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 2bx9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 2.765 122.678 119.914 -0.001 0.000 2.317 2 V HA -0.165 3.954 4.120 -0.000 0.000 0.251 2 V C 0.855 176.948 176.094 -0.002 0.000 1.065 2 V CA 2.150 64.449 62.300 -0.002 0.000 1.049 2 V CB -0.167 31.654 31.823 -0.003 0.000 0.651 2 V HN 0.726 nan 8.190 nan 0.000 0.450 3 I N -0.218 120.352 120.570 -0.001 0.000 2.476 3 I HA 0.646 4.816 4.170 -0.000 0.000 0.281 3 I C -0.135 175.982 176.117 0.000 0.000 1.040 3 I CA -0.512 60.788 61.300 0.000 0.000 1.094 3 I CB 1.141 39.142 38.000 0.001 0.000 1.219 3 I HN 0.112 nan 8.210 nan 0.000 0.450 4 A N 4.426 127.245 122.820 -0.001 0.000 2.248 4 A HA 0.497 4.817 4.320 -0.000 0.000 0.316 4 A C 1.067 178.649 177.584 -0.004 0.000 1.101 4 A CA -0.234 51.801 52.037 -0.002 0.000 0.875 4 A CB 0.794 19.793 19.000 -0.002 0.000 1.207 4 A HN 0.732 nan 8.150 nan 0.000 0.504 5 T N 0.445 114.996 114.554 -0.006 0.000 2.759 5 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 5 T C 0.810 175.503 174.700 -0.012 0.000 1.042 5 T CA 2.117 64.211 62.100 -0.010 0.000 1.140 5 T CB -0.345 68.517 68.868 -0.010 0.000 0.864 5 T HN 0.655 nan 8.240 nan 0.000 0.455 6 D N 1.135 121.530 120.400 -0.009 0.000 2.371 6 D HA -0.030 4.610 4.640 -0.000 0.000 0.221 6 D C 1.460 177.756 176.300 -0.007 0.000 0.986 6 D CA 0.580 54.575 54.000 -0.008 0.000 0.899 6 D CB -0.191 40.606 40.800 -0.005 0.000 0.902 6 D HN 0.425 nan 8.370 nan 0.000 0.530 7 D N -0.536 119.860 120.400 -0.006 0.000 2.354 7 D HA 0.074 4.714 4.640 -0.000 0.000 0.209 7 D C 1.934 178.230 176.300 -0.006 0.000 1.015 7 D CA 0.165 54.163 54.000 -0.004 0.000 0.867 7 D CB 0.714 41.513 40.800 -0.001 0.000 0.933 7 D HN 0.277 nan 8.370 nan 0.000 0.520 8 L N -0.053 121.161 121.223 -0.015 0.000 2.467 8 L HA 0.225 4.565 4.340 -0.000 0.000 0.213 8 L C 0.472 177.312 176.870 -0.050 0.000 1.053 8 L CA 0.435 55.259 54.840 -0.028 0.000 0.847 8 L CB 0.481 42.524 42.059 -0.027 0.000 1.075 8 L HN -0.238 nan 8.230 nan 0.000 0.479 9 E N -0.295 119.881 120.200 -0.040 0.000 2.266 9 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 9 E C -1.393 175.190 176.600 -0.028 0.000 0.879 9 E CA -0.510 55.862 56.400 -0.047 0.000 0.762 9 E CB 3.442 33.115 29.700 -0.045 0.000 1.199 9 E HN -0.249 nan 8.360 nan 0.000 0.422 10 V N 1.704 121.602 119.914 -0.026 0.000 2.555 10 V HA 0.501 4.621 4.120 -0.000 0.000 0.302 10 V C -0.131 175.955 176.094 -0.012 0.000 1.038 10 V CA -0.825 61.467 62.300 -0.013 0.000 0.887 10 V CB 1.732 33.552 31.823 -0.005 0.000 0.991 10 V HN 0.872 nan 8.190 nan 0.000 0.434 11 A N 3.097 125.912 122.820 -0.008 0.000 2.546 11 A HA 0.161 4.481 4.320 -0.000 0.000 0.243 11 A C 0.475 178.057 177.584 -0.003 0.000 1.063 11 A CA 0.202 52.235 52.037 -0.006 0.000 0.757 11 A CB -0.149 18.849 19.000 -0.004 0.000 0.991 11 A HN 1.102 nan 8.150 nan 0.000 0.503 12 C N 6.278 125.576 119.300 -0.003 0.000 2.629 12 C HA 0.367 4.827 4.460 -0.000 0.000 0.410 12 C C -0.249 174.743 174.990 0.002 0.000 1.339 12 C CA -1.102 57.917 59.018 0.001 0.000 1.810 12 C CB -0.040 27.700 27.740 0.001 0.000 2.549 12 C HN 0.790 nan 8.230 nan 0.000 0.589 13 P HA -0.134 nan 4.420 nan 0.000 0.216 13 P C 1.392 178.695 177.300 0.004 0.000 1.153 13 P CA 1.541 64.643 63.100 0.004 0.000 0.848 13 P CB 0.111 31.815 31.700 0.006 0.000 0.787 14 K N 0.940 121.343 120.400 0.005 0.000 1.985 14 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 14 K C 1.989 178.591 176.600 0.003 0.000 1.047 14 K CA 2.237 58.527 56.287 0.005 0.000 0.932 14 K CB -1.217 31.287 32.500 0.006 0.000 0.716 14 K HN 0.300 nan 8.250 nan 0.000 0.439 15 C N 0.263 119.565 119.300 0.003 0.000 2.791 15 C HA 0.389 4.849 4.460 -0.000 0.000 0.270 15 C C -0.205 174.785 174.990 0.001 0.000 1.257 15 C CA -0.471 58.548 59.018 0.002 0.000 1.699 15 C CB -1.209 26.532 27.740 0.002 0.000 1.904 15 C HN 0.563 nan 8.230 nan 0.000 0.603 16 E N 0.820 121.020 120.200 0.001 0.000 2.183 16 E HA -0.318 4.032 4.350 -0.000 0.000 0.196 16 E C 0.830 177.430 176.600 -0.001 0.000 1.364 16 E CA 0.702 57.102 56.400 -0.000 0.000 0.700 16 E CB -0.742 28.958 29.700 0.000 0.000 1.106 16 E HN 0.758 nan 8.360 nan 0.000 0.347 17 R N -2.089 118.409 120.500 -0.002 0.000 3.590 17 R HA -0.302 4.038 4.340 -0.000 0.000 0.463 17 R C 1.189 177.487 176.300 -0.003 0.000 0.657 17 R CA 2.044 58.142 56.100 -0.004 0.000 1.512 17 R CB -1.813 28.485 30.300 -0.004 0.000 2.154 17 R HN 0.471 nan 8.270 nan 0.000 0.409 18 A N -0.140 122.678 122.820 -0.002 0.000 2.119 18 A HA 0.416 4.736 4.320 -0.000 0.000 0.216 18 A C 2.013 179.596 177.584 -0.001 0.000 1.152 18 A CA 1.509 53.545 52.037 -0.002 0.000 0.708 18 A CB -0.470 18.529 19.000 -0.001 0.000 0.805 18 A HN 1.432 nan 8.150 nan 0.000 0.460 19 G N -0.981 107.818 108.800 -0.001 0.000 2.189 19 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 19 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 19 G C 0.074 174.975 174.900 0.001 0.000 0.975 19 G CA 0.762 45.861 45.100 -0.001 0.000 0.644 19 G HN 1.023 nan 8.290 nan 0.000 0.537 20 E N 0.283 120.484 120.200 0.001 0.000 2.314 20 E HA 0.581 4.931 4.350 -0.000 0.000 0.272 20 E C -1.266 175.335 176.600 0.001 0.000 0.884 20 E CA -1.084 55.316 56.400 0.001 0.000 0.753 20 E CB 1.358 31.058 29.700 0.001 0.000 1.213 20 E HN 0.109 nan 8.360 nan 0.000 0.432 21 I N 3.451 124.022 120.570 0.002 0.000 2.382 21 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 21 I C 0.234 176.352 176.117 0.002 0.000 1.002 21 I CA -0.393 60.908 61.300 0.002 0.000 1.135 21 I CB 1.229 39.231 38.000 0.002 0.000 1.288 21 I HN 0.745 nan 8.210 nan 0.000 0.448 22 E N 5.185 125.386 120.200 0.001 0.000 2.122 22 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 22 E C 1.312 177.913 176.600 0.001 0.000 1.352 22 E CA 1.010 57.410 56.400 0.001 0.000 0.705 22 E CB -0.822 28.878 29.700 0.001 0.000 1.084 22 E HN 1.148 nan 8.360 nan 0.000 0.337 23 G N -0.600 108.201 108.800 0.001 0.000 2.498 23 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.229 23 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.229 23 G C 0.555 175.456 174.900 0.002 0.000 1.156 23 G CA 0.380 45.481 45.100 0.001 0.000 0.680 23 G HN 0.393 nan 8.290 nan 0.000 0.512 24 T N 5.659 120.214 114.554 0.002 0.000 2.817 24 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 24 T C -1.922 172.779 174.700 0.003 0.000 0.958 24 T CA 0.073 62.175 62.100 0.002 0.000 1.157 24 T CB 1.462 70.331 68.868 0.002 0.000 0.898 24 T HN 0.407 nan 8.240 nan 0.000 0.536 25 P HA 0.048 nan 4.420 nan 0.000 0.265 25 P C 0.210 177.513 177.300 0.004 0.000 1.193 25 P CA -0.484 62.618 63.100 0.003 0.000 0.765 25 P CB 0.311 32.013 31.700 0.003 0.000 0.823 26 C N 6.591 125.894 119.300 0.004 0.000 2.627 26 C HA 0.186 4.646 4.460 -0.000 0.000 0.404 26 C C -0.996 173.998 174.990 0.007 0.000 1.340 26 C CA -1.318 57.703 59.018 0.005 0.000 1.758 26 C CB -0.784 26.959 27.740 0.004 0.000 2.501 26 C HN 0.469 nan 8.230 nan 0.000 0.588 27 P HA 0.065 nan 4.420 nan 0.000 0.227 27 P C 1.322 178.630 177.300 0.013 0.000 1.161 27 P CA 1.314 64.420 63.100 0.010 0.000 0.788 27 P CB 0.032 31.738 31.700 0.009 0.000 0.822 28 A N 0.425 123.252 122.820 0.012 0.000 1.858 28 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 28 A C 2.109 179.704 177.584 0.019 0.000 1.190 28 A CA 2.121 54.167 52.037 0.015 0.000 0.617 28 A CB -1.620 17.388 19.000 0.013 0.000 0.827 28 A HN 0.441 nan 8.150 nan 0.000 0.443 29 C N -1.259 118.050 119.300 0.014 0.000 2.778 29 C HA 0.519 4.979 4.460 -0.000 0.000 0.294 29 C C 1.097 176.094 174.990 0.012 0.000 1.331 29 C CA -0.125 58.901 59.018 0.013 0.000 1.741 29 C CB -1.473 26.270 27.740 0.005 0.000 2.106 29 C HN 1.362 nan 8.230 nan 0.000 0.603 30 S N -0.155 115.554 115.700 0.014 0.000 3.336 30 S HA 0.043 4.512 4.470 -0.000 0.000 0.362 30 S C 1.302 175.907 174.600 0.008 0.000 0.941 30 S CA 1.130 59.338 58.200 0.013 0.000 1.297 30 S CB -2.137 61.075 63.200 0.019 0.000 0.915 30 S HN 2.659 nan 8.310 nan 0.000 0.527 31 G N 1.950 110.754 108.800 0.005 0.000 2.363 31 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.238 31 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.238 31 G C 0.795 175.695 174.900 -0.000 0.000 1.062 31 G CA 0.678 45.780 45.100 0.003 0.000 0.629 31 G HN 0.776 nan 8.290 nan 0.000 0.514 32 K N 0.608 121.007 120.400 -0.002 0.000 2.288 32 K HA 0.312 4.632 4.320 -0.000 0.000 0.201 32 K C 2.053 178.647 176.600 -0.009 0.000 1.048 32 K CA 0.963 57.245 56.287 -0.008 0.000 0.956 32 K CB -0.221 32.271 32.500 -0.013 0.000 0.746 32 K HN 1.443 nan 8.250 nan 0.000 0.461 33 G N 0.670 109.466 108.800 -0.006 0.000 2.179 33 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 33 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 33 G C -0.057 174.838 174.900 -0.009 0.000 0.977 33 G CA 0.183 45.280 45.100 -0.006 0.000 0.641 33 G HN 0.141 nan 8.290 nan 0.000 0.533 34 V N 0.473 120.378 119.914 -0.014 0.000 3.012 34 V HA 0.681 4.800 4.120 -0.000 0.000 0.307 34 V C -0.241 175.837 176.094 -0.027 0.000 1.166 34 V CA -0.882 61.405 62.300 -0.022 0.000 0.974 34 V CB 2.233 34.038 31.823 -0.030 0.000 1.040 34 V HN 0.290 nan 8.190 nan 0.000 0.428 35 I N 3.721 124.275 120.570 -0.027 0.000 2.474 35 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 35 I C -0.408 175.670 176.117 -0.065 0.000 1.005 35 I CA -0.603 60.681 61.300 -0.028 0.000 1.113 35 I CB 1.776 39.779 38.000 0.006 0.000 1.289 35 I HN 0.310 nan 8.210 nan 0.000 0.436 36 L N 4.643 125.782 121.223 -0.141 0.000 2.397 36 L HA 0.277 4.616 4.340 -0.000 0.000 0.271 36 L C 0.746 177.564 176.870 -0.087 0.000 1.148 36 L CA -0.228 54.466 54.840 -0.243 0.000 0.825 36 L CB 1.129 42.752 42.059 -0.726 0.000 1.117 36 L HN 0.698 nan 8.230 nan 0.000 0.456 37 T N -0.864 113.660 114.554 -0.051 0.000 2.788 37 T HA 0.330 4.680 4.350 -0.000 0.000 0.280 37 T C 1.212 175.969 174.700 0.095 0.000 0.984 37 T CA -0.134 61.982 62.100 0.027 0.000 0.972 37 T CB 1.391 70.266 68.868 0.012 0.000 1.039 37 T HN 0.630 nan 8.240 nan 0.000 0.530 38 A N 0.180 123.063 122.820 0.105 0.000 1.908 38 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 38 A C 2.408 180.057 177.584 0.108 0.000 1.181 38 A CA 2.138 54.250 52.037 0.125 0.000 0.627 38 A CB -1.342 17.704 19.000 0.077 0.000 0.818 38 A HN 0.905 nan 8.150 nan 0.000 0.445 39 Q N -0.120 119.718 119.800 0.063 0.000 2.096 39 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 39 Q C 1.909 177.939 176.000 0.050 0.000 0.982 39 Q CA 2.364 58.195 55.803 0.046 0.000 0.850 39 Q CB -0.957 27.795 28.738 0.023 0.000 0.901 39 Q HN 0.503 nan 8.270 nan 0.000 0.422 40 G N -1.336 107.479 108.800 0.025 0.000 2.402 40 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 40 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 40 G C 1.113 176.009 174.900 -0.006 0.000 1.162 40 G CA 0.718 45.803 45.100 -0.025 0.000 0.777 40 G HN 0.467 nan 8.290 nan 0.000 0.539 41 Y N 1.245 121.564 120.300 0.033 0.000 2.200 41 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 41 Y C 3.390 179.324 175.900 0.057 0.000 1.137 41 Y CA 1.431 59.555 58.100 0.039 0.000 1.163 41 Y CB -0.208 38.270 38.460 0.029 0.000 0.988 41 Y HN 0.156 nan 8.280 nan 0.000 0.518 42 T N 0.999 115.684 114.554 0.219 0.000 2.592 42 T HA -0.287 4.062 4.350 -0.000 0.000 0.267 42 T C 1.884 176.694 174.700 0.185 0.000 1.060 42 T CA 1.977 64.170 62.100 0.155 0.000 1.167 42 T CB -0.748 68.172 68.868 0.088 0.000 0.863 42 T HN 0.254 nan 8.240 nan 0.000 0.431 43 L N 0.057 121.374 121.223 0.156 0.000 2.056 43 L HA -0.024 4.315 4.340 -0.000 0.000 0.207 43 L C 2.555 179.556 176.870 0.219 0.000 1.078 43 L CA 0.816 55.776 54.840 0.201 0.000 0.749 43 L CB -0.659 41.475 42.059 0.126 0.000 0.901 43 L HN 0.196 nan 8.230 nan 0.000 0.433 44 L N 0.265 121.577 121.223 0.148 0.000 2.046 44 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 44 L C 1.970 178.924 176.870 0.141 0.000 1.077 44 L CA 1.951 56.860 54.840 0.115 0.000 0.747 44 L CB -0.547 41.552 42.059 0.066 0.000 0.896 44 L HN 0.162 nan 8.230 nan 0.000 0.432 45 D N -1.474 119.044 120.400 0.195 0.000 2.117 45 D HA -0.255 4.384 4.640 -0.000 0.000 0.198 45 D C 1.989 178.392 176.300 0.172 0.000 0.982 45 D CA 1.317 55.416 54.000 0.166 0.000 0.828 45 D CB -0.203 40.695 40.800 0.164 0.000 0.967 45 D HN 0.409 nan 8.370 nan 0.000 0.464 46 F N 0.814 120.828 119.950 0.105 0.000 2.102 46 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 46 F C 1.901 177.811 175.800 0.184 0.000 1.105 46 F CA 1.099 59.197 58.000 0.163 0.000 1.239 46 F CB -0.295 38.780 39.000 0.125 0.000 0.991 46 F HN -0.063 nan 8.300 nan 0.000 0.474 47 I N 0.763 121.228 120.570 -0.174 0.000 2.226 47 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 47 I C 2.487 178.506 176.117 -0.164 0.000 1.100 47 I CA 1.549 62.692 61.300 -0.261 0.000 1.374 47 I CB -1.629 36.335 38.000 -0.060 0.000 1.057 47 I HN 0.374 nan 8.210 nan 0.000 0.413 48 Q N 1.115 120.872 119.800 -0.071 0.000 2.170 48 Q HA -0.234 4.105 4.340 -0.000 0.000 0.203 48 Q C 2.076 178.017 176.000 -0.098 0.000 0.976 48 Q CA 1.892 57.662 55.803 -0.055 0.000 0.858 48 Q CB 0.052 28.786 28.738 -0.007 0.000 0.907 48 Q HN 0.572 nan 8.270 nan 0.000 0.433 49 K N -1.888 118.425 120.400 -0.144 0.000 2.361 49 K HA -0.064 4.256 4.320 -0.000 0.000 0.196 49 K C 1.190 177.541 176.600 -0.414 0.000 1.039 49 K CA 1.104 57.241 56.287 -0.250 0.000 1.001 49 K CB 0.176 32.526 32.500 -0.250 0.000 0.795 49 K HN 0.254 nan 8.250 nan 0.000 0.495 50 H N -0.484 118.459 119.070 -0.213 0.000 2.729 50 H HA 0.153 4.709 4.556 -0.000 0.000 0.263 50 H C -0.122 175.099 175.328 -0.178 0.000 0.961 50 H CA -0.398 55.520 56.048 -0.217 0.000 1.217 50 H CB 0.377 29.920 29.762 -0.364 0.000 1.447 50 H HN 0.087 nan 8.280 nan 0.000 0.496 51 L N 2.753 123.924 121.223 -0.087 0.000 2.499 51 L HA -0.008 4.332 4.340 -0.000 0.000 0.273 51 L C 0.378 177.222 176.870 -0.043 0.000 1.195 51 L CA 0.482 55.281 54.840 -0.068 0.000 0.882 51 L CB 0.016 42.032 42.059 -0.072 0.000 1.133 51 L HN 0.280 nan 8.230 nan 0.000 0.483 52 N N 1.967 120.650 118.700 -0.028 0.000 2.791 52 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 52 N C -0.829 174.672 175.510 -0.014 0.000 1.082 52 N CA 1.111 54.150 53.050 -0.019 0.000 0.680 52 N CB -0.502 37.973 38.487 -0.021 0.000 0.918 52 N HN 0.814 nan 8.380 nan 0.000 0.555 53 K N 0.000 120.397 120.400 -0.005 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.289 56.287 0.003 0.000 0.000 53 K CB 0.000 32.511 32.500 0.019 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000