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 2q1k_1_A DATA FIRST_RESID 14 DATA SEQUENCE PVFARELHAQ LVQALGDVKR RLLRGGTQQQ YQQWQQEADA IEAGXNIIEK DATA SEQUENCE IK 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.355 177.300 0.091 0.000 1.155 14 P CA 0.000 63.144 63.100 0.074 0.000 0.800 14 P CB 0.000 31.758 31.700 0.096 0.000 0.726 15 V N -0.675 119.306 119.914 0.112 0.000 3.647 15 V HA 0.104 4.225 4.120 0.001 0.000 0.279 15 V C 1.375 177.534 176.094 0.109 0.000 1.314 15 V CA 0.431 62.782 62.300 0.085 0.000 1.125 15 V CB -0.681 31.179 31.823 0.061 0.000 0.907 15 V HN 0.492 nan 8.190 nan 0.000 0.434 16 F N 1.771 121.729 119.950 0.013 0.000 2.074 16 F HA 0.018 4.545 4.527 0.000 0.000 0.290 16 F C 2.414 178.231 175.800 0.029 0.000 1.118 16 F CA 1.698 59.709 58.000 0.018 0.000 1.199 16 F CB -0.340 38.669 39.000 0.015 0.000 1.012 16 F HN 0.125 nan 8.300 nan 0.000 0.472 17 A N 0.330 123.333 122.820 0.305 0.000 1.917 17 A HA -0.275 4.045 4.320 0.001 0.000 0.219 17 A C 2.269 179.923 177.584 0.117 0.000 1.182 17 A CA 2.019 54.175 52.037 0.198 0.000 0.633 17 A CB -0.964 18.124 19.000 0.147 0.000 0.819 17 A HN 0.467 nan 8.150 nan 0.000 0.448 18 R N -0.815 119.730 120.500 0.075 0.000 2.105 18 R HA -0.191 4.149 4.340 0.001 0.000 0.239 18 R C 2.020 178.347 176.300 0.044 0.000 1.135 18 R CA 1.819 57.944 56.100 0.042 0.000 0.967 18 R CB -0.145 30.166 30.300 0.018 0.000 0.861 18 R HN 0.468 nan 8.270 nan 0.000 0.442 19 E N 0.200 120.387 120.200 -0.022 0.000 2.122 19 E HA -0.103 4.247 4.350 0.001 0.000 0.190 19 E C 1.668 178.213 176.600 -0.092 0.000 0.977 19 E CA 0.579 56.927 56.400 -0.087 0.000 0.820 19 E CB -0.125 29.456 29.700 -0.198 0.000 0.770 19 E HN 0.299 nan 8.360 nan 0.000 0.462 20 L N 0.331 121.499 121.223 -0.092 0.000 2.109 20 L HA -0.083 4.258 4.340 0.001 0.000 0.207 20 L C 2.297 179.178 176.870 0.019 0.000 1.086 20 L CA 1.810 56.620 54.840 -0.049 0.000 0.760 20 L CB -0.600 41.465 42.059 0.010 0.000 0.910 20 L HN 0.295 nan 8.230 nan 0.000 0.437 21 H N -0.053 119.007 119.070 -0.016 0.000 2.321 21 H HA -0.140 4.416 4.556 0.000 0.000 0.300 21 H C 1.951 177.274 175.328 -0.009 0.000 1.087 21 H CA 1.670 57.717 56.048 -0.001 0.000 1.319 21 H CB 0.182 29.948 29.762 0.007 0.000 1.379 21 H HN 0.481 nan 8.280 nan 0.000 0.501 22 A N 1.119 123.986 122.820 0.079 0.000 1.978 22 A HA -0.180 4.140 4.320 0.001 0.000 0.220 22 A C 2.423 179.982 177.584 -0.041 0.000 1.170 22 A CA 1.376 53.427 52.037 0.023 0.000 0.636 22 A CB -0.362 18.657 19.000 0.031 0.000 0.810 22 A HN 0.439 nan 8.150 nan 0.000 0.448 23 Q N -0.219 119.551 119.800 -0.049 0.000 2.020 23 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 23 Q C 2.240 178.201 176.000 -0.065 0.000 0.982 23 Q CA 1.542 57.313 55.803 -0.052 0.000 0.838 23 Q CB -0.492 28.215 28.738 -0.052 0.000 0.899 23 Q HN 0.747 nan 8.270 nan 0.000 0.423 24 L N -0.197 120.968 121.223 -0.097 0.000 2.046 24 L HA -0.166 4.174 4.340 0.001 0.000 0.208 24 L C 2.511 179.306 176.870 -0.125 0.000 1.077 24 L CA 0.740 55.514 54.840 -0.108 0.000 0.747 24 L CB -0.715 41.258 42.059 -0.143 0.000 0.896 24 L HN 0.015 nan 8.230 nan 0.000 0.432 25 V N -0.442 119.359 119.914 -0.190 0.000 2.380 25 V HA -0.295 3.825 4.120 0.001 0.000 0.251 25 V C 2.648 178.704 176.094 -0.063 0.000 1.063 25 V CA 1.577 63.795 62.300 -0.136 0.000 1.055 25 V CB -0.486 31.264 31.823 -0.122 0.000 0.657 25 V HN 0.493 nan 8.190 nan 0.000 0.455 26 Q N -0.411 119.359 119.800 -0.050 0.000 2.119 26 Q HA -0.082 4.259 4.340 0.001 0.000 0.201 26 Q C 2.438 178.427 176.000 -0.019 0.000 0.972 26 Q CA 1.781 57.567 55.803 -0.028 0.000 0.847 26 Q CB -0.710 28.014 28.738 -0.024 0.000 0.903 26 Q HN 0.661 nan 8.270 nan 0.000 0.433 27 A N 0.733 123.541 122.820 -0.020 0.000 1.933 27 A HA -0.133 4.187 4.320 0.001 0.000 0.218 27 A C 2.211 179.805 177.584 0.016 0.000 1.175 27 A CA 0.960 52.999 52.037 0.004 0.000 0.628 27 A CB -0.702 18.300 19.000 0.004 0.000 0.814 27 A HN 0.328 nan 8.150 nan 0.000 0.444 28 L N -0.778 120.444 121.223 -0.002 0.000 2.083 28 L HA -0.135 4.206 4.340 0.001 0.000 0.209 28 L C 2.752 179.624 176.870 0.005 0.000 1.083 28 L CA 1.092 55.938 54.840 0.010 0.000 0.752 28 L CB -0.646 41.409 42.059 -0.007 0.000 0.899 28 L HN 0.509 nan 8.230 nan 0.000 0.433 29 G N -0.466 108.329 108.800 -0.009 0.000 2.440 29 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 29 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 29 G C 1.108 175.991 174.900 -0.027 0.000 1.154 29 G CA 0.995 46.085 45.100 -0.017 0.000 0.767 29 G HN 0.356 nan 8.290 nan 0.000 0.552 30 D N 0.294 120.682 120.400 -0.019 0.000 2.117 30 D HA -0.087 4.554 4.640 0.001 0.000 0.197 30 D C 2.788 179.041 176.300 -0.077 0.000 0.987 30 D CA 0.845 54.822 54.000 -0.038 0.000 0.829 30 D CB -0.537 40.262 40.800 -0.001 0.000 0.961 30 D HN 0.231 nan 8.370 nan 0.000 0.460 31 V N 1.393 121.300 119.914 -0.011 0.000 2.237 31 V HA -0.249 3.871 4.120 0.001 0.000 0.245 31 V C 2.442 178.485 176.094 -0.086 0.000 1.046 31 V CA 1.607 63.903 62.300 -0.008 0.000 1.007 31 V CB -0.435 31.476 31.823 0.147 0.000 0.638 31 V HN 0.141 nan 8.190 nan 0.000 0.445 32 K N -0.377 120.004 120.400 -0.032 0.000 2.089 32 K HA -0.251 4.069 4.320 0.001 0.000 0.210 32 K C 2.408 178.963 176.600 -0.076 0.000 1.048 32 K CA 1.873 58.141 56.287 -0.033 0.000 0.926 32 K CB -0.273 32.219 32.500 -0.013 0.000 0.714 32 K HN 0.362 nan 8.250 nan 0.000 0.448 33 R N 0.230 120.671 120.500 -0.098 0.000 2.073 33 R HA -0.134 4.207 4.340 0.001 0.000 0.234 33 R C 2.356 178.543 176.300 -0.187 0.000 1.134 33 R CA 1.401 57.432 56.100 -0.115 0.000 0.952 33 R CB -0.198 30.041 30.300 -0.102 0.000 0.850 33 R HN 0.011 nan 8.270 nan 0.000 0.433 34 R N 1.358 121.674 120.500 -0.307 0.000 2.103 34 R HA -0.109 4.232 4.340 0.001 0.000 0.242 34 R C 1.814 177.856 176.300 -0.430 0.000 1.142 34 R CA 1.557 57.353 56.100 -0.506 0.000 0.960 34 R CB -0.771 28.914 30.300 -1.025 0.000 0.858 34 R HN 0.242 nan 8.270 nan 0.000 0.439 35 L N 0.177 121.226 121.223 -0.290 0.000 2.456 35 L HA -0.077 4.263 4.340 0.001 0.000 0.224 35 L C 1.865 178.719 176.870 -0.028 0.000 1.148 35 L CA 0.566 55.332 54.840 -0.124 0.000 0.825 35 L CB -0.267 41.813 42.059 0.034 0.000 0.937 35 L HN 0.251 nan 8.230 nan 0.000 0.450 36 L N -0.876 120.305 121.223 -0.072 0.000 2.418 36 L HA -0.060 4.281 4.340 0.001 0.000 0.218 36 L C 2.224 179.071 176.870 -0.039 0.000 1.125 36 L CA 0.589 55.412 54.840 -0.030 0.000 0.835 36 L CB -0.149 41.886 42.059 -0.041 0.000 0.953 36 L HN 0.186 nan 8.230 nan 0.000 0.454 37 R N -0.017 120.424 120.500 -0.099 0.000 2.310 37 R HA 0.177 4.517 4.340 0.001 0.000 0.202 37 R C 0.959 177.201 176.300 -0.096 0.000 0.933 37 R CA 0.408 56.449 56.100 -0.098 0.000 1.054 37 R CB 0.105 30.322 30.300 -0.138 0.000 0.985 37 R HN 0.325 nan 8.270 nan 0.000 0.489 38 G N -0.197 108.542 108.800 -0.101 0.000 2.806 38 G HA2 -0.011 3.949 3.960 0.001 0.000 0.236 38 G HA3 -0.011 3.949 3.960 0.001 0.000 0.236 38 G C 0.088 174.805 174.900 -0.304 0.000 1.387 38 G CA -0.523 44.518 45.100 -0.098 0.000 0.884 38 G HN 0.613 nan 8.290 nan 0.000 0.560 39 G N -2.493 106.162 108.800 -0.242 0.000 2.344 39 G HA2 0.775 4.736 3.960 0.001 0.000 0.282 39 G HA3 0.775 4.736 3.960 0.001 0.000 0.282 39 G C 0.113 175.037 174.900 0.040 0.000 1.281 39 G CA 0.723 45.722 45.100 -0.168 0.000 0.877 39 G HN 2.525 nan 8.290 nan 0.000 0.494 40 T N -1.546 113.041 114.554 0.055 0.000 2.754 40 T HA 0.362 4.712 4.350 0.001 0.000 0.286 40 T C 1.097 175.972 174.700 0.292 0.000 0.997 40 T CA 0.341 62.531 62.100 0.149 0.000 0.982 40 T CB 1.185 70.105 68.868 0.086 0.000 1.027 40 T HN 0.379 nan 8.240 nan 0.000 0.529 41 Q N -0.292 119.654 119.800 0.243 0.000 2.291 41 Q HA -0.103 4.237 4.340 0.001 0.000 0.205 41 Q C 2.212 178.334 176.000 0.204 0.000 0.970 41 Q CA 1.348 57.300 55.803 0.247 0.000 0.876 41 Q CB -0.452 28.356 28.738 0.116 0.000 0.935 41 Q HN 0.873 nan 8.270 nan 0.000 0.455 42 Q N 1.073 120.956 119.800 0.137 0.000 1.993 42 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 42 Q C 1.888 177.945 176.000 0.096 0.000 0.984 42 Q CA 1.984 57.840 55.803 0.088 0.000 0.837 42 Q CB -0.139 28.631 28.738 0.055 0.000 0.902 42 Q HN 0.410 nan 8.270 nan 0.000 0.423 43 Q N -1.195 118.661 119.800 0.094 0.000 2.096 43 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 43 Q C 2.012 178.137 176.000 0.208 0.000 0.982 43 Q CA 1.629 57.501 55.803 0.116 0.000 0.850 43 Q CB -0.357 28.413 28.738 0.055 0.000 0.901 43 Q HN 0.456 nan 8.270 nan 0.000 0.422 44 Y N 1.303 121.715 120.300 0.187 0.000 2.145 44 Y HA -0.274 4.276 4.550 0.001 0.000 0.286 44 Y C 2.666 178.657 175.900 0.151 0.000 1.145 44 Y CA 1.772 59.977 58.100 0.175 0.000 1.148 44 Y CB -0.375 38.142 38.460 0.096 0.000 0.981 44 Y HN 0.194 nan 8.280 nan 0.000 0.507 45 Q N 0.217 120.170 119.800 0.255 0.000 2.050 45 Q HA -0.277 4.063 4.340 0.001 0.000 0.202 45 Q C 2.117 178.158 176.000 0.069 0.000 0.980 45 Q CA 1.820 57.704 55.803 0.136 0.000 0.840 45 Q CB -0.174 28.616 28.738 0.086 0.000 0.898 45 Q HN 0.580 nan 8.270 nan 0.000 0.424 46 Q N -0.696 119.109 119.800 0.008 0.000 2.096 46 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 46 Q C 1.626 177.476 176.000 -0.249 0.000 0.982 46 Q CA 1.955 57.661 55.803 -0.161 0.000 0.850 46 Q CB -0.176 28.398 28.738 -0.273 0.000 0.901 46 Q HN 0.532 nan 8.270 nan 0.000 0.422 47 W N 0.270 121.576 121.300 0.010 0.000 2.518 47 W HA -0.077 4.583 4.660 0.000 0.000 0.273 47 W C 2.212 178.748 176.519 0.027 0.000 1.247 47 W CA 0.448 57.797 57.345 0.006 0.000 1.288 47 W CB 0.145 29.597 29.460 -0.013 0.000 1.107 47 W HN 0.198 nan 8.180 nan 0.000 0.586 48 Q N -0.037 119.901 119.800 0.230 0.000 2.172 48 Q HA -0.206 4.134 4.340 0.001 0.000 0.200 48 Q C 2.199 178.249 176.000 0.084 0.000 0.964 48 Q CA 1.278 57.176 55.803 0.158 0.000 0.855 48 Q CB -0.179 28.643 28.738 0.139 0.000 0.918 48 Q HN 0.346 nan 8.270 nan 0.000 0.444 49 Q N -0.050 119.772 119.800 0.036 0.000 2.119 49 Q HA -0.187 4.153 4.340 0.001 0.000 0.201 49 Q C 1.764 177.753 176.000 -0.018 0.000 0.972 49 Q CA 0.872 56.671 55.803 -0.007 0.000 0.847 49 Q CB 0.223 28.933 28.738 -0.047 0.000 0.903 49 Q HN 0.237 nan 8.270 nan 0.000 0.433 50 E N -0.035 120.146 120.200 -0.033 0.000 2.072 50 E HA -0.145 4.205 4.350 0.001 0.000 0.191 50 E C 1.774 178.401 176.600 0.046 0.000 0.985 50 E CA 1.074 57.460 56.400 -0.024 0.000 0.801 50 E CB -0.077 29.592 29.700 -0.051 0.000 0.750 50 E HN 0.417 nan 8.360 nan 0.000 0.452 51 A N 1.481 124.356 122.820 0.092 0.000 1.933 51 A HA -0.193 4.127 4.320 0.001 0.000 0.218 51 A C 1.856 179.469 177.584 0.049 0.000 1.175 51 A CA 1.747 53.835 52.037 0.085 0.000 0.628 51 A CB -0.357 18.707 19.000 0.106 0.000 0.814 51 A HN 0.141 nan 8.150 nan 0.000 0.444 52 D N 0.160 120.583 120.400 0.039 0.000 2.097 52 D HA -0.066 4.574 4.640 0.001 0.000 0.195 52 D C 2.310 178.621 176.300 0.017 0.000 0.989 52 D CA 1.502 55.518 54.000 0.026 0.000 0.827 52 D CB -0.485 40.328 40.800 0.021 0.000 0.966 52 D HN 0.411 nan 8.370 nan 0.000 0.456 53 A N 1.096 123.922 122.820 0.010 0.000 1.883 53 A HA -0.186 4.134 4.320 0.001 0.000 0.217 53 A C 2.410 179.999 177.584 0.008 0.000 1.186 53 A CA 1.185 53.225 52.037 0.004 0.000 0.624 53 A CB -0.850 18.145 19.000 -0.007 0.000 0.822 53 A HN 0.206 nan 8.150 nan 0.000 0.444 54 I N -0.484 120.093 120.570 0.012 0.000 2.226 54 I HA -0.261 3.909 4.170 0.001 0.000 0.245 54 I C 2.472 178.589 176.117 -0.000 0.000 1.100 54 I CA 1.651 62.954 61.300 0.005 0.000 1.374 54 I CB -0.475 37.530 38.000 0.009 0.000 1.057 54 I HN 0.440 nan 8.210 nan 0.000 0.413 55 E N 0.989 121.194 120.200 0.010 0.000 2.110 55 E HA -0.195 4.156 4.350 0.001 0.000 0.193 55 E C 2.355 178.967 176.600 0.020 0.000 0.988 55 E CA 1.192 57.601 56.400 0.014 0.000 0.804 55 E CB -0.199 29.515 29.700 0.022 0.000 0.745 55 E HN 0.522 nan 8.360 nan 0.000 0.458 56 A N 1.892 124.723 122.820 0.018 0.000 1.902 56 A HA -0.034 4.286 4.320 0.001 0.000 0.217 56 A C 1.695 179.294 177.584 0.024 0.000 1.181 56 A CA 1.267 53.317 52.037 0.021 0.000 0.623 56 A CB -1.083 17.927 19.000 0.015 0.000 0.818 56 A HN 0.282 nan 8.150 nan 0.000 0.443 60 I N 2.501 123.101 120.570 0.050 0.000 2.163 60 I HA -0.178 3.992 4.170 0.001 0.000 0.243 60 I C 2.426 178.578 176.117 0.057 0.000 1.085 60 I CA 1.335 62.662 61.300 0.045 0.000 1.347 60 I CB -0.129 37.895 38.000 0.040 0.000 1.044 60 I HN 0.171 nan 8.210 nan 0.000 0.408 61 I N 0.634 121.251 120.570 0.079 0.000 2.454 61 I HA -0.292 3.878 4.170 0.001 0.000 0.254 61 I C 2.347 178.518 176.117 0.089 0.000 1.156 61 I CA 1.545 62.904 61.300 0.099 0.000 1.433 61 I CB 0.050 38.133 38.000 0.139 0.000 1.082 61 I HN 0.228 nan 8.210 nan 0.000 0.432 62 E N 1.025 121.275 120.200 0.085 0.000 2.170 62 E HA -0.125 4.225 4.350 0.001 0.000 0.191 62 E C 1.812 178.430 176.600 0.029 0.000 0.981 62 E CA 1.038 57.465 56.400 0.046 0.000 0.830 62 E CB 0.081 29.811 29.700 0.050 0.000 0.775 62 E HN 0.312 nan 8.360 nan 0.000 0.470 63 K N -0.294 120.127 120.400 0.034 0.000 2.444 63 K HA 0.164 4.485 4.320 0.001 0.000 0.193 63 K C 1.379 177.992 176.600 0.021 0.000 1.024 63 K CA 0.111 56.412 56.287 0.024 0.000 1.077 63 K CB 0.341 32.855 32.500 0.023 0.000 0.833 63 K HN 0.216 nan 8.250 nan 0.000 0.517 64 I N 0.452 121.039 120.570 0.028 0.000 2.556 64 I HA -0.089 4.081 4.170 0.001 0.000 0.251 64 I C 1.390 177.519 176.117 0.019 0.000 1.105 64 I CA 0.208 61.522 61.300 0.023 0.000 1.436 64 I CB 0.099 38.119 38.000 0.033 0.000 1.139 64 I HN 0.075 nan 8.210 nan 0.000 0.438 65 K N 0.000 120.415 120.400 0.024 0.000 2.780 65 K HA 0.000 4.320 4.320 0.001 0.000 0.191 65 K CA 0.000 56.298 56.287 0.018 0.000 0.838 65 K CB 0.000 32.508 32.500 0.014 0.000 1.064 65 K HN 0.000 nan 8.250 nan 0.000 0.543