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 3f1g_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 0.000 174.789 174.900 -0.185 0.000 0.946 2 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 3 K N -0.011 120.224 120.400 -0.273 0.000 2.665 3 K HA 0.177 4.497 4.320 -0.000 0.000 0.196 3 K C 1.427 177.637 176.600 -0.651 0.000 1.021 3 K CA 0.742 56.772 56.287 -0.428 0.000 1.066 3 K CB 0.325 32.451 32.500 -0.624 0.000 0.849 3 K HN 0.542 nan 8.250 nan 0.000 0.500 4 G N 0.766 109.323 108.800 -0.404 0.000 4.165 4 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.287 4 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.287 4 G C -0.989 173.808 174.900 -0.171 0.000 1.019 4 G CA -0.466 44.429 45.100 -0.342 0.000 0.806 4 G HN 0.098 nan 8.290 nan 0.000 0.447 5 D N 0.973 121.287 120.400 -0.143 0.000 2.374 5 D HA 0.155 4.795 4.640 -0.000 0.000 0.240 5 D C 0.949 177.185 176.300 -0.107 0.000 1.229 5 D CA -0.234 53.695 54.000 -0.118 0.000 0.895 5 D CB 0.978 41.705 40.800 -0.121 0.000 1.046 5 D HN 0.071 nan 8.370 nan 0.000 0.498 6 R N 3.138 123.585 120.500 -0.088 0.000 4.806 6 R HA 0.052 4.392 4.340 -0.000 0.000 0.194 6 R C 0.169 176.373 176.300 -0.160 0.000 2.211 6 R CA 0.382 56.439 56.100 -0.073 0.000 1.801 6 R CB -0.301 29.977 30.300 -0.036 0.000 1.251 6 R HN 0.370 nan 8.270 nan 0.000 0.747 7 R N -0.247 120.089 120.500 -0.273 0.000 2.558 7 R HA -0.012 4.328 4.340 -0.000 0.000 0.098 7 R C -1.294 174.543 176.300 -0.772 0.000 0.519 7 R CA 0.297 56.022 56.100 -0.626 0.000 0.752 7 R CB -0.107 29.907 30.300 -0.476 0.000 0.983 7 R HN 0.426 nan 8.270 nan 0.000 0.583 8 T N -4.227 110.100 114.554 -0.378 0.000 2.731 8 T HA 0.311 4.661 4.350 -0.000 0.000 0.300 8 T C 0.628 175.322 174.700 -0.010 0.000 1.283 8 T CA -0.894 61.109 62.100 -0.161 0.000 1.005 8 T CB 1.782 70.593 68.868 -0.095 0.000 1.420 8 T HN 0.117 nan 8.240 nan 0.000 0.503 9 R N 0.145 120.675 120.500 0.050 0.000 2.109 9 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 9 R C 2.351 178.668 176.300 0.029 0.000 1.132 9 R CA 1.253 57.387 56.100 0.056 0.000 0.907 9 R CB -0.257 30.078 30.300 0.057 0.000 0.825 9 R HN 0.529 nan 8.270 nan 0.000 0.432 10 R N -0.018 120.494 120.500 0.020 0.000 2.159 10 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 10 R C 2.143 178.467 176.300 0.041 0.000 1.131 10 R CA 1.262 57.377 56.100 0.026 0.000 0.982 10 R CB -0.708 29.594 30.300 0.003 0.000 0.868 10 R HN 0.559 nan 8.270 nan 0.000 0.453 11 G N 1.182 109.987 108.800 0.008 0.000 2.464 11 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.214 11 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.214 11 G C 1.437 176.391 174.900 0.090 0.000 1.218 11 G CA 0.556 45.668 45.100 0.021 0.000 0.794 11 G HN 0.196 nan 8.290 nan 0.000 0.542 12 K N 0.246 120.667 120.400 0.034 0.000 2.097 12 K HA 0.098 4.418 4.320 -0.000 0.000 0.206 12 K C 2.383 178.964 176.600 -0.033 0.000 1.049 12 K CA 0.511 56.801 56.287 0.005 0.000 0.933 12 K CB -0.423 32.069 32.500 -0.015 0.000 0.717 12 K HN 0.398 nan 8.250 nan 0.000 0.442 13 I N -0.826 119.736 120.570 -0.013 0.000 2.068 13 I HA -0.349 3.821 4.170 -0.000 0.000 0.238 13 I C 2.155 178.287 176.117 0.025 0.000 1.046 13 I CA 1.868 63.153 61.300 -0.025 0.000 1.306 13 I CB -0.417 37.598 38.000 0.025 0.000 1.023 13 I HN 0.353 nan 8.210 nan 0.000 0.399 14 W N 1.858 123.114 121.300 -0.073 0.000 2.332 14 W HA -0.254 4.406 4.660 -0.000 0.000 0.321 14 W C 2.678 179.161 176.519 -0.060 0.000 1.219 14 W CA 1.645 58.955 57.345 -0.057 0.000 1.277 14 W CB -0.290 29.143 29.460 -0.045 0.000 1.161 14 W HN -0.090 nan 8.180 nan 0.000 0.476 15 R N -0.074 120.537 120.500 0.184 0.000 2.339 15 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 15 R C 1.802 178.016 176.300 -0.144 0.000 1.018 15 R CA 1.018 57.090 56.100 -0.046 0.000 1.036 15 R CB -0.613 29.824 30.300 0.228 0.000 0.899 15 R HN 0.465 nan 8.270 nan 0.000 0.473 16 G N -0.262 108.439 108.800 -0.165 0.000 4.039 16 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.220 16 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.220 16 G C 0.408 175.153 174.900 -0.259 0.000 1.391 16 G CA 0.507 45.487 45.100 -0.201 0.000 0.920 16 G HN 0.560 nan 8.290 nan 0.000 0.599 17 T N -0.610 113.862 114.554 -0.137 0.000 2.854 17 T HA 0.323 4.673 4.350 -0.000 0.000 0.336 17 T C 0.943 175.543 174.700 -0.166 0.000 1.095 17 T CA 1.280 63.340 62.100 -0.067 0.000 1.118 17 T CB 0.752 69.634 68.868 0.024 0.000 1.025 17 T HN 0.464 nan 8.240 nan 0.000 0.549 18 Y N 1.911 122.234 120.300 0.039 0.000 2.259 18 Y HA 0.434 4.984 4.550 -0.000 0.000 0.285 18 Y C 2.313 178.255 175.900 0.069 0.000 1.130 18 Y CA 0.648 58.777 58.100 0.049 0.000 1.144 18 Y CB -0.884 37.596 38.460 0.033 0.000 1.093 18 Y HN 1.281 nan 8.280 nan 0.000 0.507 19 G N 0.811 109.753 108.800 0.236 0.000 2.633 19 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.263 19 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.263 19 G C 0.986 175.975 174.900 0.149 0.000 1.310 19 G CA 0.609 45.807 45.100 0.164 0.000 0.914 19 G HN 0.437 nan 8.290 nan 0.000 0.569 20 K N -1.097 119.383 120.400 0.133 0.000 2.002 20 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 20 K C 1.878 178.466 176.600 -0.020 0.000 1.048 20 K CA 1.998 58.297 56.287 0.021 0.000 0.930 20 K CB -0.253 32.213 32.500 -0.057 0.000 0.714 20 K HN 0.511 nan 8.250 nan 0.000 0.438 21 Y N 1.139 121.465 120.300 0.044 0.000 2.550 21 Y HA 0.155 4.705 4.550 -0.000 0.000 0.351 21 Y C -0.107 175.823 175.900 0.050 0.000 1.160 21 Y CA 0.147 58.270 58.100 0.039 0.000 1.337 21 Y CB -0.147 38.330 38.460 0.028 0.000 1.196 21 Y HN 0.073 nan 8.280 nan 0.000 0.498 22 R N -0.037 120.563 120.500 0.167 0.000 2.633 22 R HA 0.281 4.621 4.340 -0.000 0.000 0.256 22 R C -3.180 173.232 176.300 0.187 0.000 1.131 22 R CA -1.800 54.407 56.100 0.178 0.000 0.994 22 R CB 1.189 31.599 30.300 0.185 0.000 1.261 22 R HN -0.155 nan 8.270 nan 0.000 0.446 23 P HA 0.049 nan 4.420 nan 0.000 0.260 23 P C -0.911 176.427 177.300 0.064 0.000 1.172 23 P CA 0.189 63.349 63.100 0.101 0.000 0.760 23 P CB 0.711 32.468 31.700 0.094 0.000 0.773 24 R N 2.235 122.732 120.500 -0.006 0.000 3.174 24 R HA 0.489 4.829 4.340 -0.000 0.000 0.261 24 R C -0.653 175.610 176.300 -0.062 0.000 1.071 24 R CA -0.627 55.422 56.100 -0.086 0.000 0.936 24 R CB 0.906 31.156 30.300 -0.083 0.000 1.436 24 R HN 0.178 nan 8.270 nan 0.000 0.424 25 K N 0.000 120.357 120.400 -0.072 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 25 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543