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 1dz1_1_A DATA FIRST_RESID 102 DATA SEQUENCE HMKEESEKPR GFARGLEPER IIGATDSSGE LMFLMKWKNS DEADLVPAKE DATA SEQUENCE ANVKCPQVVI SFYEERLTWH 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 102 H HA 0.000 4.556 4.556 -0.001 0.000 0.000 102 H C 0.000 175.329 175.328 0.001 0.000 0.000 102 H CA 0.000 56.047 56.048 -0.001 0.000 0.000 102 H CB 0.000 29.759 29.762 -0.004 0.000 0.000 103 M N 0.643 120.211 119.600 -0.053 0.000 2.117 103 M HA -0.120 4.243 4.480 -0.195 0.000 0.262 103 M C -0.130 176.112 176.300 -0.096 0.000 1.065 103 M CA 1.752 56.989 55.300 -0.106 0.000 1.114 103 M CB 0.786 33.374 32.600 -0.019 0.000 1.361 103 M HN -0.262 8.071 8.290 0.073 0.000 0.408 104 K N -1.105 119.266 120.400 -0.048 0.000 3.520 104 K HA 0.054 4.344 4.320 -0.050 0.000 0.163 104 K C -0.989 175.603 176.600 -0.013 0.000 1.113 104 K CA 0.280 56.545 56.287 -0.036 0.000 0.736 104 K CB -1.108 31.374 32.500 -0.029 0.000 0.884 104 K HN -0.659 7.578 8.250 -0.021 0.000 0.492 105 E N 1.415 121.614 120.200 -0.002 0.000 2.085 105 E HA -0.305 4.056 4.350 0.017 0.000 0.194 105 E C 0.144 176.747 176.600 0.005 0.000 0.994 105 E CA 2.388 58.796 56.400 0.013 0.000 0.801 105 E CB 0.414 30.133 29.700 0.031 0.000 0.743 105 E HN 0.280 8.637 8.360 -0.006 0.000 0.453 106 E N -2.905 117.293 120.200 -0.003 0.000 1.989 106 E HA -0.215 4.306 4.350 -0.007 -0.175 0.214 106 E C 2.052 178.647 176.600 -0.009 0.000 0.915 106 E CA 2.013 58.408 56.400 -0.008 0.000 1.012 106 E CB -0.067 29.625 29.700 -0.013 0.000 0.865 106 E HN -0.201 8.150 8.360 -0.006 0.005 0.577 107 S N -2.655 113.038 115.700 -0.013 0.000 2.025 107 S HA -0.287 4.175 4.470 -0.013 0.000 0.231 107 S C -0.281 174.313 174.600 -0.010 0.000 1.075 107 S CA 2.508 60.701 58.200 -0.011 0.000 1.586 107 S CB -0.911 62.284 63.200 -0.009 0.000 2.055 107 S HN 0.184 8.485 8.310 -0.015 0.000 0.569 108 E N -1.302 118.893 120.200 -0.010 0.000 2.330 108 E HA -0.003 4.340 4.350 -0.011 0.000 0.204 108 E C -1.514 175.080 176.600 -0.012 0.000 1.024 108 E CA 0.573 56.967 56.400 -0.010 0.000 1.545 108 E CB 2.171 31.867 29.700 -0.007 0.000 3.224 108 E HN -0.109 8.099 8.360 -0.009 0.147 1.075 109 K N -0.253 120.141 120.400 -0.011 0.000 2.513 109 K HA 0.462 4.766 4.320 -0.019 0.004 0.251 109 K C -2.944 173.647 176.600 -0.016 0.000 0.939 109 K CA -2.932 53.347 56.287 -0.014 0.000 0.793 109 K CB 2.858 35.353 32.500 -0.009 0.000 1.241 109 K HN -0.762 7.483 8.250 -0.008 0.000 0.431 110 P HA 0.030 4.488 4.420 -0.024 -0.052 0.278 110 P C -2.004 175.275 177.300 -0.035 0.000 1.238 110 P CA -0.429 62.648 63.100 -0.038 0.000 0.794 110 P CB 1.047 32.706 31.700 -0.068 0.000 0.955 111 R N 0.230 120.721 120.500 -0.014 0.000 2.604 111 R HA 0.145 4.558 4.340 0.004 -0.071 0.281 111 R C -0.034 176.308 176.300 0.070 0.000 1.020 111 R CA -0.942 55.171 56.100 0.023 0.000 0.899 111 R CB 3.121 33.452 30.300 0.053 0.000 1.205 111 R HN -0.224 8.043 8.270 -0.005 0.000 0.450 112 G N 2.924 111.808 108.800 0.140 0.000 2.556 112 G HA2 -0.406 3.826 3.960 0.453 0.000 0.283 112 G HA3 -0.406 4.045 3.960 0.818 0.000 0.283 112 G C 0.994 175.977 174.900 0.138 0.000 1.177 112 G CA 0.861 46.202 45.100 0.402 0.000 0.978 112 G HN -0.605 7.979 8.290 0.132 -0.215 0.554 113 F N 3.770 123.770 119.950 0.085 0.000 2.202 113 F HA -0.174 4.313 4.527 -0.067 0.000 0.301 113 F C 2.604 178.329 175.800 -0.126 0.000 1.082 113 F CA 2.653 60.648 58.000 -0.008 0.000 1.313 113 F CB -1.019 38.047 39.000 0.111 0.000 1.024 113 F HN 0.242 9.094 8.300 0.920 0.000 0.495 114 A N -0.813 122.074 122.820 0.111 0.000 1.978 114 A HA -0.304 4.041 4.320 0.042 0.000 0.220 114 A C 1.265 178.796 177.584 -0.089 0.000 1.170 114 A CA 2.362 54.409 52.037 0.017 0.000 0.636 114 A CB -0.897 18.117 19.000 0.023 0.000 0.810 114 A HN -0.380 7.853 8.150 0.173 0.021 0.448 115 R N -3.759 116.620 120.500 -0.201 0.000 2.139 115 R HA -0.374 3.848 4.340 -0.196 0.000 0.243 115 R C 1.204 177.336 176.300 -0.280 0.000 1.145 115 R CA 1.793 57.719 56.100 -0.291 0.000 0.976 115 R CB 0.320 30.313 30.300 -0.511 0.000 0.866 115 R HN -0.457 7.558 8.270 -0.207 0.130 0.449 116 G N -3.033 105.591 108.800 -0.294 0.000 2.279 116 G HA2 -0.406 3.457 3.960 -0.162 0.000 0.223 116 G HA3 -0.406 3.467 3.960 -0.145 0.000 0.223 116 G C -0.437 174.309 174.900 -0.257 0.000 1.015 116 G CA 0.019 44.993 45.100 -0.211 0.000 0.621 116 G HN -0.120 7.829 8.290 -0.320 0.148 0.506 117 L N 1.144 122.119 121.223 -0.414 0.000 2.559 117 L HA -0.158 4.091 4.340 -0.152 0.000 0.282 117 L C -0.582 176.226 176.870 -0.104 0.000 1.232 117 L CA -0.114 54.547 54.840 -0.298 0.000 0.885 117 L CB 0.057 41.836 42.059 -0.466 0.000 1.131 117 L HN -0.222 7.591 8.230 -0.537 0.094 0.498 118 E N 2.608 122.839 120.200 0.051 0.000 2.290 118 E HA 0.133 4.484 4.350 0.003 0.000 0.277 118 E C -2.141 174.581 176.600 0.204 0.000 1.035 118 E CA -2.090 54.354 56.400 0.074 0.000 0.873 118 E CB 0.203 29.914 29.700 0.017 0.000 1.029 118 E HN 0.285 8.662 8.360 0.028 0.000 0.419 119 P HA 0.184 4.708 4.420 -0.306 -0.287 0.270 119 P C -1.050 176.162 177.300 -0.146 0.000 1.242 119 P CA -0.265 62.743 63.100 -0.153 0.000 0.768 119 P CB 0.213 31.717 31.700 -0.326 0.000 0.820 120 E N 5.425 125.526 120.200 -0.166 0.000 2.042 120 E HA -0.252 4.052 4.350 -0.077 0.000 0.189 120 E C -1.254 175.257 176.600 -0.150 0.000 0.974 120 E CA 1.769 58.097 56.400 -0.120 0.000 0.806 120 E CB 0.905 30.549 29.700 -0.093 0.000 0.769 120 E HN -0.084 8.143 8.360 -0.221 0.000 0.451 121 R N -4.183 116.183 120.500 -0.224 0.000 2.764 121 R HA 0.165 4.380 4.340 -0.208 0.000 0.250 121 R C -1.868 174.210 176.300 -0.369 0.000 1.122 121 R CA -1.095 54.867 56.100 -0.229 0.000 1.022 121 R CB 0.921 31.140 30.300 -0.134 0.000 1.266 121 R HN -0.447 7.653 8.270 -0.284 0.000 0.454 122 I N 2.067 122.334 120.570 -0.505 0.000 2.710 122 I HA -0.220 3.569 4.170 -0.635 0.000 0.286 122 I C -0.152 175.346 176.117 -1.032 0.000 1.181 122 I CA 1.138 61.942 61.300 -0.827 0.000 1.430 122 I CB 0.176 37.511 38.000 -1.109 0.000 1.367 122 I HN 0.363 8.323 8.210 -0.416 0.000 0.577 123 I N 0.174 120.311 120.570 -0.721 0.000 3.007 123 I HA 0.322 4.315 4.170 -0.294 0.000 0.333 123 I C -1.248 174.759 176.117 -0.184 0.000 1.489 123 I CA -0.995 60.081 61.300 -0.374 0.000 0.906 123 I CB 0.700 38.585 38.000 -0.192 0.000 1.702 123 I HN -0.274 7.587 8.210 -0.582 0.000 0.548 124 G N -0.594 108.080 108.800 -0.211 0.000 2.377 124 G HA2 -0.078 3.866 3.960 -0.027 0.000 0.297 124 G HA3 -0.078 3.960 3.960 0.129 0.000 0.297 124 G C -2.422 172.543 174.900 0.107 0.000 1.547 124 G CA 0.191 45.308 45.100 0.028 0.000 0.833 124 G HN -0.666 7.230 8.290 -0.657 0.000 0.583 125 A N 0.247 123.112 122.820 0.075 0.000 2.577 125 A HA 0.700 5.001 4.320 -0.205 -0.104 0.297 125 A C -2.079 175.442 177.584 -0.106 0.000 1.060 125 A CA 0.106 52.101 52.037 -0.069 0.000 0.697 125 A CB 3.145 22.145 19.000 -0.000 0.000 1.281 125 A HN 0.173 8.359 8.150 0.060 0.000 0.402 126 T N 0.093 114.538 114.554 -0.183 0.000 2.637 126 T HA 0.180 4.473 4.350 -0.095 0.000 0.266 126 T C -2.797 171.820 174.700 -0.138 0.000 1.251 126 T CA -0.710 61.319 62.100 -0.120 0.000 1.131 126 T CB 0.525 69.351 68.868 -0.070 0.000 1.841 126 T HN 0.085 8.023 8.240 -0.298 0.123 0.437 127 D N -2.410 117.937 120.400 -0.089 0.000 2.687 127 D HA 0.279 5.006 4.640 -0.087 -0.139 0.213 127 D C -0.402 175.872 176.300 -0.043 0.000 1.218 127 D CA -0.320 53.636 54.000 -0.073 0.000 0.768 127 D CB 2.776 43.536 40.800 -0.066 0.000 1.855 127 D HN -0.374 7.956 8.370 -0.067 0.000 0.508 128 S N 3.052 118.733 115.700 -0.032 0.000 2.345 128 S HA -0.193 4.268 4.470 -0.015 0.000 0.220 128 S C 0.903 175.494 174.600 -0.015 0.000 1.031 128 S CA 2.073 60.263 58.200 -0.017 0.000 0.996 128 S CB 0.493 63.687 63.200 -0.010 0.000 0.882 128 S HN 0.200 8.488 8.310 -0.036 0.000 0.445 129 S N -1.475 114.216 115.700 -0.015 0.000 2.795 129 S HA 0.101 4.563 4.470 -0.013 0.000 0.230 129 S C -0.886 173.707 174.600 -0.012 0.000 0.749 129 S CA 0.307 58.500 58.200 -0.012 0.000 1.066 129 S CB 0.417 63.613 63.200 -0.007 0.000 1.466 129 S HN -0.098 8.202 8.310 -0.017 0.000 0.502 130 G N 1.431 110.221 108.800 -0.017 0.000 4.172 130 G HA2 -0.210 3.745 3.960 -0.009 0.000 0.204 130 G HA3 -0.210 3.742 3.960 -0.014 0.000 0.204 130 G C -1.184 173.706 174.900 -0.017 0.000 1.256 130 G CA 0.473 45.565 45.100 -0.014 0.000 0.886 130 G HN 0.000 8.277 8.290 -0.022 0.000 0.344 131 E N 2.234 122.425 120.200 -0.016 0.000 2.316 131 E HA -0.002 4.344 4.350 -0.007 0.000 0.275 131 E C -0.589 175.985 176.600 -0.043 0.000 1.029 131 E CA -0.788 55.602 56.400 -0.016 0.000 0.871 131 E CB 0.513 30.209 29.700 -0.007 0.000 1.022 131 E HN -0.053 8.298 8.360 -0.014 0.000 0.418 132 L N 4.010 125.200 121.223 -0.054 0.000 2.473 132 L HA 0.060 4.459 4.340 -0.153 -0.151 0.265 132 L C -0.383 176.352 176.870 -0.224 0.000 1.243 132 L CA 1.189 55.937 54.840 -0.152 0.000 0.822 132 L CB 1.132 43.097 42.059 -0.157 0.000 1.101 132 L HN 0.339 8.557 8.230 -0.019 0.000 0.507 133 M N -3.663 115.676 119.600 -0.434 0.000 2.664 133 M HA 0.315 4.682 4.480 -0.189 0.000 0.279 133 M C -1.237 174.632 176.300 -0.719 0.000 1.275 133 M CA -1.845 53.234 55.300 -0.367 0.000 0.829 133 M CB 4.511 37.017 32.600 -0.157 0.000 1.727 133 M HN -0.042 7.944 8.290 -0.507 0.000 0.459 134 F N -2.105 117.839 119.950 -0.009 0.000 2.588 134 F HA 0.366 5.082 4.527 -0.052 -0.221 0.318 134 F C -0.998 174.739 175.800 -0.106 0.000 1.155 134 F CA -0.831 57.129 58.000 -0.067 0.000 0.967 134 F CB 3.718 42.659 39.000 -0.098 0.000 1.236 134 F HN 0.221 8.560 8.300 0.065 0.000 0.455 135 L N 4.870 126.092 121.223 -0.001 0.000 2.437 135 L HA 0.143 4.471 4.340 -0.019 0.000 0.243 135 L C -0.507 176.227 176.870 -0.228 0.000 1.346 135 L CA -1.332 53.462 54.840 -0.076 0.000 1.233 135 L CB -0.437 41.577 42.059 -0.075 0.000 1.436 135 L HN 0.277 8.325 8.230 -0.013 0.174 0.416 136 M N 1.962 121.411 119.600 -0.253 0.000 2.240 136 M HA -0.265 3.903 4.480 -0.521 0.000 0.346 136 M C -0.575 175.136 176.300 -0.981 0.000 1.236 136 M CA -0.157 54.796 55.300 -0.578 0.000 0.986 136 M CB -0.888 31.372 32.600 -0.566 0.000 1.786 136 M HN -0.309 7.868 8.290 -0.076 0.067 0.457 137 K N 2.629 122.488 120.400 -0.902 0.000 2.090 137 K HA 0.101 3.995 4.320 -0.708 0.000 0.250 137 K C -1.362 174.644 176.600 -0.990 0.000 1.004 137 K CA -0.297 55.518 56.287 -0.786 0.000 0.919 137 K CB 1.727 33.986 32.500 -0.401 0.000 1.045 137 K HN -0.231 7.588 8.250 -0.719 0.000 0.471 138 W N -0.330 120.927 121.300 -0.072 0.000 2.883 138 W HA 0.424 5.184 4.660 -0.107 -0.164 0.335 138 W C -0.653 175.827 176.519 -0.064 0.000 1.083 138 W CA -2.316 54.982 57.345 -0.079 0.000 1.233 138 W CB 3.062 32.484 29.460 -0.063 0.000 1.412 138 W HN 0.140 8.215 8.180 -0.176 0.000 0.490 139 K N 1.961 122.475 120.400 0.190 0.000 2.485 139 K HA -0.165 4.185 4.320 0.050 0.000 0.277 139 K C 0.666 177.314 176.600 0.080 0.000 0.990 139 K CA 0.526 56.865 56.287 0.086 0.000 0.994 139 K CB -0.055 32.478 32.500 0.056 0.000 0.906 139 K HN 0.349 8.742 8.250 0.240 0.000 0.488 140 N N 0.014 118.742 118.700 0.047 0.000 2.708 140 N HA -0.340 4.416 4.740 0.028 0.000 0.251 140 N C -0.918 174.622 175.510 0.051 0.000 1.017 140 N CA 1.487 54.559 53.050 0.036 0.000 0.742 140 N CB -1.206 37.294 38.487 0.022 0.000 0.943 140 N HN 0.546 8.946 8.380 0.034 0.000 0.539 141 S N -1.926 113.822 115.700 0.080 0.000 2.720 141 S HA 0.179 4.691 4.470 0.070 0.000 0.278 141 S C -1.154 173.508 174.600 0.104 0.000 1.172 141 S CA -0.540 57.723 58.200 0.104 0.000 1.019 141 S CB 2.977 66.279 63.200 0.171 0.000 1.049 141 S HN -0.600 7.744 8.310 0.080 0.014 0.483 142 D N 4.188 124.630 120.400 0.070 0.000 2.084 142 D HA -0.275 4.386 4.640 0.036 0.000 0.196 142 D C 0.092 176.434 176.300 0.070 0.000 0.985 142 D CA 1.961 55.992 54.000 0.051 0.000 0.826 142 D CB 0.524 41.345 40.800 0.034 0.000 0.978 142 D HN 0.312 8.716 8.370 0.058 0.000 0.456 143 E N -0.264 119.993 120.200 0.094 0.000 2.265 143 E HA -0.118 4.282 4.350 0.083 0.000 0.272 143 E C -0.910 175.831 176.600 0.234 0.000 1.067 143 E CA -0.211 56.260 56.400 0.117 0.000 0.900 143 E CB 0.169 29.926 29.700 0.095 0.000 1.017 143 E HN 0.040 8.450 8.360 0.083 0.000 0.431 144 A N 4.990 127.915 122.820 0.176 0.000 2.896 144 A HA -0.025 4.502 4.320 0.344 0.000 0.232 144 A C -1.539 176.278 177.584 0.387 0.000 1.809 144 A CA -0.526 51.625 52.037 0.189 0.000 0.855 144 A CB 1.387 20.320 19.000 -0.113 0.000 1.773 144 A HN 0.329 8.536 8.150 0.095 0.000 0.644 145 D N -3.281 117.319 120.400 0.333 0.000 2.721 145 D HA 0.040 4.821 4.640 0.234 0.000 0.221 145 D C -1.947 174.511 176.300 0.263 0.000 1.208 145 D CA 0.053 54.277 54.000 0.372 0.000 0.755 145 D CB 3.446 44.584 40.800 0.564 0.000 1.732 145 D HN -0.334 8.066 8.370 0.051 0.000 0.490 146 L N 1.710 123.036 121.223 0.172 0.000 2.453 146 L HA -0.037 4.536 4.340 0.097 -0.175 0.272 146 L C -0.644 176.336 176.870 0.183 0.000 1.182 146 L CA 0.210 55.128 54.840 0.129 0.000 0.858 146 L CB 0.615 42.718 42.059 0.073 0.000 1.120 146 L HN 0.082 8.401 8.230 0.148 0.000 0.474 147 V N 2.321 122.343 119.914 0.179 0.000 2.638 147 V HA 0.467 4.669 4.120 0.137 0.000 0.306 147 V C -2.449 173.709 176.094 0.106 0.000 1.052 147 V CA -4.601 57.796 62.300 0.162 0.000 0.885 147 V CB 2.283 34.258 31.823 0.253 0.000 0.999 147 V HN 0.667 8.954 8.190 0.162 0.000 0.424 148 P HA 0.040 4.478 4.420 0.030 0.000 0.264 148 P C 0.632 177.992 177.300 0.100 0.000 1.183 148 P CA 0.097 63.216 63.100 0.031 0.000 0.763 148 P CB 0.241 31.932 31.700 -0.015 0.000 0.807 149 A N 5.778 128.697 122.820 0.164 0.000 1.948 149 A HA -0.382 4.401 4.320 0.772 0.000 0.220 149 A C 1.526 179.238 177.584 0.214 0.000 1.177 149 A CA 3.619 55.879 52.037 0.373 0.000 0.636 149 A CB -0.160 19.006 19.000 0.277 0.000 0.815 149 A HN 0.059 8.252 8.150 0.072 0.000 0.449 150 K N -4.701 115.751 120.400 0.088 0.000 2.097 150 K HA -0.286 4.205 4.320 0.055 -0.138 0.206 150 K C 1.767 178.351 176.600 -0.027 0.000 1.049 150 K CA 2.588 58.893 56.287 0.029 0.000 0.933 150 K CB -0.590 31.906 32.500 -0.007 0.000 0.717 150 K HN 0.228 8.500 8.250 0.065 0.017 0.442 151 E N -0.659 119.486 120.200 -0.093 0.000 2.072 151 E HA -0.187 4.058 4.350 -0.175 0.000 0.190 151 E C 1.857 178.301 176.600 -0.261 0.000 0.982 151 E CA 2.085 58.349 56.400 -0.228 0.000 0.803 151 E CB 0.219 29.688 29.700 -0.385 0.000 0.755 151 E HN -0.689 7.535 8.360 -0.071 0.093 0.453 152 A N -1.476 121.238 122.820 -0.175 0.000 1.897 152 A HA -0.180 4.154 4.320 0.023 0.000 0.215 152 A C 0.688 178.267 177.584 -0.008 0.000 1.181 152 A CA 2.696 54.702 52.037 -0.053 0.000 0.620 152 A CB -0.189 18.790 19.000 -0.036 0.000 0.821 152 A HN 0.044 8.136 8.150 -0.096 0.000 0.443 153 N N -4.260 114.449 118.700 0.015 0.000 2.683 153 N HA -0.182 4.576 4.740 0.030 0.000 0.256 153 N C -0.752 174.785 175.510 0.045 0.000 1.270 153 N CA 0.504 53.583 53.050 0.048 0.000 0.954 153 N CB -0.361 38.198 38.487 0.120 0.000 1.289 153 N HN -0.013 8.291 8.380 0.051 0.107 0.508 154 V N -2.523 117.415 119.914 0.040 0.000 3.601 154 V HA 0.044 4.189 4.120 0.042 0.000 0.188 154 V C -0.884 175.250 176.094 0.067 0.000 1.532 154 V CA 1.387 63.712 62.300 0.041 0.000 1.069 154 V CB 1.304 33.138 31.823 0.018 0.000 1.084 154 V HN -0.331 7.763 8.190 0.045 0.123 0.537 155 K N -0.653 119.808 120.400 0.102 0.000 2.243 155 K HA -0.090 4.318 4.320 0.146 0.000 0.201 155 K C 0.324 177.052 176.600 0.213 0.000 1.051 155 K CA 2.107 58.512 56.287 0.197 0.000 0.970 155 K CB 0.788 33.500 32.500 0.353 0.000 0.755 155 K HN -0.333 7.958 8.250 0.068 0.000 0.465 156 C N -0.280 119.133 119.300 0.189 0.000 3.370 156 C HA 0.444 4.956 4.460 0.087 0.000 0.190 156 C C -1.869 173.152 174.990 0.052 0.000 1.647 156 C CA -2.874 56.214 59.018 0.117 0.000 1.277 156 C CB 0.241 28.063 27.740 0.137 0.000 2.037 156 C HN -0.420 7.882 8.230 0.165 0.027 0.537 157 P HA -0.248 4.202 4.420 0.050 0.000 0.215 157 P C 1.182 178.511 177.300 0.047 0.000 1.157 157 P CA 2.763 65.892 63.100 0.048 0.000 0.868 157 P CB 0.291 32.021 31.700 0.050 0.000 0.788 158 Q N -2.781 117.042 119.800 0.039 0.000 2.096 158 Q HA -0.303 4.066 4.340 0.048 0.000 0.204 158 Q C 2.346 178.362 176.000 0.027 0.000 0.982 158 Q CA 3.261 59.086 55.803 0.036 0.000 0.850 158 Q CB -1.655 27.099 28.738 0.026 0.000 0.901 158 Q HN 0.487 8.780 8.270 0.037 0.000 0.422 159 V N -1.595 118.318 119.914 -0.001 0.000 2.244 159 V HA -0.362 3.742 4.120 -0.027 0.000 0.244 159 V C 2.254 178.311 176.094 -0.063 0.000 1.042 159 V CA 3.094 65.370 62.300 -0.040 0.000 1.006 159 V CB -1.289 30.486 31.823 -0.080 0.000 0.641 159 V HN -0.403 7.780 8.190 0.002 0.008 0.446 160 V N -1.034 118.811 119.914 -0.115 0.000 2.324 160 V HA -0.448 3.418 4.120 -0.423 0.000 0.250 160 V C 1.967 178.059 176.094 -0.003 0.000 1.060 160 V CA 3.525 65.680 62.300 -0.243 0.000 1.042 160 V CB -1.030 30.601 31.823 -0.320 0.000 0.650 160 V HN -0.139 7.997 8.190 -0.090 0.000 0.450 161 I N -0.709 119.968 120.570 0.178 0.000 2.226 161 I HA -0.572 3.983 4.170 0.642 0.000 0.245 161 I C 1.569 177.839 176.117 0.255 0.000 1.100 161 I CA 4.238 65.735 61.300 0.329 0.000 1.374 161 I CB -0.874 37.237 38.000 0.185 0.000 1.057 161 I HN -0.003 8.266 8.210 0.107 0.005 0.413 162 S N -0.183 115.601 115.700 0.140 0.000 2.382 162 S HA -0.378 4.163 4.470 0.118 0.000 0.228 162 S C 1.881 176.569 174.600 0.148 0.000 1.027 162 S CA 3.045 61.316 58.200 0.119 0.000 0.991 162 S CB -0.088 63.155 63.200 0.072 0.000 0.823 162 S HN -0.459 7.824 8.310 0.098 0.086 0.469 163 F N 3.272 123.170 119.950 -0.087 0.000 2.102 163 F HA -0.277 4.309 4.527 -0.092 -0.115 0.298 163 F C 1.966 177.713 175.800 -0.088 0.000 1.105 163 F CA 2.350 60.263 58.000 -0.146 0.000 1.239 163 F CB -0.253 38.570 39.000 -0.295 0.000 0.991 163 F HN -0.437 7.856 8.300 0.147 0.095 0.474 164 Y N -3.746 116.530 120.300 -0.041 0.000 2.165 164 Y HA -0.434 3.946 4.550 -0.282 0.000 0.286 164 Y C 1.662 177.505 175.900 -0.094 0.000 1.155 164 Y CA 3.123 61.148 58.100 -0.124 0.000 1.164 164 Y CB -0.682 37.791 38.460 0.022 0.000 0.978 164 Y HN -0.656 7.586 8.280 -0.062 0.000 0.513 165 E N -3.776 116.523 120.200 0.166 0.000 2.108 165 E HA -0.342 4.128 4.350 0.201 0.000 0.203 165 E C 2.497 179.129 176.600 0.053 0.000 1.022 165 E CA 2.530 59.011 56.400 0.135 0.000 0.823 165 E CB -0.311 29.460 29.700 0.119 0.000 0.744 165 E HN -0.650 7.830 8.360 0.211 0.007 0.456 166 E N -1.292 118.897 120.200 -0.019 0.000 2.046 166 E HA -0.149 4.197 4.350 -0.007 0.000 0.190 166 E C 2.100 178.630 176.600 -0.117 0.000 0.982 166 E CA 1.978 58.348 56.400 -0.051 0.000 0.800 166 E CB -0.039 29.635 29.700 -0.043 0.000 0.756 166 E HN -0.629 7.713 8.360 -0.027 0.001 0.449 167 R N -0.849 119.503 120.500 -0.246 0.000 3.541 167 R HA 0.071 4.296 4.340 -0.192 0.000 0.277 167 R C -0.097 176.085 176.300 -0.196 0.000 1.539 167 R CA -1.201 54.743 56.100 -0.260 0.000 1.338 167 R CB -1.655 28.373 30.300 -0.453 0.000 1.343 167 R HN -0.557 7.501 8.270 -0.354 0.000 0.623 168 L N -0.229 120.901 121.223 -0.157 0.000 2.506 168 L HA 0.081 4.217 4.340 -0.339 0.000 0.199 168 L C 0.921 177.565 176.870 -0.376 0.000 1.178 168 L CA 0.830 55.496 54.840 -0.289 0.000 0.868 168 L CB 0.508 42.469 42.059 -0.164 0.000 1.451 168 L HN -0.874 7.196 8.230 -0.102 0.099 0.526 169 T N -1.497 112.677 114.554 -0.634 0.000 5.310 169 T HA 0.016 4.244 4.350 -0.203 0.000 0.234 169 T C -0.479 174.006 174.700 -0.358 0.000 0.910 169 T CA 0.534 62.399 62.100 -0.390 0.000 0.695 169 T CB -0.325 68.355 68.868 -0.314 0.000 0.596 169 T HN -0.089 7.456 8.240 -1.157 0.000 0.296 170 W N 3.492 124.822 121.300 0.049 0.000 2.564 170 W HA 0.211 4.892 4.660 0.036 0.000 0.447 170 W C 0.064 176.653 176.519 0.117 0.000 0.701 170 W CA -0.340 57.036 57.345 0.051 0.000 2.223 170 W CB -1.156 28.317 29.460 0.022 0.000 0.990 170 W HN 0.063 8.120 8.180 -0.204 0.000 0.698 171 H N 0.000 119.136 119.070 0.109 0.000 2.539 171 H HA 0.000 4.610 4.556 0.090 0.000 0.296 171 H CA 0.000 56.092 56.048 0.073 0.000 1.023 171 H CB 0.000 29.803 29.762 0.068 0.000 1.292 171 H HN 0.000 8.267 8.280 0.157 0.107 0.496