 0.323 14 W C 2.595 179.080 176.519 -0.056 0.000 1.233 14 W CA 1.684 58.999 57.345 -0.050 0.000 1.267 14 W CB -0.242 29.195 29.460 -0.038 0.000 1.160 14 W HN -0.043 nan 8.180 nan 0.000 0.474 15 R N 0.115 120.740 120.500 0.208 0.000 2.339 15 R HA 0.114 4.454 4.340 0.000 0.000 0.199 15 R C 1.895 178.131 176.300 -0.106 0.000 1.018 15 R CA 0.736 56.853 56.100 0.028 0.000 1.036 15 R CB -0.685 29.721 30.300 0.177 0.000 0.899 15 R HN 0.504 nan 8.270 nan 0.000 0.473 16 G N 1.114 109.825 108.800 -0.148 0.000 2.507 16 G HA2 -0.443 3.517 3.960 0.000 0.000 0.240 16 G HA3 -0.443 3.517 3.960 0.000 0.000 0.240 16 G C 0.751 175.463 174.900 -0.313 0.000 1.119 16 G CA 0.842 45.818 45.100 -0.207 0.000 0.664 16 G HN 0.530 nan 8.290 nan 0.000 0.516 17 T N -1.285 113.150 114.554 -0.198 0.000 2.533 17 T HA 0.365 4.715 4.350 0.000 0.000 0.366 17 T C 0.314 174.789 174.700 -0.375 0.000 1.055 17 T CA 1.010 63.008 62.100 -0.170 0.000 1.043 17 T CB 0.636 69.496 68.868 -0.014 0.000 1.044 17 T HN 0.883 nan 8.240 nan 0.000 0.535 18 Y N -1.449 118.879 120.300 0.046 0.000 2.677 18 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 18 Y C 0.809 176.740 175.900 0.051 0.000 1.154 18 Y CA -0.286 57.842 58.100 0.046 0.000 1.070 18 Y CB 2.246 40.722 38.460 0.027 0.000 1.294 18 Y HN 1.246 nan 8.280 nan 0.000 0.475 19 G N 0.331 109.276 108.800 0.242 0.000 2.351 19 G HA2 0.019 3.979 3.960 0.000 0.000 0.279 19 G HA3 0.019 3.979 3.960 0.000 0.000 0.279 19 G C -0.249 174.685 174.900 0.057 0.000 1.297 19 G CA -0.363 44.815 45.100 0.131 0.000 0.886 19 G HN 0.597 nan 8.290 nan 0.000 0.493 20 K N -0.842 119.538 120.400 -0.033 0.000 2.000 20 K HA -0.164 4.156 4.320 0.000 0.000 0.218 20 K C 2.072 178.494 176.600 -0.295 0.000 1.053 20 K CA 2.566 58.714 56.287 -0.231 0.000 0.946 20 K CB -0.432 31.811 32.500 -0.428 0.000 0.723 20 K HN 0.472 nan 8.250 nan 0.000 0.446 21 Y N -0.255 120.074 120.300 0.047 0.000 2.716 21 Y HA -0.026 4.524 4.550 0.000 0.000 0.302 21 Y C 0.702 176.635 175.900 0.056 0.000 1.160 21 Y CA 0.537 58.663 58.100 0.043 0.000 1.362 21 Y CB 0.166 38.646 38.460 0.032 0.000 0.988 21 Y HN 0.065 nan 8.280 nan 0.000 0.546 22 R N 0.405 120.993 120.500 0.147 0.000 3.130 22 R HA 0.230 4.570 4.340 0.000 0.000 0.261 22 R C -3.474 172.957 176.300 0.219 0.000 1.683 22 R CA -1.578 54.625 56.100 0.172 0.000 1.095 22 R CB 0.987 31.384 30.300 0.161 0.000 1.421 22 R HN -0.128 nan 8.270 nan 0.000 0.454 23 P HA 0.266 nan 4.420 nan 0.000 0.282 23 P C -0.703 176.624 177.300 0.045 0.000 1.249 23 P CA -0.537 62.606 63.100 0.072 0.000 0.806 23 P CB 0.738 32.446 31.700 0.014 0.000 0.984 24 R N 2.138 122.562 120.500 -0.128 0.000 4.464 24 R HA 0.157 4.497 4.340 0.000 0.000 0.229 24 R C 0.033 176.248 176.300 -0.142 0.000 1.916 24 R CA -0.154 55.758 56.100 -0.313 0.000 1.601 24 R CB -0.903 29.091 30.300 -0.509 0.000 1.315 24 R HN 0.426 nan 8.270 nan 0.000 0.725 25 K N -0.942 119.425 120.400 -0.055 0.000 0.847 25 K HA -0.275 4.045 4.320 0.000 0.000 0.800 25 K C -0.323 176.253 176.600 -0.039 0.000 2.306 25 K CA 1.417 57.685 56.287 -0.032 0.000 1.514 25 K CB -0.349 32.133 32.500 -0.030 0.000 2.737 25 K HN 0.426 nan 8.250 nan 0.000 0.219 26 K N 0.000 120.383 120.400 -0.028 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