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 3oge_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 0.000 174.825 174.900 -0.126 0.000 0.946 2 G CA 0.000 45.037 45.100 -0.106 0.000 0.502 3 K N 0.292 120.577 120.400 -0.191 0.000 2.664 3 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 3 K C 1.670 178.079 176.600 -0.318 0.000 1.028 3 K CA 0.829 56.971 56.287 -0.241 0.000 1.005 3 K CB 0.097 32.349 32.500 -0.414 0.000 0.815 3 K HN 0.437 nan 8.250 nan 0.000 0.496 4 G N 0.427 109.089 108.800 -0.230 0.000 2.747 4 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.202 4 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.202 4 G C -0.049 174.836 174.900 -0.026 0.000 1.090 4 G CA -0.307 44.701 45.100 -0.154 0.000 0.779 4 G HN 0.167 nan 8.290 nan 0.000 0.535 5 D N 1.100 121.470 120.400 -0.051 0.000 2.346 5 D HA 0.102 4.742 4.640 -0.000 0.000 0.267 5 D C 1.609 177.892 176.300 -0.028 0.000 1.320 5 D CA -0.174 53.798 54.000 -0.046 0.000 0.951 5 D CB 0.532 41.288 40.800 -0.075 0.000 1.079 5 D HN 0.178 nan 8.370 nan 0.000 0.509 6 R N 2.904 123.403 120.500 -0.002 0.000 2.119 6 R HA -0.151 4.189 4.340 -0.000 0.000 0.246 6 R C 1.215 177.489 176.300 -0.044 0.000 1.146 6 R CA 1.033 57.142 56.100 0.015 0.000 0.962 6 R CB -0.102 30.215 30.300 0.028 0.000 0.863 6 R HN 0.379 nan 8.270 nan 0.000 0.442 7 R N 1.580 121.988 120.500 -0.154 0.000 2.858 7 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 7 R C 0.195 176.211 176.300 -0.473 0.000 1.471 7 R CA 0.475 56.317 56.100 -0.431 0.000 1.342 7 R CB -0.295 29.668 30.300 -0.560 0.000 1.152 7 R HN 0.295 nan 8.270 nan 0.000 0.521 8 T N -4.307 110.146 114.554 -0.169 0.000 2.864 8 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 8 T C 0.672 175.385 174.700 0.021 0.000 1.082 8 T CA -1.119 60.936 62.100 -0.076 0.000 1.009 8 T CB 2.187 71.015 68.868 -0.066 0.000 1.234 8 T HN -0.045 nan 8.240 nan 0.000 0.526 9 R N 0.178 120.701 120.500 0.039 0.000 2.115 9 R HA 0.166 4.506 4.340 -0.000 0.000 0.230 9 R C 2.190 178.504 176.300 0.023 0.000 1.111 9 R CA 1.471 57.597 56.100 0.044 0.000 0.976 9 R CB -0.430 29.897 30.300 0.044 0.000 0.870 9 R HN 0.719 nan 8.270 nan 0.000 0.445 10 R N -1.540 118.971 120.500 0.019 0.000 2.140 10 R HA 0.179 4.519 4.340 -0.000 0.000 0.213 10 R C 2.086 178.426 176.300 0.066 0.000 1.059 10 R CA 0.871 56.988 56.100 0.029 0.000 1.000 10 R CB -0.132 30.171 30.300 0.005 0.000 0.910 10 R HN 0.351 nan 8.270 nan 0.000 0.455 11 G N 0.820 109.649 108.800 0.048 0.000 2.534 11 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 11 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 11 G C 1.428 176.400 174.900 0.121 0.000 1.128 11 G CA 0.434 45.593 45.100 0.097 0.000 0.784 11 G HN 0.072 nan 8.290 nan 0.000 0.542 12 K N 0.069 120.501 120.400 0.054 0.000 2.211 12 K HA 0.317 4.637 4.320 -0.000 0.000 0.201 12 K C 2.276 178.835 176.600 -0.069 0.000 1.052 12 K CA 0.147 56.430 56.287 -0.006 0.000 0.973 12 K CB -0.179 32.309 32.500 -0.022 0.000 0.766 12 K HN 0.318 nan 8.250 nan 0.000 0.466 13 I N -0.979 119.575 120.570 -0.027 0.000 2.094 13 I HA -0.246 3.924 4.170 -0.000 0.000 0.234 13 I C 1.983 178.115 176.117 0.026 0.000 1.063 13 I CA 1.357 62.633 61.300 -0.041 0.000 1.328 13 I CB -0.469 37.535 38.000 0.006 0.000 1.058 13 I HN 0.281 nan 8.210 nan 0.000 0.400 14 W N 2.299 123.560 121.300 -0.064 0.000 2.313 14 W HA -0.263 4.397 4.660 -0.000 0.000 0.293 14 W C 2.357 178.851 176.519 -0.043 0.000 1.216 14 W CA 1.574 58.892 57.345 -0.045 0.000 1.223 14 W CB -0.174 29.265 29.460 -0.035 0.000 1.138 14 W HN -0.050 nan 8.180 nan 0.000 0.535 15 R N 0.006 120.423 120.500 -0.138 0.000 2.334 15 R HA 0.176 4.516 4.340 -0.000 0.000 0.220 15 R C 1.495 177.645 176.300 -0.250 0.000 0.917 15 R CA 0.614 56.496 56.100 -0.364 0.000 1.073 15 R CB -0.647 29.584 30.300 -0.114 0.000 1.056 15 R HN 0.157 nan 8.270 nan 0.000 0.506 16 G N 1.527 110.205 108.800 -0.204 0.000 2.379 16 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.297 16 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.297 16 G C -0.038 174.797 174.900 -0.108 0.000 1.004 16 G CA 1.048 46.053 45.100 -0.159 0.000 0.921 16 G HN 0.492 nan 8.290 nan 0.000 0.511 17 T N -3.390 111.079 114.554 -0.143 0.000 2.865 17 T HA 0.737 5.087 4.350 -0.000 0.000 0.294 17 T C -0.759 173.854 174.700 -0.145 0.000 1.119 17 T CA -1.118 60.965 62.100 -0.028 0.000 1.007 17 T CB 2.155 71.032 68.868 0.015 0.000 1.225 17 T HN 0.340 nan 8.240 nan 0.000 0.515 18 Y N -0.999 119.313 120.300 0.020 0.000 2.562 18 Y HA 0.834 5.384 4.550 -0.000 0.000 0.343 18 Y C 0.803 176.728 175.900 0.040 0.000 1.025 18 Y CA -0.296 57.823 58.100 0.032 0.000 1.082 18 Y CB 2.487 40.958 38.460 0.019 0.000 1.264 18 Y HN 1.275 nan 8.280 nan 0.000 0.478 19 G N 0.397 109.318 108.800 0.201 0.000 2.650 19 G HA2 0.169 4.129 3.960 -0.000 0.000 0.310 19 G HA3 0.169 4.129 3.960 -0.000 0.000 0.310 19 G C -0.150 174.804 174.900 0.091 0.000 1.270 19 G CA -0.793 44.391 45.100 0.140 0.000 0.810 19 G HN 0.502 nan 8.290 nan 0.000 0.493 20 K N -1.058 119.358 120.400 0.025 0.000 2.152 20 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 20 K C 0.925 177.370 176.600 -0.259 0.000 1.048 20 K CA 1.543 57.733 56.287 -0.161 0.000 0.933 20 K CB -0.233 32.080 32.500 -0.310 0.000 0.721 20 K HN 0.475 nan 8.250 nan 0.000 0.447 21 Y N -0.296 120.028 120.300 0.039 0.000 2.571 21 Y HA 0.242 4.792 4.550 -0.000 0.000 0.275 21 Y C 0.477 176.396 175.900 0.031 0.000 1.179 21 Y CA -0.221 57.897 58.100 0.030 0.000 1.242 21 Y CB 0.758 39.232 38.460 0.022 0.000 1.126 21 Y HN -0.069 nan 8.280 nan 0.000 0.524 22 R N 0.564 121.149 120.500 0.142 0.000 2.754 22 R HA 0.182 4.522 4.340 -0.000 0.000 0.186 22 R C -3.460 172.972 176.300 0.220 0.000 1.398 22 R CA -1.114 55.059 56.100 0.122 0.000 1.213 22 R CB 0.468 30.787 30.300 0.031 0.000 1.505 22 R HN 0.026 nan 8.270 nan 0.000 0.720 23 P HA 0.204 nan 4.420 nan 0.000 0.274 23 P C -0.748 176.655 177.300 0.171 0.000 1.256 23 P CA -0.459 62.733 63.100 0.154 0.000 0.795 23 P CB 0.581 32.313 31.700 0.053 0.000 1.038 24 R N 1.214 121.733 120.500 0.031 0.000 2.878 24 R HA 0.184 4.524 4.340 -0.000 0.000 0.239 24 R C 0.365 176.661 176.300 -0.007 0.000 1.515 24 R CA 0.041 56.110 56.100 -0.052 0.000 1.210 24 R CB -1.057 29.116 30.300 -0.211 0.000 1.209 24 R HN 0.365 nan 8.270 nan 0.000 0.610 25 K N 0.034 120.458 120.400 0.039 0.000 1.786 25 K HA -0.317 4.003 4.320 -0.000 0.000 0.615 25 K C -0.452 176.155 176.600 0.012 0.000 1.705 25 K CA 1.815 58.119 56.287 0.027 0.000 1.113 25 K CB -0.066 32.444 32.500 0.017 0.000 1.859 25 K HN 0.569 nan 8.250 nan 0.000 0.668 26 K N 0.000 120.405 120.400 0.008 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