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 1f71_6_A DATA FIRST_RESID 82 DATA SEQUENCE EEEIREAFRV FDKDGNGYIS AAELRHVMTN LGEKLTDEEV DEMIREADID DATA SEQUENCE GDGQVNYEEF VQMMTAK 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 82 E HA 0.000 4.384 4.350 0.057 0.000 0.291 82 E C 0.000 176.635 176.600 0.059 0.000 1.382 82 E CA 0.000 56.429 56.400 0.049 0.000 0.976 82 E CB 0.000 29.726 29.700 0.044 0.000 0.812 83 E N 0.843 121.072 120.200 0.048 0.000 2.171 83 E HA -0.261 4.129 4.350 0.066 0.000 0.197 83 E C 1.955 178.585 176.600 0.050 0.000 0.997 83 E CA 2.621 59.052 56.400 0.052 0.000 0.810 83 E CB -0.623 29.100 29.700 0.038 0.000 0.738 83 E HN 0.294 8.677 8.360 0.039 0.000 0.467 84 E N -1.179 119.042 120.200 0.035 0.000 2.051 84 E HA -0.243 4.115 4.350 0.013 0.000 0.192 84 E C 2.505 179.118 176.600 0.021 0.000 0.991 84 E CA 2.692 59.103 56.400 0.018 0.000 0.799 84 E CB -0.797 28.906 29.700 0.005 0.000 0.748 84 E HN 0.478 8.828 8.360 0.032 0.029 0.449 85 I N -0.547 120.052 120.570 0.047 0.000 2.226 85 I HA -0.480 3.674 4.170 -0.026 0.000 0.245 85 I C 1.717 177.944 176.117 0.184 0.000 1.100 85 I CA 3.991 65.338 61.300 0.078 0.000 1.374 85 I CB -0.394 37.697 38.000 0.152 0.000 1.057 85 I HN -0.461 7.700 8.210 0.053 0.081 0.413 86 R N -0.479 120.133 120.500 0.188 0.000 2.092 86 R HA -0.360 4.190 4.340 0.350 0.000 0.231 86 R C 1.876 178.252 176.300 0.127 0.000 1.119 86 R CA 3.741 59.973 56.100 0.219 0.000 0.970 86 R CB -0.135 30.266 30.300 0.168 0.000 0.864 86 R HN -0.390 7.882 8.270 0.140 0.082 0.440 87 E N -0.046 120.195 120.200 0.069 0.000 2.152 87 E HA -0.246 4.125 4.350 0.036 0.000 0.192 87 E C 1.959 178.565 176.600 0.012 0.000 0.983 87 E CA 2.927 59.346 56.400 0.033 0.000 0.818 87 E CB -0.178 29.534 29.700 0.020 0.000 0.758 87 E HN 0.272 8.488 8.360 0.063 0.181 0.467 88 A N -0.009 122.800 122.820 -0.018 0.000 1.858 88 A HA -0.252 4.078 4.320 0.017 0.000 0.216 88 A C 2.164 179.744 177.584 -0.006 0.000 1.190 88 A CA 3.050 55.060 52.037 -0.045 0.000 0.617 88 A CB -0.907 17.973 19.000 -0.200 0.000 0.827 88 A HN -0.011 8.117 8.150 -0.019 0.011 0.443 89 F N -2.181 117.737 119.950 -0.053 0.000 2.154 89 F HA -0.403 4.049 4.527 -0.125 0.000 0.301 89 F C 2.814 178.438 175.800 -0.294 0.000 1.087 89 F CA 3.791 61.644 58.000 -0.245 0.000 1.274 89 F CB -0.410 38.283 39.000 -0.510 0.000 1.009 89 F HN -0.420 7.821 8.300 -0.099 0.000 0.485 90 R N -0.094 120.372 120.500 -0.057 0.000 2.096 90 R HA -0.393 3.886 4.340 -0.102 0.000 0.235 90 R C 2.360 178.646 176.300 -0.023 0.000 1.127 90 R CA 3.422 59.490 56.100 -0.054 0.000 0.968 90 R CB -0.204 30.094 30.300 -0.003 0.000 0.861 90 R HN 0.021 8.091 8.270 -0.001 0.199 0.440 91 V N -1.708 118.196 119.914 -0.016 0.000 2.688 91 V HA -0.306 3.735 4.120 -0.132 0.000 0.256 91 V C 0.215 176.128 176.094 -0.303 0.000 1.084 91 V CA 3.226 65.444 62.300 -0.136 0.000 1.103 91 V CB 0.001 31.742 31.823 -0.137 0.000 0.688 91 V HN 0.341 8.323 8.190 0.017 0.218 0.480 92 F N -3.491 116.417 119.950 -0.069 0.000 2.639 92 F HA 0.027 4.550 4.527 -0.007 0.000 0.300 92 F C -0.849 174.948 175.800 -0.005 0.000 1.109 92 F CA -0.046 57.939 58.000 -0.026 0.000 1.335 92 F CB 0.835 39.826 39.000 -0.016 0.000 1.014 92 F HN -0.752 7.482 8.300 0.200 0.186 0.537 93 D N 0.499 120.933 120.400 0.057 0.000 2.346 93 D HA 0.261 4.975 4.640 0.122 0.000 0.255 93 D C 0.260 176.586 176.300 0.043 0.000 1.276 93 D CA -1.451 52.596 54.000 0.080 0.000 0.941 93 D CB -0.344 40.508 40.800 0.086 0.000 1.199 93 D HN -0.117 8.041 8.370 -0.001 0.212 0.537 94 K N 5.329 125.748 120.400 0.031 0.000 2.280 94 K HA -0.178 4.133 4.320 -0.015 0.000 0.202 94 K C 0.212 176.831 176.600 0.032 0.000 1.047 94 K CA 2.295 58.588 56.287 0.010 0.000 0.942 94 K CB -0.156 32.346 32.500 0.003 0.000 0.739 94 K HN 0.389 8.663 8.250 0.039 0.000 0.457 95 D N -2.973 117.464 120.400 0.062 0.000 2.340 95 D HA 0.165 4.835 4.640 0.051 0.000 0.217 95 D C -0.478 175.872 176.300 0.085 0.000 1.081 95 D CA -0.498 53.544 54.000 0.069 0.000 0.842 95 D CB -0.256 40.593 40.800 0.082 0.000 0.934 95 D HN -0.688 7.874 8.370 0.079 -0.144 0.511 96 G N -0.438 108.415 108.800 0.088 0.000 2.396 96 G HA2 -0.394 3.632 3.960 0.110 0.000 0.288 96 G HA3 -0.394 3.612 3.960 0.077 0.000 0.288 96 G C -0.707 174.272 174.900 0.132 0.000 0.926 96 G CA 1.220 46.381 45.100 0.102 0.000 1.211 96 G HN -0.325 7.857 8.290 0.075 0.153 0.496 97 N N 0.125 118.935 118.700 0.182 0.000 3.251 97 N HA 0.023 4.845 4.740 0.137 0.000 0.227 97 N C 0.204 175.828 175.510 0.189 0.000 1.084 97 N CA 0.587 53.745 53.050 0.179 0.000 1.167 97 N CB 1.661 40.262 38.487 0.191 0.000 1.548 97 N HN 0.098 9.187 8.380 0.214 -0.581 0.592 98 G N -3.500 105.440 108.800 0.234 0.000 4.452 98 G HA2 -0.002 3.827 3.960 -0.219 0.000 0.157 98 G HA3 -0.002 3.755 3.960 -0.339 0.000 0.157 98 G C -2.205 172.459 174.900 -0.393 0.000 0.823 98 G CA 0.837 45.842 45.100 -0.159 0.000 0.808 98 G HN -0.411 8.130 8.290 0.324 -0.057 0.443 99 Y N -0.268 120.126 120.300 0.156 0.000 2.393 99 Y HA 0.653 5.445 4.550 0.114 -0.174 0.341 99 Y C -0.639 175.406 175.900 0.241 0.000 0.988 99 Y CA -1.258 56.934 58.100 0.153 0.000 1.078 99 Y CB 2.624 41.127 38.460 0.070 0.000 1.203 99 Y HN -0.807 7.759 8.280 0.478 0.000 0.453 100 I N -5.348 115.447 120.570 0.375 0.000 3.074 100 I HA 0.560 4.884 4.170 0.257 0.000 0.310 100 I C -1.641 174.606 176.117 0.217 0.000 1.153 100 I CA -2.436 59.036 61.300 0.287 0.000 0.993 100 I CB 4.262 42.443 38.000 0.302 0.000 1.237 100 I HN 0.136 8.551 8.210 0.341 0.000 0.443 101 S N 0.480 116.283 115.700 0.172 0.000 2.564 101 S HA -0.011 4.529 4.470 0.118 0.000 0.278 101 S C 1.510 176.165 174.600 0.091 0.000 1.333 101 S CA -0.587 57.685 58.200 0.120 0.000 1.048 101 S CB 0.774 64.030 63.200 0.094 0.000 0.900 101 S HN 0.018 8.434 8.310 0.178 0.000 0.505 102 A N 5.153 128.009 122.820 0.060 0.000 1.948 102 A HA -0.404 3.902 4.320 -0.024 0.000 0.220 102 A C 1.025 178.598 177.584 -0.018 0.000 1.177 102 A CA 3.743 55.782 52.037 0.004 0.000 0.636 102 A CB -0.648 18.357 19.000 0.008 0.000 0.815 102 A HN 0.464 8.656 8.150 0.069 0.000 0.449 103 A N -2.608 120.216 122.820 0.008 0.000 1.902 103 A HA -0.330 3.979 4.320 -0.018 0.000 0.217 103 A C 2.204 179.790 177.584 0.004 0.000 1.181 103 A CA 3.009 55.044 52.037 -0.004 0.000 0.623 103 A CB -0.868 18.132 19.000 -0.000 0.000 0.818 103 A HN 0.150 8.302 8.150 0.025 0.014 0.443 104 E N -1.026 119.203 120.200 0.048 0.000 2.077 104 E HA -0.334 4.092 4.350 0.126 0.000 0.193 104 E C 2.285 178.810 176.600 -0.124 0.000 0.989 104 E CA 3.251 59.701 56.400 0.084 0.000 0.800 104 E CB -0.436 29.424 29.700 0.267 0.000 0.746 104 E HN -0.670 7.648 8.360 0.066 0.082 0.452 105 L N -0.023 121.180 121.223 -0.033 0.000 1.994 105 L HA -0.333 4.128 4.340 0.202 0.000 0.208 105 L C 1.284 178.071 176.870 -0.137 0.000 1.071 105 L CA 3.760 58.602 54.840 0.004 0.000 0.745 105 L CB 0.005 42.028 42.059 -0.060 0.000 0.892 105 L HN -0.038 8.104 8.230 0.016 0.097 0.431 106 R N -2.091 118.319 120.500 -0.150 0.000 2.127 106 R HA -0.432 3.807 4.340 -0.167 0.000 0.238 106 R C 2.048 178.272 176.300 -0.127 0.000 1.134 106 R CA 3.079 59.097 56.100 -0.136 0.000 0.975 106 R CB -0.605 29.645 30.300 -0.083 0.000 0.865 106 R HN 0.195 8.391 8.270 -0.125 0.000 0.447 107 H N 0.690 119.600 119.070 -0.267 0.000 2.333 107 H HA -0.095 4.343 4.556 -0.196 0.000 0.302 107 H C 2.386 177.398 175.328 -0.528 0.000 1.075 107 H CA 3.245 59.106 56.048 -0.311 0.000 1.348 107 H CB 0.024 29.639 29.762 -0.246 0.000 1.393 107 H HN -0.243 7.904 8.280 -0.057 0.099 0.509 108 V N 0.220 119.601 119.914 -0.889 0.000 2.282 108 V HA -0.555 2.822 4.120 -1.238 0.000 0.249 108 V C 2.058 177.734 176.094 -0.697 0.000 1.057 108 V CA 4.473 66.101 62.300 -1.119 0.000 1.032 108 V CB -0.540 30.426 31.823 -1.428 0.000 0.645 108 V HN 0.301 7.832 8.190 -0.801 0.178 0.447 109 M N -4.042 115.273 119.600 -0.476 0.000 2.213 109 M HA -0.374 3.952 4.480 -0.257 0.000 0.263 109 M C 1.417 177.585 176.300 -0.220 0.000 1.062 109 M CA 4.374 59.519 55.300 -0.258 0.000 1.105 109 M CB -0.299 32.240 32.600 -0.100 0.000 1.385 109 M HN -0.053 7.988 8.290 -0.416 -0.000 0.417 110 T N -2.420 111.980 114.554 -0.257 0.000 3.014 110 T HA -0.191 4.079 4.350 -0.133 0.000 0.263 110 T C 1.259 175.817 174.700 -0.236 0.000 1.078 110 T CA 2.496 64.475 62.100 -0.201 0.000 1.135 110 T CB -0.469 68.301 68.868 -0.165 0.000 0.895 110 T HN -0.762 7.165 8.240 -0.309 0.128 0.480 111 N N 1.726 120.223 118.700 -0.338 0.000 2.290 111 N HA -0.133 4.479 4.740 -0.212 0.000 0.179 111 N C 1.548 176.952 175.510 -0.177 0.000 1.016 111 N CA 1.759 54.654 53.050 -0.260 0.000 0.871 111 N CB 0.046 38.362 38.487 -0.285 0.000 0.987 111 N HN -0.519 7.596 8.380 -0.442 0.000 0.431 112 L N -2.387 118.718 121.223 -0.198 0.000 2.642 112 L HA -0.149 4.118 4.340 -0.120 0.000 0.236 112 L C 0.769 177.583 176.870 -0.093 0.000 1.169 112 L CA 0.841 55.597 54.840 -0.140 0.000 0.851 112 L CB -0.131 41.832 42.059 -0.160 0.000 0.968 112 L HN -0.592 7.479 8.230 -0.265 0.000 0.453 113 G N -2.556 106.188 108.800 -0.093 0.000 2.143 113 G HA2 -0.476 3.447 3.960 -0.060 0.000 0.248 113 G HA3 -0.476 3.453 3.960 -0.050 0.000 0.248 113 G C -0.437 174.435 174.900 -0.047 0.000 0.991 113 G CA -0.214 44.849 45.100 -0.061 0.000 0.689 113 G HN -0.600 7.484 8.290 -0.118 0.136 0.522 114 E N -0.135 120.034 120.200 -0.053 0.000 2.354 114 E HA -0.039 4.300 4.350 -0.018 0.000 0.269 114 E C 0.303 176.890 176.600 -0.022 0.000 1.036 114 E CA -0.141 56.242 56.400 -0.028 0.000 0.876 114 E CB 0.705 30.392 29.700 -0.022 0.000 1.009 114 E HN -0.453 7.826 8.360 -0.075 0.035 0.416 115 K N 4.099 124.493 120.400 -0.009 0.000 3.000 115 K HA 0.135 4.449 4.320 -0.010 0.000 0.239 115 K C -1.192 175.410 176.600 0.003 0.000 1.269 115 K CA -0.828 55.455 56.287 -0.006 0.000 1.220 115 K CB -1.668 30.830 32.500 -0.004 0.000 1.645 115 K HN 0.247 8.494 8.250 -0.005 0.000 0.423 116 L N 0.196 121.422 121.223 0.006 0.000 2.309 116 L HA 0.268 4.620 4.340 0.020 0.000 0.282 116 L C -0.469 176.410 176.870 0.014 0.000 1.036 116 L CA -0.317 54.534 54.840 0.018 0.000 0.806 116 L CB 1.298 43.377 42.059 0.034 0.000 1.220 116 L HN -0.674 7.478 8.230 -0.002 0.077 0.429 117 T N 0.805 115.370 114.554 0.018 0.000 2.868 117 T HA 0.065 4.420 4.350 0.010 0.000 0.292 117 T C 0.535 175.247 174.700 0.020 0.000 1.028 117 T CA -1.463 60.646 62.100 0.015 0.000 1.059 117 T CB 1.527 70.403 68.868 0.015 0.000 0.991 117 T HN -0.172 8.081 8.240 0.021 0.000 0.531 118 D N 1.897 122.306 120.400 0.016 0.000 2.123 118 D HA -0.340 4.309 4.640 0.016 0.000 0.196 118 D C 2.076 178.391 176.300 0.026 0.000 0.992 118 D CA 3.653 57.663 54.000 0.018 0.000 0.833 118 D CB -0.511 40.297 40.800 0.014 0.000 0.954 118 D HN 0.497 8.875 8.370 0.012 0.000 0.455 119 E N -0.677 119.538 120.200 0.024 0.000 2.031 119 E HA -0.273 4.235 4.350 0.028 -0.142 0.193 119 E C 2.333 178.955 176.600 0.037 0.000 0.994 119 E CA 3.145 59.562 56.400 0.028 0.000 0.800 119 E CB -0.397 29.316 29.700 0.022 0.000 0.752 119 E HN 0.269 8.641 8.360 0.020 0.000 0.447 120 E N -0.013 120.209 120.200 0.037 0.000 2.097 120 E HA -0.285 4.091 4.350 0.043 0.000 0.196 120 E C 2.618 179.263 176.600 0.076 0.000 1.000 120 E CA 2.850 59.279 56.400 0.048 0.000 0.804 120 E CB -0.299 29.427 29.700 0.043 0.000 0.740 120 E HN -0.783 7.596 8.360 0.031 0.000 0.454 121 V N 0.519 120.479 119.914 0.075 0.000 2.295 121 V HA -0.465 3.754 4.120 0.164 0.000 0.246 121 V C 2.019 178.181 176.094 0.114 0.000 1.049 121 V CA 4.335 66.698 62.300 0.105 0.000 1.024 121 V CB -0.148 31.705 31.823 0.050 0.000 0.648 121 V HN 0.089 8.236 8.190 0.054 0.075 0.447 122 D N -0.195 120.249 120.400 0.074 0.000 2.144 122 D HA -0.312 4.372 4.640 0.072 0.000 0.199 122 D C 2.666 179.014 176.300 0.080 0.000 0.984 122 D CA 3.772 57.813 54.000 0.069 0.000 0.834 122 D CB -0.695 40.132 40.800 0.045 0.000 0.955 122 D HN 0.110 8.330 8.370 0.056 0.183 0.465 123 E N 0.213 120.454 120.200 0.070 0.000 2.072 123 E HA -0.301 4.075 4.350 0.044 0.000 0.191 123 E C 2.636 179.278 176.600 0.070 0.000 0.985 123 E CA 2.998 59.432 56.400 0.055 0.000 0.801 123 E CB 0.048 29.771 29.700 0.039 0.000 0.750 123 E HN 0.211 8.410 8.360 0.064 0.200 0.452 124 M N -1.436 118.232 119.600 0.115 0.000 2.296 124 M HA -0.317 4.161 4.480 -0.003 0.000 0.265 124 M C 2.647 179.089 176.300 0.236 0.000 1.064 124 M CA 4.131 59.505 55.300 0.124 0.000 1.109 124 M CB 0.245 33.005 32.600 0.267 0.000 1.396 124 M HN 0.143 8.326 8.290 0.128 0.184 0.430 125 I N -0.315 120.440 120.570 0.307 0.000 2.333 125 I HA -0.480 4.000 4.170 0.516 0.000 0.246 125 I C 1.052 177.262 176.117 0.155 0.000 1.106 125 I CA 3.161 64.644 61.300 0.305 0.000 1.411 125 I CB -0.364 37.746 38.000 0.184 0.000 1.082 125 I HN 0.108 8.234 8.210 0.234 0.224 0.420 126 R N -2.789 117.769 120.500 0.097 0.000 2.096 126 R HA -0.311 4.064 4.340 0.057 0.000 0.235 126 R C 2.015 178.336 176.300 0.035 0.000 1.127 126 R CA 2.908 59.042 56.100 0.056 0.000 0.968 126 R CB 0.189 30.514 30.300 0.040 0.000 0.861 126 R HN -0.217 8.112 8.270 0.098 0.000 0.440 127 E N -3.232 116.978 120.200 0.017 0.000 2.285 127 E HA -0.135 4.206 4.350 -0.014 0.000 0.194 127 E C -0.725 175.853 176.600 -0.037 0.000 0.997 127 E CA 0.839 57.226 56.400 -0.022 0.000 0.845 127 E CB 0.592 30.261 29.700 -0.053 0.000 0.782 127 E HN -0.700 7.668 8.360 0.026 0.008 0.491 128 A N -0.651 122.159 122.820 -0.016 0.000 2.302 128 A HA 0.064 4.346 4.320 -0.064 0.000 0.285 128 A C -1.343 176.280 177.584 0.064 0.000 1.105 128 A CA -0.717 51.320 52.037 -0.000 0.000 0.816 128 A CB 1.127 20.184 19.000 0.096 0.000 1.067 128 A HN -0.978 7.042 8.150 0.027 0.146 0.489 129 D N -1.024 119.413 120.400 0.061 0.000 2.316 129 D HA -0.004 4.668 4.640 0.054 0.000 0.245 129 D C -1.644 174.713 176.300 0.094 0.000 1.171 129 D CA -0.038 54.001 54.000 0.064 0.000 0.856 129 D CB -0.357 40.471 40.800 0.047 0.000 1.090 129 D HN -0.011 8.387 8.370 0.047 0.000 0.476 130 I N 0.785 121.408 120.570 0.087 0.000 3.481 130 I HA -0.035 4.194 4.170 0.099 0.000 0.267 130 I C -0.990 175.164 176.117 0.062 0.000 1.044 130 I CA 0.622 61.977 61.300 0.090 0.000 1.902 130 I CB 1.655 39.722 38.000 0.112 0.000 1.680 130 I HN -0.666 7.588 8.210 0.074 0.000 0.426 131 D N 0.008 120.440 120.400 0.053 0.000 2.344 131 D HA -0.066 4.596 4.640 0.037 0.000 0.253 131 D C 0.653 176.973 176.300 0.033 0.000 1.255 131 D CA 1.470 55.493 54.000 0.039 0.000 0.894 131 D CB -0.273 40.547 40.800 0.033 0.000 1.067 131 D HN 0.036 8.441 8.370 0.058 0.000 0.492 132 G N 5.253 114.071 108.800 0.030 0.000 2.902 132 G HA2 -0.118 3.854 3.960 0.019 0.000 0.215 132 G HA3 -0.118 3.856 3.960 0.024 0.000 0.215 132 G C -0.765 174.148 174.900 0.022 0.000 0.976 132 G CA 0.323 45.437 45.100 0.023 0.000 0.794 132 G HN -0.171 8.137 8.290 0.031 0.000 0.557 133 D N 0.163 120.579 120.400 0.028 0.000 2.123 133 D HA 0.246 4.894 4.640 0.014 0.000 0.323 133 D C 1.309 177.625 176.300 0.026 0.000 1.075 133 D CA 0.580 54.594 54.000 0.024 0.000 0.892 133 D CB 2.853 43.673 40.800 0.033 0.000 1.716 133 D HN -0.253 8.138 8.370 0.035 0.000 0.531 134 G N 1.727 110.550 108.800 0.039 0.000 2.659 134 G HA2 -0.321 3.662 3.960 0.039 0.000 0.212 134 G HA3 -0.321 3.657 3.960 0.030 0.000 0.212 134 G C -1.638 173.300 174.900 0.063 0.000 1.226 134 G CA 0.268 45.393 45.100 0.041 0.000 0.739 134 G HN 0.037 8.354 8.290 0.044 0.000 0.528 135 Q N 1.164 121.010 119.800 0.076 0.000 2.342 135 Q HA 0.314 4.736 4.340 0.136 0.000 0.267 135 Q C -0.995 175.133 176.000 0.213 0.000 1.038 135 Q CA -0.803 55.084 55.803 0.138 0.000 0.832 135 Q CB 2.830 31.643 28.738 0.124 0.000 1.323 135 Q HN -0.335 7.916 8.270 0.053 0.051 0.448 136 V N 1.877 121.930 119.914 0.232 0.000 2.715 136 V HA 0.312 4.567 4.120 0.225 0.000 0.310 136 V C -1.000 175.169 176.094 0.125 0.000 1.054 136 V CA -2.007 60.418 62.300 0.207 0.000 0.928 136 V CB 2.945 34.862 31.823 0.157 0.000 1.007 136 V HN 0.079 8.393 8.190 0.205 0.000 0.437 137 N N 3.710 122.356 118.700 -0.090 0.000 2.402 137 N HA 0.201 4.580 4.740 -0.939 -0.202 0.252 137 N C 0.975 176.215 175.510 -0.450 0.000 1.118 137 N CA -0.984 51.689 53.050 -0.628 0.000 0.945 137 N CB 0.238 38.250 38.487 -0.792 0.000 1.147 137 N HN 0.354 8.743 8.380 0.015 0.000 0.495 138 Y N 0.703 120.820 120.300 -0.305 0.000 2.465 138 Y HA -0.319 4.007 4.550 -0.375 0.000 0.289 138 Y C 0.662 176.287 175.900 -0.458 0.000 1.150 138 Y CA 0.619 58.438 58.100 -0.468 0.000 1.293 138 Y CB -1.154 36.874 38.460 -0.720 0.000 0.977 138 Y HN -0.063 7.973 8.280 -0.407 0.000 0.556 139 E N 0.567 120.299 120.200 -0.780 0.000 2.085 139 E HA -0.481 3.746 4.350 -0.206 0.000 0.194 139 E C 2.096 178.565 176.600 -0.218 0.000 0.994 139 E CA 3.150 59.307 56.400 -0.404 0.000 0.801 139 E CB -0.511 28.915 29.700 -0.457 0.000 0.743 139 E HN 0.018 7.565 8.360 -1.284 0.043 0.453 140 E N -1.340 118.731 120.200 -0.216 0.000 2.110 140 E HA -0.252 4.168 4.350 -0.149 -0.159 0.193 140 E C 2.406 178.918 176.600 -0.147 0.000 0.988 140 E CA 2.934 59.235 56.400 -0.165 0.000 0.804 140 E CB -0.537 29.058 29.700 -0.174 0.000 0.745 140 E HN -0.673 7.521 8.360 -0.276 0.000 0.458 141 F N -0.429 119.417 119.950 -0.174 0.000 2.234 141 F HA -0.216 4.272 4.527 -0.065 0.000 0.299 141 F C 1.822 177.572 175.800 -0.083 0.000 1.087 141 F CA 4.139 62.068 58.000 -0.118 0.000 1.340 141 F CB 0.096 39.014 39.000 -0.138 0.000 1.031 141 F HN -0.705 7.610 8.300 0.042 0.010 0.500 142 V N 0.467 120.400 119.914 0.033 0.000 2.358 142 V HA -0.695 3.557 4.120 0.220 0.000 0.246 142 V C 1.751 177.884 176.094 0.065 0.000 1.047 142 V CA 4.643 67.000 62.300 0.095 0.000 1.035 142 V CB -0.193 31.675 31.823 0.075 0.000 0.658 142 V HN -0.007 8.022 8.190 -0.068 0.120 0.452 143 Q N -0.785 119.016 119.800 0.002 0.000 2.084 143 Q HA -0.317 4.026 4.340 0.004 0.000 0.202 143 Q C 3.028 179.017 176.000 -0.018 0.000 0.978 143 Q CA 3.130 58.924 55.803 -0.014 0.000 0.844 143 Q CB 0.090 28.798 28.738 -0.050 0.000 0.898 143 Q HN -0.065 8.186 8.270 -0.032 0.000 0.426 144 M N -0.643 118.931 119.600 -0.043 0.000 2.175 144 M HA -0.342 4.105 4.480 -0.056 0.000 0.264 144 M C 2.306 178.608 176.300 0.003 0.000 1.063 144 M CA 3.973 59.241 55.300 -0.054 0.000 1.119 144 M CB 0.214 32.729 32.600 -0.141 0.000 1.377 144 M HN -0.359 7.892 8.290 -0.066 0.000 0.415 145 M N -3.170 116.463 119.600 0.055 0.000 2.254 145 M HA -0.224 4.298 4.480 0.070 0.000 0.265 145 M C 1.835 178.170 176.300 0.059 0.000 1.066 145 M CA 3.516 58.865 55.300 0.082 0.000 1.123 145 M CB -0.283 32.404 32.600 0.146 0.000 1.388 145 M HN -0.468 7.866 8.290 0.074 0.000 0.425 146 T N -1.036 113.549 114.554 0.052 0.000 2.812 146 T HA -0.183 4.194 4.350 0.044 0.000 0.264 146 T C 1.516 176.229 174.700 0.022 0.000 1.042 146 T CA 2.472 64.596 62.100 0.040 0.000 1.140 146 T CB -0.233 68.659 68.868 0.040 0.000 0.870 146 T HN -0.406 7.762 8.240 0.054 0.104 0.445 147 A N 1.308 124.135 122.820 0.012 0.000 1.940 147 A HA -0.183 4.138 4.320 0.002 0.000 0.219 147 A C 0.423 178.009 177.584 0.004 0.000 1.176 147 A CA 1.481 53.519 52.037 0.002 0.000 0.631 147 A CB 0.229 19.223 19.000 -0.010 0.000 0.814 147 A HN -0.393 7.763 8.150 0.010 0.000 0.446 148 K N 0.000 120.405 120.400 0.008 0.000 2.780 148 K HA 0.000 4.323 4.320 0.005 0.000 0.191 148 K CA 0.000 56.293 56.287 0.010 0.000 0.838 148 K CB 0.000 32.507 32.500 0.012 0.000 1.064 148 K HN 0.000 8.235 8.250 0.011 0.022 0.543