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_H DATA FIRST_RESID 10 DATA SEQUENCE GSRVTEQDKA ILQLKQQRDK LRQYQKRIAQ QLERER 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 0.000 174.899 174.900 -0.001 0.000 0.946 10 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 11 S N 0.928 116.627 115.700 -0.001 0.000 2.429 11 S HA -0.285 4.185 4.470 0.000 0.000 0.251 11 S C 1.762 176.362 174.600 -0.001 0.000 1.104 11 S CA 2.382 60.581 58.200 -0.001 0.000 1.130 11 S CB -0.176 63.024 63.200 -0.001 0.000 1.000 11 S HN 0.643 nan 8.310 nan 0.000 0.449 12 R N -0.058 120.441 120.500 -0.001 0.000 2.507 12 R HA 0.359 4.700 4.340 0.000 0.000 0.298 12 R C -0.909 175.390 176.300 -0.002 0.000 0.999 12 R CA -0.163 55.936 56.100 -0.001 0.000 1.082 12 R CB 0.972 31.271 30.300 -0.001 0.000 1.246 12 R HN 0.245 nan 8.270 nan 0.000 0.553 13 V N 1.469 121.382 119.914 -0.002 0.000 2.435 13 V HA 0.221 4.341 4.120 0.000 0.000 0.290 13 V C 0.672 176.765 176.094 -0.002 0.000 1.030 13 V CA -0.728 61.571 62.300 -0.002 0.000 0.881 13 V CB 1.675 33.496 31.823 -0.002 0.000 0.983 13 V HN 0.263 nan 8.190 nan 0.000 0.445 14 T N 0.198 114.751 114.554 -0.002 0.000 2.912 14 T HA 0.324 4.674 4.350 0.000 0.000 0.280 14 T C 1.024 175.723 174.700 -0.002 0.000 0.989 14 T CA -0.164 61.935 62.100 -0.002 0.000 0.995 14 T CB 1.583 70.450 68.868 -0.002 0.000 1.077 14 T HN 0.746 nan 8.240 nan 0.000 0.531 15 E N -0.067 120.132 120.200 -0.001 0.000 2.085 15 E HA -0.284 4.066 4.350 0.000 0.000 0.194 15 E C 2.041 178.640 176.600 -0.002 0.000 0.994 15 E CA 1.365 57.764 56.400 -0.001 0.000 0.801 15 E CB -0.129 29.571 29.700 -0.001 0.000 0.743 15 E HN 0.790 nan 8.360 nan 0.000 0.453 16 Q N 0.154 119.953 119.800 -0.002 0.000 2.096 16 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 16 Q C 1.588 177.586 176.000 -0.003 0.000 0.982 16 Q CA 1.898 57.700 55.803 -0.002 0.000 0.850 16 Q CB -0.010 28.727 28.738 -0.002 0.000 0.901 16 Q HN 0.327 nan 8.270 nan 0.000 0.422 17 D N 0.457 120.855 120.400 -0.003 0.000 2.104 17 D HA -0.154 4.486 4.640 0.000 0.000 0.194 17 D C 1.783 178.081 176.300 -0.004 0.000 0.994 17 D CA 1.328 55.326 54.000 -0.003 0.000 0.830 17 D CB -0.031 40.767 40.800 -0.003 0.000 0.959 17 D HN 0.285 nan 8.370 nan 0.000 0.452 18 K N 0.586 120.985 120.400 -0.003 0.000 2.097 18 K HA -0.013 4.307 4.320 0.000 0.000 0.205 18 K C 2.157 178.755 176.600 -0.003 0.000 1.050 18 K CA 1.026 57.311 56.287 -0.003 0.000 0.938 18 K CB -0.037 32.462 32.500 -0.002 0.000 0.718 18 K HN 0.015 nan 8.250 nan 0.000 0.442 19 A N 1.792 124.610 122.820 -0.003 0.000 1.877 19 A HA -0.157 4.163 4.320 0.000 0.000 0.216 19 A C 2.092 179.674 177.584 -0.004 0.000 1.186 19 A CA 1.228 53.264 52.037 -0.003 0.000 0.620 19 A CB -0.499 18.500 19.000 -0.002 0.000 0.822 19 A HN 0.090 nan 8.150 nan 0.000 0.443 20 I N -0.102 120.466 120.570 -0.004 0.000 2.163 20 I HA -0.230 3.940 4.170 0.000 0.000 0.243 20 I C 2.512 178.625 176.117 -0.007 0.000 1.085 20 I CA 1.183 62.479 61.300 -0.006 0.000 1.347 20 I CB -1.204 36.793 38.000 -0.005 0.000 1.044 20 I HN 0.283 nan 8.210 nan 0.000 0.408 21 L N 0.542 121.761 121.223 -0.007 0.000 2.079 21 L HA -0.248 4.092 4.340 0.000 0.000 0.210 21 L C 2.617 179.481 176.870 -0.010 0.000 1.081 21 L CA 1.804 56.639 54.840 -0.009 0.000 0.752 21 L CB -0.573 41.481 42.059 -0.007 0.000 0.896 21 L HN 0.419 nan 8.230 nan 0.000 0.433 22 Q N -0.605 119.191 119.800 -0.007 0.000 2.050 22 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 22 Q C 2.316 178.311 176.000 -0.009 0.000 0.980 22 Q CA 1.393 57.192 55.803 -0.007 0.000 0.840 22 Q CB -0.074 28.662 28.738 -0.004 0.000 0.898 22 Q HN 0.501 nan 8.270 nan 0.000 0.424 23 L N 0.513 121.731 121.223 -0.008 0.000 2.046 23 L HA -0.223 4.117 4.340 0.000 0.000 0.208 23 L C 2.335 179.196 176.870 -0.015 0.000 1.077 23 L CA 1.293 56.127 54.840 -0.010 0.000 0.747 23 L CB -0.290 41.765 42.059 -0.007 0.000 0.896 23 L HN 0.119 nan 8.230 nan 0.000 0.432 24 K N -0.684 119.706 120.400 -0.016 0.000 2.097 24 K HA -0.168 4.152 4.320 0.000 0.000 0.205 24 K C 2.228 178.810 176.600 -0.029 0.000 1.050 24 K CA 0.946 57.221 56.287 -0.021 0.000 0.938 24 K CB -0.046 32.444 32.500 -0.018 0.000 0.718 24 K HN 0.314 nan 8.250 nan 0.000 0.442 25 Q N 0.405 120.189 119.800 -0.027 0.000 2.119 25 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 25 Q C 2.161 178.133 176.000 -0.046 0.000 0.972 25 Q CA 1.150 56.933 55.803 -0.034 0.000 0.847 25 Q CB 0.042 28.766 28.738 -0.023 0.000 0.903 25 Q HN 0.283 nan 8.270 nan 0.000 0.433 26 Q N 0.797 120.577 119.800 -0.034 0.000 2.020 26 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 26 Q C 2.043 178.011 176.000 -0.055 0.000 0.982 26 Q CA 1.309 57.091 55.803 -0.035 0.000 0.838 26 Q CB -0.407 28.322 28.738 -0.015 0.000 0.899 26 Q HN 0.294 nan 8.270 nan 0.000 0.423 27 R N 0.476 120.949 120.500 -0.044 0.000 2.134 27 R HA -0.206 4.134 4.340 0.000 0.000 0.248 27 R C 1.451 177.703 176.300 -0.080 0.000 1.143 27 R CA 2.082 58.152 56.100 -0.049 0.000 0.957 27 R CB -0.154 30.125 30.300 -0.035 0.000 0.867 27 R HN 0.218 nan 8.270 nan 0.000 0.441 28 D N 0.007 120.355 120.400 -0.086 0.000 2.144 28 D HA -0.168 4.472 4.640 0.000 0.000 0.199 28 D C 1.746 177.928 176.300 -0.197 0.000 0.984 28 D CA 1.122 55.056 54.000 -0.110 0.000 0.834 28 D CB -0.192 40.557 40.800 -0.085 0.000 0.955 28 D HN 0.334 nan 8.370 nan 0.000 0.465 29 K N 0.581 120.838 120.400 -0.238 0.000 2.057 29 K HA -0.094 4.226 4.320 0.000 0.000 0.207 29 K C 2.165 178.305 176.600 -0.766 0.000 1.049 29 K CA 0.703 56.713 56.287 -0.462 0.000 0.931 29 K CB -0.094 32.245 32.500 -0.267 0.000 0.714 29 K HN 0.131 nan 8.250 nan 0.000 0.440 30 L N 0.566 121.574 121.223 -0.358 0.000 2.109 30 L HA -0.109 4.231 4.340 0.000 0.000 0.207 30 L C 2.671 179.452 176.870 -0.149 0.000 1.086 30 L CA 0.690 55.414 54.840 -0.195 0.000 0.760 30 L CB -0.377 41.652 42.059 -0.050 0.000 0.910 30 L HN 0.111 nan 8.230 nan 0.000 0.437 31 R N 0.306 120.721 120.500 -0.143 0.000 2.091 31 R HA -0.179 4.161 4.340 0.000 0.000 0.238 31 R C 2.167 178.412 176.300 -0.092 0.000 1.136 31 R CA 1.400 57.447 56.100 -0.088 0.000 0.959 31 R CB -0.668 29.587 30.300 -0.074 0.000 0.856 31 R HN 0.528 nan 8.270 nan 0.000 0.437 32 Q N -0.461 119.229 119.800 -0.183 0.000 2.050 32 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 32 Q C 1.964 177.972 176.000 0.012 0.000 0.980 32 Q CA 1.655 57.379 55.803 -0.133 0.000 0.840 32 Q CB -0.262 28.338 28.738 -0.230 0.000 0.898 32 Q HN 0.356 nan 8.270 nan 0.000 0.424 33 Y N 0.962 121.262 120.300 -0.000 0.000 2.181 33 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 33 Y C 2.354 178.254 175.900 -0.000 0.000 1.146 33 Y CA 0.760 58.860 58.100 -0.000 0.000 1.164 33 Y CB -0.783 37.677 38.460 -0.000 0.000 0.982 33 Y HN 0.125 nan 8.280 nan 0.000 0.515 34 Q N 0.863 120.736 119.800 0.122 0.000 2.045 34 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 34 Q C 2.122 178.153 176.000 0.052 0.000 0.991 34 Q CA 1.720 57.564 55.803 0.068 0.000 0.851 34 Q CB -0.401 28.356 28.738 0.032 0.000 0.911 34 Q HN 0.525 nan 8.270 nan 0.000 0.418 35 K N 0.019 120.442 120.400 0.039 0.000 2.074 35 K HA -0.143 4.177 4.320 0.000 0.000 0.209 35 K C 2.200 178.826 176.600 0.042 0.000 1.048 35 K CA 0.869 57.175 56.287 0.031 0.000 0.926 35 K CB -0.100 32.411 32.500 0.018 0.000 0.713 35 K HN 0.014 nan 8.250 nan 0.000 0.444 36 R N 0.983 121.524 120.500 0.067 0.000 2.081 36 R HA -0.070 4.270 4.340 0.000 0.000 0.235 36 R C 2.220 178.546 176.300 0.044 0.000 1.131 36 R CA 1.332 57.469 56.100 0.062 0.000 0.960 36 R CB -0.520 29.834 30.300 0.091 0.000 0.856 36 R HN 0.290 nan 8.270 nan 0.000 0.436 37 I N 0.295 120.894 120.570 0.049 0.000 2.179 37 I HA -0.264 3.906 4.170 0.000 0.000 0.242 37 I C 2.497 178.628 176.117 0.024 0.000 1.088 37 I CA 1.296 62.616 61.300 0.033 0.000 1.357 37 I CB -0.484 37.538 38.000 0.038 0.000 1.051 37 I HN 0.118 nan 8.210 nan 0.000 0.409 38 A N 0.987 123.822 122.820 0.025 0.000 1.940 38 A HA -0.283 4.037 4.320 0.000 0.000 0.219 38 A C 2.310 179.903 177.584 0.015 0.000 1.176 38 A CA 2.109 54.157 52.037 0.018 0.000 0.631 38 A CB -0.779 18.231 19.000 0.016 0.000 0.814 38 A HN 0.685 nan 8.150 nan 0.000 0.446 39 Q N -1.206 118.604 119.800 0.017 0.000 2.245 39 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 39 Q C 1.980 177.987 176.000 0.012 0.000 0.955 39 Q CA 1.334 57.145 55.803 0.014 0.000 0.870 39 Q CB -0.280 28.467 28.738 0.015 0.000 0.945 39 Q HN 0.744 nan 8.270 nan 0.000 0.461 40 Q N 0.671 120.478 119.800 0.013 0.000 2.083 40 Q HA -0.028 4.312 4.340 0.000 0.000 0.198 40 Q C 2.161 178.166 176.000 0.007 0.000 0.969 40 Q CA 1.107 56.916 55.803 0.009 0.000 0.838 40 Q CB 0.052 28.796 28.738 0.009 0.000 0.900 40 Q HN 0.440 nan 8.270 nan 0.000 0.436 41 L N 0.690 121.918 121.223 0.009 0.000 2.042 41 L HA -0.232 4.108 4.340 0.000 0.000 0.210 41 L C 2.649 179.523 176.870 0.006 0.000 1.076 41 L CA 1.255 56.099 54.840 0.007 0.000 0.749 41 L CB -0.453 41.611 42.059 0.009 0.000 0.893 41 L HN 0.340 nan 8.230 nan 0.000 0.432 42 E N 0.646 120.850 120.200 0.007 0.000 2.077 42 E HA -0.229 4.121 4.350 0.000 0.000 0.193 42 E C 2.287 178.890 176.600 0.005 0.000 0.989 42 E CA 1.369 57.772 56.400 0.006 0.000 0.800 42 E CB 0.050 29.753 29.700 0.006 0.000 0.746 42 E HN 0.429 nan 8.360 nan 0.000 0.452 43 R N 0.120 120.623 120.500 0.005 0.000 2.092 43 R HA -0.077 4.263 4.340 0.000 0.000 0.231 43 R C 2.335 178.637 176.300 0.003 0.000 1.119 43 R CA 1.111 57.214 56.100 0.004 0.000 0.970 43 R CB -0.056 30.246 30.300 0.004 0.000 0.864 43 R HN 0.136 nan 8.270 nan 0.000 0.440 44 E N 0.646 120.848 120.200 0.003 0.000 2.107 44 E HA -0.056 4.294 4.350 0.000 0.000 0.191 44 E C 0.774 177.375 176.600 0.002 0.000 0.982 44 E CA 0.770 57.171 56.400 0.002 0.000 0.809 44 E CB 0.098 29.799 29.700 0.002 0.000 0.756 44 E HN 0.251 nan 8.360 nan 0.000 0.459 45 R N 0.000 120.502 120.500 0.003 0.000 2.786 45 R HA 0.000 4.340 4.340 0.000 0.000 0.208 45 R CA 0.000 56.102 56.100 0.003 0.000 0.921 45 R CB 0.000 30.302 30.300 0.003 0.000 0.687 45 R HN 0.000 nan 8.270 nan 0.000 0.535