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 2uua_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 0.000 174.794 174.900 -0.176 0.000 0.946 2 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 3 K N -0.333 119.922 120.400 -0.241 0.000 2.589 3 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 3 K C 1.905 178.142 176.600 -0.604 0.000 1.040 3 K CA 1.126 57.180 56.287 -0.387 0.000 0.950 3 K CB -0.054 32.108 32.500 -0.565 0.000 0.781 3 K HN 0.462 nan 8.250 nan 0.000 0.486 4 G N -0.008 108.530 108.800 -0.437 0.000 2.921 4 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.213 4 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.213 4 G C -0.048 174.720 174.900 -0.220 0.000 1.143 4 G CA -0.280 44.577 45.100 -0.405 0.000 0.764 4 G HN 0.112 nan 8.290 nan 0.000 0.542 5 D N 0.854 121.150 120.400 -0.172 0.000 2.402 5 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 5 D C 1.544 177.776 176.300 -0.113 0.000 1.226 5 D CA -0.285 53.636 54.000 -0.133 0.000 0.918 5 D CB 0.497 41.220 40.800 -0.128 0.000 1.043 5 D HN 0.080 nan 8.370 nan 0.000 0.506 6 R N 2.278 122.723 120.500 -0.092 0.000 2.119 6 R HA -0.129 4.211 4.340 -0.000 0.000 0.246 6 R C 0.932 177.159 176.300 -0.123 0.000 1.146 6 R CA 1.017 57.083 56.100 -0.055 0.000 0.962 6 R CB 0.068 30.351 30.300 -0.028 0.000 0.863 6 R HN 0.316 nan 8.270 nan 0.000 0.442 7 R N 1.372 121.709 120.500 -0.273 0.000 4.464 7 R HA 0.014 4.354 4.340 -0.000 0.000 0.229 7 R C -0.080 175.875 176.300 -0.574 0.000 1.916 7 R CA 0.271 55.965 56.100 -0.676 0.000 1.601 7 R CB -0.050 29.729 30.300 -0.868 0.000 1.315 7 R HN 0.254 nan 8.270 nan 0.000 0.725 8 T N -4.763 109.672 114.554 -0.199 0.000 2.816 8 T HA 0.284 4.634 4.350 -0.000 0.000 0.299 8 T C 0.647 175.380 174.700 0.055 0.000 1.230 8 T CA -1.101 60.969 62.100 -0.050 0.000 1.007 8 T CB 2.150 70.982 68.868 -0.060 0.000 1.289 8 T HN -0.023 nan 8.240 nan 0.000 0.508 9 R N 0.606 121.155 120.500 0.081 0.000 2.103 9 R HA 0.051 4.391 4.340 -0.000 0.000 0.234 9 R C 2.595 178.933 176.300 0.063 0.000 1.132 9 R CA 1.977 58.129 56.100 0.086 0.000 0.925 9 R CB -0.719 29.626 30.300 0.074 0.000 0.842 9 R HN 0.745 nan 8.270 nan 0.000 0.430 10 R N -0.943 119.586 120.500 0.048 0.000 2.117 10 R HA -0.101 4.239 4.340 -0.000 0.000 0.243 10 R C 2.291 178.641 176.300 0.083 0.000 1.143 10 R CA 1.419 57.553 56.100 0.058 0.000 0.968 10 R CB -0.774 29.544 30.300 0.029 0.000 0.863 10 R HN 0.501 nan 8.270 nan 0.000 0.444 11 G N 1.360 110.182 108.800 0.037 0.000 2.476 11 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 11 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 11 G C 1.361 176.329 174.900 0.113 0.000 1.164 11 G CA 0.990 46.114 45.100 0.041 0.000 0.768 11 G HN 0.161 nan 8.290 nan 0.000 0.560 12 K N 0.336 120.782 120.400 0.075 0.000 2.001 12 K HA 0.145 4.465 4.320 -0.000 0.000 0.208 12 K C 2.490 179.090 176.600 0.000 0.000 1.048 12 K CA 0.586 56.898 56.287 0.043 0.000 0.932 12 K CB -0.631 31.894 32.500 0.041 0.000 0.715 12 K HN 0.379 nan 8.250 nan 0.000 0.437 13 I N -0.799 119.776 120.570 0.008 0.000 2.113 13 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 13 I C 2.101 178.229 176.117 0.018 0.000 1.064 13 I CA 1.789 63.077 61.300 -0.020 0.000 1.320 13 I CB -0.450 37.569 38.000 0.031 0.000 1.028 13 I HN 0.334 nan 8.210 nan 0.000 0.406 14 W N 2.244 123.505 121.300 -0.065 0.000 2.318 14 W HA -0.237 4.423 4.660 -0.000 0.000 0.313 14 W C 2.530 179.015 176.519 -0.057 0.000 1.221 14 W CA 1.646 58.960 57.345 -0.052 0.000 1.266 14 W CB -0.198 29.238 29.460 -0.040 0.000 1.150 14 W HN -0.037 nan 8.180 nan 0.000 0.496 15 R N -0.057 120.517 120.500 0.124 0.000 2.319 15 R HA 0.160 4.500 4.340 -0.000 0.000 0.204 15 R C 1.892 178.108 176.300 -0.140 0.000 0.954 15 R CA 0.618 56.693 56.100 -0.041 0.000 1.066 15 R CB -0.635 29.744 30.300 0.133 0.000 0.991 15 R HN 0.376 nan 8.270 nan 0.000 0.486 16 G N 1.133 109.831 108.800 -0.171 0.000 2.322 16 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.264 16 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.264 16 G C 0.704 175.415 174.900 -0.316 0.000 0.992 16 G CA 1.206 46.172 45.100 -0.222 0.000 0.624 16 G HN 0.533 nan 8.290 nan 0.000 0.543 17 T N -2.111 112.312 114.554 -0.220 0.000 2.681 17 T HA 0.536 4.886 4.350 -0.000 0.000 0.333 17 T C 0.341 174.803 174.700 -0.396 0.000 1.049 17 T CA 0.628 62.610 62.100 -0.197 0.000 1.002 17 T CB 1.032 69.885 68.868 -0.025 0.000 1.161 17 T HN 0.587 nan 8.240 nan 0.000 0.519 18 Y N -1.703 118.625 120.300 0.046 0.000 2.715 18 Y HA 0.669 5.219 4.550 0.000 0.000 0.331 18 Y C 0.797 176.732 175.900 0.059 0.000 1.197 18 Y CA -0.305 57.825 58.100 0.050 0.000 1.079 18 Y CB 2.128 40.607 38.460 0.031 0.000 1.298 18 Y HN 1.247 nan 8.280 nan 0.000 0.477 19 G N 0.236 109.196 108.800 0.268 0.000 2.350 19 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.276 19 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.276 19 G C -0.246 174.709 174.900 0.092 0.000 1.313 19 G CA -0.345 44.847 45.100 0.154 0.000 0.903 19 G HN 0.609 nan 8.290 nan 0.000 0.490 20 K N -0.869 119.539 120.400 0.013 0.000 2.032 20 K HA -0.174 4.146 4.320 -0.000 0.000 0.218 20 K C 1.976 178.436 176.600 -0.233 0.000 1.054 20 K CA 2.595 58.776 56.287 -0.177 0.000 0.941 20 K CB -0.398 31.889 32.500 -0.355 0.000 0.720 20 K HN 0.477 nan 8.250 nan 0.000 0.449 21 Y N -0.233 120.098 120.300 0.051 0.000 2.632 21 Y HA 0.054 4.604 4.550 0.000 0.000 0.301 21 Y C 0.566 176.504 175.900 0.064 0.000 1.172 21 Y CA 0.369 58.498 58.100 0.048 0.000 1.328 21 Y CB 0.237 38.719 38.460 0.037 0.000 1.016 21 Y HN 0.054 nan 8.280 nan 0.000 0.529 22 R N 0.407 121.015 120.500 0.180 0.000 3.207 22 R HA 0.207 4.547 4.340 -0.000 0.000 0.238 22 R C -3.554 172.899 176.300 0.255 0.000 1.724 22 R CA -1.396 54.823 56.100 0.198 0.000 1.079 22 R CB 0.860 31.272 30.300 0.186 0.000 1.503 22 R HN -0.091 nan 8.270 nan 0.000 0.471 23 P HA 0.271 nan 4.420 nan 0.000 0.281 23 P C -0.532 176.764 177.300 -0.005 0.000 1.249 23 P CA -0.516 62.621 63.100 0.061 0.000 0.810 23 P CB 0.696 32.400 31.700 0.005 0.000 1.008 24 R N 1.877 122.246 120.500 -0.219 0.000 3.441 24 R HA 0.104 4.444 4.340 -0.000 0.000 0.225 24 R C 0.101 176.295 176.300 -0.177 0.000 1.756 24 R CA 0.088 55.940 56.100 -0.413 0.000 1.504 24 R CB -0.952 29.025 30.300 -0.538 0.000 1.183 24 R HN 0.449 nan 8.270 nan 0.000 0.567 25 K N -1.778 118.575 120.400 -0.077 0.000 1.651 25 K HA -0.228 4.092 4.320 -0.000 0.000 0.834 25 K C -0.454 176.119 176.600 -0.045 0.000 2.110 25 K CA 1.131 57.393 56.287 -0.041 0.000 1.429 25 K CB -0.492 31.986 32.500 -0.038 0.000 2.697 25 K HN 0.334 nan 8.250 nan 0.000 0.201 26 K N 0.000 120.381 120.400 -0.032 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