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_B 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 0.092 0.000 1.155 14 P CA 0.000 63.145 63.100 0.075 0.000 0.800 14 P CB 0.000 31.760 31.700 0.099 0.000 0.726 15 V N -0.676 119.306 119.914 0.113 0.000 3.647 15 V HA 0.111 4.230 4.120 -0.001 0.000 0.279 15 V C 1.347 177.504 176.094 0.105 0.000 1.314 15 V CA 0.408 62.759 62.300 0.084 0.000 1.125 15 V CB -0.683 31.176 31.823 0.060 0.000 0.907 15 V HN 0.489 nan 8.190 nan 0.000 0.434 16 F N 1.812 121.771 119.950 0.014 0.000 2.074 16 F HA 0.031 4.558 4.527 -0.000 0.000 0.290 16 F C 2.417 178.235 175.800 0.029 0.000 1.118 16 F CA 1.691 59.702 58.000 0.019 0.000 1.199 16 F CB -0.353 38.656 39.000 0.015 0.000 1.012 16 F HN 0.124 nan 8.300 nan 0.000 0.472 17 A N 0.282 123.281 122.820 0.299 0.000 1.948 17 A HA -0.272 4.048 4.320 -0.001 0.000 0.220 17 A C 2.267 179.919 177.584 0.114 0.000 1.177 17 A CA 1.999 54.152 52.037 0.193 0.000 0.636 17 A CB -0.947 18.141 19.000 0.147 0.000 0.815 17 A HN 0.470 nan 8.150 nan 0.000 0.449 18 R N -0.841 119.703 120.500 0.073 0.000 2.120 18 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 18 R C 1.994 178.320 176.300 0.043 0.000 1.123 18 R CA 1.729 57.856 56.100 0.044 0.000 0.975 18 R CB -0.135 30.177 30.300 0.019 0.000 0.866 18 R HN 0.448 nan 8.270 nan 0.000 0.446 19 E N 0.227 120.411 120.200 -0.028 0.000 2.158 19 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 19 E C 1.640 178.182 176.600 -0.097 0.000 0.982 19 E CA 0.555 56.899 56.400 -0.094 0.000 0.823 19 E CB -0.098 29.476 29.700 -0.210 0.000 0.766 19 E HN 0.289 nan 8.360 nan 0.000 0.468 20 L N 0.254 121.422 121.223 -0.092 0.000 2.109 20 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 20 L C 2.283 179.160 176.870 0.013 0.000 1.086 20 L CA 1.767 56.577 54.840 -0.049 0.000 0.760 20 L CB -0.585 41.480 42.059 0.010 0.000 0.910 20 L HN 0.290 nan 8.230 nan 0.000 0.437 21 H N -0.098 118.961 119.070 -0.017 0.000 2.321 21 H HA -0.134 4.422 4.556 -0.001 0.000 0.300 21 H C 1.925 177.247 175.328 -0.010 0.000 1.087 21 H CA 1.644 57.691 56.048 -0.003 0.000 1.319 21 H CB 0.227 29.993 29.762 0.005 0.000 1.379 21 H HN 0.477 nan 8.280 nan 0.000 0.501 22 A N 1.041 123.897 122.820 0.061 0.000 1.972 22 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 22 A C 2.419 179.975 177.584 -0.046 0.000 1.169 22 A CA 1.236 53.281 52.037 0.014 0.000 0.635 22 A CB -0.318 18.699 19.000 0.028 0.000 0.810 22 A HN 0.427 nan 8.150 nan 0.000 0.446 23 Q N -0.178 119.590 119.800 -0.054 0.000 2.020 23 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 23 Q C 2.224 178.184 176.000 -0.067 0.000 0.982 23 Q CA 1.518 57.288 55.803 -0.055 0.000 0.838 23 Q CB -0.481 28.225 28.738 -0.053 0.000 0.899 23 Q HN 0.745 nan 8.270 nan 0.000 0.423 24 L N -0.200 120.963 121.223 -0.099 0.000 2.046 24 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 24 L C 2.500 179.295 176.870 -0.124 0.000 1.077 24 L CA 0.699 55.474 54.840 -0.108 0.000 0.747 24 L CB -0.700 41.276 42.059 -0.139 0.000 0.896 24 L HN 0.007 nan 8.230 nan 0.000 0.432 25 V N -0.444 119.358 119.914 -0.187 0.000 2.392 25 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 25 V C 2.637 178.693 176.094 -0.064 0.000 1.059 25 V CA 1.550 63.768 62.300 -0.137 0.000 1.051 25 V CB -0.467 31.279 31.823 -0.128 0.000 0.658 25 V HN 0.491 nan 8.190 nan 0.000 0.455 26 Q N -0.431 119.337 119.800 -0.052 0.000 2.119 26 Q HA -0.053 4.287 4.340 -0.001 0.000 0.201 26 Q C 2.436 178.422 176.000 -0.022 0.000 0.972 26 Q CA 1.728 57.512 55.803 -0.031 0.000 0.847 26 Q CB -0.691 28.031 28.738 -0.026 0.000 0.903 26 Q HN 0.655 nan 8.270 nan 0.000 0.433 27 A N 0.740 123.546 122.820 -0.023 0.000 1.933 27 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 27 A C 2.206 179.796 177.584 0.011 0.000 1.175 27 A CA 0.962 53.000 52.037 0.000 0.000 0.628 27 A CB -0.708 18.294 19.000 0.002 0.000 0.814 27 A HN 0.328 nan 8.150 nan 0.000 0.444 28 L N -0.782 120.438 121.223 -0.005 0.000 2.083 28 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 28 L C 2.726 179.596 176.870 -0.001 0.000 1.083 28 L CA 1.064 55.908 54.840 0.006 0.000 0.752 28 L CB -0.589 41.465 42.059 -0.009 0.000 0.899 28 L HN 0.511 nan 8.230 nan 0.000 0.433 29 G N -0.588 108.204 108.800 -0.013 0.000 2.422 29 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 29 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 29 G C 1.103 175.983 174.900 -0.034 0.000 1.146 29 G CA 0.878 45.965 45.100 -0.021 0.000 0.769 29 G HN 0.348 nan 8.290 nan 0.000 0.547 30 D N 0.335 120.719 120.400 -0.028 0.000 2.117 30 D HA -0.083 4.557 4.640 -0.001 0.000 0.198 30 D C 2.771 179.014 176.300 -0.096 0.000 0.982 30 D CA 0.741 54.711 54.000 -0.050 0.000 0.828 30 D CB -0.468 40.322 40.800 -0.016 0.000 0.967 30 D HN 0.227 nan 8.370 nan 0.000 0.464 31 V N 1.340 121.234 119.914 -0.033 0.000 2.237 31 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 31 V C 2.434 178.469 176.094 -0.097 0.000 1.046 31 V CA 1.561 63.838 62.300 -0.038 0.000 1.007 31 V CB -0.414 31.485 31.823 0.128 0.000 0.638 31 V HN 0.133 nan 8.190 nan 0.000 0.445 32 K N -0.370 120.007 120.400 -0.038 0.000 2.089 32 K HA -0.251 4.069 4.320 -0.001 0.000 0.210 32 K C 2.401 178.956 176.600 -0.075 0.000 1.048 32 K CA 1.851 58.117 56.287 -0.035 0.000 0.926 32 K CB -0.266 32.225 32.500 -0.015 0.000 0.714 32 K HN 0.367 nan 8.250 nan 0.000 0.448 33 R N 0.211 120.651 120.500 -0.099 0.000 2.073 33 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 33 R C 2.349 178.538 176.300 -0.184 0.000 1.134 33 R CA 1.383 57.414 56.100 -0.115 0.000 0.952 33 R CB -0.213 30.024 30.300 -0.104 0.000 0.850 33 R HN 0.005 nan 8.270 nan 0.000 0.433 34 R N 1.387 121.705 120.500 -0.303 0.000 2.117 34 R HA -0.110 4.230 4.340 -0.001 0.000 0.243 34 R C 1.780 177.833 176.300 -0.412 0.000 1.143 34 R CA 1.534 57.336 56.100 -0.495 0.000 0.968 34 R CB -0.747 28.951 30.300 -1.003 0.000 0.863 34 R HN 0.252 nan 8.270 nan 0.000 0.444 35 L N 0.076 121.141 121.223 -0.264 0.000 2.549 35 L HA -0.046 4.294 4.340 -0.001 0.000 0.229 35 L C 1.752 178.620 176.870 -0.004 0.000 1.158 35 L CA 0.489 55.272 54.840 -0.094 0.000 0.842 35 L CB -0.215 41.873 42.059 0.048 0.000 0.952 35 L HN 0.239 nan 8.230 nan 0.000 0.452 36 L N -0.953 120.235 121.223 -0.058 0.000 2.446 36 L HA -0.030 4.310 4.340 -0.001 0.000 0.219 36 L C 2.198 179.050 176.870 -0.031 0.000 1.116 36 L CA 0.473 55.300 54.840 -0.020 0.000 0.844 36 L CB -0.122 41.916 42.059 -0.035 0.000 0.970 36 L HN 0.175 nan 8.230 nan 0.000 0.457 37 R N 0.039 120.486 120.500 -0.088 0.000 2.310 37 R HA 0.183 4.523 4.340 -0.001 0.000 0.202 37 R C 0.933 177.184 176.300 -0.082 0.000 0.933 37 R CA 0.410 56.457 56.100 -0.089 0.000 1.054 37 R CB 0.143 30.364 30.300 -0.131 0.000 0.985 37 R HN 0.314 nan 8.270 nan 0.000 0.489 38 G N -0.219 108.532 108.800 -0.081 0.000 2.894 38 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.247 38 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.247 38 G C 0.053 174.781 174.900 -0.285 0.000 1.442 38 G CA -0.519 44.539 45.100 -0.070 0.000 0.897 38 G HN 0.597 nan 8.290 nan 0.000 0.550 39 G N -2.210 106.434 108.800 -0.260 0.000 2.336 39 G HA2 0.814 4.774 3.960 -0.001 0.000 0.286 39 G HA3 0.814 4.774 3.960 -0.001 0.000 0.286 39 G C 0.082 174.995 174.900 0.022 0.000 1.269 39 G CA 0.719 45.709 45.100 -0.184 0.000 0.873 39 G HN 2.478 nan 8.290 nan 0.000 0.494 40 T N -1.515 113.065 114.554 0.043 0.000 2.754 40 T HA 0.357 4.707 4.350 -0.001 0.000 0.286 40 T C 1.086 175.952 174.700 0.277 0.000 0.997 40 T CA 0.221 62.406 62.100 0.142 0.000 0.982 40 T CB 1.253 70.170 68.868 0.082 0.000 1.027 40 T HN 0.365 nan 8.240 nan 0.000 0.529 41 Q N -0.239 119.705 119.800 0.240 0.000 2.291 41 Q HA -0.117 4.222 4.340 -0.001 0.000 0.205 41 Q C 2.194 178.314 176.000 0.199 0.000 0.970 41 Q CA 1.392 57.342 55.803 0.245 0.000 0.876 41 Q CB -0.441 28.367 28.738 0.117 0.000 0.935 41 Q HN 0.877 nan 8.270 nan 0.000 0.455 42 Q N 1.025 120.904 119.800 0.132 0.000 1.993 42 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 42 Q C 1.886 177.936 176.000 0.083 0.000 0.984 42 Q CA 1.958 57.809 55.803 0.081 0.000 0.837 42 Q CB -0.132 28.635 28.738 0.048 0.000 0.902 42 Q HN 0.415 nan 8.270 nan 0.000 0.423 43 Q N -1.177 118.671 119.800 0.081 0.000 2.096 43 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 43 Q C 2.011 178.126 176.000 0.191 0.000 0.982 43 Q CA 1.602 57.464 55.803 0.099 0.000 0.850 43 Q CB -0.360 28.408 28.738 0.050 0.000 0.901 43 Q HN 0.447 nan 8.270 nan 0.000 0.422 44 Y N 1.373 121.785 120.300 0.185 0.000 2.097 44 Y HA -0.284 4.266 4.550 -0.001 0.000 0.282 44 Y C 2.676 178.665 175.900 0.148 0.000 1.152 44 Y CA 1.800 60.006 58.100 0.177 0.000 1.136 44 Y CB -0.433 38.086 38.460 0.098 0.000 0.975 44 Y HN 0.194 nan 8.280 nan 0.000 0.498 45 Q N 0.229 120.178 119.800 0.249 0.000 2.061 45 Q HA -0.287 4.053 4.340 -0.001 0.000 0.204 45 Q C 2.117 178.154 176.000 0.062 0.000 0.984 45 Q CA 1.914 57.796 55.803 0.131 0.000 0.846 45 Q CB -0.180 28.607 28.738 0.082 0.000 0.902 45 Q HN 0.591 nan 8.270 nan 0.000 0.421 46 Q N -0.729 119.068 119.800 -0.005 0.000 2.096 46 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 46 Q C 1.648 177.497 176.000 -0.252 0.000 0.982 46 Q CA 1.925 57.622 55.803 -0.177 0.000 0.850 46 Q CB -0.184 28.372 28.738 -0.303 0.000 0.901 46 Q HN 0.532 nan 8.270 nan 0.000 0.422 47 W N 0.361 121.668 121.300 0.011 0.000 2.467 47 W HA -0.094 4.566 4.660 0.000 0.000 0.275 47 W C 2.227 178.763 176.519 0.029 0.000 1.239 47 W CA 0.477 57.827 57.345 0.008 0.000 1.266 47 W CB 0.147 29.601 29.460 -0.010 0.000 1.112 47 W HN 0.207 nan 8.180 nan 0.000 0.576 48 Q N -0.040 119.898 119.800 0.229 0.000 2.172 48 Q HA -0.210 4.129 4.340 -0.001 0.000 0.200 48 Q C 2.208 178.259 176.000 0.086 0.000 0.964 48 Q CA 1.322 57.219 55.803 0.158 0.000 0.855 48 Q CB -0.192 28.628 28.738 0.137 0.000 0.918 48 Q HN 0.344 nan 8.270 nan 0.000 0.444 49 Q N -0.043 119.781 119.800 0.039 0.000 2.119 49 Q HA -0.197 4.143 4.340 -0.001 0.000 0.201 49 Q C 1.793 177.787 176.000 -0.010 0.000 0.972 49 Q CA 0.933 56.733 55.803 -0.004 0.000 0.847 49 Q CB 0.193 28.904 28.738 -0.045 0.000 0.903 49 Q HN 0.239 nan 8.270 nan 0.000 0.433 50 E N 0.026 120.212 120.200 -0.023 0.000 2.077 50 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 50 E C 1.800 178.435 176.600 0.058 0.000 0.989 50 E CA 1.143 57.538 56.400 -0.007 0.000 0.800 50 E CB -0.138 29.554 29.700 -0.012 0.000 0.746 50 E HN 0.423 nan 8.360 nan 0.000 0.452 51 A N 1.510 124.392 122.820 0.103 0.000 1.940 51 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 51 A C 1.867 179.483 177.584 0.052 0.000 1.176 51 A CA 1.830 53.921 52.037 0.090 0.000 0.631 51 A CB -0.397 18.668 19.000 0.109 0.000 0.814 51 A HN 0.151 nan 8.150 nan 0.000 0.446 52 D N 0.087 120.513 120.400 0.043 0.000 2.117 52 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 52 D C 2.303 178.615 176.300 0.020 0.000 0.987 52 D CA 1.475 55.492 54.000 0.029 0.000 0.829 52 D CB -0.458 40.356 40.800 0.022 0.000 0.961 52 D HN 0.419 nan 8.370 nan 0.000 0.460 53 A N 1.101 123.929 122.820 0.014 0.000 1.865 53 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 53 A C 2.407 179.998 177.584 0.011 0.000 1.191 53 A CA 1.153 53.195 52.037 0.008 0.000 0.623 53 A CB -0.844 18.155 19.000 -0.002 0.000 0.826 53 A HN 0.201 nan 8.150 nan 0.000 0.444 54 I N -0.429 120.150 120.570 0.016 0.000 2.226 54 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 54 I C 2.461 178.579 176.117 0.003 0.000 1.100 54 I CA 1.666 62.970 61.300 0.008 0.000 1.374 54 I CB -0.498 37.510 38.000 0.012 0.000 1.057 54 I HN 0.441 nan 8.210 nan 0.000 0.413 55 E N 1.020 121.227 120.200 0.012 0.000 2.106 55 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 55 E C 2.366 178.979 176.600 0.021 0.000 0.984 55 E CA 1.178 57.587 56.400 0.016 0.000 0.806 55 E CB -0.198 29.516 29.700 0.024 0.000 0.750 55 E HN 0.522 nan 8.360 nan 0.000 0.458 56 A N 1.884 124.716 122.820 0.020 0.000 1.933 56 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 56 A C 1.686 179.285 177.584 0.025 0.000 1.175 56 A CA 1.272 53.322 52.037 0.022 0.000 0.628 56 A CB -1.070 17.940 19.000 0.017 0.000 0.814 56 A HN 0.281 nan 8.150 nan 0.000 0.444 60 I N 2.543 123.143 120.570 0.049 0.000 2.127 60 I HA -0.179 3.990 4.170 -0.001 0.000 0.241 60 I C 2.431 178.582 176.117 0.057 0.000 1.075 60 I CA 1.336 62.663 61.300 0.045 0.000 1.334 60 I CB -0.138 37.886 38.000 0.040 0.000 1.040 60 I HN 0.170 nan 8.210 nan 0.000 0.405 61 I N 0.641 121.258 120.570 0.078 0.000 2.423 61 I HA -0.299 3.871 4.170 -0.001 0.000 0.254 61 I C 2.340 178.510 176.117 0.089 0.000 1.151 61 I CA 1.561 62.920 61.300 0.098 0.000 1.421 61 I CB 0.037 38.118 38.000 0.136 0.000 1.079 61 I HN 0.242 nan 8.210 nan 0.000 0.431 62 E N 1.026 121.276 120.200 0.085 0.000 2.170 62 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 62 E C 1.829 178.446 176.600 0.029 0.000 0.981 62 E CA 1.041 57.469 56.400 0.046 0.000 0.830 62 E CB 0.079 29.808 29.700 0.050 0.000 0.775 62 E HN 0.319 nan 8.360 nan 0.000 0.470 63 K N -0.292 120.128 120.400 0.034 0.000 2.444 63 K HA 0.161 4.481 4.320 -0.001 0.000 0.193 63 K C 1.422 178.035 176.600 0.022 0.000 1.024 63 K CA 0.120 56.422 56.287 0.024 0.000 1.077 63 K CB 0.333 32.847 32.500 0.023 0.000 0.833 63 K HN 0.215 nan 8.250 nan 0.000 0.517 64 I N 0.513 121.100 120.570 0.028 0.000 2.556 64 I HA -0.095 4.075 4.170 -0.001 0.000 0.251 64 I C 1.409 177.538 176.117 0.020 0.000 1.105 64 I CA 0.262 61.577 61.300 0.025 0.000 1.436 64 I CB 0.097 38.118 38.000 0.035 0.000 1.139 64 I HN 0.081 nan 8.210 nan 0.000 0.438 65 K N 0.000 120.415 120.400 0.025 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 32.509 32.500 0.014 0.000 1.064 65 K HN 0.000 nan 8.250 nan 0.000 0.543