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 1ql2_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 V N -0.305 119.610 119.914 0.001 0.000 3.422 2 V HA 0.669 4.792 4.120 0.005 0.000 0.309 2 V C -1.712 174.383 176.094 0.001 0.000 1.890 2 V CA -0.709 61.592 62.300 0.001 0.000 0.948 2 V CB 1.494 33.317 31.823 0.001 0.000 0.993 2 V HN 0.992 nan 8.190 nan 0.000 0.482 3 I N 2.537 123.108 120.570 0.001 0.000 2.611 3 I HA 0.354 4.527 4.170 0.005 0.000 0.287 3 I C -1.220 174.897 176.117 0.001 0.000 1.184 3 I CA -0.238 61.062 61.300 0.001 0.000 1.054 3 I CB 1.756 39.756 38.000 0.001 0.000 1.257 3 I HN 0.663 nan 8.210 nan 0.000 0.435 4 D N 5.782 126.183 120.400 0.001 0.000 2.498 4 D HA 0.072 4.715 4.640 0.005 0.000 0.229 4 D C 0.378 176.678 176.300 0.001 0.000 1.188 4 D CA 0.238 54.238 54.000 0.001 0.000 1.028 4 D CB 0.509 41.309 40.800 0.001 0.000 1.087 4 D HN 0.374 nan 8.370 nan 0.000 0.510 5 T N 0.595 115.149 114.554 0.001 0.000 3.256 5 T HA 0.074 4.427 4.350 0.005 0.000 0.237 5 T C 1.629 176.330 174.700 0.001 0.000 0.908 5 T CA -0.266 61.834 62.100 0.001 0.000 0.966 5 T CB 0.283 69.152 68.868 0.001 0.000 1.134 5 T HN 0.119 nan 8.240 nan 0.000 0.573 6 S N 1.902 117.603 115.700 0.001 0.000 2.335 6 S HA -0.009 4.464 4.470 0.005 0.000 0.217 6 S C 2.513 177.114 174.600 0.002 0.000 1.032 6 S CA 0.823 59.024 58.200 0.001 0.000 0.985 6 S CB -0.267 62.934 63.200 0.001 0.000 0.896 6 S HN 0.684 nan 8.310 nan 0.000 0.445 7 A N 0.949 123.770 122.820 0.002 0.000 2.016 7 A HA 0.122 4.445 4.320 0.005 0.000 0.217 7 A C 2.176 179.762 177.584 0.002 0.000 1.162 7 A CA 0.717 52.755 52.037 0.002 0.000 0.662 7 A CB -0.599 18.402 19.000 0.002 0.000 0.812 7 A HN 0.319 nan 8.150 nan 0.000 0.450 8 V N 0.153 120.068 119.914 0.002 0.000 2.759 8 V HA -0.219 3.904 4.120 0.005 0.000 0.256 8 V C 2.242 178.338 176.094 0.002 0.000 1.080 8 V CA 1.995 64.296 62.300 0.002 0.000 1.101 8 V CB -0.733 31.091 31.823 0.002 0.000 0.698 8 V HN 0.616 nan 8.190 nan 0.000 0.477 9 E N 0.941 121.142 120.200 0.002 0.000 2.017 9 E HA -0.183 4.170 4.350 0.005 0.000 0.193 9 E C 2.381 178.982 176.600 0.003 0.000 0.997 9 E CA 1.788 58.189 56.400 0.002 0.000 0.804 9 E CB -0.260 29.441 29.700 0.002 0.000 0.757 9 E HN 0.729 nan 8.360 nan 0.000 0.448 10 S N 0.842 116.544 115.700 0.003 0.000 2.447 10 S HA -0.040 4.433 4.470 0.005 0.000 0.233 10 S C 2.156 176.759 174.600 0.004 0.000 1.006 10 S CA 0.706 58.907 58.200 0.003 0.000 0.957 10 S CB -0.119 63.083 63.200 0.003 0.000 0.773 10 S HN 0.295 nan 8.310 nan 0.000 0.507 11 A N 2.357 125.179 122.820 0.003 0.000 1.978 11 A HA 0.017 4.340 4.320 0.005 0.000 0.220 11 A C 2.126 179.712 177.584 0.004 0.000 1.170 11 A CA 1.446 53.485 52.037 0.004 0.000 0.636 11 A CB -0.888 18.114 19.000 0.003 0.000 0.810 11 A HN 0.596 nan 8.150 nan 0.000 0.448 12 I N -0.348 120.224 120.570 0.004 0.000 2.264 12 I HA -0.243 3.930 4.170 0.005 0.000 0.248 12 I C 2.367 178.488 176.117 0.006 0.000 1.111 12 I CA 1.797 63.100 61.300 0.004 0.000 1.382 12 I CB -0.768 37.235 38.000 0.004 0.000 1.060 12 I HN 0.249 nan 8.210 nan 0.000 0.418 13 T N 0.016 114.573 114.554 0.006 0.000 2.915 13 T HA -0.131 4.222 4.350 0.005 0.000 0.269 13 T C 1.345 176.050 174.700 0.008 0.000 1.071 13 T CA 1.197 63.301 62.100 0.007 0.000 1.132 13 T CB -0.323 68.549 68.868 0.006 0.000 0.878 13 T HN 0.327 nan 8.240 nan 0.000 0.479 14 D N 1.391 121.795 120.400 0.007 0.000 2.092 14 D HA -0.067 4.576 4.640 0.005 0.000 0.193 14 D C 2.397 178.703 176.300 0.010 0.000 0.994 14 D CA 1.451 55.456 54.000 0.008 0.000 0.828 14 D CB -0.873 39.931 40.800 0.006 0.000 0.963 14 D HN 0.479 nan 8.370 nan 0.000 0.450 15 G N 0.339 109.144 108.800 0.009 0.000 2.408 15 G HA2 -0.271 3.691 3.960 0.005 0.000 0.217 15 G HA3 -0.271 3.691 3.960 0.005 0.000 0.217 15 G C 1.506 176.414 174.900 0.013 0.000 1.150 15 G CA 0.483 45.589 45.100 0.009 0.000 0.776 15 G HN 0.275 nan 8.290 nan 0.000 0.542 16 Q N 0.108 119.915 119.800 0.012 0.000 2.096 16 Q HA -0.146 4.197 4.340 0.005 0.000 0.208 16 Q C 2.824 178.835 176.000 0.018 0.000 0.993 16 Q CA 1.336 57.147 55.803 0.013 0.000 0.862 16 Q CB -0.552 28.192 28.738 0.011 0.000 0.915 16 Q HN 0.464 nan 8.270 nan 0.000 0.416 17 G N 1.320 110.131 108.800 0.018 0.000 2.476 17 G HA2 -0.319 3.643 3.960 0.005 0.000 0.218 17 G HA3 -0.319 3.643 3.960 0.005 0.000 0.218 17 G C 0.787 175.707 174.900 0.034 0.000 1.164 17 G CA 1.402 46.516 45.100 0.023 0.000 0.768 17 G HN 0.301 nan 8.290 nan 0.000 0.560 18 D N 0.407 120.826 120.400 0.031 0.000 2.104 18 D HA -0.116 4.526 4.640 0.005 0.000 0.194 18 D C 2.564 178.890 176.300 0.043 0.000 0.994 18 D CA 0.860 54.882 54.000 0.037 0.000 0.830 18 D CB -0.391 40.422 40.800 0.022 0.000 0.959 18 D HN 0.290 nan 8.370 nan 0.000 0.452 19 M N 0.187 119.805 119.600 0.031 0.000 2.080 19 M HA -0.188 4.295 4.480 0.005 0.000 0.260 19 M C 1.976 178.299 176.300 0.039 0.000 1.068 19 M CA 1.549 56.867 55.300 0.031 0.000 1.109 19 M CB -0.241 32.371 32.600 0.021 0.000 1.342 19 M HN -0.008 nan 8.290 nan 0.000 0.405 20 K N -0.115 120.307 120.400 0.036 0.000 2.155 20 K HA 0.002 4.325 4.320 0.005 0.000 0.203 20 K C 2.081 178.712 176.600 0.051 0.000 1.052 20 K CA 1.147 57.454 56.287 0.034 0.000 0.948 20 K CB -0.204 32.308 32.500 0.021 0.000 0.728 20 K HN 0.261 nan 8.250 nan 0.000 0.448 21 A N 1.911 124.777 122.820 0.076 0.000 1.858 21 A HA -0.146 4.177 4.320 0.005 0.000 0.216 21 A C 2.170 179.911 177.584 0.262 0.000 1.190 21 A CA 1.276 53.396 52.037 0.137 0.000 0.617 21 A CB -0.690 18.407 19.000 0.161 0.000 0.827 21 A HN 0.150 nan 8.150 nan 0.000 0.443 22 I N -0.109 120.595 120.570 0.223 0.000 2.194 22 I HA -0.279 3.894 4.170 0.005 0.000 0.246 22 I C 2.718 178.991 176.117 0.259 0.000 1.093 22 I CA 1.216 62.661 61.300 0.243 0.000 1.355 22 I CB -0.884 37.164 38.000 0.080 0.000 1.046 22 I HN 0.432 nan 8.210 nan 0.000 0.413 23 G N 0.799 109.682 108.800 0.139 0.000 2.513 23 G HA2 -0.273 3.690 3.960 0.005 0.000 0.219 23 G HA3 -0.273 3.690 3.960 0.005 0.000 0.219 23 G C 1.714 176.662 174.900 0.080 0.000 1.160 23 G CA 1.030 46.184 45.100 0.090 0.000 0.767 23 G HN 0.512 nan 8.290 nan 0.000 0.571 24 G N -0.082 108.738 108.800 0.033 0.000 2.469 24 G HA2 -0.232 3.731 3.960 0.005 0.000 0.220 24 G HA3 -0.232 3.731 3.960 0.005 0.000 0.220 24 G C 1.603 176.464 174.900 -0.065 0.000 1.136 24 G CA 1.182 46.242 45.100 -0.067 0.000 0.759 24 G HN 0.508 nan 8.290 nan 0.000 0.562 25 Y N 0.582 120.883 120.300 0.002 0.000 2.163 25 Y HA 0.005 4.557 4.550 0.003 0.000 0.288 25 Y C 2.812 178.713 175.900 0.003 0.000 1.136 25 Y CA 1.040 59.142 58.100 0.002 0.000 1.147 25 Y CB -0.327 38.134 38.460 0.002 0.000 0.987 25 Y HN 0.129 nan 8.280 nan 0.000 0.509 26 I N -1.094 119.586 120.570 0.183 0.000 2.179 26 I HA -0.261 3.912 4.170 0.005 0.000 0.242 26 I C 2.212 178.368 176.117 0.064 0.000 1.088 26 I CA 1.033 62.392 61.300 0.099 0.000 1.357 26 I CB -0.799 37.245 38.000 0.073 0.000 1.051 26 I HN 0.024 nan 8.210 nan 0.000 0.409 27 V N 1.522 121.467 119.914 0.051 0.000 2.380 27 V HA -0.274 3.849 4.120 0.005 0.000 0.251 27 V C 2.597 178.702 176.094 0.019 0.000 1.063 27 V CA 2.337 64.653 62.300 0.027 0.000 1.055 27 V CB -1.388 30.443 31.823 0.013 0.000 0.657 27 V HN 0.619 nan 8.190 nan 0.000 0.455 28 G N -0.963 107.848 108.800 0.018 0.000 2.432 28 G HA2 -0.149 3.814 3.960 0.005 0.000 0.219 28 G HA3 -0.149 3.814 3.960 0.005 0.000 0.219 28 G C 1.707 176.622 174.900 0.025 0.000 1.135 28 G CA 0.983 46.089 45.100 0.010 0.000 0.767 28 G HN 0.623 nan 8.290 nan 0.000 0.550 29 A N 0.490 123.335 122.820 0.041 0.000 1.874 29 A HA 0.196 4.519 4.320 0.005 0.000 0.214 29 A C 2.286 179.887 177.584 0.028 0.000 1.189 29 A CA 1.057 53.116 52.037 0.037 0.000 0.615 29 A CB -0.367 18.659 19.000 0.045 0.000 0.830 29 A HN 0.235 nan 8.150 nan 0.000 0.443 30 L N 0.029 121.269 121.223 0.028 0.000 2.043 30 L HA -0.187 4.156 4.340 0.005 0.000 0.212 30 L C 2.561 179.444 176.870 0.022 0.000 1.075 30 L CA 1.419 56.274 54.840 0.024 0.000 0.752 30 L CB -1.289 40.784 42.059 0.023 0.000 0.891 30 L HN 0.207 nan 8.230 nan 0.000 0.432 31 V N -0.397 119.528 119.914 0.018 0.000 2.439 31 V HA -0.317 3.806 4.120 0.005 0.000 0.253 31 V C 2.481 178.586 176.094 0.019 0.000 1.074 31 V CA 1.208 63.518 62.300 0.015 0.000 1.076 31 V CB -0.474 31.355 31.823 0.010 0.000 0.664 31 V HN 0.313 nan 8.190 nan 0.000 0.461 32 I N -0.592 119.990 120.570 0.020 0.000 2.286 32 I HA -0.207 3.965 4.170 0.005 0.000 0.248 32 I C 2.289 178.423 176.117 0.029 0.000 1.115 32 I CA 1.671 62.984 61.300 0.022 0.000 1.392 32 I CB -0.941 37.071 38.000 0.019 0.000 1.065 32 I HN 0.306 nan 8.210 nan 0.000 0.418 33 L N 0.395 121.637 121.223 0.031 0.000 2.191 33 L HA -0.156 4.187 4.340 0.005 0.000 0.212 33 L C 2.604 179.503 176.870 0.048 0.000 1.103 33 L CA 1.096 55.962 54.840 0.043 0.000 0.769 33 L CB -0.610 41.474 42.059 0.041 0.000 0.908 33 L HN 0.185 nan 8.230 nan 0.000 0.438 34 A N -0.706 122.134 122.820 0.034 0.000 2.016 34 A HA -0.029 4.293 4.320 0.005 0.000 0.217 34 A C 2.224 179.826 177.584 0.030 0.000 1.162 34 A CA 0.917 52.971 52.037 0.029 0.000 0.662 34 A CB -0.239 18.772 19.000 0.019 0.000 0.812 34 A HN 0.191 nan 8.150 nan 0.000 0.450 35 V N -0.505 119.428 119.914 0.032 0.000 2.300 35 V HA -0.065 4.058 4.120 0.005 0.000 0.241 35 V C 3.007 179.130 176.094 0.048 0.000 1.034 35 V CA 1.541 63.860 62.300 0.032 0.000 1.021 35 V CB -1.190 30.647 31.823 0.024 0.000 0.662 35 V HN 0.518 nan 8.190 nan 0.000 0.458 36 A N 0.835 123.688 122.820 0.054 0.000 1.908 36 A HA -0.125 4.198 4.320 0.005 0.000 0.218 36 A C 2.371 180.042 177.584 0.145 0.000 1.181 36 A CA 2.106 54.187 52.037 0.073 0.000 0.627 36 A CB -1.303 17.725 19.000 0.047 0.000 0.818 36 A HN 0.545 nan 8.150 nan 0.000 0.445 37 G N -0.360 108.530 108.800 0.150 0.000 2.418 37 G HA2 -0.162 3.801 3.960 0.005 0.000 0.217 37 G HA3 -0.162 3.801 3.960 0.005 0.000 0.217 37 G C 1.522 176.481 174.900 0.099 0.000 1.158 37 G CA 1.049 46.266 45.100 0.194 0.000 0.771 37 G HN 0.445 nan 8.290 nan 0.000 0.545 38 L N -0.074 121.185 121.223 0.060 0.000 2.240 38 L HA 0.152 4.495 4.340 0.005 0.000 0.211 38 L C 2.736 179.634 176.870 0.047 0.000 1.106 38 L CA 0.289 55.145 54.840 0.027 0.000 0.793 38 L CB -0.186 41.883 42.059 0.017 0.000 0.927 38 L HN 0.209 nan 8.230 nan 0.000 0.446 39 I N -1.339 119.278 120.570 0.078 0.000 2.353 39 I HA -0.292 3.880 4.170 0.005 0.000 0.248 39 I C 2.559 178.755 176.117 0.133 0.000 1.119 39 I CA 0.831 62.178 61.300 0.080 0.000 1.417 39 I CB -0.367 37.672 38.000 0.064 0.000 1.078 39 I HN 0.235 nan 8.210 nan 0.000 0.421 40 Y N 1.989 122.290 120.300 0.001 0.000 2.151 40 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 40 Y C 2.551 178.452 175.900 0.001 0.000 1.166 40 Y CA 1.514 59.615 58.100 0.001 0.000 1.163 40 Y CB -0.653 37.808 38.460 0.002 0.000 0.974 40 Y HN 0.092 nan 8.280 nan 0.000 0.511 41 S N 0.200 115.915 115.700 0.025 0.000 2.406 41 S HA -0.094 4.378 4.470 0.005 0.000 0.224 41 S C 2.112 176.710 174.600 -0.003 0.000 1.030 41 S CA 0.776 58.934 58.200 -0.069 0.000 0.958 41 S CB -0.294 62.831 63.200 -0.126 0.000 0.811 41 S HN 0.447 nan 8.310 nan 0.000 0.489 42 M N 2.131 121.744 119.600 0.022 0.000 2.082 42 M HA -0.081 4.402 4.480 0.005 0.000 0.258 42 M C 1.827 178.143 176.300 0.027 0.000 1.071 42 M CA 1.749 57.061 55.300 0.021 0.000 1.103 42 M CB -1.107 31.509 32.600 0.027 0.000 1.307 42 M HN 0.300 nan 8.290 nan 0.000 0.409 43 L N -0.032 121.218 121.223 0.045 0.000 2.187 43 L HA -0.237 4.106 4.340 0.005 0.000 0.213 43 L C 2.620 179.513 176.870 0.038 0.000 1.100 43 L CA 1.529 56.395 54.840 0.043 0.000 0.765 43 L CB -0.672 41.420 42.059 0.055 0.000 0.904 43 L HN 0.436 nan 8.230 nan 0.000 0.437 44 R N -0.273 120.251 120.500 0.039 0.000 2.075 44 R HA -0.069 4.274 4.340 0.005 0.000 0.220 44 R C 2.248 178.554 176.300 0.010 0.000 1.118 44 R CA 0.450 56.565 56.100 0.026 0.000 0.986 44 R CB -0.437 29.879 30.300 0.027 0.000 0.884 44 R HN 0.111 nan 8.270 nan 0.000 0.439 45 K N 1.695 122.096 120.400 0.001 0.000 2.007 45 K HA 0.067 4.390 4.320 0.005 0.000 0.206 45 K C 0.854 177.454 176.600 -0.000 0.000 1.047 45 K CA 1.151 57.435 56.287 -0.005 0.000 0.937 45 K CB -0.110 32.382 32.500 -0.015 0.000 0.718 45 K HN 0.232 nan 8.250 nan 0.000 0.438 46 A N 0.000 122.822 122.820 0.003 0.000 2.254 46 A HA 0.000 4.323 4.320 0.005 0.000 0.244 46 A CA 0.000 52.040 52.037 0.005 0.000 0.836 46 A CB 0.000 19.003 19.000 0.006 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486