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 2js3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGRENLYFQ GMTDTAAEDV RKIATALLKT AIEIVSEEDG DATA SEQUENCE GAHNQCKLCG ASVPWLQTGD EIKHADDCPV VIAKQILSSR PKLHAV 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 4.448 4.480 -0.054 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 G N 0.233 109.012 108.800 -0.036 0.000 4.365 2 G HA2 -0.388 3.567 3.960 -0.008 0.000 0.214 2 G HA3 -0.388 3.562 3.960 -0.016 0.000 0.214 2 G C 0.259 175.169 174.900 0.018 0.000 1.450 2 G CA 0.261 45.356 45.100 -0.009 0.000 0.937 2 G HN 0.506 8.773 8.290 -0.039 0.000 0.625 3 S N 0.276 115.999 115.700 0.038 0.000 2.557 3 S HA -0.517 3.887 4.470 -0.110 0.000 0.240 3 S C -0.519 174.106 174.600 0.041 0.000 1.210 3 S CA 1.631 59.797 58.200 -0.057 0.000 2.526 3 S CB -0.756 62.319 63.200 -0.209 0.000 1.373 3 S HN 0.088 8.380 8.310 0.051 0.049 0.497 4 S N 3.450 119.186 115.700 0.060 0.000 3.483 4 S HA 0.086 4.610 4.470 0.090 0.000 0.274 4 S C -0.398 174.322 174.600 0.199 0.000 1.289 4 S CA 0.586 58.844 58.200 0.097 0.000 0.938 4 S CB -0.472 62.758 63.200 0.051 0.000 1.453 4 S HN -0.170 8.096 8.310 0.030 0.062 0.494 5 H N -0.040 119.125 119.070 0.160 0.000 3.398 5 H HA 0.278 4.900 4.556 0.110 0.000 0.260 5 H C 0.095 175.567 175.328 0.240 0.000 1.189 5 H CA -0.535 55.603 56.048 0.150 0.000 1.145 5 H CB 1.133 30.958 29.762 0.105 0.000 1.599 5 H HN -0.190 8.099 8.280 0.073 0.035 0.615 6 H N -0.079 118.906 119.070 -0.140 0.000 4.667 6 H HA -0.054 4.470 4.556 -0.053 0.000 0.414 6 H C -1.957 173.251 175.328 -0.200 0.000 1.249 6 H CA 0.280 56.238 56.048 -0.150 0.000 1.337 6 H CB 0.237 29.868 29.762 -0.217 0.000 3.472 6 H HN 0.185 8.495 8.280 0.051 0.000 0.552 7 H N -0.579 118.424 119.070 -0.112 0.000 2.821 7 H HA 0.353 4.823 4.556 -0.144 0.000 0.373 7 H C -0.501 174.851 175.328 0.040 0.000 1.165 7 H CA -0.304 55.700 56.048 -0.073 0.000 1.154 7 H CB 1.976 31.724 29.762 -0.022 0.000 1.765 7 H HN -0.350 8.007 8.280 0.127 0.000 0.549 8 H N 4.280 123.404 119.070 0.090 0.000 2.572 8 H HA 0.123 4.765 4.556 0.142 0.000 0.248 8 H C -1.107 174.357 175.328 0.228 0.000 1.397 8 H CA -0.322 55.791 56.048 0.109 0.000 1.319 8 H CB -0.666 29.091 29.762 -0.008 0.000 1.452 8 H HN 0.125 8.531 8.280 0.210 0.000 0.535 9 H N 2.042 121.115 119.070 0.005 0.000 4.004 9 H HA -0.223 4.342 4.556 0.015 0.000 0.291 9 H C -0.887 174.509 175.328 0.113 0.000 0.724 9 H CA 0.269 56.338 56.048 0.035 0.000 0.836 9 H CB -0.013 29.757 29.762 0.013 0.000 1.308 9 H HN 0.310 8.722 8.280 0.219 0.000 0.319 10 H N 4.811 123.911 119.070 0.050 0.000 2.363 10 H HA -0.095 4.471 4.556 0.016 0.000 0.301 10 H C 0.378 175.727 175.328 0.034 0.000 1.074 10 H CA 2.022 58.070 56.048 0.000 0.000 1.354 10 H CB 0.816 30.524 29.762 -0.091 0.000 1.397 10 H HN 0.292 8.658 8.280 0.144 0.000 0.516 11 S N -5.126 110.529 115.700 -0.075 0.000 5.037 11 S HA -0.083 4.353 4.470 -0.057 0.000 0.158 11 S C -0.903 173.695 174.600 -0.003 0.000 1.095 11 S CA 0.107 58.247 58.200 -0.100 0.000 1.338 11 S CB -0.269 62.785 63.200 -0.244 0.000 1.762 11 S HN -0.535 7.796 8.310 0.035 0.000 0.498 12 S N 0.872 116.564 115.700 -0.013 0.000 3.513 12 S HA -0.191 4.269 4.470 -0.017 0.000 0.636 12 S C -0.823 173.780 174.600 0.005 0.000 2.452 12 S CA 0.739 58.931 58.200 -0.013 0.000 2.644 12 S CB 0.091 63.263 63.200 -0.048 0.000 0.331 12 S HN -0.003 8.306 8.310 -0.002 0.000 1.787 13 G N 0.894 109.700 108.800 0.011 0.000 3.257 13 G HA2 0.364 4.331 3.960 0.012 0.000 0.205 13 G HA3 0.364 4.328 3.960 0.007 0.000 0.205 13 G C -2.528 172.388 174.900 0.027 0.000 1.234 13 G CA -0.044 45.065 45.100 0.014 0.000 0.918 13 G HN 0.204 8.497 8.290 0.005 0.000 0.602 14 R N -1.949 118.562 120.500 0.018 0.000 2.762 14 R HA 0.179 4.539 4.340 0.032 0.000 0.271 14 R C -1.224 175.077 176.300 0.002 0.000 1.038 14 R CA -0.930 55.182 56.100 0.021 0.000 0.906 14 R CB 0.959 31.274 30.300 0.025 0.000 1.259 14 R HN -0.119 8.156 8.270 0.009 0.000 0.457 15 E N -1.303 118.894 120.200 -0.006 0.000 2.442 15 E HA -0.329 3.998 4.350 -0.037 0.000 0.177 15 E C -1.686 174.889 176.600 -0.041 0.000 1.505 15 E CA 0.582 56.965 56.400 -0.027 0.000 0.662 15 E CB -1.647 28.040 29.700 -0.022 0.000 1.117 15 E HN 0.342 8.704 8.360 0.003 0.000 0.375 16 N N -2.058 116.607 118.700 -0.059 0.000 3.366 16 N HA 0.442 5.140 4.740 -0.070 0.000 0.263 16 N C -0.973 174.457 175.510 -0.134 0.000 1.086 16 N CA 0.283 53.290 53.050 -0.073 0.000 1.261 16 N CB 1.917 40.380 38.487 -0.040 0.000 1.115 16 N HN -0.176 8.168 8.380 -0.061 0.000 1.031 17 L N -1.607 119.535 121.223 -0.135 0.000 2.211 17 L HA 0.401 4.502 4.340 -0.397 0.000 0.259 17 L C -0.092 176.620 176.870 -0.263 0.000 1.031 17 L CA -2.300 52.388 54.840 -0.252 0.000 0.877 17 L CB 0.717 42.696 42.059 -0.133 0.000 1.457 17 L HN 0.153 8.340 8.230 -0.072 0.000 0.466 18 Y N -0.784 119.385 120.300 -0.219 0.000 2.097 18 Y HA -0.328 4.079 4.550 -0.238 0.000 0.282 18 Y C 1.700 177.421 175.900 -0.298 0.000 1.152 18 Y CA 3.436 61.309 58.100 -0.379 0.000 1.136 18 Y CB 0.377 38.398 38.460 -0.732 0.000 0.975 18 Y HN 0.304 8.317 8.280 -0.446 0.000 0.498 19 F N -1.779 118.280 119.950 0.182 0.000 2.508 19 F HA 0.234 4.827 4.527 0.109 0.000 0.329 19 F C -0.466 175.386 175.800 0.087 0.000 1.198 19 F CA -2.784 55.286 58.000 0.117 0.000 1.268 19 F CB -1.989 37.073 39.000 0.104 0.000 1.584 19 F HN -0.479 7.741 8.300 -0.134 0.000 0.570 20 Q N 0.942 120.858 119.800 0.194 0.000 1.980 20 Q HA -0.607 3.784 4.340 0.085 0.000 0.328 20 Q C 0.154 176.199 176.000 0.076 0.000 1.949 20 Q CA 2.863 58.741 55.803 0.124 0.000 0.868 20 Q CB -1.115 27.721 28.738 0.164 0.000 1.785 20 Q HN -0.370 7.946 8.270 0.166 0.054 0.713 21 G N -3.773 105.082 108.800 0.091 0.000 2.576 21 G HA2 0.026 4.001 3.960 0.025 0.000 0.210 21 G HA3 0.026 4.011 3.960 0.041 0.000 0.210 21 G C 0.895 175.843 174.900 0.079 0.000 1.143 21 G CA 0.342 45.475 45.100 0.054 0.000 0.819 21 G HN -0.269 8.094 8.290 0.123 0.000 0.534 22 M N -2.758 116.933 119.600 0.150 0.000 2.860 22 M HA -0.475 4.264 4.480 0.328 -0.063 0.166 22 M C 0.163 176.553 176.300 0.149 0.000 0.669 22 M CA 2.695 58.125 55.300 0.216 0.000 0.635 22 M CB -1.434 31.276 32.600 0.185 0.000 2.308 22 M HN -0.160 8.232 8.290 0.170 0.000 0.268 23 T N -0.857 113.750 114.554 0.089 0.000 3.007 23 T HA -0.140 4.251 4.350 0.069 0.000 0.270 23 T C 0.110 174.843 174.700 0.055 0.000 1.107 23 T CA 3.086 65.224 62.100 0.063 0.000 1.118 23 T CB 0.191 69.081 68.868 0.037 0.000 0.889 23 T HN -0.117 8.027 8.240 0.072 0.139 0.506 24 D N -1.700 118.735 120.400 0.059 0.000 2.119 24 D HA -0.028 4.636 4.640 0.039 0.000 0.311 24 D C 1.052 177.381 176.300 0.048 0.000 1.155 24 D CA 1.441 55.465 54.000 0.040 0.000 1.036 24 D CB 0.475 41.284 40.800 0.015 0.000 1.855 24 D HN -0.113 8.234 8.370 0.074 0.068 0.523 25 T N -0.101 114.489 114.554 0.061 0.000 3.072 25 T HA -0.180 4.211 4.350 0.069 0.000 0.266 25 T C 0.842 175.611 174.700 0.115 0.000 1.127 25 T CA 2.253 64.407 62.100 0.091 0.000 1.107 25 T CB -0.607 68.324 68.868 0.105 0.000 0.910 25 T HN 0.247 8.522 8.240 0.058 0.000 0.513 26 A N 1.164 124.063 122.820 0.132 0.000 1.902 26 A HA -0.277 4.110 4.320 0.112 0.000 0.217 26 A C 1.280 178.821 177.584 -0.072 0.000 1.181 26 A CA 2.633 54.733 52.037 0.104 0.000 0.623 26 A CB -0.742 18.438 19.000 0.299 0.000 0.818 26 A HN -0.202 7.968 8.150 0.140 0.064 0.443 27 A N -3.199 119.615 122.820 -0.011 0.000 1.930 27 A HA -0.284 4.003 4.320 -0.055 0.000 0.217 27 A C 1.794 179.349 177.584 -0.049 0.000 1.175 27 A CA 2.828 54.845 52.037 -0.034 0.000 0.627 27 A CB -0.696 18.304 19.000 0.000 0.000 0.815 27 A HN -0.365 7.782 8.150 0.032 0.023 0.443 28 E N -0.822 119.361 120.200 -0.028 0.000 2.031 28 E HA -0.364 3.978 4.350 -0.014 0.000 0.193 28 E C 2.167 178.740 176.600 -0.045 0.000 0.994 28 E CA 3.163 59.547 56.400 -0.028 0.000 0.800 28 E CB -0.089 29.593 29.700 -0.030 0.000 0.752 28 E HN -0.445 7.888 8.360 -0.004 0.025 0.447 29 D N -0.599 119.748 120.400 -0.088 0.000 2.149 29 D HA -0.175 4.443 4.640 -0.037 0.000 0.201 29 D C 2.526 178.735 176.300 -0.153 0.000 0.972 29 D CA 4.014 57.951 54.000 -0.105 0.000 0.835 29 D CB -0.007 40.714 40.800 -0.133 0.000 0.966 29 D HN -0.760 7.556 8.370 -0.090 0.000 0.476 30 V N -0.366 119.408 119.914 -0.232 0.000 2.343 30 V HA -0.468 3.502 4.120 -0.250 0.000 0.247 30 V C 1.610 177.636 176.094 -0.113 0.000 1.051 30 V CA 4.345 66.510 62.300 -0.225 0.000 1.036 30 V CB -0.090 31.575 31.823 -0.263 0.000 0.654 30 V HN -0.487 7.548 8.190 -0.259 0.000 0.451 31 R N -1.990 118.463 120.500 -0.078 0.000 2.148 31 R HA -0.258 4.056 4.340 -0.043 0.000 0.227 31 R C 1.793 178.076 176.300 -0.028 0.000 1.103 31 R CA 1.990 58.065 56.100 -0.042 0.000 0.983 31 R CB -1.337 28.950 30.300 -0.023 0.000 0.874 31 R HN -0.050 8.171 8.270 -0.082 0.000 0.451 32 K N 0.986 121.371 120.400 -0.025 0.000 2.002 32 K HA -0.196 4.124 4.320 0.000 0.000 0.209 32 K C 2.354 178.938 176.600 -0.025 0.000 1.048 32 K CA 2.655 58.935 56.287 -0.010 0.000 0.930 32 K CB -0.543 31.963 32.500 0.010 0.000 0.714 32 K HN -0.643 7.464 8.250 -0.035 0.123 0.438 33 I N -5.442 115.105 120.570 -0.040 0.000 2.493 33 I HA -0.222 3.930 4.170 -0.029 0.000 0.254 33 I C 1.455 177.554 176.117 -0.030 0.000 1.160 33 I CA 2.804 64.082 61.300 -0.036 0.000 1.445 33 I CB -0.360 37.614 38.000 -0.044 0.000 1.086 33 I HN -0.543 7.635 8.210 -0.054 0.000 0.433 34 A N -0.084 122.715 122.820 -0.034 0.000 1.969 34 A HA -0.169 4.136 4.320 -0.024 0.000 0.218 34 A C 2.290 179.863 177.584 -0.018 0.000 1.169 34 A CA 2.831 54.852 52.037 -0.027 0.000 0.635 34 A CB -0.665 18.316 19.000 -0.032 0.000 0.810 34 A HN -0.133 7.894 8.150 -0.044 0.097 0.445 35 T N 1.919 116.463 114.554 -0.017 0.000 2.915 35 T HA -0.341 4.004 4.350 -0.008 0.000 0.269 35 T C 1.361 176.056 174.700 -0.009 0.000 1.071 35 T CA 4.403 66.497 62.100 -0.010 0.000 1.132 35 T CB -0.453 68.411 68.868 -0.007 0.000 0.878 35 T HN -0.165 7.941 8.240 -0.020 0.123 0.479 36 A N 0.939 123.751 122.820 -0.013 0.000 2.076 36 A HA -0.217 4.097 4.320 -0.011 0.000 0.220 36 A C 1.452 179.032 177.584 -0.006 0.000 1.160 36 A CA 2.696 54.726 52.037 -0.011 0.000 0.653 36 A CB -1.082 17.910 19.000 -0.014 0.000 0.801 36 A HN -0.474 7.542 8.150 -0.016 0.124 0.455 37 L N -3.265 117.955 121.223 -0.005 0.000 2.046 37 L HA -0.404 3.937 4.340 0.001 0.000 0.208 37 L C 1.734 178.606 176.870 0.004 0.000 1.077 37 L CA 2.802 57.642 54.840 -0.000 0.000 0.747 37 L CB -0.344 41.714 42.059 -0.001 0.000 0.896 37 L HN -0.670 7.406 8.230 -0.008 0.148 0.432 38 L N -3.805 117.420 121.223 0.003 0.000 2.240 38 L HA -0.262 4.085 4.340 0.012 0.000 0.211 38 L C 1.973 178.847 176.870 0.007 0.000 1.106 38 L CA 2.188 57.032 54.840 0.008 0.000 0.793 38 L CB -0.684 41.380 42.059 0.007 0.000 0.927 38 L HN -0.440 7.694 8.230 -0.000 0.096 0.446 39 K N -1.726 118.675 120.400 0.002 0.000 2.002 39 K HA -0.221 4.099 4.320 0.001 0.000 0.209 39 K C 1.137 177.738 176.600 0.002 0.000 1.048 39 K CA 2.508 58.795 56.287 -0.000 0.000 0.930 39 K CB 0.324 32.821 32.500 -0.005 0.000 0.714 39 K HN -0.423 7.691 8.250 -0.000 0.136 0.438 40 T N -5.551 109.004 114.554 0.002 0.000 3.207 40 T HA 0.069 4.422 4.350 0.004 0.000 0.277 40 T C -0.773 173.929 174.700 0.004 0.000 0.865 40 T CA 0.805 62.907 62.100 0.002 0.000 0.857 40 T CB 0.883 69.750 68.868 -0.001 0.000 1.240 40 T HN -0.457 7.784 8.240 0.001 0.000 0.618 41 A N 1.958 124.781 122.820 0.005 0.000 1.968 41 A HA -0.125 4.198 4.320 0.005 0.000 0.217 41 A C -0.199 177.392 177.584 0.012 0.000 1.169 41 A CA 2.029 54.070 52.037 0.006 0.000 0.638 41 A CB 0.294 19.297 19.000 0.005 0.000 0.812 41 A HN -0.711 7.441 8.150 0.003 0.000 0.446 42 I N -0.181 120.398 120.570 0.016 0.000 2.371 42 I HA -0.092 4.093 4.170 0.026 0.000 0.290 42 I C -2.061 174.070 176.117 0.025 0.000 1.028 42 I CA -0.114 61.201 61.300 0.024 0.000 1.345 42 I CB 0.557 38.574 38.000 0.029 0.000 1.407 42 I HN -0.554 7.649 8.210 0.013 0.014 0.501 43 E N 6.478 126.695 120.200 0.028 0.000 2.415 43 E HA 0.278 4.645 4.350 0.029 0.000 0.271 43 E C -2.130 174.488 176.600 0.029 0.000 1.094 43 E CA -1.627 54.788 56.400 0.024 0.000 0.881 43 E CB 2.745 32.451 29.700 0.010 0.000 1.581 43 E HN -0.294 8.085 8.360 0.031 0.000 0.460 44 I N -4.037 116.540 120.570 0.012 0.000 2.385 44 I HA 0.620 4.946 4.170 0.038 -0.133 0.294 44 I C -0.176 175.930 176.117 -0.018 0.000 0.988 44 I CA -1.268 60.032 61.300 0.000 0.000 1.265 44 I CB 1.199 39.166 38.000 -0.054 0.000 1.388 44 I HN 0.051 8.261 8.210 -0.000 0.000 0.480 45 V N 1.990 121.909 119.914 0.009 0.000 2.546 45 V HA 0.370 4.485 4.120 -0.007 0.000 0.284 45 V C -0.513 175.568 176.094 -0.022 0.000 1.050 45 V CA -1.281 61.024 62.300 0.008 0.000 0.981 45 V CB 1.204 33.053 31.823 0.042 0.000 0.990 45 V HN 0.278 8.494 8.190 0.044 0.000 0.474 46 S N 4.675 120.351 115.700 -0.040 0.000 2.592 46 S HA -0.060 4.439 4.470 -0.144 -0.115 0.271 46 S C -0.011 174.565 174.600 -0.040 0.000 1.326 46 S CA -0.009 58.144 58.200 -0.079 0.000 1.024 46 S CB 0.808 63.965 63.200 -0.071 0.000 0.921 46 S HN 0.159 8.453 8.310 -0.026 0.000 0.527 47 E N 5.380 125.528 120.200 -0.088 0.000 2.322 47 E HA 0.130 4.512 4.350 0.053 0.000 0.257 47 E C -0.344 176.243 176.600 -0.022 0.000 1.155 47 E CA -1.286 55.092 56.400 -0.036 0.000 0.936 47 E CB 1.396 31.026 29.700 -0.116 0.000 1.130 47 E HN 0.017 8.190 8.360 -0.155 0.094 0.465 48 E N 0.869 121.073 120.200 0.006 0.000 2.307 48 E HA -0.003 4.343 4.350 -0.007 0.000 0.195 48 E C 0.651 177.248 176.600 -0.006 0.000 0.975 48 E CA 1.030 57.430 56.400 0.001 0.000 0.878 48 E CB 0.553 30.261 29.700 0.014 0.000 0.845 48 E HN 0.361 8.741 8.360 0.033 0.000 0.488 49 D N 0.499 120.897 120.400 -0.004 0.000 2.084 49 D HA -0.072 4.567 4.640 -0.002 0.000 0.199 49 D C 0.150 176.436 176.300 -0.024 0.000 0.981 49 D CA 1.353 55.349 54.000 -0.007 0.000 0.841 49 D CB 1.410 42.213 40.800 0.005 0.000 0.997 49 D HN -0.368 8.314 8.370 0.005 -0.308 0.454 50 G N -2.218 106.553 108.800 -0.048 0.000 3.541 50 G HA2 -0.027 3.890 3.960 -0.072 0.000 0.236 50 G HA3 -0.027 3.905 3.960 -0.046 0.000 0.236 50 G C -1.521 173.311 174.900 -0.113 0.000 3.926 50 G CA -0.127 44.932 45.100 -0.067 0.000 0.465 50 G HN -0.134 8.122 8.290 -0.057 0.000 0.274 51 G N -0.472 108.216 108.800 -0.186 0.000 2.512 51 G HA2 0.066 3.808 3.960 -0.364 0.000 0.186 51 G HA3 0.066 3.831 3.960 -0.324 0.000 0.186 51 G C -2.937 171.691 174.900 -0.453 0.000 1.189 51 G CA 1.057 45.953 45.100 -0.340 0.000 0.994 51 G HN -0.263 7.928 8.290 -0.165 0.000 0.506 52 A N -1.165 121.236 122.820 -0.699 0.000 2.564 52 A HA 0.646 4.929 4.320 -0.372 -0.187 0.291 52 A C -2.462 174.704 177.584 -0.697 0.000 1.102 52 A CA -0.157 51.516 52.037 -0.605 0.000 0.660 52 A CB 2.728 21.385 19.000 -0.572 0.000 1.283 52 A HN 0.022 7.665 8.150 -0.844 0.000 0.430 53 H N -2.662 116.335 119.070 -0.123 0.000 2.679 53 H HA 0.295 4.944 4.556 0.155 0.000 0.360 53 H C -1.840 173.529 175.328 0.068 0.000 1.105 53 H CA -0.829 55.243 56.048 0.041 0.000 1.196 53 H CB 4.472 34.260 29.762 0.044 0.000 1.636 53 H HN 0.593 8.829 8.280 -0.073 0.000 0.531 54 N N 2.319 121.184 118.700 0.275 0.000 2.402 54 N HA 0.032 4.862 4.740 0.150 0.000 0.252 54 N C -1.668 173.926 175.510 0.141 0.000 1.118 54 N CA -0.154 53.011 53.050 0.192 0.000 0.945 54 N CB 0.401 39.014 38.487 0.210 0.000 1.147 54 N HN 0.217 8.812 8.380 0.359 0.000 0.495 55 Q N 5.352 125.213 119.800 0.101 0.000 2.309 55 Q HA 0.338 4.852 4.340 0.069 -0.133 0.273 55 Q C -1.341 174.690 176.000 0.052 0.000 1.040 55 Q CA -1.100 54.745 55.803 0.071 0.000 0.834 55 Q CB 5.081 33.854 28.738 0.058 0.000 1.345 55 Q HN -0.394 7.931 8.270 0.092 0.000 0.414 56 C N 3.647 122.973 119.300 0.044 0.000 2.657 56 C HA -0.085 4.395 4.460 0.033 0.000 0.404 56 C C 0.562 175.568 174.990 0.026 0.000 1.291 56 C CA 0.264 59.303 59.018 0.034 0.000 2.218 56 C CB 1.748 29.509 27.740 0.035 0.000 2.687 56 C HN 0.883 9.027 8.230 0.048 0.115 0.634 57 K N 4.426 124.838 120.400 0.020 0.000 2.574 57 K HA -0.116 4.213 4.320 0.014 0.000 0.193 57 K C -0.105 176.502 176.600 0.012 0.000 1.035 57 K CA 1.815 58.110 56.287 0.014 0.000 0.982 57 K CB -0.593 31.914 32.500 0.011 0.000 0.795 57 K HN 0.600 8.862 8.250 0.019 0.000 0.491 58 L N -3.766 117.466 121.223 0.015 0.000 3.660 58 L HA 0.236 4.582 4.340 0.009 0.000 0.198 58 L C 0.034 176.914 176.870 0.016 0.000 1.268 58 L CA 0.862 55.710 54.840 0.013 0.000 1.618 58 L CB 1.903 43.970 42.059 0.013 0.000 1.863 58 L HN -0.650 7.516 8.230 0.019 0.076 0.860 59 C N -3.578 115.736 119.300 0.023 0.000 3.865 59 C HA 0.235 4.710 4.460 0.025 0.000 0.297 59 C C 0.511 175.530 174.990 0.047 0.000 1.758 59 C CA -0.337 58.699 59.018 0.029 0.000 1.778 59 C CB 2.938 30.693 27.740 0.025 0.000 3.158 59 C HN -0.208 8.036 8.230 0.024 0.000 0.598 60 G N 0.859 109.686 108.800 0.045 0.000 2.470 60 G HA2 -0.298 3.700 3.960 0.064 0.000 0.220 60 G HA3 -0.298 3.685 3.960 0.039 0.000 0.220 60 G C -2.072 172.875 174.900 0.078 0.000 1.121 60 G CA 1.621 46.754 45.100 0.055 0.000 0.766 60 G HN 0.163 8.474 8.290 0.034 0.000 0.553 61 A N -3.263 119.598 122.820 0.068 0.000 2.540 61 A HA 0.743 5.330 4.320 0.101 -0.207 0.297 61 A C -2.111 175.510 177.584 0.061 0.000 1.056 61 A CA -0.875 51.208 52.037 0.076 0.000 0.700 61 A CB 3.141 22.181 19.000 0.066 0.000 1.280 61 A HN -0.849 7.294 8.150 0.054 0.040 0.398 62 S N 2.024 117.759 115.700 0.058 0.000 2.570 62 S HA 0.876 5.587 4.470 0.066 -0.201 0.286 62 S C -1.793 172.837 174.600 0.051 0.000 1.143 62 S CA 0.207 58.439 58.200 0.053 0.000 0.921 62 S CB 2.596 65.815 63.200 0.032 0.000 1.108 62 S HN 0.593 8.940 8.310 0.062 0.000 0.456 63 V N 3.971 123.930 119.914 0.075 0.000 3.088 63 V HA 0.365 4.516 4.120 0.051 0.000 0.272 63 V C -3.108 173.057 176.094 0.119 0.000 1.611 63 V CA -2.831 59.511 62.300 0.071 0.000 0.990 63 V CB 3.577 35.430 31.823 0.049 0.000 1.234 63 V HN 0.509 8.758 8.190 0.099 0.000 0.453 64 P HA -0.018 4.555 4.420 0.256 0.000 0.260 64 P C 0.758 178.112 177.300 0.089 0.000 1.172 64 P CA 0.204 63.383 63.100 0.130 0.000 0.760 64 P CB 0.012 31.731 31.700 0.031 0.000 0.773 65 W N 1.301 122.621 121.300 0.033 0.000 2.364 65 W HA -0.331 4.342 4.660 0.023 0.000 0.281 65 W C -1.011 175.511 176.519 0.004 0.000 1.219 65 W CA 1.686 59.039 57.345 0.013 0.000 1.220 65 W CB -1.258 28.195 29.460 -0.012 0.000 1.127 65 W HN 0.552 9.058 8.180 0.543 0.000 0.556 66 L N -1.901 118.786 121.223 -0.894 0.000 2.741 66 L HA 0.140 4.032 4.340 -0.745 0.000 0.237 66 L C -0.928 175.699 176.870 -0.405 0.000 1.178 66 L CA -0.713 53.594 54.840 -0.889 0.000 0.973 66 L CB -0.517 40.751 42.059 -1.319 0.000 1.255 66 L HN -0.649 6.975 8.230 -0.949 0.037 0.498 67 Q N -0.070 119.587 119.800 -0.237 0.000 2.368 67 Q HA 0.127 4.382 4.340 -0.141 0.000 0.263 67 Q C 0.349 176.305 176.000 -0.073 0.000 1.009 67 Q CA -0.687 55.038 55.803 -0.130 0.000 0.818 67 Q CB 0.931 29.618 28.738 -0.085 0.000 1.239 67 Q HN -0.230 7.727 8.270 -0.204 0.190 0.464 68 T N 7.807 122.321 114.554 -0.066 0.000 13.041 68 T HA -0.489 3.838 4.350 -0.039 0.000 0.419 68 T C 0.919 175.609 174.700 -0.018 0.000 1.441 68 T CA 2.074 64.153 62.100 -0.035 0.000 2.366 68 T CB -0.366 68.490 68.868 -0.019 0.000 2.819 68 T HN 0.944 9.135 8.240 -0.082 0.000 0.675 69 G N 0.383 109.183 108.800 0.001 0.000 2.199 69 G HA2 -0.319 3.663 3.960 0.036 0.000 0.254 69 G HA3 -0.319 3.656 3.960 0.025 0.000 0.254 69 G C -0.043 174.872 174.900 0.025 0.000 0.982 69 G CA 0.264 45.378 45.100 0.023 0.000 0.632 69 G HN 0.140 8.431 8.290 0.001 0.000 0.529 70 D N 2.604 123.014 120.400 0.016 0.000 2.107 70 D HA -0.096 4.556 4.640 0.019 0.000 0.204 70 D C 0.724 177.039 176.300 0.025 0.000 0.978 70 D CA 1.883 55.894 54.000 0.018 0.000 0.852 70 D CB 0.911 41.718 40.800 0.011 0.000 1.008 70 D HN -0.286 7.999 8.370 0.008 0.090 0.458 71 E N 0.631 120.847 120.200 0.027 0.000 2.201 71 E HA 0.112 4.488 4.350 0.043 0.000 0.272 71 E C -0.386 176.246 176.600 0.053 0.000 1.228 71 E CA -1.520 54.905 56.400 0.041 0.000 1.305 71 E CB -1.626 28.097 29.700 0.038 0.000 1.381 71 E HN -0.192 8.180 8.360 0.020 0.000 0.475 72 I N 2.974 123.578 120.570 0.057 0.000 2.752 72 I HA -0.232 3.967 4.170 0.050 0.000 0.289 72 I C -0.416 175.757 176.117 0.093 0.000 1.197 72 I CA 0.462 61.800 61.300 0.064 0.000 1.432 72 I CB 0.917 38.955 38.000 0.063 0.000 1.359 72 I HN -0.633 7.562 8.210 0.051 0.045 0.571 73 K N 8.451 128.887 120.400 0.060 0.000 2.355 73 K HA -0.089 4.243 4.320 0.019 0.000 0.270 73 K C -1.570 175.066 176.600 0.060 0.000 1.003 73 K CA 0.687 56.987 56.287 0.021 0.000 0.957 73 K CB 0.927 33.408 32.500 -0.032 0.000 0.939 73 K HN 0.247 8.523 8.250 0.044 0.000 0.482 74 H N -0.522 118.556 119.070 0.012 0.000 2.538 74 H HA 0.403 4.967 4.556 0.013 0.000 0.353 74 H C -1.543 173.790 175.328 0.009 0.000 1.109 74 H CA -2.275 53.780 56.048 0.011 0.000 1.192 74 H CB 2.617 32.385 29.762 0.010 0.000 1.555 74 H HN -0.079 7.951 8.280 -0.417 0.000 0.518 75 A N 2.841 125.703 122.820 0.070 0.000 2.253 75 A HA 0.228 4.536 4.320 -0.021 0.000 0.316 75 A C -0.451 177.188 177.584 0.092 0.000 1.327 75 A CA -1.692 50.366 52.037 0.034 0.000 0.917 75 A CB 0.905 19.914 19.000 0.015 0.000 1.162 75 A HN 0.284 8.493 8.150 0.099 0.000 0.535 76 D N 4.215 124.678 120.400 0.106 0.000 2.363 76 D HA -0.162 4.568 4.640 0.150 0.000 0.226 76 D C -0.180 176.157 176.300 0.061 0.000 1.020 76 D CA 1.880 55.952 54.000 0.120 0.000 0.892 76 D CB 0.098 40.976 40.800 0.130 0.000 0.900 76 D HN 0.483 8.893 8.370 0.066 0.000 0.531 77 D N -3.941 116.485 120.400 0.043 0.000 2.363 77 D HA -0.086 4.569 4.640 0.025 0.000 0.226 77 D C -0.373 175.942 176.300 0.025 0.000 1.020 77 D CA -0.034 53.983 54.000 0.027 0.000 0.892 77 D CB -0.376 40.434 40.800 0.018 0.000 0.900 77 D HN -0.193 8.117 8.370 0.042 0.085 0.531 78 C N 0.885 120.204 119.300 0.033 0.000 2.351 78 C HA 0.417 4.889 4.460 0.020 0.000 0.326 78 C C -1.205 173.799 174.990 0.023 0.000 1.272 78 C CA -3.467 55.567 59.018 0.026 0.000 1.650 78 C CB 2.200 29.958 27.740 0.030 0.000 2.257 78 C HN -0.597 7.568 8.230 0.046 0.093 0.505 79 P HA -0.008 4.417 4.420 0.009 0.000 0.234 79 P C -0.449 176.855 177.300 0.006 0.000 1.167 79 P CA 1.133 64.239 63.100 0.009 0.000 0.763 79 P CB -0.207 31.498 31.700 0.007 0.000 0.835 80 V N -2.006 117.914 119.914 0.009 0.000 2.719 80 V HA -0.380 3.740 4.120 0.000 0.000 0.252 80 V C 1.276 177.369 176.094 -0.002 0.000 1.065 80 V CA 3.181 65.484 62.300 0.006 0.000 1.086 80 V CB -0.022 31.809 31.823 0.013 0.000 0.700 80 V HN -0.795 7.325 8.190 0.015 0.078 0.467 81 V N -0.191 119.725 119.914 0.003 0.000 2.453 81 V HA -0.332 3.765 4.120 -0.039 0.000 0.247 81 V C 1.805 177.863 176.094 -0.059 0.000 1.048 81 V CA 4.202 66.486 62.300 -0.026 0.000 1.049 81 V CB -0.123 31.710 31.823 0.016 0.000 0.672 81 V HN -0.434 7.631 8.190 0.016 0.134 0.457 82 I N 0.157 120.709 120.570 -0.030 0.000 2.264 82 I HA -0.448 3.698 4.170 -0.040 0.000 0.248 82 I C 0.612 176.708 176.117 -0.036 0.000 1.111 82 I CA 2.411 63.693 61.300 -0.031 0.000 1.382 82 I CB -0.408 37.585 38.000 -0.011 0.000 1.060 82 I HN -0.546 7.657 8.210 -0.012 0.000 0.418 83 A N -1.121 121.680 122.820 -0.031 0.000 1.908 83 A HA -0.403 3.899 4.320 -0.030 0.000 0.218 83 A C 1.724 179.284 177.584 -0.039 0.000 1.181 83 A CA 3.775 55.793 52.037 -0.031 0.000 0.627 83 A CB -1.152 17.832 19.000 -0.025 0.000 0.818 83 A HN -0.235 7.887 8.150 -0.024 0.013 0.445 84 K N -1.828 118.541 120.400 -0.052 0.000 2.063 84 K HA -0.353 3.940 4.320 -0.044 0.000 0.208 84 K C 2.430 178.988 176.600 -0.070 0.000 1.048 84 K CA 3.493 59.742 56.287 -0.063 0.000 0.928 84 K CB -0.583 31.861 32.500 -0.093 0.000 0.713 84 K HN -0.601 7.533 8.250 -0.053 0.084 0.442 85 Q N -0.030 119.719 119.800 -0.085 0.000 2.119 85 Q HA -0.240 4.052 4.340 -0.080 0.000 0.201 85 Q C 2.510 178.485 176.000 -0.041 0.000 0.972 85 Q CA 3.162 58.921 55.803 -0.073 0.000 0.847 85 Q CB -0.089 28.602 28.738 -0.078 0.000 0.903 85 Q HN -0.545 7.587 8.270 -0.092 0.082 0.433 86 I N 0.217 120.767 120.570 -0.034 0.000 2.142 86 I HA -0.487 3.674 4.170 -0.016 0.000 0.240 86 I C 1.577 177.682 176.117 -0.019 0.000 1.078 86 I CA 4.216 65.502 61.300 -0.022 0.000 1.343 86 I CB 0.039 38.025 38.000 -0.023 0.000 1.046 86 I HN 0.213 8.321 8.210 -0.039 0.078 0.405 87 L N -5.804 115.406 121.223 -0.023 0.000 2.376 87 L HA -0.076 4.257 4.340 -0.012 0.000 0.219 87 L C 0.860 177.723 176.870 -0.011 0.000 1.133 87 L CA 2.287 57.118 54.840 -0.016 0.000 0.816 87 L CB -0.855 41.194 42.059 -0.016 0.000 0.933 87 L HN -0.410 7.803 8.230 -0.028 0.000 0.449 88 S N -1.350 114.339 115.700 -0.018 0.000 2.425 88 S HA -0.018 4.447 4.470 -0.008 0.000 0.225 88 S C 0.938 175.534 174.600 -0.006 0.000 1.024 88 S CA 2.274 60.466 58.200 -0.014 0.000 0.951 88 S CB 0.414 63.599 63.200 -0.025 0.000 0.796 88 S HN -0.411 7.738 8.310 -0.026 0.146 0.498 89 S N 0.790 116.485 115.700 -0.008 0.000 2.345 89 S HA -0.035 4.436 4.470 0.001 0.000 0.219 89 S C -0.687 173.916 174.600 0.006 0.000 1.031 89 S CA 2.268 60.468 58.200 -0.000 0.000 0.984 89 S CB 0.673 63.872 63.200 -0.002 0.000 0.874 89 S HN -0.246 7.960 8.310 -0.013 0.096 0.451 90 R N -2.124 118.379 120.500 0.004 0.000 3.577 90 R HA -0.367 3.977 4.340 0.006 0.000 0.589 90 R C -2.720 173.589 176.300 0.015 0.000 0.309 90 R CA 0.046 56.151 56.100 0.009 0.000 1.817 90 R CB -2.733 27.574 30.300 0.012 0.000 1.018 90 R HN -0.228 8.042 8.270 -0.000 0.000 0.587 91 P HA -0.034 4.399 4.420 0.022 0.000 0.271 91 P C -0.722 176.595 177.300 0.028 0.000 1.226 91 P CA -0.008 63.105 63.100 0.023 0.000 0.765 91 P CB 0.048 31.762 31.700 0.023 0.000 0.835 92 K N 2.718 123.137 120.400 0.033 0.000 2.213 92 K HA 0.218 4.563 4.320 0.042 0.000 0.270 92 K C -0.429 176.205 176.600 0.057 0.000 1.002 92 K CA -0.626 55.688 56.287 0.045 0.000 0.868 92 K CB 1.287 33.816 32.500 0.049 0.000 1.093 92 K HN 0.109 8.377 8.250 0.030 0.000 0.454 93 L N 3.992 125.250 121.223 0.057 0.000 2.264 93 L HA 0.156 4.536 4.340 0.066 0.000 0.287 93 L C -0.407 176.511 176.870 0.079 0.000 1.039 93 L CA -0.538 54.338 54.840 0.060 0.000 0.829 93 L CB 0.291 42.371 42.059 0.035 0.000 1.211 93 L HN 0.341 8.600 8.230 0.048 0.000 0.427 94 H N 6.502 125.576 119.070 0.007 0.000 2.761 94 H HA 0.187 4.747 4.556 0.006 0.000 0.284 94 H C -1.116 174.215 175.328 0.005 0.000 1.105 94 H CA -0.045 56.007 56.048 0.006 0.000 1.352 94 H CB -0.062 29.703 29.762 0.006 0.000 1.423 94 H HN 0.457 8.842 8.280 0.175 0.000 0.464 95 A N 6.060 128.694 122.820 -0.310 0.000 2.556 95 A HA 0.173 4.375 4.320 -0.197 0.000 0.294 95 A C -1.720 175.706 177.584 -0.263 0.000 1.091 95 A CA -0.321 51.579 52.037 -0.228 0.000 0.704 95 A CB 1.477 20.422 19.000 -0.092 0.000 1.300 95 A HN 0.328 8.303 8.150 -0.291 0.000 0.406 96 V N 0.000 119.810 119.914 -0.174 0.000 2.409 96 V HA 0.000 4.035 4.120 -0.142 0.000 0.244 96 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 96 V CB 0.000 31.770 31.823 -0.087 0.000 1.184 96 V HN 0.000 8.111 8.190 -0.131 0.000 0.556