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 2occ_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG TGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 S N -2.038 113.663 115.700 0.001 0.000 3.341 2 S HA 0.965 5.435 4.470 -0.000 0.000 0.326 2 S C -0.970 173.630 174.600 -0.000 0.000 1.178 2 S CA 0.820 59.020 58.200 0.001 0.000 1.002 2 S CB 1.111 64.312 63.200 0.002 0.000 1.385 2 S HN 2.690 11.000 8.310 -0.000 0.000 0.710 3 A N -0.355 122.465 122.820 -0.001 0.000 2.583 3 A HA 0.831 5.151 4.320 -0.000 0.000 0.292 3 A C -1.321 176.262 177.584 -0.003 0.000 1.045 3 A CA 0.023 52.058 52.037 -0.003 0.000 0.672 3 A CB 0.562 19.559 19.000 -0.004 0.000 1.283 3 A HN 2.117 10.267 8.150 -0.000 0.000 0.419 4 A N 1.334 124.150 122.820 -0.006 0.000 1.476 4 A HA 0.499 4.819 4.320 -0.000 0.000 0.244 4 A C -0.869 176.711 177.584 -0.006 0.000 1.127 4 A CA 0.043 52.078 52.037 -0.004 0.000 0.900 4 A CB -0.670 18.330 19.000 -0.000 0.000 0.969 4 A HN 1.513 9.663 8.150 -0.000 0.000 0.390 5 K N 2.154 122.548 120.400 -0.010 0.000 2.598 5 K HA 0.589 4.909 4.320 -0.000 0.000 0.226 5 K C 1.044 177.646 176.600 0.003 0.000 1.156 5 K CA -0.123 56.157 56.287 -0.012 0.000 1.122 5 K CB 0.700 33.181 32.500 -0.033 0.000 1.739 5 K HN 2.011 10.261 8.250 -0.000 0.000 0.472 6 G N 1.942 110.747 108.800 0.007 0.000 2.651 6 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.315 6 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.315 6 G C -0.540 174.376 174.900 0.026 0.000 1.258 6 G CA 0.817 45.926 45.100 0.015 0.000 1.002 6 G HN 0.669 8.959 8.290 -0.000 0.000 0.551 7 D N -2.068 118.358 120.400 0.043 0.000 2.566 7 D HA 0.565 5.205 4.640 -0.000 0.000 0.254 7 D C -0.420 175.983 176.300 0.173 0.000 1.090 7 D CA -0.100 53.952 54.000 0.086 0.000 1.034 7 D CB 0.750 41.602 40.800 0.087 0.000 1.434 7 D HN 0.925 9.295 8.370 -0.000 0.000 0.509 8 H N -0.619 118.433 119.070 -0.029 0.000 3.451 8 H HA 0.103 4.659 4.556 -0.000 0.000 0.378 8 H C -0.236 175.012 175.328 -0.132 0.000 1.211 8 H CA 0.676 56.691 56.048 -0.055 0.000 1.243 8 H CB -1.016 28.736 29.762 -0.016 0.000 1.520 8 H HN 0.506 8.786 8.280 -0.000 0.000 0.422 9 G N 0.908 109.581 108.800 -0.211 0.000 4.921 9 G HA2 0.582 4.542 3.960 -0.000 0.000 0.248 9 G HA3 0.582 4.542 3.960 -0.000 0.000 0.248 9 G C 0.174 174.871 174.900 -0.338 0.000 1.026 9 G CA 0.231 45.128 45.100 -0.338 0.000 0.825 9 G HN 0.865 9.155 8.290 -0.000 0.000 0.538 10 G N 0.272 108.837 108.800 -0.392 0.000 2.658 10 G HA2 0.634 4.594 3.960 -0.000 0.000 0.301 10 G HA3 0.634 4.594 3.960 -0.000 0.000 0.301 10 G C -0.199 174.640 174.900 -0.102 0.000 1.481 10 G CA 0.605 45.665 45.100 -0.067 0.000 0.931 10 G HN 1.914 10.204 8.290 -0.000 0.000 0.573 11 T N -1.909 112.787 114.554 0.238 0.000 0.587 11 T HA 0.399 4.749 4.350 -0.000 0.000 0.768 11 T C 0.846 175.593 174.700 0.078 0.000 0.992 11 T CA 1.015 63.211 62.100 0.161 0.000 4.050 11 T CB -1.331 67.571 68.868 0.058 0.000 2.287 11 T HN 3.119 11.359 8.240 -0.000 0.000 0.395 12 G N 2.004 110.919 108.800 0.191 0.000 3.239 12 G HA2 0.536 4.496 3.960 -0.000 0.000 0.666 12 G HA3 0.536 4.496 3.960 -0.000 0.000 0.666 12 G C 0.554 175.593 174.900 0.232 0.000 1.313 12 G CA 0.477 45.665 45.100 0.146 0.000 1.001 12 G HN 2.087 10.377 8.290 -0.000 0.000 0.573 13 A N 2.153 125.079 122.820 0.177 0.000 2.024 13 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 13 A C 2.291 179.986 177.584 0.185 0.000 1.164 13 A CA 2.369 54.519 52.037 0.189 0.000 0.643 13 A CB -0.203 18.866 19.000 0.114 0.000 0.806 13 A HN 1.192 9.342 8.150 -0.000 0.000 0.451 14 R N -0.751 119.827 120.500 0.130 0.000 2.092 14 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 14 R C 1.992 178.360 176.300 0.112 0.000 1.119 14 R CA 2.044 58.206 56.100 0.103 0.000 0.970 14 R CB -0.687 29.638 30.300 0.042 0.000 0.864 14 R HN 0.402 8.672 8.270 -0.000 0.000 0.440 15 T N -0.578 114.021 114.554 0.074 0.000 2.777 15 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 15 T C 0.983 175.628 174.700 -0.091 0.000 1.040 15 T CA 1.518 63.614 62.100 -0.008 0.000 1.141 15 T CB -0.254 68.504 68.868 -0.184 0.000 0.868 15 T HN 0.427 8.667 8.240 -0.000 0.000 0.444 16 W N 1.414 122.758 121.300 0.073 0.000 2.519 16 W HA 0.162 4.822 4.660 -0.000 0.000 0.266 16 W C 2.598 179.125 176.519 0.013 0.000 1.253 16 W CA 0.039 57.401 57.345 0.028 0.000 1.274 16 W CB -0.097 29.356 29.460 -0.011 0.000 1.114 16 W HN 0.107 8.287 8.180 -0.000 0.000 0.596 17 R N -0.455 120.181 120.500 0.225 0.000 2.093 17 R HA -0.137 4.203 4.340 -0.000 0.000 0.224 17 R C 2.104 178.538 176.300 0.224 0.000 1.101 17 R CA 1.213 57.404 56.100 0.152 0.000 0.979 17 R CB -0.747 29.688 30.300 0.226 0.000 0.877 17 R HN 0.116 8.386 8.270 -0.000 0.000 0.441 18 F N 1.373 121.364 119.950 0.068 0.000 2.102 18 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 18 F C 1.670 177.479 175.800 0.016 0.000 1.105 18 F CA 1.376 59.415 58.000 0.065 0.000 1.239 18 F CB -0.372 38.635 39.000 0.012 0.000 0.991 18 F HN -0.022 8.278 8.300 -0.000 0.000 0.474 19 L N -0.904 120.279 121.223 -0.066 0.000 2.141 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 19 L C 2.278 179.081 176.870 -0.112 0.000 1.094 19 L CA 1.557 56.279 54.840 -0.196 0.000 0.763 19 L CB -1.128 40.787 42.059 -0.240 0.000 0.908 19 L HN 0.110 8.340 8.230 -0.000 0.000 0.437 20 T N -0.130 114.367 114.554 -0.094 0.000 2.708 20 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 20 T C 1.475 176.040 174.700 -0.224 0.000 1.037 20 T CA 1.616 63.585 62.100 -0.218 0.000 1.146 20 T CB -0.236 68.365 68.868 -0.446 0.000 0.865 20 T HN 0.126 8.366 8.240 -0.000 0.000 0.435 21 F N 0.542 120.504 119.950 0.020 0.000 2.569 21 F HA 0.349 4.876 4.527 -0.000 0.000 0.295 21 F C 2.418 178.190 175.800 -0.047 0.000 1.115 21 F CA -0.054 57.950 58.000 0.008 0.000 1.450 21 F CB -0.489 38.539 39.000 0.046 0.000 1.107 21 F HN 0.214 8.514 8.300 -0.000 0.000 0.563 22 G N -1.298 107.512 108.800 0.016 0.000 2.887 22 G HA2 0.177 4.137 3.960 -0.000 0.000 0.211 22 G HA3 0.177 4.137 3.960 -0.000 0.000 0.211 22 G C 1.126 175.934 174.900 -0.153 0.000 1.152 22 G CA 0.504 45.519 45.100 -0.142 0.000 0.769 22 G HN 0.285 8.575 8.290 -0.000 0.000 0.541 23 L N -0.723 120.426 121.223 -0.124 0.000 2.769 23 L HA 0.634 4.974 4.340 -0.000 0.000 0.175 23 L C 2.669 179.512 176.870 -0.044 0.000 1.099 23 L CA 1.322 56.105 54.840 -0.094 0.000 0.876 23 L CB -0.651 41.334 42.059 -0.124 0.000 1.498 23 L HN 0.006 8.236 8.230 -0.000 0.000 0.499 24 A N 0.695 123.491 122.820 -0.040 0.000 1.849 24 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 24 A C 2.168 179.751 177.584 -0.000 0.000 1.202 24 A CA 2.531 54.557 52.037 -0.018 0.000 0.629 24 A CB -1.269 17.718 19.000 -0.021 0.000 0.834 24 A HN 0.486 8.636 8.150 -0.000 0.000 0.447 25 L N -0.726 120.505 121.223 0.014 0.000 2.046 25 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 25 L C -0.413 176.489 176.870 0.053 0.000 1.077 25 L CA 1.515 56.387 54.840 0.053 0.000 0.747 25 L CB -1.561 40.571 42.059 0.121 0.000 0.896 25 L HN 0.261 8.491 8.230 -0.000 0.000 0.432 26 P HA -0.106 4.314 4.420 -0.000 0.000 0.218 26 P C 1.762 179.078 177.300 0.026 0.000 1.148 26 P CA 1.211 64.332 63.100 0.035 0.000 0.822 26 P CB 0.146 31.856 31.700 0.017 0.000 0.784 27 S N -0.872 114.837 115.700 0.016 0.000 2.355 27 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 27 S C 1.968 176.580 174.600 0.021 0.000 1.031 27 S CA 1.108 59.316 58.200 0.013 0.000 0.993 27 S CB -1.160 62.042 63.200 0.003 0.000 0.859 27 S HN -0.040 8.270 8.310 -0.000 0.000 0.453 28 V N 2.028 121.956 119.914 0.024 0.000 2.392 28 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 28 V C 2.556 178.677 176.094 0.045 0.000 1.059 28 V CA 1.715 64.032 62.300 0.027 0.000 1.051 28 V CB -1.154 30.684 31.823 0.026 0.000 0.658 28 V HN 0.537 8.727 8.190 -0.000 0.000 0.455 29 A N -0.349 122.504 122.820 0.055 0.000 1.872 29 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 29 A C 2.202 179.834 177.584 0.080 0.000 1.187 29 A CA 1.458 53.540 52.037 0.076 0.000 0.614 29 A CB -0.438 18.604 19.000 0.069 0.000 0.826 29 A HN 0.472 8.622 8.150 -0.000 0.000 0.442 30 L N -0.708 120.549 121.223 0.057 0.000 2.017 30 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 30 L C 2.702 179.609 176.870 0.062 0.000 1.073 30 L CA 1.448 56.321 54.840 0.055 0.000 0.745 30 L CB -0.820 41.260 42.059 0.035 0.000 0.894 30 L HN 0.473 8.703 8.230 -0.000 0.000 0.432 31 C N -0.696 118.631 119.300 0.045 0.000 2.432 31 C HA -0.128 4.332 4.460 -0.000 0.000 0.280 31 C C 2.900 177.922 174.990 0.053 0.000 1.353 31 C CA 1.183 60.219 59.018 0.030 0.000 1.766 31 C CB -0.832 26.913 27.740 0.007 0.000 1.924 31 C HN 0.526 8.756 8.230 -0.000 0.000 0.509 32 T N 0.886 115.490 114.554 0.083 0.000 2.904 32 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 32 T C 1.670 176.538 174.700 0.279 0.000 1.059 32 T CA 0.899 63.073 62.100 0.124 0.000 1.137 32 T CB -0.217 68.730 68.868 0.133 0.000 0.879 32 T HN 0.372 8.612 8.240 -0.000 0.000 0.467 33 L N 1.917 123.289 121.223 0.249 0.000 2.005 33 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 33 L C 2.274 179.299 176.870 0.258 0.000 1.072 33 L CA 1.616 56.615 54.840 0.264 0.000 0.744 33 L CB -0.687 41.449 42.059 0.129 0.000 0.895 33 L HN 0.154 8.384 8.230 -0.000 0.000 0.433 34 N N -1.124 117.677 118.700 0.169 0.000 2.036 34 N HA -0.259 4.481 4.740 -0.000 0.000 0.195 34 N C 1.973 177.586 175.510 0.171 0.000 1.037 34 N CA 1.848 54.991 53.050 0.155 0.000 0.855 34 N CB -0.452 38.056 38.487 0.035 0.000 1.033 34 N HN 0.332 8.712 8.380 -0.000 0.000 0.423 35 S N -1.362 114.395 115.700 0.096 0.000 2.537 35 S HA -0.072 4.398 4.470 -0.000 0.000 0.240 35 S C 1.173 175.858 174.600 0.141 0.000 0.981 35 S CA 0.484 58.716 58.200 0.053 0.000 0.948 35 S CB -0.497 62.686 63.200 -0.029 0.000 0.759 35 S HN 0.511 8.821 8.310 -0.000 0.000 0.531 36 W N 0.510 121.845 121.300 0.057 0.000 2.683 36 W HA 0.320 4.980 4.660 -0.000 0.000 0.267 36 W C -0.164 176.398 176.519 0.072 0.000 1.243 36 W CA 0.070 57.444 57.345 0.049 0.000 1.380 36 W CB 0.024 29.503 29.460 0.031 0.000 1.063 36 W HN 0.161 8.341 8.180 -0.000 0.000 0.599 37 L N 1.098 122.545 121.223 0.374 0.000 2.990 37 L HA 0.195 4.535 4.340 -0.000 0.000 0.231 37 L C -0.220 176.755 176.870 0.175 0.000 1.341 37 L CA 0.459 55.429 54.840 0.216 0.000 1.208 37 L CB -1.474 40.667 42.059 0.138 0.000 1.571 37 L HN 0.012 8.242 8.230 -0.000 0.000 0.453 38 H N -2.496 116.636 119.070 0.103 0.000 1.829 38 H HA 0.095 4.651 4.556 -0.000 0.000 0.124 38 H C 0.878 176.246 175.328 0.067 0.000 1.194 38 H CA 0.054 56.144 56.048 0.071 0.000 0.992 38 H CB 0.277 30.074 29.762 0.058 0.000 0.533 38 H HN 0.063 8.343 8.280 -0.000 0.000 0.242 39 S N 1.659 117.491 115.700 0.220 0.000 4.175 39 S HA 0.173 4.643 4.470 -0.000 0.000 0.193 39 S C 1.363 176.007 174.600 0.073 0.000 1.373 39 S CA 0.473 58.737 58.200 0.107 0.000 0.908 39 S CB -0.367 62.849 63.200 0.027 0.000 1.547 39 S HN 0.575 8.885 8.310 -0.000 0.000 0.440 40 G N 0.505 109.367 108.800 0.102 0.000 2.437 40 G HA2 0.150 4.110 3.960 -0.000 0.000 0.212 40 G HA3 0.150 4.110 3.960 -0.000 0.000 0.212 40 G C 0.305 175.259 174.900 0.091 0.000 1.174 40 G CA 0.119 45.272 45.100 0.088 0.000 0.811 40 G HN 0.652 8.942 8.290 -0.000 0.000 0.537 41 H N -1.898 117.197 119.070 0.041 0.000 2.877 41 H HA 0.238 4.794 4.556 -0.000 0.000 0.246 41 H C -1.281 174.062 175.328 0.024 0.000 1.344 41 H CA -1.159 54.905 56.048 0.026 0.000 1.438 41 H CB 0.881 30.654 29.762 0.019 0.000 1.827 41 H HN 0.343 8.623 8.280 -0.000 0.000 0.459 42 R N 1.782 122.325 120.500 0.072 0.000 2.494 42 R HA 0.451 4.791 4.340 -0.000 0.000 0.305 42 R C -0.918 175.295 176.300 -0.145 0.000 0.959 42 R CA -1.039 55.047 56.100 -0.024 0.000 0.864 42 R CB 2.225 32.542 30.300 0.028 0.000 1.159 42 R HN 0.302 8.572 8.270 -0.000 0.000 0.446 43 E N 3.134 123.285 120.200 -0.082 0.000 2.290 43 E HA 0.037 4.387 4.350 -0.000 0.000 0.277 43 E C -0.265 176.289 176.600 -0.077 0.000 1.035 43 E CA -0.543 55.799 56.400 -0.097 0.000 0.873 43 E CB 0.724 30.391 29.700 -0.056 0.000 1.029 43 E HN 0.545 8.905 8.360 -0.000 0.000 0.419 44 R N 3.958 124.389 120.500 -0.115 0.000 2.583 44 R HA 0.109 4.449 4.340 -0.000 0.000 0.274 44 R C -1.905 174.397 176.300 0.004 0.000 0.998 44 R CA -1.018 55.036 56.100 -0.077 0.000 1.081 44 R CB -0.631 29.541 30.300 -0.212 0.000 0.940 44 R HN 0.245 8.515 8.270 -0.000 0.000 0.413 45 P HA 0.041 4.461 4.420 -0.000 0.000 0.269 45 P C -0.793 176.641 177.300 0.224 0.000 1.209 45 P CA -0.082 63.106 63.100 0.147 0.000 0.776 45 P CB 0.698 32.499 31.700 0.167 0.000 0.876 46 A N 2.587 125.513 122.820 0.177 0.000 2.440 46 A HA 0.231 4.551 4.320 -0.000 0.000 0.251 46 A C -0.333 177.412 177.584 0.269 0.000 1.089 46 A CA -0.222 51.939 52.037 0.208 0.000 0.779 46 A CB -0.573 18.497 19.000 0.117 0.000 1.022 46 A HN 0.533 8.683 8.150 -0.000 0.000 0.492 47 F N 3.526 123.590 119.950 0.189 0.000 2.444 47 F HA 0.535 5.062 4.527 -0.000 0.000 0.360 47 F C -0.286 175.490 175.800 -0.040 0.000 1.106 47 F CA -0.580 57.454 58.000 0.057 0.000 1.170 47 F CB 0.125 39.133 39.000 0.013 0.000 1.113 47 F HN 0.380 8.680 8.300 -0.000 0.000 0.521 48 I N 8.563 128.666 120.570 -0.778 0.000 2.466 48 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 48 I C -2.154 173.225 176.117 -1.230 0.000 1.026 48 I CA -2.133 58.637 61.300 -0.883 0.000 1.078 48 I CB 2.060 39.566 38.000 -0.824 0.000 1.249 48 I HN 0.428 8.638 8.210 -0.000 0.000 0.429 49 P HA 0.047 4.467 4.420 -0.000 0.000 0.237 49 P C -0.882 176.031 177.300 -0.645 0.000 1.701 49 P CA -0.016 62.580 63.100 -0.839 0.000 0.955 49 P CB -0.663 30.744 31.700 -0.489 0.000 1.937 50 Y N 0.325 120.328 120.300 -0.495 0.000 2.597 50 Y HA -0.058 4.492 4.550 -0.000 0.000 0.336 50 Y C 2.210 177.838 175.900 -0.453 0.000 1.216 50 Y CA 0.615 58.482 58.100 -0.388 0.000 1.463 50 Y CB 0.158 38.344 38.460 -0.456 0.000 1.303 50 Y HN 0.343 8.623 8.280 -0.000 0.000 0.576 51 H N 1.642 120.778 119.070 0.110 0.000 2.535 51 H HA -0.075 4.481 4.556 -0.000 0.000 0.273 51 H C 1.510 176.884 175.328 0.076 0.000 0.983 51 H CA 1.331 57.422 56.048 0.071 0.000 1.238 51 H CB 0.184 30.000 29.762 0.090 0.000 1.412 51 H HN 0.786 9.066 8.280 -0.000 0.000 0.562 52 H N -0.813 118.332 119.070 0.125 0.000 2.533 52 H HA 0.244 4.800 4.556 -0.000 0.000 0.271 52 H C 0.401 175.750 175.328 0.036 0.000 1.000 52 H CA 0.012 56.095 56.048 0.060 0.000 1.149 52 H CB 0.017 29.790 29.762 0.018 0.000 1.375 52 H HN 0.150 8.430 8.280 -0.000 0.000 0.582 53 L N -0.008 121.081 121.223 -0.223 0.000 2.257 53 L HA 0.392 4.732 4.340 -0.000 0.000 0.257 53 L C 0.348 177.191 176.870 -0.045 0.000 1.033 53 L CA -1.640 53.114 54.840 -0.144 0.000 0.835 53 L CB 1.378 43.309 42.059 -0.214 0.000 1.398 53 L HN -0.078 8.152 8.230 -0.000 0.000 0.429 54 R N 0.818 121.325 120.500 0.011 0.000 3.301 54 R HA -0.148 4.192 4.340 -0.000 0.000 0.249 54 R C -0.552 175.762 176.300 0.024 0.000 0.964 54 R CA 0.319 56.444 56.100 0.042 0.000 0.653 54 R CB -1.998 28.329 30.300 0.045 0.000 1.043 54 R HN 0.276 8.546 8.270 -0.000 0.000 0.454 55 I N 0.227 120.815 120.570 0.030 0.000 2.692 55 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 55 I C 0.920 177.006 176.117 -0.051 0.000 1.159 55 I CA 0.392 61.695 61.300 0.004 0.000 1.423 55 I CB 0.786 38.797 38.000 0.018 0.000 1.380 55 I HN 0.153 8.363 8.210 -0.000 0.000 0.580 56 R N 2.741 123.190 120.500 -0.084 0.000 2.818 56 R HA 0.149 4.489 4.340 -0.000 0.000 0.258 56 R C 0.707 176.922 176.300 -0.142 0.000 1.797 56 R CA -0.136 55.864 56.100 -0.166 0.000 1.532 56 R CB 0.440 30.660 30.300 -0.134 0.000 1.413 56 R HN 0.774 9.044 8.270 -0.000 0.000 0.622 57 T N -2.651 111.815 114.554 -0.147 0.000 3.067 57 T HA 0.200 4.550 4.350 -0.000 0.000 0.257 57 T C 0.550 175.173 174.700 -0.129 0.000 1.105 57 T CA 0.301 62.338 62.100 -0.105 0.000 1.104 57 T CB 0.416 69.239 68.868 -0.075 0.000 0.925 57 T HN 0.199 8.439 8.240 -0.000 0.000 0.498 58 K N 1.587 121.866 120.400 -0.203 0.000 2.561 58 K HA 0.435 4.755 4.320 -0.000 0.000 0.254 58 K C -3.169 173.232 176.600 -0.331 0.000 0.942 58 K CA -1.698 54.468 56.287 -0.203 0.000 0.818 58 K CB 1.829 34.236 32.500 -0.155 0.000 1.306 58 K HN -0.117 8.133 8.250 -0.000 0.000 0.435 59 P HA 0.089 4.509 4.420 -0.000 0.000 0.268 59 P C -0.631 176.446 177.300 -0.372 0.000 1.205 59 P CA -0.065 62.841 63.100 -0.323 0.000 0.771 59 P CB 0.186 31.780 31.700 -0.177 0.000 0.858 60 F N 0.894 120.601 119.950 -0.404 0.000 2.602 60 F HA -0.038 4.489 4.527 -0.000 0.000 0.367 60 F C 1.963 177.358 175.800 -0.676 0.000 1.126 60 F CA 0.461 57.996 58.000 -0.775 0.000 1.321 60 F CB -0.163 38.023 39.000 -1.356 0.000 1.094 60 F HN 0.288 8.588 8.300 -0.000 0.000 0.594 61 S N 1.831 117.374 115.700 -0.262 0.000 2.954 61 S HA 0.133 4.603 4.470 -0.000 0.000 0.234 61 S C -0.813 173.953 174.600 0.276 0.000 0.978 61 S CA -0.477 57.766 58.200 0.072 0.000 1.045 61 S CB -1.323 62.022 63.200 0.242 0.000 0.807 61 S HN 0.605 8.915 8.310 -0.000 0.000 0.508 62 W N -2.540 118.848 121.300 0.147 0.000 3.213 62 W HA 0.711 5.371 4.660 -0.000 0.000 0.318 62 W C 0.417 176.961 176.519 0.042 0.000 1.248 62 W CA -0.558 56.832 57.345 0.075 0.000 1.187 62 W CB 0.288 29.783 29.460 0.058 0.000 1.403 62 W HN 0.457 8.637 8.180 -0.000 0.000 0.556 63 G N 2.222 111.145 108.800 0.205 0.000 2.583 63 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.292 63 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.292 63 G C 0.536 175.453 174.900 0.028 0.000 1.203 63 G CA 1.266 46.419 45.100 0.089 0.000 0.987 63 G HN 1.355 9.645 8.290 -0.000 0.000 0.554 64 D N 1.812 122.225 120.400 0.022 0.000 2.328 64 D HA 0.334 4.974 4.640 -0.000 0.000 0.221 64 D C 1.754 178.056 176.300 0.002 0.000 1.072 64 D CA 1.093 55.108 54.000 0.024 0.000 0.850 64 D CB -0.484 40.353 40.800 0.060 0.000 0.922 64 D HN 2.230 10.600 8.370 -0.000 0.000 0.516 65 G N 1.227 109.998 108.800 -0.049 0.000 2.166 65 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 65 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 65 G C 0.765 175.660 174.900 -0.008 0.000 0.986 65 G CA 0.588 45.632 45.100 -0.093 0.000 0.683 65 G HN 0.520 8.810 8.290 -0.000 0.000 0.527 66 N N -0.836 117.896 118.700 0.053 0.000 2.143 66 N HA 0.188 4.928 4.740 -0.000 0.000 0.222 66 N C -0.029 175.422 175.510 -0.097 0.000 1.264 66 N CA -0.073 52.976 53.050 -0.001 0.000 0.897 66 N CB 0.534 38.957 38.487 -0.107 0.000 1.092 66 N HN 0.520 8.900 8.380 -0.000 0.000 0.516 67 H N -0.455 118.588 119.070 -0.044 0.000 2.481 67 H HA 0.303 4.859 4.556 -0.000 0.000 0.333 67 H C 0.069 175.312 175.328 -0.141 0.000 1.066 67 H CA -0.635 55.309 56.048 -0.174 0.000 1.209 67 H CB 1.237 30.846 29.762 -0.255 0.000 1.445 67 H HN 0.037 8.317 8.280 -0.000 0.000 0.488 68 T N -0.258 114.288 114.554 -0.014 0.000 2.855 68 T HA -0.058 4.292 4.350 -0.000 0.000 0.314 68 T C 1.415 176.261 174.700 0.244 0.000 1.077 68 T CA -0.389 61.634 62.100 -0.129 0.000 1.095 68 T CB 0.481 69.402 68.868 0.088 0.000 0.987 68 T HN 0.492 8.732 8.240 -0.000 0.000 0.546 69 F N 0.688 120.734 119.950 0.161 0.000 2.087 69 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 69 F C 1.218 176.960 175.800 -0.097 0.000 1.100 69 F CA 1.490 59.450 58.000 -0.065 0.000 1.226 69 F CB -0.170 38.672 39.000 -0.262 0.000 0.983 69 F HN 0.556 8.856 8.300 -0.000 0.000 0.479 70 F N -0.776 119.291 119.950 0.195 0.000 2.883 70 F HA 0.178 4.705 4.527 -0.000 0.000 0.312 70 F C 0.007 175.879 175.800 0.120 0.000 1.246 70 F CA -0.652 57.417 58.000 0.115 0.000 1.238 70 F CB -1.053 38.017 39.000 0.117 0.000 1.195 70 F HN -0.169 8.131 8.300 -0.000 0.000 0.526 71 H N 1.517 120.686 119.070 0.165 0.000 3.046 71 H HA 0.074 4.630 4.556 -0.000 0.000 0.303 71 H C 0.057 175.467 175.328 0.136 0.000 1.002 71 H CA 0.312 56.458 56.048 0.163 0.000 1.460 71 H CB 0.325 30.207 29.762 0.201 0.000 1.493 71 H HN 0.176 8.456 8.280 -0.000 0.000 0.559 72 N N 6.443 124.956 118.700 -0.312 0.000 2.558 72 N HA 0.204 4.944 4.740 -0.000 0.000 0.242 72 N C -2.176 173.114 175.510 -0.367 0.000 0.979 72 N CA -2.554 50.369 53.050 -0.212 0.000 0.931 72 N CB 1.496 39.956 38.487 -0.044 0.000 1.122 72 N HN 0.394 8.774 8.380 -0.000 0.000 0.508 73 P HA -0.160 4.260 4.420 -0.000 0.000 0.217 73 P C 1.188 178.497 177.300 0.016 0.000 1.148 73 P CA 1.111 64.163 63.100 -0.080 0.000 0.834 73 P CB 0.348 32.080 31.700 0.053 0.000 0.783 74 R N -0.051 120.435 120.500 -0.022 0.000 2.115 74 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 74 R C 1.389 177.674 176.300 -0.025 0.000 1.111 74 R CA 1.702 57.778 56.100 -0.040 0.000 0.976 74 R CB -0.095 30.177 30.300 -0.045 0.000 0.870 74 R HN 0.203 8.473 8.270 -0.000 0.000 0.445 75 V N -4.058 115.889 119.914 0.056 0.000 3.548 75 V HA 0.303 4.423 4.120 -0.000 0.000 0.279 75 V C -0.500 175.752 176.094 0.263 0.000 1.446 75 V CA -0.367 62.022 62.300 0.148 0.000 1.023 75 V CB 0.249 32.115 31.823 0.071 0.000 0.820 75 V HN 0.071 8.261 8.190 -0.000 0.000 0.438 76 N N 3.586 122.383 118.700 0.163 0.000 2.518 76 N HA 0.528 5.268 4.740 -0.000 0.000 0.254 76 N C -2.990 172.553 175.510 0.056 0.000 0.979 76 N CA -1.330 51.779 53.050 0.098 0.000 0.930 76 N CB 2.193 40.711 38.487 0.051 0.000 1.152 76 N HN 0.298 8.678 8.380 -0.000 0.000 0.505 77 P HA 0.151 4.571 4.420 -0.000 0.000 0.277 77 P C -0.577 176.583 177.300 -0.233 0.000 1.240 77 P CA -0.534 62.205 63.100 -0.602 0.000 0.798 77 P CB 1.172 32.245 31.700 -1.046 0.000 0.979 78 L N 3.958 125.007 121.223 -0.289 0.000 2.490 78 L HA 0.282 4.622 4.340 -0.000 0.000 0.245 78 L C -1.155 175.615 176.870 -0.167 0.000 1.185 78 L CA -1.957 52.751 54.840 -0.219 0.000 0.813 78 L CB -0.920 40.975 42.059 -0.274 0.000 1.233 78 L HN 0.281 8.511 8.230 -0.000 0.000 0.489 79 P HA -0.083 4.337 4.420 -0.000 0.000 0.222 79 P C 0.560 177.914 177.300 0.091 0.000 1.147 79 P CA 1.107 64.222 63.100 0.026 0.000 0.790 79 P CB 0.042 31.735 31.700 -0.012 0.000 0.780 80 T N -4.230 110.277 114.554 -0.079 0.000 3.223 80 T HA 0.554 4.904 4.350 -0.000 0.000 0.259 80 T C 0.748 175.196 174.700 -0.419 0.000 1.015 80 T CA -0.104 61.938 62.100 -0.096 0.000 0.908 80 T CB -0.600 68.219 68.868 -0.082 0.000 1.054 80 T HN 0.269 8.509 8.240 -0.000 0.000 0.567 81 G N 0.819 108.891 108.800 -1.214 0.000 2.661 81 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.685 81 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.685 81 G C -0.853 173.497 174.900 -0.917 0.000 1.298 81 G CA -1.213 42.758 45.100 -1.882 0.000 0.855 81 G HN 0.337 8.627 8.290 -0.000 0.000 0.560 82 Y N 0.949 120.920 120.300 -0.549 0.000 2.683 82 Y HA 0.199 4.749 4.550 -0.000 0.000 0.340 82 Y C 2.133 177.951 175.900 -0.136 0.000 1.245 82 Y CA 1.085 59.050 58.100 -0.225 0.000 1.485 82 Y CB 0.538 38.922 38.460 -0.128 0.000 1.328 82 Y HN 0.680 8.960 8.280 -0.000 0.000 0.603 83 E N 1.472 121.751 120.200 0.131 0.000 2.204 83 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 83 E C 0.110 176.757 176.600 0.078 0.000 0.989 83 E CA 1.091 57.550 56.400 0.099 0.000 0.824 83 E CB 0.246 30.055 29.700 0.180 0.000 0.756 83 E HN 0.528 8.888 8.360 -0.000 0.000 0.477 84 K N 0.000 120.452 120.400 0.086 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.312 56.287 0.041 0.000 0.838 84 K CB 0.000 32.519 32.500 0.032 0.000 1.064 84 K HN 0.000 8.250 8.250 -0.000 0.000 0.543