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 1t6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLYEALKENE KLHKEIEQKD NEIARLKKEN KELAEVA 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.741 174.700 0.069 0.000 1.109 1 T CA 0.000 62.138 62.100 0.064 0.000 1.349 1 T CB 0.000 68.922 68.868 0.089 0.000 0.612 2 L N -0.072 121.194 121.223 0.071 0.000 2.046 2 L HA -0.007 4.329 4.340 -0.007 0.000 0.208 2 L C 2.424 179.340 176.870 0.077 0.000 1.077 2 L CA 1.752 56.629 54.840 0.061 0.000 0.747 2 L CB -0.549 41.545 42.059 0.058 0.000 0.896 2 L HN 0.800 nan 8.230 nan 0.000 0.432 3 Y N 1.136 121.438 120.300 0.004 0.000 2.081 3 Y HA -0.355 4.192 4.550 -0.006 0.000 0.280 3 Y C 2.435 178.338 175.900 0.004 0.000 1.163 3 Y CA 2.228 60.331 58.100 0.004 0.000 1.135 3 Y CB -0.153 38.309 38.460 0.003 0.000 0.970 3 Y HN 0.220 nan 8.280 nan 0.000 0.498 4 E N -0.296 119.945 120.200 0.068 0.000 2.072 4 E HA -0.138 4.208 4.350 -0.007 0.000 0.191 4 E C 2.360 178.921 176.600 -0.065 0.000 0.985 4 E CA 0.894 57.285 56.400 -0.016 0.000 0.801 4 E CB -0.339 29.403 29.700 0.071 0.000 0.750 4 E HN 0.567 nan 8.360 nan 0.000 0.452 5 A N 1.005 123.807 122.820 -0.029 0.000 1.930 5 A HA -0.128 4.187 4.320 -0.007 0.000 0.217 5 A C 2.150 179.700 177.584 -0.056 0.000 1.175 5 A CA 0.972 52.989 52.037 -0.033 0.000 0.627 5 A CB -0.516 18.477 19.000 -0.011 0.000 0.815 5 A HN 0.126 nan 8.150 nan 0.000 0.443 6 L N -0.806 120.373 121.223 -0.074 0.000 2.156 6 L HA -0.127 4.209 4.340 -0.007 0.000 0.208 6 L C 2.453 179.256 176.870 -0.111 0.000 1.095 6 L CA 0.986 55.780 54.840 -0.076 0.000 0.770 6 L CB -0.356 41.663 42.059 -0.067 0.000 0.914 6 L HN 0.225 nan 8.230 nan 0.000 0.439 7 K N 0.214 120.499 120.400 -0.192 0.000 2.097 7 K HA -0.206 4.109 4.320 -0.007 0.000 0.205 7 K C 1.986 178.524 176.600 -0.104 0.000 1.050 7 K CA 1.284 57.460 56.287 -0.185 0.000 0.938 7 K CB -0.045 32.285 32.500 -0.284 0.000 0.718 7 K HN 0.246 nan 8.250 nan 0.000 0.442 8 E N 1.619 121.765 120.200 -0.090 0.000 2.072 8 E HA -0.162 4.184 4.350 -0.007 0.000 0.191 8 E C 1.857 178.415 176.600 -0.069 0.000 0.985 8 E CA 1.102 57.463 56.400 -0.066 0.000 0.801 8 E CB -0.157 29.509 29.700 -0.056 0.000 0.750 8 E HN 0.191 nan 8.360 nan 0.000 0.452 9 N N 0.438 119.098 118.700 -0.067 0.000 2.094 9 N HA -0.274 4.462 4.740 -0.007 0.000 0.191 9 N C 1.852 177.346 175.510 -0.028 0.000 1.023 9 N CA 1.719 54.724 53.050 -0.076 0.000 0.857 9 N CB -0.126 38.348 38.487 -0.021 0.000 1.013 9 N HN 0.340 nan 8.380 nan 0.000 0.426 10 E N 0.857 121.069 120.200 0.019 0.000 2.072 10 E HA -0.175 4.171 4.350 -0.007 0.000 0.191 10 E C 2.103 178.724 176.600 0.036 0.000 0.985 10 E CA 1.077 57.515 56.400 0.064 0.000 0.801 10 E CB -0.063 29.648 29.700 0.018 0.000 0.750 10 E HN 0.285 nan 8.360 nan 0.000 0.452 11 K N 0.354 120.747 120.400 -0.011 0.000 2.057 11 K HA -0.172 4.144 4.320 -0.007 0.000 0.207 11 K C 2.119 178.706 176.600 -0.023 0.000 1.049 11 K CA 1.390 57.668 56.287 -0.015 0.000 0.931 11 K CB -0.133 32.350 32.500 -0.028 0.000 0.714 11 K HN 0.191 nan 8.250 nan 0.000 0.440 12 L N 0.216 121.399 121.223 -0.066 0.000 2.056 12 L HA -0.180 4.156 4.340 -0.007 0.000 0.207 12 L C 2.659 179.472 176.870 -0.096 0.000 1.078 12 L CA 0.987 55.764 54.840 -0.105 0.000 0.749 12 L CB -0.717 41.240 42.059 -0.171 0.000 0.901 12 L HN 0.315 nan 8.230 nan 0.000 0.433 13 H N 0.534 119.594 119.070 -0.016 0.000 2.352 13 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 13 H C 2.231 177.552 175.328 -0.012 0.000 1.097 13 H CA 1.120 57.160 56.048 -0.013 0.000 1.311 13 H CB 0.058 29.812 29.762 -0.014 0.000 1.377 13 H HN 0.165 nan 8.280 nan 0.000 0.504 14 K N 1.108 121.571 120.400 0.105 0.000 2.097 14 K HA -0.100 4.216 4.320 -0.007 0.000 0.206 14 K C 2.095 178.714 176.600 0.032 0.000 1.049 14 K CA 0.754 57.073 56.287 0.054 0.000 0.933 14 K CB -0.203 32.316 32.500 0.032 0.000 0.717 14 K HN 0.522 nan 8.250 nan 0.000 0.442 15 E N 0.400 120.611 120.200 0.018 0.000 2.077 15 E HA -0.108 4.238 4.350 -0.007 0.000 0.193 15 E C 2.121 178.728 176.600 0.012 0.000 0.989 15 E CA 0.832 57.236 56.400 0.006 0.000 0.800 15 E CB -0.149 29.546 29.700 -0.008 0.000 0.746 15 E HN 0.229 nan 8.360 nan 0.000 0.452 16 I N 1.167 121.749 120.570 0.021 0.000 2.315 16 I HA -0.239 3.927 4.170 -0.007 0.000 0.248 16 I C 2.630 178.767 176.117 0.034 0.000 1.117 16 I CA 0.968 62.285 61.300 0.028 0.000 1.404 16 I CB -0.154 37.873 38.000 0.044 0.000 1.071 16 I HN 0.138 nan 8.210 nan 0.000 0.419 17 E N 0.806 121.031 120.200 0.042 0.000 2.058 17 E HA -0.310 4.035 4.350 -0.007 0.000 0.194 17 E C 2.245 178.856 176.600 0.017 0.000 0.997 17 E CA 1.319 57.736 56.400 0.029 0.000 0.801 17 E CB -0.095 29.621 29.700 0.027 0.000 0.746 17 E HN 0.383 nan 8.360 nan 0.000 0.450 18 Q N 1.035 120.844 119.800 0.015 0.000 2.050 18 Q HA -0.204 4.132 4.340 -0.007 0.000 0.202 18 Q C 1.913 177.918 176.000 0.008 0.000 0.980 18 Q CA 1.788 57.596 55.803 0.009 0.000 0.840 18 Q CB -0.025 28.718 28.738 0.007 0.000 0.898 18 Q HN 0.252 nan 8.270 nan 0.000 0.424 19 K N 0.250 120.655 120.400 0.008 0.000 2.057 19 K HA -0.130 4.185 4.320 -0.007 0.000 0.207 19 K C 1.829 178.433 176.600 0.007 0.000 1.049 19 K CA 1.382 57.673 56.287 0.006 0.000 0.931 19 K CB -0.029 32.474 32.500 0.005 0.000 0.714 19 K HN 0.192 nan 8.250 nan 0.000 0.440 20 D N 0.761 121.167 120.400 0.010 0.000 2.123 20 D HA -0.134 4.502 4.640 -0.007 0.000 0.196 20 D C 1.600 177.904 176.300 0.006 0.000 0.992 20 D CA 1.047 55.053 54.000 0.009 0.000 0.833 20 D CB -0.293 40.514 40.800 0.012 0.000 0.954 20 D HN 0.137 nan 8.370 nan 0.000 0.455 21 N N 0.744 119.448 118.700 0.006 0.000 2.188 21 N HA -0.140 4.596 4.740 -0.007 0.000 0.184 21 N C 1.672 177.184 175.510 0.003 0.000 1.018 21 N CA 0.591 53.644 53.050 0.004 0.000 0.858 21 N CB -0.268 38.222 38.487 0.004 0.000 0.989 21 N HN 0.424 nan 8.380 nan 0.000 0.426 22 E N 0.668 120.870 120.200 0.003 0.000 2.077 22 E HA -0.077 4.269 4.350 -0.007 0.000 0.193 22 E C 1.916 178.518 176.600 0.002 0.000 0.989 22 E CA 0.691 57.092 56.400 0.003 0.000 0.800 22 E CB -0.047 29.654 29.700 0.002 0.000 0.746 22 E HN 0.272 nan 8.360 nan 0.000 0.452 23 I N 0.952 121.524 120.570 0.003 0.000 2.208 23 I HA -0.284 3.882 4.170 -0.007 0.000 0.245 23 I C 2.566 178.685 176.117 0.002 0.000 1.097 23 I CA 1.105 62.407 61.300 0.002 0.000 1.363 23 I CB -0.329 37.673 38.000 0.003 0.000 1.051 23 I HN 0.187 nan 8.210 nan 0.000 0.413 24 A N 0.764 123.585 122.820 0.002 0.000 1.902 24 A HA -0.195 4.121 4.320 -0.007 0.000 0.217 24 A C 2.404 179.989 177.584 0.001 0.000 1.181 24 A CA 1.433 53.471 52.037 0.002 0.000 0.623 24 A CB -0.536 18.465 19.000 0.002 0.000 0.818 24 A HN 0.314 nan 8.150 nan 0.000 0.443 25 R N -0.737 119.764 120.500 0.001 0.000 2.081 25 R HA -0.032 4.303 4.340 -0.007 0.000 0.235 25 R C 2.074 178.375 176.300 0.001 0.000 1.131 25 R CA 1.394 57.494 56.100 0.001 0.000 0.960 25 R CB -0.529 29.772 30.300 0.001 0.000 0.856 25 R HN 0.496 nan 8.270 nan 0.000 0.436 26 L N 0.856 122.079 121.223 0.001 0.000 2.046 26 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 26 L C 2.390 179.260 176.870 0.001 0.000 1.077 26 L CA 1.527 56.367 54.840 0.001 0.000 0.747 26 L CB -0.281 41.778 42.059 0.001 0.000 0.896 26 L HN 0.119 nan 8.230 nan 0.000 0.432 27 K N -0.050 120.350 120.400 0.001 0.000 2.097 27 K HA -0.243 4.073 4.320 -0.007 0.000 0.206 27 K C 2.159 178.759 176.600 0.001 0.000 1.049 27 K CA 1.430 57.718 56.287 0.001 0.000 0.933 27 K CB -0.091 32.409 32.500 0.001 0.000 0.717 27 K HN 0.175 nan 8.250 nan 0.000 0.442 28 K N 1.485 121.886 120.400 0.001 0.000 2.025 28 K HA -0.219 4.097 4.320 -0.007 0.000 0.207 28 K C 2.068 178.669 176.600 0.000 0.000 1.049 28 K CA 1.708 57.995 56.287 0.000 0.000 0.933 28 K CB 0.050 32.550 32.500 0.000 0.000 0.714 28 K HN 0.101 nan 8.250 nan 0.000 0.438 29 E N 0.092 120.293 120.200 0.000 0.000 2.072 29 E HA -0.174 4.171 4.350 -0.007 0.000 0.191 29 E C 1.623 178.223 176.600 0.000 0.000 0.985 29 E CA 1.288 57.688 56.400 0.000 0.000 0.801 29 E CB 0.072 29.772 29.700 0.000 0.000 0.750 29 E HN 0.318 nan 8.360 nan 0.000 0.452 30 N N 0.813 119.513 118.700 0.000 0.000 2.244 30 N HA -0.150 4.586 4.740 -0.007 0.000 0.183 30 N C 1.490 177.001 175.510 0.000 0.000 1.016 30 N CA 0.926 53.976 53.050 0.000 0.000 0.866 30 N CB -0.198 38.289 38.487 0.000 0.000 0.980 30 N HN 0.158 nan 8.380 nan 0.000 0.430 31 K N 1.192 121.592 120.400 0.000 0.000 2.057 31 K HA -0.102 4.214 4.320 -0.007 0.000 0.207 31 K C 1.476 178.077 176.600 0.000 0.000 1.049 31 K CA 1.247 57.535 56.287 0.000 0.000 0.931 31 K CB 0.088 32.588 32.500 0.000 0.000 0.714 31 K HN 0.236 nan 8.250 nan 0.000 0.440 32 E N 0.419 120.619 120.200 0.000 0.000 2.072 32 E HA -0.144 4.201 4.350 -0.007 0.000 0.190 32 E C 2.066 178.667 176.600 0.000 0.000 0.982 32 E CA 0.990 57.391 56.400 0.000 0.000 0.803 32 E CB 0.002 29.702 29.700 0.000 0.000 0.755 32 E HN 0.275 nan 8.360 nan 0.000 0.453 33 L N 0.535 121.758 121.223 0.000 0.000 2.093 33 L HA -0.128 4.208 4.340 -0.007 0.000 0.208 33 L C 2.512 179.382 176.870 0.000 0.000 1.085 33 L CA 0.852 55.692 54.840 0.000 0.000 0.755 33 L CB -0.369 41.690 42.059 0.000 0.000 0.904 33 L HN 0.138 nan 8.230 nan 0.000 0.435 34 A N -0.577 122.243 122.820 0.000 0.000 2.015 34 A HA -0.139 4.177 4.320 -0.007 0.000 0.219 34 A C 2.085 179.669 177.584 0.000 0.000 1.163 34 A CA 1.151 53.188 52.037 0.000 0.000 0.646 34 A CB -0.213 18.787 19.000 0.000 0.000 0.806 34 A HN 0.313 nan 8.150 nan 0.000 0.448 35 E N -0.110 120.090 120.200 0.000 0.000 2.427 35 E HA -0.008 4.338 4.350 -0.007 0.000 0.196 35 E C 1.978 178.578 176.600 0.000 0.000 1.028 35 E CA 0.521 56.921 56.400 0.000 0.000 0.864 35 E CB -0.288 29.412 29.700 0.000 0.000 0.813 35 E HN 0.431 nan 8.360 nan 0.000 0.514 36 V N 1.743 121.657 119.914 0.000 0.000 2.216 36 V HA -0.178 3.938 4.120 -0.007 0.000 0.243 36 V C 1.316 177.410 176.094 -0.000 0.000 1.044 36 V CA 1.169 63.469 62.300 0.000 0.000 0.995 36 V CB -1.007 30.817 31.823 0.000 0.000 0.633 36 V HN 0.418 nan 8.190 nan 0.000 0.446 37 A N 0.000 122.820 122.820 -0.000 0.000 2.254 37 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 37 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 37 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 37 A HN 0.000 nan 8.150 nan 0.000 0.486