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 1m94_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEVVVNDRL GKKVRVKCLA EDSVGDFKKV LSLQIGTQPN KIVLQKGGSV DATA SEQUENCE LKDHISLEDY EVHDQTNLEL YYL 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 4.501 4.480 0.035 0.000 0.000 1 M C 0.000 176.325 176.300 0.042 0.000 0.000 1 M CA 0.000 55.320 55.300 0.033 0.000 0.000 1 M CB 0.000 32.616 32.600 0.026 0.000 0.000 2 I N -1.429 119.172 120.570 0.051 0.000 3.002 2 I HA 0.585 4.790 4.170 0.057 0.000 0.310 2 I C -1.769 174.389 176.117 0.068 0.000 1.087 2 I CA -1.909 59.428 61.300 0.061 0.000 1.017 2 I CB 4.555 42.595 38.000 0.066 0.000 1.226 2 I HN 0.940 9.183 8.210 0.054 0.000 0.443 3 E N 2.103 122.343 120.200 0.067 0.000 2.145 3 E HA 0.330 4.722 4.350 0.071 0.000 0.262 3 E C -1.317 175.332 176.600 0.083 0.000 0.883 3 E CA -1.233 55.207 56.400 0.067 0.000 0.748 3 E CB 1.836 31.563 29.700 0.046 0.000 1.140 3 E HN 0.158 8.556 8.360 0.064 0.000 0.417 4 V N 3.482 123.467 119.914 0.119 0.000 2.769 4 V HA 0.591 4.762 4.120 0.086 0.000 0.312 4 V C -2.115 174.051 176.094 0.121 0.000 1.058 4 V CA -3.433 58.941 62.300 0.124 0.000 0.952 4 V CB 2.386 34.309 31.823 0.166 0.000 1.019 4 V HN 0.480 8.755 8.190 0.142 0.000 0.445 5 V N -2.093 117.872 119.914 0.085 0.000 2.547 5 V HA 0.385 4.546 4.120 0.068 0.000 0.299 5 V C -1.448 174.687 176.094 0.069 0.000 1.040 5 V CA -1.838 60.501 62.300 0.066 0.000 0.913 5 V CB 1.673 33.517 31.823 0.035 0.000 0.992 5 V HN -0.107 8.123 8.190 0.067 0.000 0.449 6 V N 3.220 123.174 119.914 0.066 0.000 2.487 6 V HA 0.605 4.883 4.120 0.036 -0.136 0.298 6 V C -1.419 174.673 176.094 -0.004 0.000 1.028 6 V CA -1.732 60.598 62.300 0.049 0.000 0.860 6 V CB 1.630 33.516 31.823 0.105 0.000 0.991 6 V HN 0.521 8.746 8.190 0.058 0.000 0.427 7 N N 5.586 124.259 118.700 -0.045 0.000 2.443 7 N HA 0.359 5.204 4.740 -0.060 -0.141 0.269 7 N C -1.338 174.073 175.510 -0.165 0.000 0.985 7 N CA -1.595 51.408 53.050 -0.079 0.000 0.921 7 N CB 2.211 40.659 38.487 -0.065 0.000 1.195 7 N HN 0.532 8.883 8.380 -0.048 0.000 0.492 8 D N 3.676 123.955 120.400 -0.201 0.000 2.302 8 D HA 0.135 4.612 4.640 -0.509 -0.143 0.248 8 D C 0.345 176.424 176.300 -0.369 0.000 1.094 8 D CA 0.265 54.035 54.000 -0.385 0.000 0.897 8 D CB 2.623 43.181 40.800 -0.403 0.000 1.200 8 D HN 0.467 8.630 8.370 -0.132 0.127 0.429 9 R N 5.445 125.599 120.500 -0.577 0.000 2.120 9 R HA -0.175 4.011 4.340 -0.257 0.000 0.234 9 R C 2.022 178.191 176.300 -0.218 0.000 1.123 9 R CA 2.071 57.939 56.100 -0.387 0.000 0.975 9 R CB -0.053 29.952 30.300 -0.492 0.000 0.866 9 R HN 0.009 7.783 8.270 -0.935 -0.065 0.446 10 L N -2.661 118.430 121.223 -0.219 0.000 2.017 10 L HA -0.191 4.136 4.340 -0.022 0.000 0.208 10 L C 0.678 177.531 176.870 -0.028 0.000 1.073 10 L CA 1.736 56.543 54.840 -0.055 0.000 0.745 10 L CB 0.672 42.754 42.059 0.038 0.000 0.894 10 L HN -0.455 7.822 8.230 -0.367 -0.268 0.432 11 G N -3.951 104.825 108.800 -0.040 0.000 2.927 11 G HA2 -0.106 3.833 3.960 -0.034 0.000 0.234 11 G HA3 -0.106 3.856 3.960 0.004 0.000 0.234 11 G C -1.663 173.246 174.900 0.015 0.000 3.444 11 G CA -0.535 44.557 45.100 -0.014 0.000 0.715 11 G HN -0.536 7.703 8.290 -0.084 0.000 0.422 12 K N 1.189 121.585 120.400 -0.006 0.000 2.716 12 K HA 0.248 4.593 4.320 0.042 0.000 0.249 12 K C -1.626 174.974 176.600 -0.000 0.000 1.004 12 K CA -0.234 56.074 56.287 0.035 0.000 0.968 12 K CB 2.356 34.940 32.500 0.140 0.000 1.214 12 K HN -0.652 7.563 8.250 -0.058 0.000 0.476 13 K N 6.191 126.592 120.400 0.001 0.000 2.299 13 K HA 0.449 4.937 4.320 -0.014 -0.177 0.268 13 K C -0.563 176.042 176.600 0.008 0.000 1.075 13 K CA -0.458 55.827 56.287 -0.004 0.000 0.936 13 K CB -0.010 32.485 32.500 -0.007 0.000 1.228 13 K HN 0.223 8.477 8.250 0.007 0.000 0.454 14 V N 4.307 124.230 119.914 0.014 0.000 2.680 14 V HA 0.249 4.375 4.120 0.010 0.000 0.309 14 V C -1.541 174.564 176.094 0.018 0.000 1.052 14 V CA -1.373 60.937 62.300 0.015 0.000 0.908 14 V CB 3.720 35.555 31.823 0.020 0.000 1.001 14 V HN 0.596 8.794 8.190 0.013 0.000 0.431 15 R N 6.176 126.682 120.500 0.011 0.000 2.540 15 R HA 0.422 4.878 4.340 0.040 -0.092 0.287 15 R C -1.221 175.076 176.300 -0.005 0.000 0.980 15 R CA -1.046 55.066 56.100 0.019 0.000 0.966 15 R CB 1.851 32.161 30.300 0.017 0.000 1.106 15 R HN 0.237 8.510 8.270 0.004 0.000 0.480 16 V N -0.189 119.727 119.914 0.004 0.000 2.969 16 V HA 0.299 4.376 4.120 -0.073 0.000 0.304 16 V C -2.724 173.363 176.094 -0.011 0.000 1.192 16 V CA -1.490 60.768 62.300 -0.071 0.000 0.962 16 V CB 4.855 36.531 31.823 -0.245 0.000 1.045 16 V HN 0.574 8.832 8.190 0.055 -0.035 0.428 17 K N 5.550 125.934 120.400 -0.027 0.000 2.118 17 K HA 0.783 5.261 4.320 0.075 -0.113 0.254 17 K C -0.834 175.786 176.600 0.034 0.000 0.961 17 K CA -1.272 55.033 56.287 0.029 0.000 0.876 17 K CB 1.696 34.205 32.500 0.016 0.000 1.077 17 K HN 0.079 8.294 8.250 -0.059 0.000 0.440 18 C N -2.195 117.165 119.300 0.099 0.000 3.133 18 C HA 0.386 4.887 4.460 0.067 0.000 0.370 18 C C -2.370 172.676 174.990 0.094 0.000 2.940 18 C CA -2.236 56.854 59.018 0.121 0.000 1.183 18 C CB 2.088 30.008 27.740 0.301 0.000 3.321 18 C HN 0.506 8.798 8.230 0.105 0.000 0.419 19 L N -1.197 120.079 121.223 0.090 0.000 2.393 19 L HA 0.223 4.584 4.340 0.036 0.000 0.260 19 L C 0.862 177.736 176.870 0.007 0.000 1.002 19 L CA -0.906 53.959 54.840 0.041 0.000 0.818 19 L CB 3.349 45.428 42.059 0.033 0.000 1.369 19 L HN -0.080 8.223 8.230 0.122 0.000 0.412 20 A N 1.529 124.323 122.820 -0.044 0.000 1.972 20 A HA -0.193 4.136 4.320 -0.178 -0.115 0.219 20 A C 0.726 178.265 177.584 -0.074 0.000 1.169 20 A CA 2.726 54.684 52.037 -0.132 0.000 0.635 20 A CB -0.191 18.679 19.000 -0.216 0.000 0.810 20 A HN 0.479 8.612 8.150 -0.028 0.000 0.446 21 E N -5.850 114.332 120.200 -0.030 0.000 2.371 21 E HA -0.169 4.168 4.350 -0.023 0.000 0.194 21 E C 0.141 176.744 176.600 0.005 0.000 1.012 21 E CA 0.156 56.548 56.400 -0.013 0.000 0.860 21 E CB -0.582 29.117 29.700 -0.001 0.000 0.811 21 E HN 0.237 8.567 8.360 -0.018 0.020 0.502 22 D N 1.078 121.491 120.400 0.022 0.000 2.423 22 D HA -0.117 4.550 4.640 0.044 0.000 0.238 22 D C -0.781 175.554 176.300 0.058 0.000 1.142 22 D CA 1.087 55.119 54.000 0.052 0.000 0.884 22 D CB 1.046 41.901 40.800 0.092 0.000 1.199 22 D HN -0.565 7.639 8.370 0.019 0.177 0.438 23 S N 1.280 117.020 115.700 0.066 0.000 2.652 23 S HA 0.016 4.591 4.470 0.058 -0.070 0.270 23 S C 1.364 176.031 174.600 0.112 0.000 1.243 23 S CA -0.487 57.754 58.200 0.068 0.000 0.999 23 S CB 1.316 64.543 63.200 0.045 0.000 0.973 23 S HN -0.005 8.342 8.310 0.061 0.000 0.544 24 V N 3.436 123.416 119.914 0.110 0.000 2.490 24 V HA -0.272 3.921 4.120 0.121 0.000 0.250 24 V C 1.504 177.684 176.094 0.143 0.000 1.061 24 V CA 2.687 65.059 62.300 0.121 0.000 1.064 24 V CB -0.706 31.172 31.823 0.092 0.000 0.670 24 V HN 0.005 8.263 8.190 0.113 0.000 0.461 25 G N -1.312 107.531 108.800 0.071 0.000 2.433 25 G HA2 -0.431 3.544 3.960 0.025 0.000 0.216 25 G HA3 -0.431 3.519 3.960 -0.016 0.000 0.216 25 G C 0.781 175.717 174.900 0.060 0.000 1.186 25 G CA 2.552 47.670 45.100 0.031 0.000 0.779 25 G HN -0.419 7.884 8.290 0.050 0.018 0.543 26 D N 1.428 121.870 120.400 0.070 0.000 2.178 26 D HA -0.239 4.417 4.640 0.026 0.000 0.202 26 D C 1.612 177.959 176.300 0.079 0.000 0.974 26 D CA 3.168 57.202 54.000 0.058 0.000 0.841 26 D CB 0.107 40.940 40.800 0.055 0.000 0.953 26 D HN -0.377 8.033 8.370 0.068 0.000 0.478 27 F N 0.971 120.920 119.950 -0.002 0.000 2.134 27 F HA -0.479 4.048 4.527 -0.000 0.000 0.299 27 F C 1.249 177.049 175.800 0.000 0.000 1.097 27 F CA 3.821 61.821 58.000 -0.000 0.000 1.264 27 F CB 0.373 39.374 39.000 0.001 0.000 1.001 27 F HN -0.165 8.199 8.300 0.271 0.098 0.479 28 K N -1.852 118.659 120.400 0.186 0.000 2.211 28 K HA -0.379 3.999 4.320 0.097 0.000 0.203 28 K C 2.548 179.137 176.600 -0.019 0.000 1.050 28 K CA 3.484 59.825 56.287 0.088 0.000 0.945 28 K CB -0.346 32.224 32.500 0.117 0.000 0.732 28 K HN 0.286 8.691 8.250 0.258 0.000 0.451 29 K N -0.176 120.210 120.400 -0.024 0.000 2.057 29 K HA -0.256 4.049 4.320 -0.025 0.000 0.206 29 K C 2.571 179.122 176.600 -0.082 0.000 1.050 29 K CA 3.222 59.486 56.287 -0.038 0.000 0.935 29 K CB -0.026 32.460 32.500 -0.023 0.000 0.715 29 K HN -0.563 7.569 8.250 0.006 0.122 0.439 30 V N -0.533 119.297 119.914 -0.139 0.000 2.379 30 V HA -0.342 3.708 4.120 -0.117 0.000 0.245 30 V C 2.152 178.121 176.094 -0.209 0.000 1.044 30 V CA 3.390 65.585 62.300 -0.174 0.000 1.036 30 V CB -0.311 31.377 31.823 -0.225 0.000 0.664 30 V HN -0.400 7.703 8.190 -0.145 0.000 0.453 31 L N -0.435 120.605 121.223 -0.304 0.000 2.093 31 L HA -0.303 3.899 4.340 -0.230 0.000 0.208 31 L C 1.234 178.046 176.870 -0.097 0.000 1.085 31 L CA 2.807 57.505 54.840 -0.236 0.000 0.755 31 L CB -0.364 41.529 42.059 -0.277 0.000 0.904 31 L HN -0.103 7.893 8.230 -0.391 0.000 0.435 32 S N -1.523 114.137 115.700 -0.067 0.000 2.420 32 S HA -0.339 4.131 4.470 0.001 0.000 0.237 32 S C 2.198 176.777 174.600 -0.035 0.000 1.023 32 S CA 3.261 61.446 58.200 -0.025 0.000 0.991 32 S CB -0.489 62.702 63.200 -0.016 0.000 0.792 32 S HN 0.064 8.214 8.310 -0.084 0.110 0.488 33 L N -0.815 120.377 121.223 -0.051 0.000 2.093 33 L HA -0.287 4.032 4.340 -0.036 0.000 0.208 33 L C 1.280 178.127 176.870 -0.039 0.000 1.085 33 L CA 2.346 57.160 54.840 -0.044 0.000 0.755 33 L CB 0.008 42.037 42.059 -0.050 0.000 0.904 33 L HN -0.680 7.376 8.230 -0.069 0.132 0.435 34 Q N -2.734 117.040 119.800 -0.044 0.000 2.061 34 Q HA -0.198 4.124 4.340 -0.030 0.000 0.195 34 Q C 2.065 178.054 176.000 -0.019 0.000 0.967 34 Q CA 2.109 57.893 55.803 -0.032 0.000 0.829 34 Q CB 0.861 29.576 28.738 -0.037 0.000 0.900 34 Q HN -0.579 7.557 8.270 -0.059 0.099 0.450 35 I N -7.742 112.824 120.570 -0.007 0.000 2.617 35 I HA -0.072 4.105 4.170 0.011 0.000 0.256 35 I C 0.900 176.998 176.117 -0.030 0.000 1.167 35 I CA 0.262 61.567 61.300 0.009 0.000 1.469 35 I CB 0.337 38.383 38.000 0.077 0.000 1.098 35 I HN -0.482 7.721 8.210 -0.011 0.000 0.436 36 G N 1.340 110.122 108.800 -0.031 0.000 2.298 36 G HA2 -0.264 3.757 3.960 -0.036 0.000 0.287 36 G HA3 -0.264 3.666 3.960 -0.050 0.000 0.287 36 G C 0.058 174.918 174.900 -0.066 0.000 1.075 36 G CA 0.652 45.725 45.100 -0.045 0.000 0.960 36 G HN 0.190 8.333 8.290 -0.023 0.134 0.502 37 T N -1.425 113.102 114.554 -0.044 0.000 3.040 37 T HA -0.083 4.197 4.350 -0.117 0.000 0.266 37 T C -0.949 173.748 174.700 -0.005 0.000 1.005 37 T CA -0.414 61.652 62.100 -0.056 0.000 0.906 37 T CB 1.112 69.976 68.868 -0.008 0.000 1.082 37 T HN -0.436 7.794 8.240 -0.016 0.000 0.531 38 Q N -1.697 118.101 119.800 -0.003 0.000 3.243 38 Q HA -0.332 4.007 4.340 -0.002 0.000 0.024 38 Q C -2.017 173.998 176.000 0.025 0.000 1.715 38 Q CA 0.835 56.641 55.803 0.005 0.000 0.236 38 Q CB -0.505 28.235 28.738 0.003 0.000 0.647 38 Q HN -0.587 7.675 8.270 -0.012 0.000 0.322 39 P HA 0.024 4.468 4.420 0.039 0.000 0.237 39 P C -0.637 176.684 177.300 0.035 0.000 1.178 39 P CA 1.582 64.699 63.100 0.028 0.000 0.766 39 P CB -0.082 31.626 31.700 0.014 0.000 0.876 40 N N -4.301 114.419 118.700 0.033 0.000 2.325 40 N HA 0.018 4.780 4.740 0.036 0.000 0.182 40 N C -0.143 175.398 175.510 0.052 0.000 1.088 40 N CA 1.431 54.503 53.050 0.037 0.000 0.879 40 N CB 0.144 38.647 38.487 0.027 0.000 0.983 40 N HN 0.097 8.431 8.380 0.027 0.062 0.471 41 K N -0.958 119.481 120.400 0.065 0.000 2.478 41 K HA 0.198 4.648 4.320 0.092 -0.074 0.205 41 K C -2.067 174.634 176.600 0.169 0.000 1.033 41 K CA -0.788 55.557 56.287 0.097 0.000 1.091 41 K CB 0.878 33.418 32.500 0.068 0.000 0.844 41 K HN -0.688 7.448 8.250 0.057 0.148 0.507 42 I N 0.082 120.738 120.570 0.144 0.000 2.404 42 I HA 0.287 4.729 4.170 0.261 -0.116 0.293 42 I C -1.468 174.723 176.117 0.124 0.000 0.992 42 I CA -0.823 60.582 61.300 0.175 0.000 1.149 42 I CB 2.892 40.980 38.000 0.148 0.000 1.315 42 I HN -0.716 7.496 8.210 0.104 0.061 0.446 43 V N 6.448 126.432 119.914 0.117 0.000 2.443 43 V HA 0.287 4.441 4.120 0.056 0.000 0.293 43 V C -1.899 174.235 176.094 0.067 0.000 1.021 43 V CA -1.849 60.500 62.300 0.081 0.000 0.848 43 V CB 1.667 33.541 31.823 0.085 0.000 0.998 43 V HN 0.627 8.891 8.190 0.124 0.000 0.424 44 L N 6.984 128.216 121.223 0.015 0.000 2.343 44 L HA 0.505 5.042 4.340 -0.002 -0.199 0.275 44 L C -0.873 175.943 176.870 -0.090 0.000 1.056 44 L CA -1.018 53.800 54.840 -0.035 0.000 0.804 44 L CB 2.124 44.128 42.059 -0.091 0.000 1.203 44 L HN 0.647 8.875 8.230 -0.002 0.000 0.440 45 Q N -0.376 119.377 119.800 -0.078 0.000 2.375 45 Q HA 0.848 5.355 4.340 -0.127 -0.243 0.271 45 Q C -1.184 174.744 176.000 -0.121 0.000 1.074 45 Q CA -2.001 53.752 55.803 -0.083 0.000 0.808 45 Q CB 3.677 32.431 28.738 0.027 0.000 1.327 45 Q HN 0.238 8.376 8.270 -0.062 0.096 0.441 46 K N 3.856 124.172 120.400 -0.140 0.000 2.579 46 K HA 0.212 4.479 4.320 -0.088 0.000 0.225 46 K C 0.026 176.602 176.600 -0.040 0.000 0.992 46 K CA -0.633 55.592 56.287 -0.103 0.000 1.018 46 K CB 0.902 33.316 32.500 -0.143 0.000 1.249 46 K HN 0.313 8.360 8.250 -0.151 0.112 0.489 47 G N 4.967 113.754 108.800 -0.022 0.000 2.333 47 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.296 47 G HA3 -0.244 3.720 3.960 0.006 0.000 0.296 47 G C 0.344 175.245 174.900 0.001 0.000 1.059 47 G CA -0.096 45.003 45.100 -0.002 0.000 1.050 47 G HN 0.326 8.600 8.290 -0.027 0.000 0.508 48 G N -2.409 106.391 108.800 -0.001 0.000 2.298 48 G HA2 -0.230 3.735 3.960 0.008 0.000 0.287 48 G HA3 -0.230 3.734 3.960 0.006 0.000 0.287 48 G C -1.350 173.547 174.900 -0.006 0.000 1.075 48 G CA -0.282 44.820 45.100 0.002 0.000 0.960 48 G HN -0.067 8.222 8.290 -0.002 0.000 0.502 49 S N -1.193 114.492 115.700 -0.024 0.000 2.572 49 S HA 0.112 4.577 4.470 -0.010 0.000 0.274 49 S C -1.704 172.838 174.600 -0.097 0.000 1.150 49 S CA -1.095 57.087 58.200 -0.031 0.000 0.944 49 S CB 1.462 64.666 63.200 0.006 0.000 1.071 49 S HN -0.430 7.859 8.310 -0.035 0.000 0.479 50 V N 6.620 126.488 119.914 -0.078 0.000 2.508 50 V HA 0.139 4.494 4.120 -0.122 -0.308 0.281 50 V C -1.161 174.799 176.094 -0.223 0.000 1.041 50 V CA -0.814 61.418 62.300 -0.114 0.000 1.016 50 V CB 0.695 32.485 31.823 -0.054 0.000 0.984 50 V HN 0.252 8.422 8.190 -0.033 0.000 0.478 51 L N 9.157 130.164 121.223 -0.359 0.000 2.312 51 L HA 0.158 3.822 4.340 -1.127 0.000 0.281 51 L C -1.166 175.626 176.870 -0.129 0.000 1.070 51 L CA -0.613 53.858 54.840 -0.615 0.000 0.805 51 L CB 0.205 41.827 42.059 -0.729 0.000 1.174 51 L HN 0.641 8.711 8.230 -0.267 0.000 0.434 52 K N 1.192 121.656 120.400 0.108 0.000 2.318 52 K HA 0.301 4.667 4.320 0.076 0.000 0.249 52 K C 0.383 177.061 176.600 0.130 0.000 0.942 52 K CA -1.593 54.779 56.287 0.141 0.000 0.808 52 K CB 3.568 36.198 32.500 0.216 0.000 1.189 52 K HN -0.356 8.095 8.250 0.335 0.000 0.428 53 D N 2.826 123.232 120.400 0.010 0.000 2.178 53 D HA -0.321 4.334 4.640 0.009 -0.009 0.201 53 D C 0.581 176.816 176.300 -0.109 0.000 0.980 53 D CA 3.161 57.117 54.000 -0.073 0.000 0.842 53 D CB -0.298 40.394 40.800 -0.180 0.000 0.948 53 D HN 0.527 8.892 8.370 -0.008 0.000 0.472 54 H N -0.677 118.436 119.070 0.071 0.000 2.489 54 H HA -0.073 4.505 4.556 0.037 0.000 0.293 54 H C -0.211 175.139 175.328 0.037 0.000 1.066 54 H CA 1.267 57.343 56.048 0.047 0.000 1.305 54 H CB -0.077 29.708 29.762 0.038 0.000 1.386 54 H HN -0.119 8.075 8.280 -0.108 0.022 0.551 55 I N -1.354 119.310 120.570 0.157 0.000 2.460 55 I HA 0.020 4.189 4.170 -0.003 0.000 0.298 55 I C -1.414 174.732 176.117 0.048 0.000 0.989 55 I CA -0.756 60.570 61.300 0.043 0.000 1.173 55 I CB 2.085 40.048 38.000 -0.062 0.000 1.338 55 I HN -0.535 7.634 8.210 0.196 0.159 0.456 56 S N 3.454 119.135 115.700 -0.033 0.000 2.617 56 S HA 0.187 4.679 4.470 0.036 0.000 0.269 56 S C 1.362 175.966 174.600 0.007 0.000 1.292 56 S CA -0.753 57.446 58.200 -0.003 0.000 1.010 56 S CB 1.046 64.230 63.200 -0.026 0.000 0.944 56 S HN -0.247 8.152 8.310 -0.079 -0.137 0.536 57 L N 2.973 124.217 121.223 0.036 0.000 2.083 57 L HA -0.316 4.120 4.340 0.160 0.000 0.209 57 L C 1.901 178.752 176.870 -0.031 0.000 1.083 57 L CA 3.425 58.285 54.840 0.033 0.000 0.752 57 L CB -0.115 41.913 42.059 -0.053 0.000 0.899 57 L HN 0.551 8.798 8.230 0.029 0.000 0.433 58 E N -1.654 118.501 120.200 -0.074 0.000 2.118 58 E HA -0.403 3.858 4.350 -0.147 0.000 0.195 58 E C 2.022 178.569 176.600 -0.089 0.000 0.992 58 E CA 2.851 59.193 56.400 -0.097 0.000 0.804 58 E CB -0.796 28.862 29.700 -0.070 0.000 0.741 58 E HN -0.209 8.101 8.360 -0.058 0.015 0.458 59 D N -0.876 119.433 120.400 -0.152 0.000 2.097 59 D HA -0.216 4.325 4.640 -0.165 0.000 0.195 59 D C 1.804 177.948 176.300 -0.261 0.000 0.989 59 D CA 3.097 56.946 54.000 -0.252 0.000 0.827 59 D CB 0.035 40.582 40.800 -0.422 0.000 0.966 59 D HN -0.643 7.524 8.370 -0.150 0.114 0.456 60 Y N -2.153 118.120 120.300 -0.044 0.000 2.509 60 Y HA -0.139 4.393 4.550 -0.030 0.000 0.293 60 Y C 0.161 176.040 175.900 -0.036 0.000 1.133 60 Y CA 1.594 59.666 58.100 -0.046 0.000 1.283 60 Y CB 0.357 38.772 38.460 -0.076 0.000 1.001 60 Y HN -0.825 7.314 8.280 -0.236 0.000 0.555 61 E N -3.963 116.281 120.200 0.072 0.000 2.379 61 E HA -0.326 4.054 4.350 0.050 0.000 0.206 61 E C -1.597 175.030 176.600 0.046 0.000 1.297 61 E CA 0.612 57.060 56.400 0.079 0.000 0.676 61 E CB -2.179 27.602 29.700 0.136 0.000 1.164 61 E HN -0.434 7.760 8.360 0.016 0.176 0.402 62 V N 1.820 121.656 119.914 -0.131 0.000 2.347 62 V HA 0.115 4.214 4.120 -0.034 0.000 0.280 62 V C -1.234 174.671 176.094 -0.316 0.000 1.021 62 V CA -0.487 61.728 62.300 -0.140 0.000 0.847 62 V CB 1.305 33.029 31.823 -0.164 0.000 0.990 62 V HN -0.592 7.481 8.190 -0.194 0.000 0.444 63 H N 6.753 125.826 119.070 0.004 0.000 2.995 63 H HA 0.289 4.856 4.556 0.019 0.000 0.305 63 H C -1.683 173.659 175.328 0.022 0.000 1.510 63 H CA -2.034 54.023 56.048 0.015 0.000 1.376 63 H CB 3.419 33.188 29.762 0.012 0.000 1.918 63 H HN 0.125 8.483 8.280 0.130 0.000 0.709 64 D N -1.778 118.728 120.400 0.177 0.000 2.399 64 D HA -0.321 4.371 4.640 0.087 0.000 0.241 64 D C -0.457 175.893 176.300 0.084 0.000 1.133 64 D CA 1.562 55.623 54.000 0.102 0.000 0.890 64 D CB 0.377 41.227 40.800 0.083 0.000 1.201 64 D HN 0.029 8.538 8.370 0.231 0.000 0.432 65 Q N -3.587 116.252 119.800 0.064 0.000 2.475 65 Q HA -0.482 3.925 4.340 0.044 -0.040 0.280 65 Q C -1.422 174.607 176.000 0.048 0.000 1.234 65 Q CA 1.285 57.117 55.803 0.049 0.000 0.873 65 Q CB -2.897 25.864 28.738 0.038 0.000 1.256 65 Q HN 0.431 8.645 8.270 0.064 0.095 0.475 66 T N -0.495 114.092 114.554 0.055 0.000 2.943 66 T HA 0.032 4.407 4.350 0.042 0.000 0.284 66 T C -1.065 173.651 174.700 0.027 0.000 1.015 66 T CA -1.576 60.550 62.100 0.044 0.000 1.042 66 T CB 2.073 70.972 68.868 0.051 0.000 1.055 66 T HN -0.667 7.600 8.240 0.062 0.011 0.500 67 N N 3.869 122.577 118.700 0.014 0.000 2.421 67 N HA 0.167 4.913 4.740 0.011 0.000 0.285 67 N C -1.637 173.864 175.510 -0.017 0.000 1.027 67 N CA -0.009 53.042 53.050 0.003 0.000 0.918 67 N CB 1.683 40.170 38.487 -0.001 0.000 1.152 67 N HN 0.216 8.605 8.380 0.015 0.000 0.485 68 L N 3.809 125.021 121.223 -0.018 0.000 2.354 68 L HA 0.465 4.764 4.340 -0.069 0.000 0.264 68 L C -2.045 174.801 176.870 -0.041 0.000 1.008 68 L CA -0.866 53.945 54.840 -0.047 0.000 0.819 68 L CB 5.003 47.025 42.059 -0.062 0.000 1.339 68 L HN 0.727 8.957 8.230 0.001 0.000 0.420 69 E N 0.509 120.674 120.200 -0.058 0.000 2.222 69 E HA 0.490 5.065 4.350 -0.096 -0.282 0.272 69 E C -1.652 174.894 176.600 -0.090 0.000 0.982 69 E CA -1.782 54.570 56.400 -0.080 0.000 0.842 69 E CB 3.764 33.430 29.700 -0.056 0.000 1.144 69 E HN 0.104 8.422 8.360 -0.069 0.000 0.397 70 L N 2.534 123.640 121.223 -0.195 0.000 2.354 70 L HA 0.526 4.930 4.340 -0.095 -0.121 0.269 70 L C -2.303 174.288 176.870 -0.466 0.000 1.005 70 L CA -1.307 53.397 54.840 -0.227 0.000 0.819 70 L CB 4.310 46.237 42.059 -0.220 0.000 1.311 70 L HN 0.285 8.266 8.230 -0.266 0.089 0.423 71 Y N -0.084 120.013 120.300 -0.339 0.000 2.544 71 Y HA 0.199 4.507 4.550 -0.482 -0.047 0.342 71 Y C -2.111 173.579 175.900 -0.350 0.000 1.062 71 Y CA -0.880 56.996 58.100 -0.375 0.000 1.023 71 Y CB 4.976 43.337 38.460 -0.164 0.000 1.308 71 Y HN 0.085 8.290 8.280 -0.124 0.000 0.457 72 Y N 1.374 121.819 120.300 0.242 0.000 2.417 72 Y HA 0.580 5.379 4.550 0.097 -0.191 0.336 72 Y C -0.633 175.332 175.900 0.108 0.000 0.961 72 Y CA -1.261 56.915 58.100 0.126 0.000 1.215 72 Y CB 0.033 38.542 38.460 0.081 0.000 1.120 72 Y HN 0.374 8.709 8.280 0.092 0.000 0.499 73 L N 0.000 121.358 121.223 0.225 0.000 2.949 73 L HA 0.000 4.409 4.340 0.115 0.000 0.249 73 L CA 0.000 54.912 54.840 0.120 0.000 0.813 73 L CB 0.000 42.095 42.059 0.059 0.000 0.961 73 L HN 0.000 8.276 8.230 0.237 0.096 0.502