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 3htu_1_B DATA FIRST_RESID 10 DATA SEQUENCE GSRVTEQDKA ILQLKQQRDK LRQYQKRIAQ QLERE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.900 174.900 0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 S N -1.248 114.452 115.700 0.001 0.000 2.560 11 S HA 0.266 4.736 4.470 0.000 0.000 0.284 11 S C 1.071 175.671 174.600 0.001 0.000 1.327 11 S CA 0.000 58.201 58.200 0.001 0.000 1.055 11 S CB 0.413 63.614 63.200 0.001 0.000 0.868 11 S HN 0.508 nan 8.310 nan 0.000 0.506 12 R N 2.574 123.074 120.500 0.001 0.000 2.552 12 R HA 0.251 4.591 4.340 0.000 0.000 0.314 12 R C -0.889 175.412 176.300 0.001 0.000 1.041 12 R CA -0.149 55.951 56.100 0.001 0.000 1.076 12 R CB 0.562 30.862 30.300 0.001 0.000 1.290 12 R HN 0.352 nan 8.270 nan 0.000 0.563 13 V N 1.709 121.624 119.914 0.001 0.000 2.398 13 V HA 0.180 4.300 4.120 0.000 0.000 0.286 13 V C 0.723 176.818 176.094 0.001 0.000 1.026 13 V CA -0.701 61.600 62.300 0.001 0.000 0.868 13 V CB 1.600 33.424 31.823 0.001 0.000 0.982 13 V HN 0.281 nan 8.190 nan 0.000 0.443 14 T N 0.421 114.975 114.554 0.001 0.000 2.874 14 T HA 0.276 4.626 4.350 0.000 0.000 0.281 14 T C 1.022 175.722 174.700 0.001 0.000 0.994 14 T CA -0.259 61.842 62.100 0.001 0.000 1.015 14 T CB 1.509 70.378 68.868 0.001 0.000 1.028 14 T HN 0.755 nan 8.240 nan 0.000 0.523 15 E N 0.176 120.377 120.200 0.001 0.000 2.085 15 E HA -0.293 4.057 4.350 0.000 0.000 0.194 15 E C 2.038 178.639 176.600 0.001 0.000 0.994 15 E CA 1.526 57.926 56.400 0.001 0.000 0.801 15 E CB -0.101 29.600 29.700 0.001 0.000 0.743 15 E HN 0.809 nan 8.360 nan 0.000 0.453 16 Q N 0.911 120.712 119.800 0.001 0.000 2.061 16 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 16 Q C 1.672 177.673 176.000 0.002 0.000 0.984 16 Q CA 2.374 58.178 55.803 0.001 0.000 0.846 16 Q CB -0.124 28.615 28.738 0.001 0.000 0.902 16 Q HN 0.275 nan 8.270 nan 0.000 0.421 17 D N 0.029 120.430 120.400 0.002 0.000 2.104 17 D HA -0.158 4.482 4.640 0.000 0.000 0.194 17 D C 1.693 177.994 176.300 0.002 0.000 0.994 17 D CA 1.450 55.451 54.000 0.002 0.000 0.830 17 D CB -0.077 40.724 40.800 0.002 0.000 0.959 17 D HN 0.366 nan 8.370 nan 0.000 0.452 18 K N 0.427 120.828 120.400 0.002 0.000 2.097 18 K HA 0.028 4.348 4.320 0.000 0.000 0.205 18 K C 2.117 178.719 176.600 0.002 0.000 1.050 18 K CA 0.891 57.179 56.287 0.002 0.000 0.938 18 K CB -0.003 32.498 32.500 0.002 0.000 0.718 18 K HN 0.011 nan 8.250 nan 0.000 0.442 19 A N 1.568 124.390 122.820 0.002 0.000 1.933 19 A HA -0.159 4.161 4.320 0.000 0.000 0.218 19 A C 1.984 179.570 177.584 0.003 0.000 1.175 19 A CA 1.193 53.231 52.037 0.002 0.000 0.628 19 A CB -0.424 18.577 19.000 0.002 0.000 0.814 19 A HN 0.079 nan 8.150 nan 0.000 0.444 20 I N 0.051 120.622 120.570 0.003 0.000 2.127 20 I HA -0.238 3.932 4.170 0.000 0.000 0.241 20 I C 2.508 178.627 176.117 0.003 0.000 1.075 20 I CA 1.231 62.532 61.300 0.003 0.000 1.334 20 I CB -1.571 36.431 38.000 0.003 0.000 1.040 20 I HN 0.287 nan 8.210 nan 0.000 0.405 21 L N -0.025 121.200 121.223 0.003 0.000 2.083 21 L HA -0.249 4.091 4.340 0.000 0.000 0.209 21 L C 2.696 179.568 176.870 0.004 0.000 1.083 21 L CA 1.257 56.100 54.840 0.004 0.000 0.752 21 L CB -0.514 41.547 42.059 0.003 0.000 0.899 21 L HN 0.352 nan 8.230 nan 0.000 0.433 22 Q N -0.239 119.563 119.800 0.004 0.000 2.084 22 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 22 Q C 2.306 178.309 176.000 0.006 0.000 0.978 22 Q CA 1.363 57.169 55.803 0.004 0.000 0.844 22 Q CB -0.133 28.607 28.738 0.004 0.000 0.898 22 Q HN 0.512 nan 8.270 nan 0.000 0.426 23 L N 0.350 121.576 121.223 0.005 0.000 2.044 23 L HA -0.141 4.199 4.340 0.000 0.000 0.205 23 L C 2.245 179.119 176.870 0.007 0.000 1.075 23 L CA 1.063 55.907 54.840 0.006 0.000 0.747 23 L CB -0.302 41.761 42.059 0.005 0.000 0.903 23 L HN 0.083 nan 8.230 nan 0.000 0.435 24 K N -0.169 120.235 120.400 0.006 0.000 2.211 24 K HA -0.258 4.062 4.320 0.000 0.000 0.204 24 K C 2.130 178.735 176.600 0.008 0.000 1.047 24 K CA 1.351 57.642 56.287 0.007 0.000 0.935 24 K CB -0.097 32.407 32.500 0.006 0.000 0.728 24 K HN 0.337 nan 8.250 nan 0.000 0.452 25 Q N 1.064 120.869 119.800 0.008 0.000 2.083 25 Q HA -0.182 4.158 4.340 0.000 0.000 0.198 25 Q C 1.932 177.939 176.000 0.012 0.000 0.969 25 Q CA 1.320 57.128 55.803 0.009 0.000 0.838 25 Q CB 0.173 28.916 28.738 0.007 0.000 0.900 25 Q HN 0.344 nan 8.270 nan 0.000 0.436 26 Q N -0.044 119.764 119.800 0.012 0.000 2.124 26 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 26 Q C 2.150 178.162 176.000 0.020 0.000 0.977 26 Q CA 1.252 57.064 55.803 0.016 0.000 0.850 26 Q CB -0.173 28.573 28.738 0.014 0.000 0.901 26 Q HN 0.284 nan 8.270 nan 0.000 0.429 27 R N 0.872 121.382 120.500 0.016 0.000 2.073 27 R HA -0.187 4.153 4.340 0.000 0.000 0.234 27 R C 1.158 177.470 176.300 0.020 0.000 1.134 27 R CA 1.863 57.973 56.100 0.016 0.000 0.952 27 R CB -0.034 30.273 30.300 0.011 0.000 0.850 27 R HN 0.210 nan 8.270 nan 0.000 0.433 28 D N 0.491 120.903 120.400 0.019 0.000 2.097 28 D HA -0.131 4.509 4.640 0.000 0.000 0.195 28 D C 1.841 178.159 176.300 0.030 0.000 0.989 28 D CA 1.138 55.150 54.000 0.020 0.000 0.827 28 D CB -0.036 40.773 40.800 0.016 0.000 0.966 28 D HN 0.180 nan 8.370 nan 0.000 0.456 29 K N 0.419 120.838 120.400 0.031 0.000 2.097 29 K HA -0.008 4.312 4.320 0.000 0.000 0.205 29 K C 2.358 179.001 176.600 0.071 0.000 1.050 29 K CA 0.297 56.608 56.287 0.040 0.000 0.938 29 K CB -0.293 32.225 32.500 0.029 0.000 0.718 29 K HN 0.269 nan 8.250 nan 0.000 0.442 30 L N 0.175 121.439 121.223 0.068 0.000 2.056 30 L HA -0.093 4.247 4.340 0.000 0.000 0.207 30 L C 2.753 179.667 176.870 0.073 0.000 1.078 30 L CA 0.990 55.884 54.840 0.089 0.000 0.749 30 L CB -0.433 41.661 42.059 0.058 0.000 0.901 30 L HN 0.137 nan 8.230 nan 0.000 0.433 31 R N 0.169 120.697 120.500 0.046 0.000 2.091 31 R HA -0.209 4.131 4.340 0.000 0.000 0.238 31 R C 2.405 178.733 176.300 0.047 0.000 1.136 31 R CA 1.624 57.742 56.100 0.031 0.000 0.959 31 R CB -0.080 30.233 30.300 0.021 0.000 0.856 31 R HN 0.421 nan 8.270 nan 0.000 0.437 32 Q N -1.229 118.610 119.800 0.066 0.000 2.061 32 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 32 Q C 1.818 177.904 176.000 0.143 0.000 0.984 32 Q CA 1.749 57.599 55.803 0.078 0.000 0.846 32 Q CB -0.319 28.457 28.738 0.064 0.000 0.902 32 Q HN 0.370 nan 8.270 nan 0.000 0.421 33 Y N 1.664 121.964 120.300 -0.000 0.000 2.274 33 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 33 Y C 1.890 177.790 175.900 -0.000 0.000 1.145 33 Y CA 1.464 59.564 58.100 -0.000 0.000 1.203 33 Y CB -0.169 38.291 38.460 -0.000 0.000 0.984 33 Y HN 0.145 nan 8.280 nan 0.000 0.533 34 Q N -0.154 119.628 119.800 -0.030 0.000 2.079 34 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 34 Q C 2.166 178.128 176.000 -0.063 0.000 0.974 34 Q CA 1.748 57.478 55.803 -0.121 0.000 0.840 34 Q CB -0.070 28.626 28.738 -0.071 0.000 0.898 34 Q HN 0.442 nan 8.270 nan 0.000 0.430 35 K N 0.425 120.823 120.400 -0.003 0.000 2.057 35 K HA -0.148 4.172 4.320 0.000 0.000 0.206 35 K C 2.120 178.732 176.600 0.020 0.000 1.050 35 K CA 0.969 57.261 56.287 0.008 0.000 0.935 35 K CB -0.177 32.336 32.500 0.021 0.000 0.715 35 K HN 0.068 nan 8.250 nan 0.000 0.439 36 R N 1.003 121.539 120.500 0.060 0.000 2.105 36 R HA -0.144 4.196 4.340 0.000 0.000 0.239 36 R C 2.032 178.364 176.300 0.054 0.000 1.135 36 R CA 1.204 57.357 56.100 0.089 0.000 0.967 36 R CB -0.031 30.385 30.300 0.194 0.000 0.861 36 R HN 0.080 nan 8.270 nan 0.000 0.442 37 I N 0.912 121.469 120.570 -0.020 0.000 2.233 37 I HA -0.134 4.036 4.170 0.000 0.000 0.243 37 I C 2.566 178.656 176.117 -0.045 0.000 1.093 37 I CA 1.354 62.609 61.300 -0.075 0.000 1.380 37 I CB -1.624 36.241 38.000 -0.225 0.000 1.067 37 I HN 0.248 nan 8.210 nan 0.000 0.413 38 A N 0.428 123.222 122.820 -0.045 0.000 1.892 38 A HA -0.279 4.041 4.320 0.000 0.000 0.218 38 A C 2.257 179.834 177.584 -0.012 0.000 1.188 38 A CA 1.860 53.879 52.037 -0.028 0.000 0.631 38 A CB -0.796 18.189 19.000 -0.024 0.000 0.822 38 A HN 0.534 nan 8.150 nan 0.000 0.447 39 Q N -0.968 118.831 119.800 -0.002 0.000 2.124 39 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 39 Q C 2.300 178.304 176.000 0.007 0.000 0.977 39 Q CA 1.746 57.552 55.803 0.006 0.000 0.850 39 Q CB -0.163 28.584 28.738 0.015 0.000 0.901 39 Q HN 0.800 nan 8.270 nan 0.000 0.429 40 Q N 0.063 119.868 119.800 0.009 0.000 2.163 40 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 40 Q C 2.156 178.158 176.000 0.003 0.000 0.954 40 Q CA 0.528 56.338 55.803 0.012 0.000 0.851 40 Q CB 0.077 28.829 28.738 0.023 0.000 0.928 40 Q HN 0.355 nan 8.270 nan 0.000 0.459 41 L N 0.816 122.036 121.223 -0.005 0.000 2.043 41 L HA -0.268 4.072 4.340 0.000 0.000 0.212 41 L C 1.937 178.804 176.870 -0.005 0.000 1.075 41 L CA 1.546 56.381 54.840 -0.009 0.000 0.752 41 L CB -0.222 41.826 42.059 -0.017 0.000 0.891 41 L HN 0.284 nan 8.230 nan 0.000 0.432 42 E N -1.141 119.057 120.200 -0.004 0.000 2.230 42 E HA -0.125 4.225 4.350 0.000 0.000 0.192 42 E C 2.165 178.766 176.600 0.001 0.000 0.987 42 E CA -0.033 56.366 56.400 -0.002 0.000 0.841 42 E CB 0.017 29.715 29.700 -0.002 0.000 0.783 42 E HN 0.250 nan 8.360 nan 0.000 0.481 43 R N 1.277 121.779 120.500 0.003 0.000 2.133 43 R HA -0.151 4.189 4.340 0.000 0.000 0.247 43 R C 0.312 176.615 176.300 0.004 0.000 1.151 43 R CA 1.232 57.335 56.100 0.005 0.000 0.971 43 R CB 0.092 30.397 30.300 0.008 0.000 0.866 43 R HN 0.222 nan 8.270 nan 0.000 0.447 44 E N 0.000 120.202 120.200 0.003 0.000 0.000 44 E HA 0.000 4.350 4.350 0.000 0.000 0.000 44 E CA 0.000 56.402 56.400 0.003 0.000 0.000 44 E CB 0.000 29.702 29.700 0.003 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000