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 3i9d_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 0.000 174.799 174.900 -0.169 0.000 0.946 2 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 3 K N 0.043 120.316 120.400 -0.212 0.000 2.520 3 K HA -0.084 4.236 4.320 0.000 0.000 0.198 3 K C 2.023 178.188 176.600 -0.725 0.000 1.045 3 K CA 1.207 57.266 56.287 -0.380 0.000 0.934 3 K CB 0.210 32.468 32.500 -0.403 0.000 0.766 3 K HN 0.387 nan 8.250 nan 0.000 0.483 4 G N 0.061 108.551 108.800 -0.516 0.000 2.944 4 G HA2 -0.080 3.880 3.960 0.000 0.000 0.220 4 G HA3 -0.080 3.880 3.960 0.000 0.000 0.220 4 G C -0.257 174.471 174.900 -0.286 0.000 1.100 4 G CA -0.301 44.486 45.100 -0.523 0.000 0.780 4 G HN 0.084 nan 8.290 nan 0.000 0.539 5 D N 0.601 120.876 120.400 -0.208 0.000 2.422 5 D HA 0.288 4.928 4.640 0.000 0.000 0.227 5 D C 1.529 177.755 176.300 -0.123 0.000 1.190 5 D CA -0.421 53.492 54.000 -0.146 0.000 0.905 5 D CB 0.988 41.719 40.800 -0.115 0.000 1.034 5 D HN -0.102 nan 8.370 nan 0.000 0.507 6 R N 1.808 122.235 120.500 -0.122 0.000 2.096 6 R HA -0.048 4.292 4.340 0.000 0.000 0.240 6 R C 1.484 177.683 176.300 -0.168 0.000 1.139 6 R CA 1.062 57.102 56.100 -0.101 0.000 0.952 6 R CB -0.111 30.132 30.300 -0.094 0.000 0.854 6 R HN 0.357 nan 8.270 nan 0.000 0.436 7 R N 1.186 121.506 120.500 -0.300 0.000 2.437 7 R HA -0.051 4.289 4.340 0.000 0.000 0.210 7 R C -0.110 176.095 176.300 -0.157 0.000 1.240 7 R CA 1.093 56.850 56.100 -0.572 0.000 1.210 7 R CB -0.974 29.023 30.300 -0.505 0.000 0.843 7 R HN 0.409 nan 8.270 nan 0.000 0.485 8 T N -5.207 109.346 114.554 -0.003 0.000 2.711 8 T HA 0.253 4.603 4.350 0.000 0.000 0.302 8 T C 0.431 175.181 174.700 0.083 0.000 1.373 8 T CA -1.173 60.988 62.100 0.102 0.000 1.000 8 T CB 1.769 70.662 68.868 0.043 0.000 1.483 8 T HN -0.082 nan 8.240 nan 0.000 0.499 9 R N 1.108 121.651 120.500 0.072 0.000 2.369 9 R HA -0.018 4.322 4.340 0.000 0.000 0.208 9 R C 1.906 178.223 176.300 0.028 0.000 1.030 9 R CA 1.979 58.106 56.100 0.045 0.000 0.812 9 R CB -1.033 29.288 30.300 0.033 0.000 0.765 9 R HN 0.730 nan 8.270 nan 0.000 0.441 10 R N -0.213 120.302 120.500 0.025 0.000 2.346 10 R HA 0.055 4.395 4.340 0.000 0.000 0.199 10 R C 1.564 177.896 176.300 0.053 0.000 1.015 10 R CA 0.659 56.780 56.100 0.036 0.000 1.058 10 R CB -0.242 30.079 30.300 0.036 0.000 0.921 10 R HN 0.596 nan 8.270 nan 0.000 0.475 11 G N 0.010 108.825 108.800 0.025 0.000 3.042 11 G HA2 -0.109 3.851 3.960 0.000 0.000 0.212 11 G HA3 -0.109 3.851 3.960 0.000 0.000 0.212 11 G C 1.319 176.253 174.900 0.056 0.000 1.166 11 G CA 0.002 45.103 45.100 0.001 0.000 0.767 11 G HN 0.088 nan 8.290 nan 0.000 0.546 12 K N 0.059 120.494 120.400 0.059 0.000 2.306 12 K HA 0.362 4.682 4.320 0.000 0.000 0.200 12 K C 2.182 178.797 176.600 0.025 0.000 1.083 12 K CA -0.045 56.267 56.287 0.042 0.000 0.959 12 K CB -0.089 32.409 32.500 -0.004 0.000 0.994 12 K HN 0.185 nan 8.250 nan 0.000 0.492 13 I N -0.189 120.385 120.570 0.006 0.000 2.315 13 I HA -0.284 3.886 4.170 0.000 0.000 0.251 13 I C 1.816 177.962 176.117 0.049 0.000 1.125 13 I CA 1.257 62.543 61.300 -0.023 0.000 1.392 13 I CB -0.248 37.751 38.000 -0.003 0.000 1.065 13 I HN 0.313 nan 8.210 nan 0.000 0.424 14 W N 2.101 123.366 121.300 -0.059 0.000 2.352 14 W HA -0.197 4.463 4.660 0.000 0.000 0.322 14 W C 2.814 179.311 176.519 -0.037 0.000 1.208 14 W CA 1.353 58.674 57.345 -0.040 0.000 1.286 14 W CB -0.167 29.274 29.460 -0.033 0.000 1.167 14 W HN -0.138 nan 8.180 nan 0.000 0.469 15 R N -0.101 120.597 120.500 0.331 0.000 2.091 15 R HA -0.052 4.288 4.340 0.000 0.000 0.238 15 R C 1.803 178.081 176.300 -0.037 0.000 1.136 15 R CA 1.815 57.997 56.100 0.136 0.000 0.959 15 R CB -1.437 28.994 30.300 0.219 0.000 0.856 15 R HN 0.508 nan 8.270 nan 0.000 0.437 16 G N 0.276 109.061 108.800 -0.024 0.000 2.143 16 G HA2 -0.227 3.733 3.960 0.000 0.000 0.175 16 G HA3 -0.227 3.733 3.960 0.000 0.000 0.175 16 G C 0.251 175.130 174.900 -0.035 0.000 1.004 16 G CA 0.409 45.471 45.100 -0.063 0.000 0.671 16 G HN 0.553 nan 8.290 nan 0.000 0.512 17 T N -2.261 112.276 114.554 -0.029 0.000 2.919 17 T HA 0.850 5.200 4.350 0.000 0.000 0.282 17 T C -0.034 174.636 174.700 -0.050 0.000 1.020 17 T CA -0.781 61.366 62.100 0.078 0.000 0.994 17 T CB 2.338 71.275 68.868 0.114 0.000 1.180 17 T HN 0.389 nan 8.240 nan 0.000 0.566 18 Y N -1.339 118.991 120.300 0.049 0.000 2.914 18 Y HA 0.861 5.411 4.550 -0.000 0.000 0.315 18 Y C 1.051 176.991 175.900 0.066 0.000 1.345 18 Y CA -0.146 57.987 58.100 0.055 0.000 1.121 18 Y CB 1.384 39.868 38.460 0.040 0.000 1.363 18 Y HN 1.228 nan 8.280 nan 0.000 0.566 19 G N -0.007 108.952 108.800 0.264 0.000 2.534 19 G HA2 -0.010 3.950 3.960 0.000 0.000 0.142 19 G HA3 -0.010 3.950 3.960 0.000 0.000 0.142 19 G C -0.012 174.975 174.900 0.146 0.000 1.178 19 G CA -0.106 45.102 45.100 0.180 0.000 1.037 19 G HN 0.516 nan 8.290 nan 0.000 0.474 20 K N -0.805 119.689 120.400 0.156 0.000 2.166 20 K HA 0.210 4.530 4.320 0.000 0.000 0.201 20 K C 1.156 177.734 176.600 -0.036 0.000 1.052 20 K CA 0.627 56.942 56.287 0.046 0.000 0.969 20 K CB 0.003 32.516 32.500 0.022 0.000 0.761 20 K HN 0.372 nan 8.250 nan 0.000 0.459 21 Y N 0.929 121.250 120.300 0.036 0.000 2.496 21 Y HA 0.250 4.800 4.550 0.000 0.000 0.313 21 Y C 0.023 175.938 175.900 0.025 0.000 1.184 21 Y CA 0.066 58.181 58.100 0.025 0.000 1.275 21 Y CB 0.469 38.939 38.460 0.016 0.000 1.103 21 Y HN -0.012 nan 8.280 nan 0.000 0.513 22 R N 0.753 121.334 120.500 0.134 0.000 2.277 22 R HA 0.024 4.364 4.340 0.000 0.000 0.170 22 R C -3.420 172.978 176.300 0.164 0.000 1.190 22 R CA -0.473 55.688 56.100 0.102 0.000 0.724 22 R CB 0.107 30.436 30.300 0.048 0.000 1.385 22 R HN 0.017 nan 8.270 nan 0.000 0.357 23 P HA 0.009 nan 4.420 nan 0.000 0.271 23 P C -0.860 176.580 177.300 0.234 0.000 1.238 23 P CA -0.196 62.997 63.100 0.155 0.000 0.794 23 P CB 0.628 32.372 31.700 0.073 0.000 0.959 24 R N 1.074 121.660 120.500 0.143 0.000 2.396 24 R HA 0.384 4.724 4.340 0.000 0.000 0.292 24 R C -0.752 175.561 176.300 0.022 0.000 1.240 24 R CA -0.515 55.631 56.100 0.077 0.000 1.270 24 R CB -0.156 29.990 30.300 -0.257 0.000 1.108 24 R HN 0.257 nan 8.270 nan 0.000 0.573 25 K N 3.336 123.768 120.400 0.054 0.000 2.610 25 K HA 0.156 4.476 4.320 0.000 0.000 0.274 25 K C -1.638 174.983 176.600 0.035 0.000 1.049 25 K CA -0.663 55.641 56.287 0.028 0.000 0.945 25 K CB 0.628 33.138 32.500 0.016 0.000 1.313 25 K HN 0.461 nan 8.250 nan 0.000 0.463 26 K N 0.000 120.418 120.400 0.030 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 56.304 56.287 0.028 0.000 0.000 26 K CB 0.000 32.519 32.500 0.032 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000