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 2bds_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPcFcSGKP GRGDLWILRG TcPGGYGYTS NcYKWPNIcc YPH 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 A HA 0.000 4.243 4.320 -0.128 0.000 0.244 1 A C 0.000 177.506 177.584 -0.131 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 2 A N -0.845 121.886 122.820 -0.147 0.000 2.603 2 A HA -0.075 4.158 4.320 -0.144 0.000 0.235 2 A C -0.812 176.635 177.584 -0.228 0.000 1.035 2 A CA -0.692 51.249 52.037 -0.161 0.000 0.755 2 A CB -0.757 18.157 19.000 -0.144 0.000 0.954 2 A HN 0.400 8.456 8.150 -0.158 0.000 0.511 3 P HA -0.008 4.141 4.420 -0.451 0.000 0.254 3 P C -1.874 174.999 177.300 -0.711 0.000 1.631 3 P CA -0.684 62.149 63.100 -0.446 0.000 0.861 3 P CB -1.756 29.738 31.700 -0.344 0.000 1.663 4 c N 0.038 118.369 118.600 -0.448 0.000 2.566 4 c HA 0.057 4.463 4.570 -0.274 0.000 0.393 4 c C -0.908 172.983 174.090 -0.332 0.000 1.309 4 c CA -0.866 55.272 56.329 -0.319 0.000 1.801 4 c CB -0.688 41.761 42.510 -0.102 0.000 2.493 4 c HN -0.632 7.269 8.230 -0.322 0.135 0.575 5 F N 5.737 125.706 119.950 0.031 0.000 2.403 5 F HA 0.028 4.614 4.527 0.098 0.000 0.320 5 F C 0.157 176.016 175.800 0.098 0.000 1.176 5 F CA 0.278 58.323 58.000 0.075 0.000 1.206 5 F CB 0.806 39.839 39.000 0.055 0.000 1.235 5 F HN -0.042 8.298 8.300 0.067 0.000 0.565 6 c N -1.222 117.557 118.600 0.299 0.000 3.028 6 c HA 0.351 4.997 4.570 0.127 0.000 0.338 6 c C -0.837 173.292 174.090 0.066 0.000 1.366 6 c CA -0.879 55.529 56.329 0.131 0.000 1.610 6 c CB 3.272 45.785 42.510 0.005 0.000 2.063 6 c HN -0.016 8.431 8.230 0.361 0.000 0.463 7 S N 2.188 117.895 115.700 0.012 0.000 2.448 7 S HA 0.124 4.609 4.470 0.024 0.000 0.279 7 S C 0.656 175.237 174.600 -0.032 0.000 1.195 7 S CA 1.286 59.489 58.200 0.005 0.000 1.051 7 S CB -0.510 62.696 63.200 0.010 0.000 0.948 7 S HN 0.466 8.776 8.310 0.001 0.000 0.493 8 G N 4.119 112.912 108.800 -0.012 0.000 2.241 8 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.244 8 G HA3 -0.273 3.663 3.960 -0.040 0.000 0.244 8 G C -0.843 174.046 174.900 -0.019 0.000 0.998 8 G CA -0.022 45.065 45.100 -0.022 0.000 0.621 8 G HN 0.219 8.514 8.290 0.009 0.000 0.519 9 K N 1.704 122.090 120.400 -0.022 0.000 2.579 9 K HA 0.466 4.833 4.320 0.079 0.000 0.250 9 K C -2.837 173.901 176.600 0.231 0.000 0.952 9 K CA -3.328 52.991 56.287 0.053 0.000 0.857 9 K CB 1.810 34.193 32.500 -0.195 0.000 1.123 9 K HN -0.645 7.391 8.250 -0.029 0.197 0.433 10 P HA -0.029 4.585 4.420 0.323 0.000 0.286 10 P C 0.612 178.175 177.300 0.437 0.000 1.293 10 P CA -0.430 62.854 63.100 0.307 0.000 0.770 10 P CB 0.872 32.685 31.700 0.189 0.000 1.206 11 G N -1.696 107.373 108.800 0.449 0.000 3.226 11 G HA2 -0.258 3.865 3.960 0.272 0.000 0.270 11 G HA3 -0.258 3.927 3.960 0.375 0.000 0.270 11 G C -1.886 172.988 174.900 -0.043 0.000 1.592 11 G CA -0.139 45.140 45.100 0.298 0.000 1.055 11 G HN 0.244 8.830 8.290 0.494 0.000 0.582 12 R N -0.520 119.680 120.500 -0.500 0.000 2.728 12 R HA 0.128 4.158 4.340 -0.679 -0.097 0.274 12 R C -2.414 173.427 176.300 -0.765 0.000 1.030 12 R CA -1.107 54.551 56.100 -0.737 0.000 0.876 12 R CB 2.110 31.965 30.300 -0.742 0.000 1.259 12 R HN -0.370 7.480 8.270 -0.699 0.000 0.468 13 G N -2.946 105.618 108.800 -0.392 0.000 2.620 13 G HA2 0.283 3.992 3.960 -0.418 0.000 0.301 13 G HA3 0.283 4.322 3.960 0.125 -0.004 0.301 13 G C -2.578 172.245 174.900 -0.128 0.000 1.347 13 G CA -0.991 44.004 45.100 -0.174 0.000 0.971 13 G HN 0.398 8.454 8.290 -0.380 0.005 0.488 14 D N 2.220 122.610 120.400 -0.016 0.000 2.343 14 D HA -0.002 4.615 4.640 -0.039 0.000 0.255 14 D C -0.602 175.743 176.300 0.074 0.000 1.187 14 D CA 1.110 55.145 54.000 0.058 0.000 0.875 14 D CB 1.408 42.402 40.800 0.323 0.000 1.136 14 D HN -0.007 8.365 8.370 0.003 0.000 0.469 15 L N 4.626 125.803 121.223 -0.076 0.000 2.325 15 L HA 0.085 4.572 4.340 0.029 -0.129 0.284 15 L C -0.708 176.056 176.870 -0.177 0.000 1.089 15 L CA 0.074 54.876 54.840 -0.064 0.000 0.836 15 L CB 0.495 42.501 42.059 -0.088 0.000 1.184 15 L HN 0.259 8.502 8.230 -0.129 -0.090 0.444 16 W N 6.532 127.779 121.300 -0.088 0.000 2.481 16 W HA 0.279 4.907 4.660 -0.054 0.000 0.369 16 W C -0.626 175.849 176.519 -0.073 0.000 1.235 16 W CA -0.901 56.398 57.345 -0.077 0.000 1.344 16 W CB 1.936 31.331 29.460 -0.109 0.000 1.360 16 W HN 0.809 9.046 8.180 0.269 0.104 0.658 17 I N -3.077 117.620 120.570 0.211 0.000 4.011 17 I HA 0.342 4.670 4.170 0.014 -0.150 0.258 17 I C 0.190 176.331 176.117 0.038 0.000 1.393 17 I CA -1.747 59.590 61.300 0.061 0.000 1.045 17 I CB 1.739 39.748 38.000 0.015 0.000 1.523 17 I HN 0.118 8.540 8.210 0.354 0.000 0.613 18 L N -1.077 120.100 121.223 -0.075 0.000 2.450 18 L HA 0.057 4.202 4.340 -0.288 0.023 0.256 18 L C -0.306 176.547 176.870 -0.028 0.000 1.374 18 L CA 1.257 55.973 54.840 -0.206 0.000 1.210 18 L CB -2.916 38.907 42.059 -0.392 0.000 1.394 18 L HN 0.407 8.582 8.230 -0.092 0.000 0.438 19 R N 1.576 122.134 120.500 0.096 0.000 2.419 19 R HA 0.118 4.531 4.340 0.121 0.000 0.235 19 R C 0.966 177.402 176.300 0.226 0.000 0.899 19 R CA -0.392 55.795 56.100 0.145 0.000 1.048 19 R CB 0.656 31.036 30.300 0.133 0.000 1.182 19 R HN 0.794 9.067 8.270 0.109 0.063 0.544 20 G N -0.058 108.958 108.800 0.360 0.000 2.249 20 G HA2 -0.427 3.908 3.960 0.625 0.000 0.273 20 G HA3 -0.427 3.795 3.960 0.437 0.000 0.273 20 G C -1.040 174.075 174.900 0.358 0.000 0.995 20 G CA 1.534 46.912 45.100 0.463 0.000 0.671 20 G HN 0.246 8.691 8.290 0.340 0.049 0.539 21 T N -7.092 107.607 114.554 0.242 0.000 2.889 21 T HA 0.150 4.676 4.350 0.293 0.000 0.315 21 T C -1.818 172.826 174.700 -0.093 0.000 1.291 21 T CA -1.642 60.545 62.100 0.145 0.000 1.028 21 T CB 2.808 71.710 68.868 0.056 0.000 1.235 21 T HN -0.804 7.416 8.240 0.178 0.126 0.491 22 c N 1.358 119.851 118.600 -0.177 0.000 2.529 22 c HA 0.504 4.559 4.570 -0.858 0.000 0.329 22 c C -1.523 172.395 174.090 -0.287 0.000 1.194 22 c CA -2.931 53.097 56.329 -0.500 0.000 1.779 22 c CB 1.914 44.076 42.510 -0.581 0.000 2.322 22 c HN 0.540 8.751 8.230 -0.031 0.000 0.500 23 P HA -0.113 4.195 4.420 -0.185 0.000 0.259 23 P C -0.867 176.424 177.300 -0.014 0.000 1.211 23 P CA 0.117 63.071 63.100 -0.245 0.000 0.810 23 P CB -0.223 31.101 31.700 -0.628 0.000 0.815 24 G N 2.566 111.382 108.800 0.026 0.000 2.716 24 G HA2 -0.107 3.916 3.960 0.105 0.000 0.296 24 G HA3 -0.107 3.889 3.960 0.059 0.000 0.296 24 G C -0.526 174.444 174.900 0.116 0.000 0.811 24 G CA -0.009 45.139 45.100 0.080 0.000 1.758 24 G HN 0.107 8.394 8.290 -0.004 0.000 0.512 25 G N 4.468 113.363 108.800 0.158 0.000 3.578 25 G HA2 -0.189 3.823 3.960 0.087 0.000 0.220 25 G HA3 -0.189 3.864 3.960 0.156 0.000 0.220 25 G C -0.574 174.423 174.900 0.161 0.000 0.933 25 G CA 0.245 45.433 45.100 0.147 0.000 0.847 25 G HN -0.156 8.232 8.290 0.163 0.000 0.612 26 Y N 0.433 120.692 120.300 -0.069 0.000 2.519 26 Y HA -0.018 4.484 4.550 -0.080 0.000 0.287 26 Y C 0.888 176.668 175.900 -0.200 0.000 1.128 26 Y CA 1.351 59.373 58.100 -0.131 0.000 1.282 26 Y CB 0.724 39.080 38.460 -0.173 0.000 1.027 26 Y HN -0.438 8.059 8.280 0.362 0.000 0.551 27 G N -3.007 105.767 108.800 -0.043 0.000 2.977 27 G HA2 -0.221 3.725 3.960 -0.023 0.000 0.211 27 G HA3 -0.221 3.661 3.960 -0.130 0.000 0.211 27 G C -1.062 173.840 174.900 0.004 0.000 0.994 27 G CA -0.120 44.937 45.100 -0.073 0.000 0.795 27 G HN -0.099 8.172 8.290 0.035 0.041 0.518 28 Y N -0.053 120.298 120.300 0.085 0.000 2.281 28 Y HA -0.003 4.587 4.550 0.067 0.000 0.337 28 Y C 0.031 175.960 175.900 0.049 0.000 1.304 28 Y CA -0.230 57.903 58.100 0.055 0.000 1.465 28 Y CB 0.379 38.842 38.460 0.005 0.000 1.350 28 Y HN -0.226 7.986 8.280 -0.114 0.000 0.575 29 T N -3.829 110.878 114.554 0.255 0.000 3.739 29 T HA -0.020 4.409 4.350 0.130 0.000 0.306 29 T C -0.573 174.203 174.700 0.128 0.000 0.912 29 T CA 0.578 62.767 62.100 0.149 0.000 1.117 29 T CB 1.282 70.219 68.868 0.115 0.000 1.129 29 T HN 0.153 8.569 8.240 0.292 0.000 0.514 30 S N 4.866 120.654 115.700 0.147 0.000 2.438 30 S HA 0.125 4.658 4.470 0.105 0.000 0.293 30 S C -1.419 173.255 174.600 0.123 0.000 1.141 30 S CA -0.965 57.313 58.200 0.131 0.000 1.080 30 S CB 0.810 64.097 63.200 0.145 0.000 0.978 30 S HN -0.199 8.223 8.310 0.186 0.000 0.479 31 N N 1.679 120.443 118.700 0.106 0.000 2.494 31 N HA 0.167 5.003 4.740 0.009 -0.090 0.270 31 N C -0.842 174.708 175.510 0.068 0.000 1.285 31 N CA -0.713 52.335 53.050 -0.003 0.000 0.812 31 N CB 3.084 41.441 38.487 -0.217 0.000 1.557 31 N HN -0.155 8.316 8.380 0.152 0.000 0.487 32 c N -2.136 116.392 118.600 -0.121 0.000 2.435 32 c HA 0.414 5.125 4.570 0.234 0.000 0.333 32 c C -1.631 172.360 174.090 -0.165 0.000 1.202 32 c CA -2.141 54.196 56.329 0.013 0.000 1.830 32 c CB 0.843 43.329 42.510 -0.040 0.000 2.326 32 c HN 0.191 8.324 8.230 -0.163 0.000 0.507 33 Y N -0.970 119.342 120.300 0.020 0.000 2.391 33 Y HA 0.048 4.649 4.550 0.084 0.000 0.341 33 Y C -0.283 175.672 175.900 0.091 0.000 0.965 33 Y CA -0.749 57.390 58.100 0.064 0.000 1.067 33 Y CB 2.680 41.169 38.460 0.048 0.000 1.199 33 Y HN 0.199 8.697 8.280 0.362 0.000 0.450 34 K N 4.291 124.832 120.400 0.236 0.000 2.895 34 K HA 0.280 4.721 4.320 0.201 0.000 0.191 34 K C -0.692 176.069 176.600 0.268 0.000 1.117 34 K CA -0.652 55.760 56.287 0.207 0.000 0.988 34 K CB 0.864 33.441 32.500 0.129 0.000 1.181 34 K HN 0.164 8.538 8.250 0.206 0.000 0.598 35 W N 4.384 125.731 121.300 0.078 0.000 2.430 35 W HA -0.147 4.738 4.660 0.071 -0.182 0.346 35 W C -0.692 175.854 176.519 0.045 0.000 1.230 35 W CA -0.109 57.274 57.345 0.063 0.000 1.367 35 W CB -0.542 28.951 29.460 0.054 0.000 1.204 35 W HN 0.238 8.698 8.180 0.466 0.000 0.599 36 P HA 0.110 3.733 4.420 -1.329 0.000 0.254 36 P C -2.131 174.929 177.300 -0.401 0.000 1.631 36 P CA 0.197 62.948 63.100 -0.582 0.000 0.861 36 P CB -0.564 30.812 31.700 -0.538 0.000 1.663 37 N N -2.473 116.163 118.700 -0.106 0.000 3.418 37 N HA 0.511 5.362 4.740 -0.050 -0.141 0.316 37 N C -2.652 172.918 175.510 0.100 0.000 1.601 37 N CA -0.570 52.471 53.050 -0.015 0.000 0.805 37 N CB 4.143 42.622 38.487 -0.014 0.000 1.873 37 N HN -0.513 7.728 8.380 0.031 0.157 0.615 38 I N -2.641 117.973 120.570 0.073 0.000 2.842 38 I HA 0.356 4.520 4.170 -0.011 0.000 0.297 38 I C -3.102 173.016 176.117 0.002 0.000 1.380 38 I CA -0.744 60.547 61.300 -0.015 0.000 1.018 38 I CB 3.603 41.502 38.000 -0.168 0.000 1.311 38 I HN 0.226 8.384 8.210 0.079 0.099 0.439 39 c N 6.117 124.682 118.600 -0.059 0.000 2.417 39 c HA 0.951 5.756 4.570 0.116 -0.165 0.324 39 c C -0.930 173.120 174.090 -0.067 0.000 1.240 39 c CA -1.613 54.729 56.329 0.022 0.000 1.632 39 c CB 0.898 43.439 42.510 0.052 0.000 2.241 39 c HN -0.043 8.123 8.230 -0.106 0.000 0.499 40 c N 2.906 121.474 118.600 -0.054 0.000 2.376 40 c HA 0.334 4.653 4.570 -0.418 0.000 0.335 40 c C -1.277 172.748 174.090 -0.108 0.000 1.229 40 c CA -0.405 55.692 56.329 -0.387 0.000 1.867 40 c CB 1.870 43.694 42.510 -1.144 0.000 2.319 40 c HN 0.891 9.133 8.230 0.146 0.075 0.515 41 Y N 5.372 125.554 120.300 -0.197 0.000 2.618 41 Y HA 0.407 5.073 4.550 0.194 0.000 0.326 41 Y C -0.737 175.268 175.900 0.175 0.000 1.168 41 Y CA -0.991 57.151 58.100 0.071 0.000 1.269 41 Y CB 1.138 39.640 38.460 0.069 0.000 1.388 41 Y HN -0.128 8.168 8.280 0.027 0.000 0.528 42 P HA -0.152 4.472 4.420 0.340 0.000 0.214 42 P C -0.994 176.198 177.300 -0.180 0.000 1.163 42 P CA 1.692 64.897 63.100 0.174 0.000 0.883 42 P CB 1.038 32.793 31.700 0.091 0.000 0.788 43 H N 0.000 118.999 119.070 -0.119 0.000 2.539 43 H HA 0.000 4.494 4.556 -0.104 0.000 0.296 43 H CA 0.000 55.913 56.048 -0.226 0.000 1.023 43 H CB 0.000 29.406 29.762 -0.593 0.000 1.292 43 H HN 0.000 8.346 8.280 0.111 0.000 0.496