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 3i9b_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 0.000 174.806 174.900 -0.157 0.000 0.946 2 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 3 K N 0.835 121.099 120.400 -0.227 0.000 2.589 3 K HA 0.016 4.336 4.320 0.000 0.000 0.195 3 K C 1.721 178.006 176.600 -0.525 0.000 1.040 3 K CA 0.834 56.928 56.287 -0.321 0.000 0.950 3 K CB 0.076 32.296 32.500 -0.467 0.000 0.781 3 K HN 0.285 nan 8.250 nan 0.000 0.486 4 G N 0.517 109.075 108.800 -0.404 0.000 3.695 4 G HA2 -0.038 3.922 3.960 0.000 0.000 0.277 4 G HA3 -0.038 3.922 3.960 0.000 0.000 0.277 4 G C -0.911 173.906 174.900 -0.139 0.000 1.001 4 G CA -0.298 44.586 45.100 -0.361 0.000 0.837 4 G HN 0.075 nan 8.290 nan 0.000 0.492 5 D N 0.435 120.773 120.400 -0.103 0.000 2.349 5 D HA 0.300 4.940 4.640 0.000 0.000 0.232 5 D C 0.916 177.181 176.300 -0.057 0.000 1.071 5 D CA -0.659 53.296 54.000 -0.075 0.000 0.832 5 D CB 0.773 41.523 40.800 -0.083 0.000 1.086 5 D HN 0.009 nan 8.370 nan 0.000 0.504 6 R N 3.536 124.001 120.500 -0.059 0.000 4.739 6 R HA 0.182 4.522 4.340 0.000 0.000 0.203 6 R C 0.426 176.618 176.300 -0.180 0.000 2.125 6 R CA 0.336 56.396 56.100 -0.068 0.000 1.743 6 R CB 0.007 30.277 30.300 -0.049 0.000 1.271 6 R HN 0.245 nan 8.270 nan 0.000 0.746 7 R N -0.482 119.899 120.500 -0.198 0.000 2.548 7 R HA 0.147 4.487 4.340 0.000 0.000 0.449 7 R C -0.731 175.491 176.300 -0.130 0.000 0.928 7 R CA -0.050 55.798 56.100 -0.420 0.000 1.107 7 R CB 1.470 31.481 30.300 -0.483 0.000 1.557 7 R HN 0.064 nan 8.270 nan 0.000 0.584 8 T N -0.545 114.021 114.554 0.020 0.000 2.775 8 T HA 0.058 4.408 4.350 0.000 0.000 0.320 8 T C 0.340 175.095 174.700 0.090 0.000 1.597 8 T CA -0.844 61.323 62.100 0.111 0.000 1.022 8 T CB 2.036 70.945 68.868 0.068 0.000 1.485 8 T HN 0.218 nan 8.240 nan 0.000 0.494 9 R N 1.869 122.424 120.500 0.091 0.000 2.113 9 R HA -0.103 4.237 4.340 0.000 0.000 0.244 9 R C 1.946 178.277 176.300 0.051 0.000 1.142 9 R CA 2.275 58.415 56.100 0.067 0.000 0.953 9 R CB -0.428 29.906 30.300 0.057 0.000 0.860 9 R HN 0.544 nan 8.270 nan 0.000 0.438 10 R N -0.367 120.160 120.500 0.044 0.000 2.075 10 R HA 0.008 4.348 4.340 0.000 0.000 0.232 10 R C 2.130 178.462 176.300 0.053 0.000 1.126 10 R CA 1.747 57.870 56.100 0.039 0.000 0.963 10 R CB -0.693 29.617 30.300 0.016 0.000 0.858 10 R HN 0.518 nan 8.270 nan 0.000 0.435 11 G N -0.767 108.055 108.800 0.038 0.000 3.042 11 G HA2 -0.087 3.873 3.960 0.000 0.000 0.212 11 G HA3 -0.087 3.873 3.960 0.000 0.000 0.212 11 G C 1.208 176.162 174.900 0.090 0.000 1.166 11 G CA -0.070 45.058 45.100 0.047 0.000 0.767 11 G HN 0.155 nan 8.290 nan 0.000 0.546 12 K N 0.157 120.597 120.400 0.066 0.000 2.276 12 K HA 0.347 4.667 4.320 0.000 0.000 0.198 12 K C 2.143 178.745 176.600 0.003 0.000 1.052 12 K CA 0.153 56.463 56.287 0.038 0.000 0.984 12 K CB -0.111 32.411 32.500 0.037 0.000 0.836 12 K HN 0.250 nan 8.250 nan 0.000 0.490 13 I N -0.698 119.888 120.570 0.026 0.000 2.439 13 I HA -0.195 3.975 4.170 0.000 0.000 0.251 13 I C 1.742 177.884 176.117 0.042 0.000 1.139 13 I CA 0.738 62.035 61.300 -0.006 0.000 1.438 13 I CB -0.179 37.833 38.000 0.021 0.000 1.085 13 I HN 0.302 nan 8.210 nan 0.000 0.427 14 W N 2.192 123.456 121.300 -0.060 0.000 2.353 14 W HA -0.257 4.403 4.660 0.000 0.000 0.319 14 W C 2.796 179.283 176.519 -0.054 0.000 1.207 14 W CA 1.693 59.009 57.345 -0.048 0.000 1.291 14 W CB -0.248 29.189 29.460 -0.037 0.000 1.159 14 W HN -0.098 nan 8.180 nan 0.000 0.478 15 R N -0.238 120.310 120.500 0.080 0.000 2.073 15 R HA 0.075 4.415 4.340 0.000 0.000 0.234 15 R C 2.001 178.200 176.300 -0.169 0.000 1.134 15 R CA 2.740 58.783 56.100 -0.095 0.000 0.952 15 R CB -0.783 29.553 30.300 0.060 0.000 0.850 15 R HN 0.407 nan 8.270 nan 0.000 0.433 16 G N -1.876 106.840 108.800 -0.140 0.000 3.151 16 G HA2 -0.267 3.693 3.960 0.000 0.000 0.197 16 G HA3 -0.267 3.693 3.960 0.000 0.000 0.197 16 G C 0.009 174.737 174.900 -0.287 0.000 1.682 16 G CA 0.033 45.010 45.100 -0.206 0.000 1.205 16 G HN 0.612 nan 8.290 nan 0.000 0.510 17 T N 1.151 115.618 114.554 -0.144 0.000 2.903 17 T HA 0.347 4.697 4.350 0.000 0.000 0.299 17 T C 0.660 175.307 174.700 -0.089 0.000 1.041 17 T CA 0.741 62.809 62.100 -0.054 0.000 1.138 17 T CB 0.552 69.438 68.868 0.029 0.000 1.040 17 T HN 0.522 nan 8.240 nan 0.000 0.524 18 Y N 2.185 122.505 120.300 0.033 0.000 2.488 18 Y HA 0.729 5.279 4.550 -0.000 0.000 0.385 18 Y C 1.575 177.511 175.900 0.059 0.000 1.371 18 Y CA 0.078 58.206 58.100 0.045 0.000 1.712 18 Y CB 0.112 38.593 38.460 0.035 0.000 1.715 18 Y HN 1.238 nan 8.280 nan 0.000 0.607 19 G N -0.744 108.220 108.800 0.274 0.000 2.398 19 G HA2 0.000 3.960 3.960 0.000 0.000 0.251 19 G HA3 0.000 3.960 3.960 0.000 0.000 0.251 19 G C -0.075 174.929 174.900 0.173 0.000 1.277 19 G CA -0.286 44.930 45.100 0.193 0.000 0.927 19 G HN 0.453 nan 8.290 nan 0.000 0.477 20 K N -0.886 119.632 120.400 0.197 0.000 2.228 20 K HA 0.099 4.419 4.320 0.000 0.000 0.202 20 K C 1.068 177.681 176.600 0.022 0.000 1.051 20 K CA 1.077 57.422 56.287 0.098 0.000 0.960 20 K CB -0.127 32.419 32.500 0.077 0.000 0.743 20 K HN 0.418 nan 8.250 nan 0.000 0.458 21 Y N 0.330 120.657 120.300 0.045 0.000 2.532 21 Y HA 0.268 4.818 4.550 0.000 0.000 0.283 21 Y C 0.156 176.085 175.900 0.047 0.000 1.181 21 Y CA -0.099 58.025 58.100 0.039 0.000 1.256 21 Y CB 0.667 39.145 38.460 0.031 0.000 1.112 21 Y HN -0.103 nan 8.280 nan 0.000 0.521 22 R N 0.518 121.126 120.500 0.179 0.000 2.980 22 R HA 0.172 4.512 4.340 0.000 0.000 0.211 22 R C -3.462 172.959 176.300 0.201 0.000 1.542 22 R CA -1.172 55.023 56.100 0.157 0.000 0.924 22 R CB 0.602 30.983 30.300 0.135 0.000 1.492 22 R HN 0.031 nan 8.270 nan 0.000 0.436 23 P HA 0.105 nan 4.420 nan 0.000 0.271 23 P C -0.180 177.218 177.300 0.163 0.000 1.238 23 P CA -0.151 63.018 63.100 0.114 0.000 0.794 23 P CB 0.539 32.270 31.700 0.052 0.000 0.959 24 R N 1.480 121.989 120.500 0.015 0.000 4.609 24 R HA 0.119 4.459 4.340 0.000 0.000 0.235 24 R C -0.143 176.154 176.300 -0.005 0.000 1.836 24 R CA -0.140 55.902 56.100 -0.096 0.000 1.564 24 R CB -0.728 29.328 30.300 -0.405 0.000 1.382 24 R HN 0.460 nan 8.270 nan 0.000 0.776 25 K N 1.962 122.401 120.400 0.064 0.000 6.650 25 K HA -0.196 4.124 4.320 0.000 0.000 0.632 25 K C -0.871 175.741 176.600 0.019 0.000 2.550 25 K CA 0.219 56.534 56.287 0.047 0.000 1.969 25 K CB 0.238 32.763 32.500 0.043 0.000 2.515 25 K HN 0.311 nan 8.250 nan 0.000 0.176 26 K N 0.000 120.412 120.400 0.020 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 56.293 56.287 0.010 0.000 0.000 26 K CB 0.000 32.502 32.500 0.004 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000