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_B 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 0.644 120.212 119.600 -0.053 0.000 2.117 103 M HA -0.120 4.243 4.480 -0.195 0.000 0.262 103 M C -0.130 176.113 176.300 -0.096 0.000 1.065 103 M CA 1.752 56.988 55.300 -0.106 0.000 1.114 103 M CB 0.786 33.375 32.600 -0.019 0.000 1.361 103 M HN -0.262 8.071 8.290 0.072 0.000 0.408 104 K N -1.106 119.265 120.400 -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 0.279 56.544 56.287 -0.036 0.000 0.736 104 K CB -1.109 31.373 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 1.413 121.612 120.200 -0.002 0.000 2.085 105 E HA -0.305 4.056 4.350 0.017 0.000 0.194 105 E C 0.143 176.747 176.600 0.005 0.000 0.994 105 E CA 2.387 58.795 56.400 0.013 0.000 0.801 105 E CB 0.414 30.132 29.700 0.031 0.000 0.743 105 E HN 0.280 8.636 8.360 -0.006 0.000 0.453 106 E N -2.902 117.297 120.200 -0.003 0.000 1.989 106 E HA -0.215 4.306 4.350 -0.007 -0.175 0.214 106 E C 2.053 178.648 176.600 -0.009 0.000 0.915 106 E CA 2.012 58.408 56.400 -0.008 0.000 1.012 106 E CB -0.068 29.624 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 -2.652 113.041 115.700 -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 -0.908 62.287 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 -1.311 118.883 120.200 -0.010 0.000 2.330 108 E HA -0.003 4.340 4.350 -0.011 0.000 0.204 108 E C -1.515 175.078 176.600 -0.011 0.000 1.024 108 E CA 0.573 56.967 56.400 -0.010 0.000 1.545 108 E CB 2.169 31.865 29.700 -0.007 0.000 3.224 108 E HN -0.109 8.099 8.360 -0.009 0.146 1.075 109 K N -0.263 120.130 120.400 -0.011 0.000 2.513 109 K HA 0.462 4.766 4.320 -0.019 0.004 0.251 109 K C -2.945 173.645 176.600 -0.016 0.000 0.939 109 K CA -2.930 53.349 56.287 -0.014 0.000 0.793 109 K CB 2.865 35.359 32.500 -0.009 0.000 1.241 109 K HN -0.761 7.484 8.250 -0.008 0.000 0.431 110 P HA 0.032 4.490 4.420 -0.023 -0.052 0.278 110 P C -2.003 175.276 177.300 -0.035 0.000 1.238 110 P CA -0.426 62.652 63.100 -0.037 0.000 0.794 110 P CB 1.049 32.708 31.700 -0.068 0.000 0.955 111 R N 0.282 120.774 120.500 -0.014 0.000 2.604 111 R HA 0.147 4.560 4.340 0.005 -0.071 0.281 111 R C -0.035 176.308 176.300 0.070 0.000 1.020 111 R CA -0.946 55.168 56.100 0.024 0.000 0.899 111 R CB 3.114 33.446 30.300 0.053 0.000 1.205 111 R HN -0.221 8.046 8.270 -0.005 0.000 0.450 112 G N 2.929 111.813 108.800 0.141 0.000 2.556 112 G HA2 -0.406 3.826 3.960 0.453 0.000 0.283 112 G HA3 -0.406 4.046 3.960 0.819 0.000 0.283 112 G C 0.998 175.981 174.900 0.138 0.000 1.177 112 G CA 0.859 46.201 45.100 0.403 0.000 0.978 112 G HN -0.607 7.977 8.290 0.133 -0.215 0.554 113 F N 3.781 123.782 119.950 0.084 0.000 2.202 113 F HA -0.175 4.311 4.527 -0.069 0.000 0.301 113 F C 2.606 178.330 175.800 -0.127 0.000 1.082 113 F CA 2.659 60.654 58.000 -0.008 0.000 1.313 113 F CB -1.018 38.048 39.000 0.110 0.000 1.024 113 F HN 0.244 9.095 8.300 0.919 0.000 0.495 114 A N -0.841 122.046 122.820 0.111 0.000 1.978 114 A HA -0.303 4.042 4.320 0.042 0.000 0.220 114 A C 1.260 178.790 177.584 -0.089 0.000 1.170 114 A CA 2.350 54.397 52.037 0.017 0.000 0.636 114 A CB -0.894 18.120 19.000 0.024 0.000 0.810 114 A HN -0.381 7.852 8.150 0.173 0.021 0.448 115 R N -3.769 116.610 120.500 -0.201 0.000 2.139 115 R HA -0.373 3.850 4.340 -0.196 0.000 0.243 115 R C 1.199 177.331 176.300 -0.280 0.000 1.145 115 R CA 1.796 57.722 56.100 -0.291 0.000 0.976 115 R CB 0.326 30.320 30.300 -0.511 0.000 0.866 115 R HN -0.455 7.558 8.270 -0.208 0.132 0.449 116 G N -3.019 105.604 108.800 -0.295 0.000 2.279 116 G HA2 -0.405 3.457 3.960 -0.162 0.000 0.223 116 G HA3 -0.405 3.468 3.960 -0.145 0.000 0.223 116 G C -0.461 174.284 174.900 -0.259 0.000 1.015 116 G CA 0.018 44.991 45.100 -0.211 0.000 0.621 116 G HN -0.127 7.822 8.290 -0.322 0.148 0.506 117 L N 1.192 122.166 121.223 -0.413 0.000 2.559 117 L HA -0.166 4.083 4.340 -0.152 0.000 0.282 117 L C -0.581 176.226 176.870 -0.106 0.000 1.232 117 L CA -0.105 54.556 54.840 -0.298 0.000 0.885 117 L CB 0.026 41.807 42.059 -0.463 0.000 1.131 117 L HN -0.221 7.595 8.230 -0.533 0.094 0.498 118 E N 2.594 122.824 120.200 0.050 0.000 2.290 118 E HA 0.132 4.483 4.350 0.002 0.000 0.277 118 E C -2.134 174.588 176.600 0.204 0.000 1.035 118 E CA -2.082 54.362 56.400 0.073 0.000 0.873 118 E CB 0.200 29.910 29.700 0.017 0.000 1.029 118 E HN 0.284 8.661 8.360 0.028 0.000 0.419 119 P HA 0.183 4.708 4.420 -0.303 -0.287 0.270 119 P C -1.052 176.161 177.300 -0.145 0.000 1.242 119 P CA -0.261 62.748 63.100 -0.151 0.000 0.768 119 P CB 0.218 31.724 31.700 -0.324 0.000 0.820 120 E N 5.422 125.523 120.200 -0.165 0.000 2.042 120 E HA -0.250 4.054 4.350 -0.077 0.000 0.189 120 E C -1.255 175.256 176.600 -0.149 0.000 0.974 120 E CA 1.754 58.082 56.400 -0.119 0.000 0.806 120 E CB 0.911 30.555 29.700 -0.093 0.000 0.769 120 E HN -0.083 8.144 8.360 -0.220 0.000 0.451 121 R N -4.168 116.198 120.500 -0.224 0.000 2.764 121 R HA 0.165 4.380 4.340 -0.208 0.000 0.250 121 R C -1.869 174.210 176.300 -0.369 0.000 1.122 121 R CA -1.092 54.870 56.100 -0.229 0.000 1.022 121 R CB 0.916 31.136 30.300 -0.134 0.000 1.266 121 R HN -0.447 7.653 8.270 -0.283 0.000 0.454 122 I N 2.069 122.336 120.570 -0.505 0.000 2.710 122 I HA -0.220 3.569 4.170 -0.635 0.000 0.286 122 I C -0.151 175.347 176.117 -1.031 0.000 1.181 122 I CA 1.139 61.943 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 0.362 8.322 8.210 -0.416 0.000 0.577 123 I N 0.181 120.319 120.570 -0.721 0.000 3.007 123 I HA 0.321 4.315 4.170 -0.294 0.000 0.333 123 I C -1.249 174.758 176.117 -0.184 0.000 1.489 123 I CA -0.996 60.080 61.300 -0.374 0.000 0.906 123 I CB 0.699 38.584 38.000 -0.192 0.000 1.702 123 I HN -0.275 7.586 8.210 -0.582 0.000 0.548 124 G N -0.590 108.083 108.800 -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 0.193 45.310 45.100 0.028 0.000 0.833 124 G HN -0.665 7.231 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 0.702 5.003 4.320 -0.205 -0.105 0.297 125 A C -2.079 175.442 177.584 -0.106 0.000 1.060 125 A CA 0.106 52.102 52.037 -0.069 0.000 0.697 125 A CB 3.146 22.146 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 0.095 114.539 114.554 -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 0.526 69.353 68.868 -0.070 0.000 1.841 126 T HN 0.088 8.025 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 0.278 5.005 4.640 -0.087 -0.139 0.213 127 D C -0.399 175.876 176.300 -0.043 0.000 1.218 127 D CA -0.320 53.636 54.000 -0.073 0.000 0.768 127 D CB 2.772 43.532 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 3.071 118.751 115.700 -0.032 0.000 2.345 128 S HA -0.193 4.268 4.470 -0.015 0.000 0.220 128 S C 0.907 175.498 174.600 -0.015 0.000 1.031 128 S CA 2.077 60.266 58.200 -0.017 0.000 0.996 128 S CB 0.491 63.685 63.200 -0.010 0.000 0.882 128 S HN 0.200 8.489 8.310 -0.036 0.000 0.445 129 S N -1.473 114.218 115.700 -0.015 0.000 2.795 129 S HA 0.100 4.562 4.470 -0.013 0.000 0.230 129 S C -0.890 173.703 174.600 -0.012 0.000 0.749 129 S CA 0.301 58.494 58.200 -0.012 0.000 1.066 129 S CB 0.397 63.593 63.200 -0.007 0.000 1.466 129 S HN -0.099 8.200 8.310 -0.017 0.000 0.502 130 G N 1.420 110.210 108.800 -0.017 0.000 4.172 130 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.204 130 G HA3 -0.209 3.742 3.960 -0.014 0.000 0.204 130 G C -1.181 173.709 174.900 -0.017 0.000 1.256 130 G CA 0.474 45.566 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 2.239 122.429 120.200 -0.016 0.000 2.316 131 E HA -0.004 4.342 4.350 -0.007 0.000 0.275 131 E C -0.584 175.990 176.600 -0.043 0.000 1.029 131 E CA -0.782 55.608 56.400 -0.016 0.000 0.871 131 E CB 0.511 30.207 29.700 -0.007 0.000 1.022 131 E HN -0.051 8.300 8.360 -0.014 0.000 0.418 132 L N 4.003 125.193 121.223 -0.054 0.000 2.473 132 L HA 0.060 4.459 4.340 -0.153 -0.151 0.265 132 L C -0.381 176.354 176.870 -0.224 0.000 1.243 132 L CA 1.192 55.940 54.840 -0.152 0.000 0.822 132 L CB 1.132 43.096 42.059 -0.158 0.000 1.101 132 L HN 0.337 8.555 8.230 -0.019 0.000 0.507 133 M N -3.672 115.668 119.600 -0.434 0.000 2.664 133 M HA 0.315 4.681 4.480 -0.189 0.000 0.279 133 M C -1.240 174.629 176.300 -0.719 0.000 1.275 133 M CA -1.838 53.241 55.300 -0.367 0.000 0.829 133 M CB 4.514 37.020 32.600 -0.157 0.000 1.727 133 M HN -0.044 7.941 8.290 -0.508 0.000 0.459 134 F N -2.113 117.832 119.950 -0.009 0.000 2.588 134 F HA 0.366 5.083 4.527 -0.053 -0.221 0.318 134 F C -0.995 174.741 175.800 -0.106 0.000 1.155 134 F CA -0.833 57.126 58.000 -0.067 0.000 0.967 134 F CB 3.716 42.657 39.000 -0.098 0.000 1.236 134 F HN 0.222 8.561 8.300 0.065 0.000 0.455 135 L N 4.865 126.088 121.223 -0.002 0.000 2.437 135 L HA 0.142 4.470 4.340 -0.020 0.000 0.243 135 L C -0.505 176.228 176.870 -0.228 0.000 1.346 135 L CA -1.332 53.462 54.840 -0.076 0.000 1.233 135 L CB -0.438 41.576 42.059 -0.076 0.000 1.436 135 L HN 0.276 8.324 8.230 -0.014 0.174 0.416 136 M N 1.956 121.404 119.600 -0.253 0.000 2.240 136 M HA -0.266 3.901 4.480 -0.521 0.000 0.346 136 M C -0.575 175.136 176.300 -0.982 0.000 1.236 136 M CA -0.157 54.796 55.300 -0.579 0.000 0.986 136 M CB -0.895 31.365 32.600 -0.566 0.000 1.786 136 M HN -0.313 7.865 8.290 -0.076 0.067 0.457 137 K N 2.640 122.499 120.400 -0.902 0.000 2.090 137 K HA 0.101 3.995 4.320 -0.709 0.000 0.250 137 K C -1.361 174.646 176.600 -0.989 0.000 1.004 137 K CA -0.301 55.515 56.287 -0.786 0.000 0.919 137 K CB 1.729 33.988 32.500 -0.401 0.000 1.045 137 K HN -0.231 7.587 8.250 -0.719 0.000 0.471 138 W N -0.331 120.926 121.300 -0.072 0.000 2.883 138 W HA 0.422 5.182 4.660 -0.107 -0.164 0.335 138 W C -0.657 175.824 176.519 -0.064 0.000 1.083 138 W CA -2.315 54.982 57.345 -0.079 0.000 1.233 138 W CB 3.065 32.487 29.460 -0.063 0.000 1.412 138 W HN 0.143 8.218 8.180 -0.175 0.000 0.490 139 K N 1.964 122.478 120.400 0.190 0.000 2.485 139 K HA -0.165 4.185 4.320 0.050 0.000 0.277 139 K C 0.666 177.315 176.600 0.080 0.000 0.990 139 K CA 0.524 56.863 56.287 0.086 0.000 0.994 139 K CB -0.053 32.480 32.500 0.056 0.000 0.906 139 K HN 0.346 8.739 8.250 0.240 0.000 0.488 140 N N 0.017 118.745 118.700 0.047 0.000 2.708 140 N HA -0.340 4.417 4.740 0.028 0.000 0.251 140 N C -0.918 174.623 175.510 0.051 0.000 1.017 140 N CA 1.486 54.558 53.050 0.036 0.000 0.742 140 N CB -1.207 37.293 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 -1.924 113.824 115.700 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 0.103 0.000 1.172 141 S CA -0.540 57.723 58.200 0.104 0.000 1.019 141 S CB 2.975 66.278 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 4.187 124.629 120.400 0.070 0.000 2.084 142 D HA -0.276 4.386 4.640 0.036 0.000 0.196 142 D C 0.093 176.435 176.300 0.069 0.000 0.985 142 D CA 1.967 55.998 54.000 0.051 0.000 0.826 142 D CB 0.523 41.344 40.800 0.034 0.000 0.978 142 D HN 0.310 8.715 8.370 0.058 0.000 0.456 143 E N -0.304 119.952 120.200 0.094 0.000 2.265 143 E HA -0.119 4.281 4.350 0.083 0.000 0.272 143 E C -0.898 175.842 176.600 0.233 0.000 1.067 143 E CA -0.190 56.280 56.400 0.117 0.000 0.900 143 E CB 0.160 29.917 29.700 0.095 0.000 1.017 143 E HN 0.035 8.444 8.360 0.083 0.000 0.431 144 A N 4.945 127.870 122.820 0.175 0.000 2.896 144 A HA -0.021 4.504 4.320 0.342 0.000 0.232 144 A C -1.541 176.275 177.584 0.386 0.000 1.809 144 A CA -0.537 51.612 52.037 0.187 0.000 0.855 144 A CB 1.396 20.327 19.000 -0.115 0.000 1.773 144 A HN 0.310 8.517 8.150 0.094 0.000 0.644 145 D N -3.273 117.326 120.400 0.331 0.000 2.721 145 D HA 0.040 4.821 4.640 0.234 0.000 0.221 145 D C -1.948 174.510 176.300 0.262 0.000 1.208 145 D CA 0.056 54.279 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 -0.335 8.064 8.370 0.049 0.000 0.490 146 L N 1.709 123.035 121.223 0.171 0.000 2.453 146 L HA -0.037 4.537 4.340 0.097 -0.175 0.272 146 L C -0.645 176.335 176.870 0.183 0.000 1.182 146 L CA 0.211 55.128 54.840 0.129 0.000 0.858 146 L CB 0.616 42.719 42.059 0.073 0.000 1.120 146 L HN 0.082 8.400 8.230 0.147 0.000 0.474 147 V N 2.315 122.337 119.914 0.179 0.000 2.638 147 V HA 0.467 4.669 4.120 0.137 0.000 0.306 147 V C -2.447 173.710 176.094 0.106 0.000 1.052 147 V CA -4.603 57.794 62.300 0.162 0.000 0.885 147 V CB 2.277 34.252 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 0.098 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 5.778 128.696 122.820 0.164 0.000 1.948 149 A HA -0.382 4.401 4.320 0.772 0.000 0.220 149 A C 1.525 179.238 177.584 0.214 0.000 1.177 149 A CA 3.619 55.879 52.037 0.373 0.000 0.636 149 A CB -0.159 19.008 19.000 0.278 0.000 0.815 149 A HN 0.059 8.252 8.150 0.072 0.000 0.449 150 K N -4.703 115.750 120.400 0.088 0.000 2.097 150 K HA -0.286 4.205 4.320 0.055 -0.138 0.206 150 K C 1.768 178.351 176.600 -0.027 0.000 1.049 150 K CA 2.590 58.894 56.287 0.029 0.000 0.933 150 K CB -0.589 31.907 32.500 -0.007 0.000 0.717 150 K HN 0.228 8.500 8.250 0.066 0.017 0.442 151 E N -0.660 119.485 120.200 -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 58.348 56.400 -0.228 0.000 0.803 151 E CB 0.219 29.689 29.700 -0.385 0.000 0.755 151 E HN -0.688 7.536 8.360 -0.071 0.093 0.453 152 A N -1.471 121.244 122.820 -0.175 0.000 1.897 152 A HA -0.180 4.153 4.320 0.022 0.000 0.215 152 A C 0.692 178.271 177.584 -0.008 0.000 1.181 152 A CA 2.698 54.704 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 0.045 8.138 8.150 -0.096 0.000 0.443 153 N N -4.254 114.455 118.700 0.015 0.000 2.683 153 N HA -0.182 4.576 4.740 0.030 0.000 0.256 153 N C -0.751 174.786 175.510 0.045 0.000 1.270 153 N CA 0.505 53.584 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 8.292 8.380 0.051 0.107 0.508 154 V N -2.527 117.411 119.914 0.040 0.000 3.601 154 V HA 0.044 4.189 4.120 0.042 0.000 0.188 154 V C -0.884 175.251 176.094 0.067 0.000 1.532 154 V CA 1.387 63.711 62.300 0.041 0.000 1.069 154 V CB 1.303 33.137 31.823 0.018 0.000 1.084 154 V HN -0.331 7.764 8.190 0.045 0.123 0.537 155 K N -0.654 119.807 120.400 0.102 0.000 2.243 155 K HA -0.089 4.318 4.320 0.146 0.000 0.201 155 K C 0.323 177.051 176.600 0.213 0.000 1.051 155 K CA 2.105 58.510 56.287 0.197 0.000 0.970 155 K CB 0.791 33.503 32.500 0.353 0.000 0.755 155 K HN -0.334 7.957 8.250 0.068 0.000 0.465 156 C N -0.271 119.142 119.300 0.189 0.000 3.370 156 C HA 0.444 4.957 4.460 0.088 0.000 0.190 156 C C -1.869 173.153 174.990 0.052 0.000 1.647 156 C CA -2.875 56.214 59.018 0.117 0.000 1.277 156 C CB 0.243 28.066 27.740 0.137 0.000 2.037 156 C HN -0.419 7.883 8.230 0.165 0.027 0.537 157 P HA -0.247 4.202 4.420 0.050 0.000 0.215 157 P C 1.183 178.511 177.300 0.047 0.000 1.157 157 P CA 2.760 65.889 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 -2.778 117.045 119.800 0.039 0.000 2.096 158 Q HA -0.303 4.066 4.340 0.048 0.000 0.204 158 Q C 2.347 178.364 176.000 0.027 0.000 0.982 158 Q CA 3.260 59.085 55.803 0.037 0.000 0.850 158 Q CB -1.656 27.098 28.738 0.026 0.000 0.901 158 Q HN 0.487 8.779 8.270 0.037 0.000 0.422 159 V N -1.602 118.311 119.914 -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 3.095 65.371 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 -0.402 7.782 8.190 0.002 0.008 0.446 160 V N -1.040 118.805 119.914 -0.115 0.000 2.332 160 V HA -0.447 3.419 4.120 -0.423 0.000 0.248 160 V C 1.967 178.059 176.094 -0.003 0.000 1.055 160 V CA 3.522 65.677 62.300 -0.243 0.000 1.038 160 V CB -1.030 30.601 31.823 -0.320 0.000 0.651 160 V HN -0.138 7.998 8.190 -0.090 0.000 0.450 161 I N -0.709 119.967 120.570 0.178 0.000 2.226 161 I HA -0.571 3.984 4.170 0.642 0.000 0.245 161 I C 1.569 177.838 176.117 0.255 0.000 1.100 161 I CA 4.235 65.732 61.300 0.329 0.000 1.374 161 I CB -0.873 37.237 38.000 0.185 0.000 1.057 161 I HN -0.002 8.267 8.210 0.107 0.005 0.413 162 S N -0.177 115.607 115.700 0.140 0.000 2.382 162 S HA -0.378 4.163 4.470 0.118 0.000 0.228 162 S C 1.879 176.568 174.600 0.148 0.000 1.027 162 S CA 3.044 61.316 58.200 0.119 0.000 0.991 162 S CB -0.089 63.155 63.200 0.072 0.000 0.823 162 S HN -0.460 7.823 8.310 0.098 0.086 0.469 163 F N 3.275 123.172 119.950 -0.087 0.000 2.102 163 F HA -0.277 4.310 4.527 -0.092 -0.115 0.298 163 F C 1.967 177.714 175.800 -0.088 0.000 1.105 163 F CA 2.353 60.266 58.000 -0.146 0.000 1.239 163 F CB -0.252 38.571 39.000 -0.295 0.000 0.991 163 F HN -0.438 7.855 8.300 0.147 0.095 0.474 164 Y N -3.753 116.522 120.300 -0.041 0.000 2.165 164 Y HA -0.434 3.947 4.550 -0.282 0.000 0.286 164 Y C 1.661 177.505 175.900 -0.094 0.000 1.155 164 Y CA 3.121 61.147 58.100 -0.124 0.000 1.164 164 Y CB -0.682 37.792 38.460 0.022 0.000 0.978 164 Y HN -0.657 7.586 8.280 -0.062 0.000 0.513 165 E N -3.771 116.528 120.200 0.166 0.000 2.108 165 E HA -0.342 4.128 4.350 0.200 0.000 0.203 165 E C 2.495 179.127 176.600 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 -1.294 118.895 120.200 -0.019 0.000 2.046 166 E HA -0.149 4.196 4.350 -0.007 0.000 0.190 166 E C 2.109 178.639 176.600 -0.117 0.000 0.982 166 E CA 1.983 58.352 56.400 -0.051 0.000 0.800 166 E CB -0.038 29.636 29.700 -0.043 0.000 0.756 166 E HN -0.629 7.714 8.360 -0.027 0.001 0.449 167 R N -0.852 119.500 120.500 -0.246 0.000 3.541 167 R HA 0.070 4.295 4.340 -0.192 0.000 0.277 167 R C -0.095 176.088 176.300 -0.196 0.000 1.539 167 R CA -1.211 54.733 56.100 -0.260 0.000 1.338 167 R CB -1.665 28.363 30.300 -0.453 0.000 1.343 167 R HN -0.556 7.501 8.270 -0.354 0.000 0.623 168 L N -0.229 120.900 121.223 -0.156 0.000 2.506 168 L HA 0.081 4.217 4.340 -0.339 0.000 0.199 168 L C 0.920 177.565 176.870 -0.376 0.000 1.178 168 L CA 0.832 55.499 54.840 -0.289 0.000 0.868 168 L CB 0.509 42.470 42.059 -0.163 0.000 1.451 168 L HN -0.871 7.199 8.230 -0.102 0.099 0.526 169 T N -1.495 112.678 114.554 -0.634 0.000 5.310 169 T HA 0.017 4.245 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 0.533 62.399 62.100 -0.391 0.000 0.695 169 T CB -0.324 68.355 68.868 -0.314 0.000 0.596 169 T HN -0.089 7.456 8.240 -1.158 0.000 0.296 170 W N 3.487 124.817 121.300 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 -1.157 28.316 29.460 0.022 0.000 0.990 170 W HN 0.062 8.119 8.180 -0.205 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 8.268 8.280 0.157 0.106 0.496