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 2yqe_1_A DATA FIRST_RESID 72 DATA SEQUENCE GSSGSSGTRV KLNYLDQIAK FWEIQGSSLK IPNVERKILD LYSLSKIVIE DATA SEQUENCE EGGYEAICKD RRWARVAQRL HYPPGKNIGS LLRSHYERII YPYEMFQSGA 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 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 72 G C 0.000 174.903 174.900 0.004 0.000 0.946 72 G CA 0.000 45.102 45.100 0.004 0.000 0.502 73 S N 0.729 116.432 115.700 0.005 0.000 2.570 73 S HA 0.499 4.972 4.470 0.005 0.000 0.286 73 S C -1.209 173.395 174.600 0.006 0.000 1.099 73 S CA -0.192 58.011 58.200 0.005 0.000 0.913 73 S CB 1.849 65.052 63.200 0.005 0.000 1.085 73 S HN 0.030 8.343 8.310 0.005 0.000 0.480 74 S N 0.532 116.236 115.700 0.006 0.000 2.667 74 S HA 0.432 4.907 4.470 0.008 0.000 0.292 74 S C -0.670 173.934 174.600 0.007 0.000 1.126 74 S CA -0.105 58.099 58.200 0.007 0.000 0.881 74 S CB 1.492 64.697 63.200 0.007 0.000 1.132 74 S HN 0.057 8.370 8.310 0.005 0.000 0.492 75 G N 0.804 109.610 108.800 0.008 0.000 3.302 75 G HA2 0.660 4.625 3.960 0.007 0.000 0.170 75 G HA3 0.660 4.626 3.960 0.009 0.000 0.170 75 G C -2.054 172.852 174.900 0.010 0.000 1.119 75 G CA -0.778 44.327 45.100 0.008 0.000 0.826 75 G HN 0.622 8.918 8.290 0.010 0.000 0.646 76 S N -0.976 114.730 115.700 0.011 0.000 2.579 76 S HA -0.009 4.470 4.470 0.015 0.000 0.290 76 S C -0.987 173.622 174.600 0.014 0.000 1.123 76 S CA -0.422 57.785 58.200 0.013 0.000 0.894 76 S CB 1.802 65.008 63.200 0.010 0.000 1.095 76 S HN -0.048 8.268 8.310 0.010 0.000 0.450 77 S N 2.778 118.490 115.700 0.020 0.000 2.552 77 S HA 0.087 4.572 4.470 0.024 0.000 0.289 77 S C -0.304 174.307 174.600 0.018 0.000 1.304 77 S CA -0.268 57.947 58.200 0.025 0.000 1.063 77 S CB 0.653 63.877 63.200 0.039 0.000 0.848 77 S HN 0.169 8.492 8.310 0.022 0.000 0.499 78 G N 2.511 111.317 108.800 0.009 0.000 3.187 78 G HA2 -0.023 3.937 3.960 0.000 0.000 0.175 78 G HA3 -0.023 3.932 3.960 -0.008 0.000 0.175 78 G C -1.044 173.837 174.900 -0.031 0.000 1.112 78 G CA 0.401 45.498 45.100 -0.006 0.000 0.821 78 G HN -0.152 8.144 8.290 0.009 0.000 0.636 79 T N 0.932 115.458 114.554 -0.047 0.000 3.332 79 T HA 0.342 4.611 4.350 -0.135 0.000 0.246 79 T C 0.556 175.205 174.700 -0.086 0.000 0.943 79 T CA -1.453 60.594 62.100 -0.088 0.000 0.922 79 T CB -0.290 68.535 68.868 -0.072 0.000 1.086 79 T HN -0.169 8.052 8.240 -0.033 0.000 0.590 80 R N 0.227 120.689 120.500 -0.063 0.000 2.054 80 R HA -0.044 4.277 4.340 -0.032 0.000 0.223 80 R C 1.895 178.166 176.300 -0.049 0.000 1.176 80 R CA 1.615 57.692 56.100 -0.038 0.000 0.934 80 R CB -0.393 29.902 30.300 -0.009 0.000 0.828 80 R HN -0.082 8.055 8.270 -0.050 0.102 0.441 81 V N 0.192 120.085 119.914 -0.035 0.000 2.343 81 V HA -0.303 3.839 4.120 0.037 0.000 0.247 81 V C 1.325 177.334 176.094 -0.141 0.000 1.051 81 V CA 3.334 65.635 62.300 0.002 0.000 1.036 81 V CB -0.373 31.519 31.823 0.114 0.000 0.654 81 V HN 0.161 8.342 8.190 -0.015 0.000 0.451 82 K N -1.260 118.844 120.400 -0.494 0.000 2.259 82 K HA -0.387 2.408 4.320 -2.543 0.000 0.206 82 K C 1.774 178.124 176.600 -0.417 0.000 1.044 82 K CA 2.698 58.325 56.287 -1.101 0.000 0.931 82 K CB -0.513 31.458 32.500 -0.882 0.000 0.726 82 K HN 0.314 8.341 8.250 -0.371 0.000 0.467 83 L N -3.863 117.252 121.223 -0.180 0.000 2.127 83 L HA -0.212 4.099 4.340 -0.049 0.000 0.203 83 L C 1.530 178.417 176.870 0.028 0.000 1.080 83 L CA 2.275 57.083 54.840 -0.054 0.000 0.768 83 L CB -0.323 41.712 42.059 -0.041 0.000 0.924 83 L HN -0.624 7.348 8.230 -0.173 0.154 0.444 84 N N -0.035 118.695 118.700 0.050 0.000 2.091 84 N HA -0.410 4.371 4.740 0.069 0.000 0.193 84 N C 1.903 177.506 175.510 0.155 0.000 1.021 84 N CA 3.075 56.185 53.050 0.101 0.000 0.862 84 N CB -0.566 37.996 38.487 0.125 0.000 1.018 84 N HN -0.178 8.115 8.380 0.016 0.097 0.429 85 Y N 0.407 120.768 120.300 0.102 0.000 2.145 85 Y HA -0.282 4.379 4.550 0.184 0.000 0.286 85 Y C 2.150 178.058 175.900 0.012 0.000 1.145 85 Y CA 4.039 62.219 58.100 0.133 0.000 1.148 85 Y CB 0.028 38.652 38.460 0.273 0.000 0.981 85 Y HN -0.632 7.824 8.280 0.314 0.012 0.507 86 L N -1.993 119.317 121.223 0.144 0.000 2.005 86 L HA -0.543 3.814 4.340 0.028 0.000 0.207 86 L C 2.082 178.945 176.870 -0.013 0.000 1.072 86 L CA 3.132 57.999 54.840 0.044 0.000 0.744 86 L CB -0.587 41.505 42.059 0.055 0.000 0.895 86 L HN -0.408 7.850 8.230 0.192 0.087 0.433 87 D N -1.409 118.998 120.400 0.011 0.000 2.144 87 D HA -0.307 4.339 4.640 0.009 0.000 0.199 87 D C 2.839 179.143 176.300 0.008 0.000 0.984 87 D CA 4.034 58.041 54.000 0.011 0.000 0.834 87 D CB -0.428 40.385 40.800 0.022 0.000 0.955 87 D HN -0.014 8.374 8.370 0.031 0.000 0.465 88 Q N -0.201 119.598 119.800 -0.002 0.000 1.965 88 Q HA -0.280 4.099 4.340 0.065 0.000 0.200 88 Q C 2.596 178.602 176.000 0.009 0.000 0.981 88 Q CA 3.203 59.029 55.803 0.038 0.000 0.834 88 Q CB 0.277 29.077 28.738 0.103 0.000 0.900 88 Q HN -0.003 8.066 8.270 -0.002 0.199 0.426 89 I N -0.963 119.421 120.570 -0.311 0.000 2.335 89 I HA -0.489 3.477 4.170 -0.340 0.000 0.251 89 I C 1.237 177.357 176.117 0.005 0.000 1.129 89 I CA 2.839 63.859 61.300 -0.468 0.000 1.402 89 I CB 0.004 37.435 38.000 -0.949 0.000 1.069 89 I HN -0.136 7.777 8.210 -0.495 0.000 0.424 90 A N 0.317 123.147 122.820 0.017 0.000 1.841 90 A HA -0.409 4.020 4.320 0.181 0.000 0.214 90 A C 1.317 178.933 177.584 0.054 0.000 1.195 90 A CA 3.239 55.327 52.037 0.083 0.000 0.611 90 A CB -0.945 18.076 19.000 0.033 0.000 0.835 90 A HN 0.225 8.322 8.150 -0.054 0.021 0.443 91 K N -0.590 119.828 120.400 0.030 0.000 2.293 91 K HA -0.307 4.274 4.320 0.006 -0.257 0.204 91 K C 1.942 178.539 176.600 -0.005 0.000 1.045 91 K CA 2.612 58.909 56.287 0.017 0.000 0.933 91 K CB -0.173 32.344 32.500 0.028 0.000 0.736 91 K HN -0.244 7.911 8.250 0.026 0.111 0.463 92 F N -1.951 117.879 119.950 -0.199 0.000 2.262 92 F HA -0.045 4.225 4.527 -0.430 0.000 0.292 92 F C 0.736 176.305 175.800 -0.384 0.000 1.081 92 F CA 2.174 59.923 58.000 -0.419 0.000 1.355 92 F CB 0.295 38.931 39.000 -0.607 0.000 1.069 92 F HN -0.791 7.403 8.300 0.084 0.156 0.506 93 W N -1.317 119.665 121.300 -0.530 0.000 2.413 93 W HA -0.421 3.680 4.660 -0.932 0.000 0.315 93 W C 1.664 177.962 176.519 -0.369 0.000 1.186 93 W CA 2.986 59.983 57.345 -0.581 0.000 1.326 93 W CB 0.401 29.669 29.460 -0.321 0.000 1.153 93 W HN -0.872 7.140 8.180 -0.134 0.087 0.489 94 E N -1.730 118.490 120.200 0.033 0.000 2.236 94 E HA -0.475 3.872 4.350 -0.005 0.000 0.205 94 E C 1.909 178.476 176.600 -0.055 0.000 1.028 94 E CA 2.816 59.208 56.400 -0.012 0.000 0.827 94 E CB -0.851 28.844 29.700 -0.009 0.000 0.735 94 E HN 0.111 8.521 8.360 0.083 0.000 0.470 95 I N -1.911 118.591 120.570 -0.112 0.000 2.193 95 I HA -0.364 3.764 4.170 -0.070 0.000 0.240 95 I C 1.775 177.815 176.117 -0.128 0.000 1.084 95 I CA 2.632 63.863 61.300 -0.116 0.000 1.365 95 I CB -0.232 37.687 38.000 -0.134 0.000 1.064 95 I HN -0.596 7.487 8.210 -0.151 0.036 0.410 96 Q N -2.219 117.447 119.800 -0.224 0.000 2.133 96 Q HA -0.289 3.962 4.340 -0.149 0.000 0.208 96 Q C 1.196 177.160 176.000 -0.060 0.000 0.991 96 Q CA 2.011 57.714 55.803 -0.167 0.000 0.867 96 Q CB 0.197 28.797 28.738 -0.230 0.000 0.911 96 Q HN -0.360 7.625 8.270 -0.369 0.063 0.417 97 G N -3.022 105.754 108.800 -0.040 0.000 3.465 97 G HA2 -0.234 3.708 3.960 -0.031 0.000 0.196 97 G HA3 -0.234 3.713 3.960 -0.021 0.000 0.196 97 G C -0.973 173.909 174.900 -0.030 0.000 1.170 97 G CA -0.318 44.766 45.100 -0.027 0.000 0.887 97 G HN -0.080 8.172 8.290 -0.045 0.011 0.444 98 S N 3.502 119.187 115.700 -0.026 0.000 2.448 98 S HA 0.105 4.522 4.470 -0.087 0.000 0.279 98 S C 0.330 174.854 174.600 -0.128 0.000 1.195 98 S CA -0.578 57.567 58.200 -0.092 0.000 1.051 98 S CB 0.162 63.271 63.200 -0.151 0.000 0.948 98 S HN -0.183 8.134 8.310 0.012 0.000 0.493 99 S N 5.905 121.531 115.700 -0.124 0.000 2.566 99 S HA -0.202 4.227 4.470 -0.068 0.000 0.280 99 S C -0.222 174.241 174.600 -0.229 0.000 1.343 99 S CA 0.156 58.284 58.200 -0.120 0.000 1.036 99 S CB 0.618 63.761 63.200 -0.094 0.000 0.866 99 S HN 0.142 8.388 8.310 -0.106 0.000 0.526 100 L N 1.962 123.076 121.223 -0.182 0.000 2.369 100 L HA 0.003 3.995 4.340 -0.579 0.000 0.279 100 L C -0.724 176.016 176.870 -0.217 0.000 1.108 100 L CA 0.406 55.079 54.840 -0.279 0.000 0.852 100 L CB -0.038 41.974 42.059 -0.077 0.000 1.169 100 L HN 0.083 8.263 8.230 -0.085 0.000 0.452 101 K N 6.080 126.314 120.400 -0.277 0.000 2.259 101 K HA 0.293 4.530 4.320 -0.138 0.000 0.252 101 K C -1.164 175.330 176.600 -0.177 0.000 0.936 101 K CA -1.118 55.056 56.287 -0.189 0.000 0.810 101 K CB 2.009 34.400 32.500 -0.181 0.000 1.143 101 K HN 0.179 8.185 8.250 -0.407 0.000 0.427 102 I N 4.738 125.233 120.570 -0.124 0.000 2.354 102 I HA 0.260 4.335 4.170 -0.159 0.000 0.292 102 I C -1.313 174.728 176.117 -0.126 0.000 0.989 102 I CA -3.634 57.593 61.300 -0.122 0.000 1.188 102 I CB 0.493 38.457 38.000 -0.059 0.000 1.342 102 I HN 0.261 8.412 8.210 -0.099 0.000 0.457 103 P HA 0.053 4.423 4.420 -0.083 0.000 0.272 103 P C -1.766 175.514 177.300 -0.035 0.000 1.223 103 P CA -0.929 62.081 63.100 -0.149 0.000 0.784 103 P CB 0.787 32.249 31.700 -0.397 0.000 0.923 104 N N -0.285 118.430 118.700 0.024 0.000 2.457 104 N HA 0.094 4.861 4.740 0.045 0.000 0.250 104 N C -0.538 175.018 175.510 0.077 0.000 0.982 104 N CA -0.060 53.017 53.050 0.046 0.000 0.941 104 N CB 1.008 39.513 38.487 0.031 0.000 1.120 104 N HN 0.012 8.410 8.380 0.030 0.000 0.505 105 V N 3.835 123.809 119.914 0.100 0.000 2.495 105 V HA 0.073 4.231 4.120 0.063 0.000 0.298 105 V C -0.327 175.838 176.094 0.119 0.000 1.031 105 V CA -0.617 61.739 62.300 0.093 0.000 0.871 105 V CB 2.028 33.904 31.823 0.089 0.000 0.988 105 V HN -0.208 8.047 8.190 0.109 0.000 0.432 106 E N 4.336 124.583 120.200 0.079 0.000 2.287 106 E HA -0.357 4.037 4.350 0.072 0.000 0.229 106 E C -0.746 175.912 176.600 0.098 0.000 1.194 106 E CA 0.694 57.159 56.400 0.108 0.000 0.704 106 E CB -2.113 27.724 29.700 0.227 0.000 1.216 106 E HN 0.598 8.980 8.360 0.037 0.000 0.381 107 R N -7.424 113.115 120.500 0.065 0.000 3.358 107 R HA -0.377 3.988 4.340 0.041 0.000 0.248 107 R C -1.017 175.317 176.300 0.057 0.000 0.981 107 R CA 1.150 57.280 56.100 0.051 0.000 0.662 107 R CB -1.501 28.824 30.300 0.041 0.000 1.037 107 R HN 0.289 8.591 8.270 0.054 0.000 0.460 108 K N -2.410 118.034 120.400 0.073 0.000 2.587 108 K HA 0.133 4.483 4.320 0.049 0.000 0.276 108 K C -2.192 174.455 176.600 0.078 0.000 0.956 108 K CA -1.929 54.400 56.287 0.070 0.000 0.857 108 K CB 3.132 35.679 32.500 0.079 0.000 1.431 108 K HN -0.770 7.516 8.250 0.082 0.014 0.420 109 I N 2.154 122.758 120.570 0.056 0.000 2.710 109 I HA -0.244 3.953 4.170 0.044 0.000 0.286 109 I C -1.358 174.808 176.117 0.081 0.000 1.181 109 I CA 0.583 61.915 61.300 0.052 0.000 1.430 109 I CB 0.700 38.720 38.000 0.032 0.000 1.367 109 I HN 0.104 8.340 8.210 0.043 0.000 0.577 110 L N 8.788 130.062 121.223 0.085 0.000 2.305 110 L HA 0.182 4.631 4.340 0.180 0.000 0.281 110 L C -0.452 176.480 176.870 0.102 0.000 1.085 110 L CA -0.445 54.471 54.840 0.127 0.000 0.813 110 L CB 1.094 43.225 42.059 0.121 0.000 1.157 110 L HN -0.107 8.156 8.230 0.055 0.000 0.436 111 D N 7.205 127.675 120.400 0.116 0.000 2.631 111 D HA 0.121 4.823 4.640 0.103 0.000 0.227 111 D C 0.919 177.280 176.300 0.101 0.000 1.146 111 D CA -2.050 52.015 54.000 0.109 0.000 1.009 111 D CB -1.046 39.819 40.800 0.108 0.000 1.057 111 D HN 0.380 8.831 8.370 0.134 0.000 0.509 112 L N 0.269 121.554 121.223 0.102 0.000 2.270 112 L HA -0.351 4.062 4.340 0.121 0.000 0.217 112 L C 0.508 177.275 176.870 -0.173 0.000 1.107 112 L CA 2.606 57.499 54.840 0.089 0.000 0.772 112 L CB -0.917 41.261 42.059 0.198 0.000 0.902 112 L HN -0.548 7.704 8.230 0.107 0.042 0.439 113 Y N 0.336 120.430 120.300 -0.343 0.000 2.184 113 Y HA -0.299 3.287 4.550 -1.608 0.000 0.290 113 Y C 1.524 177.209 175.900 -0.357 0.000 1.129 113 Y CA 2.689 60.397 58.100 -0.653 0.000 1.144 113 Y CB -0.191 38.102 38.460 -0.278 0.000 0.995 113 Y HN -0.595 7.816 8.280 0.088 -0.078 0.513 114 S N 0.008 115.550 115.700 -0.263 0.000 2.345 114 S HA -0.382 3.791 4.470 -0.496 0.000 0.220 114 S C 1.847 176.344 174.600 -0.172 0.000 1.031 114 S CA 3.485 61.529 58.200 -0.261 0.000 0.996 114 S CB -0.315 62.872 63.200 -0.021 0.000 0.882 114 S HN -0.411 8.068 8.310 0.031 -0.151 0.445 115 L N 1.170 122.380 121.223 -0.022 0.000 1.963 115 L HA -0.392 4.037 4.340 0.148 0.000 0.220 115 L C 1.038 177.984 176.870 0.126 0.000 1.076 115 L CA 3.443 58.357 54.840 0.123 0.000 0.772 115 L CB -0.332 41.875 42.059 0.246 0.000 0.892 115 L HN -0.611 7.623 8.230 0.007 0.000 0.435 116 S N -0.895 114.853 115.700 0.081 0.000 2.353 116 S HA -0.480 4.259 4.470 0.448 0.000 0.222 116 S C 2.098 176.721 174.600 0.039 0.000 1.035 116 S CA 3.704 62.011 58.200 0.179 0.000 1.025 116 S CB -0.488 62.799 63.200 0.145 0.000 0.902 116 S HN -0.506 7.796 8.310 -0.013 0.000 0.440 117 K N 2.151 122.423 120.400 -0.214 0.000 2.000 117 K HA -0.345 3.893 4.320 -0.136 0.000 0.218 117 K C 2.629 179.167 176.600 -0.103 0.000 1.053 117 K CA 2.688 58.837 56.287 -0.230 0.000 0.946 117 K CB -0.422 31.753 32.500 -0.541 0.000 0.723 117 K HN -0.554 7.444 8.250 -0.420 0.000 0.446 118 I N -0.771 119.738 120.570 -0.101 0.000 2.068 118 I HA -0.582 3.551 4.170 -0.062 0.000 0.238 118 I C 1.803 177.898 176.117 -0.036 0.000 1.046 118 I CA 3.873 65.141 61.300 -0.054 0.000 1.306 118 I CB -0.288 37.694 38.000 -0.030 0.000 1.023 118 I HN 0.078 8.201 8.210 -0.145 0.000 0.399 119 V N -0.405 119.504 119.914 -0.008 0.000 2.226 119 V HA -0.660 3.375 4.120 -0.142 0.000 0.254 119 V C 2.013 178.094 176.094 -0.022 0.000 1.065 119 V CA 4.988 67.261 62.300 -0.045 0.000 1.039 119 V CB -0.183 31.660 31.823 0.032 0.000 0.653 119 V HN -0.537 7.674 8.190 0.034 0.000 0.450 120 I N -2.261 118.337 120.570 0.046 0.000 2.143 120 I HA -0.663 3.544 4.170 0.062 0.000 0.245 120 I C 2.513 178.633 176.117 0.006 0.000 1.068 120 I CA 3.785 65.114 61.300 0.048 0.000 1.326 120 I CB -0.574 37.470 38.000 0.074 0.000 1.028 120 I HN -0.407 7.857 8.210 0.090 0.000 0.412 121 E N -1.079 119.114 120.200 -0.012 0.000 2.028 121 E HA -0.331 4.012 4.350 -0.012 0.000 0.191 121 E C 2.515 179.092 176.600 -0.038 0.000 0.988 121 E CA 2.571 58.958 56.400 -0.022 0.000 0.799 121 E CB -0.190 29.493 29.700 -0.028 0.000 0.755 121 E HN -0.389 7.877 8.360 -0.014 0.085 0.447 122 E N -1.845 118.319 120.200 -0.059 0.000 2.113 122 E HA -0.331 3.975 4.350 -0.073 0.000 0.210 122 E C 1.361 177.914 176.600 -0.080 0.000 1.040 122 E CA 2.069 58.419 56.400 -0.083 0.000 0.847 122 E CB 0.523 30.144 29.700 -0.131 0.000 0.755 122 E HN 0.136 8.352 8.360 -0.060 0.108 0.459 123 G N -4.477 104.277 108.800 -0.077 0.000 3.829 123 G HA2 -0.010 3.925 3.960 -0.041 0.000 0.226 123 G HA3 -0.010 3.906 3.960 -0.073 0.000 0.226 123 G C -1.652 173.213 174.900 -0.058 0.000 1.243 123 G CA -0.281 44.781 45.100 -0.062 0.000 1.211 123 G HN -0.271 7.975 8.290 -0.076 -0.002 0.641 124 G N -0.473 108.304 108.800 -0.038 0.000 2.685 124 G HA2 -0.373 3.617 3.960 0.050 0.000 0.387 124 G HA3 -0.373 3.596 3.960 0.016 0.000 0.387 124 G C -1.179 173.702 174.900 -0.032 0.000 1.324 124 G CA -0.381 44.722 45.100 0.005 0.000 0.878 124 G HN -0.796 7.473 8.290 -0.034 0.000 0.527 125 Y N 1.256 121.497 120.300 -0.097 0.000 2.262 125 Y HA -0.229 4.141 4.550 -0.301 0.000 0.295 125 Y C 0.864 176.672 175.900 -0.154 0.000 1.121 125 Y CA 3.055 61.051 58.100 -0.174 0.000 1.144 125 Y CB 0.398 38.786 38.460 -0.119 0.000 1.043 125 Y HN 0.230 8.629 8.280 0.198 0.000 0.528 126 E N -0.875 119.388 120.200 0.106 0.000 2.085 126 E HA -0.445 3.897 4.350 -0.014 0.000 0.194 126 E C 2.133 178.642 176.600 -0.152 0.000 0.994 126 E CA 3.754 60.157 56.400 0.005 0.000 0.801 126 E CB -0.701 29.061 29.700 0.103 0.000 0.743 126 E HN 0.488 9.010 8.360 0.270 0.000 0.453 127 A N -1.099 121.636 122.820 -0.141 0.000 1.828 127 A HA -0.268 3.980 4.320 -0.120 0.000 0.215 127 A C 1.721 179.148 177.584 -0.261 0.000 1.203 127 A CA 3.131 55.073 52.037 -0.159 0.000 0.614 127 A CB -0.566 18.362 19.000 -0.120 0.000 0.844 127 A HN -0.056 8.031 8.150 -0.091 0.009 0.445 128 I N -4.640 115.712 120.570 -0.363 0.000 2.315 128 I HA -0.447 3.496 4.170 -0.379 0.000 0.251 128 I C 1.516 177.230 176.117 -0.672 0.000 1.125 128 I CA 2.322 63.314 61.300 -0.514 0.000 1.392 128 I CB -0.825 36.774 38.000 -0.669 0.000 1.065 128 I HN -0.705 7.311 8.210 -0.323 0.000 0.424 129 C N -0.159 118.715 119.300 -0.710 0.000 2.466 129 C HA -0.365 3.698 4.460 -0.661 0.000 0.278 129 C C 2.504 177.346 174.990 -0.247 0.000 1.288 129 C CA 5.461 64.146 59.018 -0.555 0.000 1.722 129 C CB -0.950 26.407 27.740 -0.638 0.000 2.017 129 C HN 0.185 7.985 8.230 -0.672 0.027 0.488 130 K N 0.849 121.124 120.400 -0.208 0.000 2.097 130 K HA -0.246 4.030 4.320 -0.073 0.000 0.205 130 K C 0.634 177.173 176.600 -0.102 0.000 1.050 130 K CA 2.744 58.964 56.287 -0.112 0.000 0.938 130 K CB 0.015 32.463 32.500 -0.088 0.000 0.718 130 K HN -0.212 7.800 8.250 -0.248 0.089 0.442 131 D N -2.542 117.772 120.400 -0.144 0.000 2.370 131 D HA 0.163 4.755 4.640 -0.080 0.000 0.230 131 D C -1.589 174.643 176.300 -0.114 0.000 1.143 131 D CA -0.368 53.563 54.000 -0.115 0.000 0.834 131 D CB -0.620 40.106 40.800 -0.123 0.000 0.944 131 D HN -0.471 7.769 8.370 -0.196 0.013 0.504 132 R N -3.474 116.962 120.500 -0.107 0.000 3.358 132 R HA -0.468 3.886 4.340 0.024 0.000 0.248 132 R C 0.793 177.054 176.300 -0.065 0.000 0.981 132 R CA 1.360 57.440 56.100 -0.033 0.000 0.662 132 R CB -2.886 27.427 30.300 0.023 0.000 1.037 132 R HN -0.491 7.508 8.270 -0.112 0.203 0.460 133 R N -2.921 117.451 120.500 -0.213 0.000 2.280 133 R HA -0.138 4.140 4.340 -0.103 0.000 0.207 133 R C 1.510 177.739 176.300 -0.118 0.000 1.043 133 R CA 1.907 57.895 56.100 -0.187 0.000 1.006 133 R CB -0.705 29.436 30.300 -0.265 0.000 0.885 133 R HN 0.320 8.283 8.270 -0.322 0.114 0.467 134 W N -0.971 120.287 121.300 -0.070 0.000 2.276 134 W HA -0.493 4.140 4.660 -0.045 0.000 0.307 134 W C 1.267 177.774 176.519 -0.019 0.000 1.240 134 W CA 3.020 60.336 57.345 -0.049 0.000 1.249 134 W CB -0.892 28.532 29.460 -0.060 0.000 1.140 134 W HN -0.252 7.701 8.180 -0.281 0.058 0.519 135 A N -2.358 120.580 122.820 0.197 0.000 1.865 135 A HA -0.508 3.888 4.320 0.127 0.000 0.217 135 A C 1.982 179.621 177.584 0.092 0.000 1.191 135 A CA 3.106 55.215 52.037 0.119 0.000 0.623 135 A CB -0.943 18.099 19.000 0.071 0.000 0.826 135 A HN -0.449 7.782 8.150 0.171 0.022 0.444 136 R N -1.879 118.649 120.500 0.048 0.000 2.092 136 R HA -0.246 4.106 4.340 0.020 0.000 0.231 136 R C 2.620 178.942 176.300 0.036 0.000 1.119 136 R CA 2.275 58.387 56.100 0.020 0.000 0.970 136 R CB -0.426 29.862 30.300 -0.020 0.000 0.864 136 R HN -0.289 7.923 8.270 0.028 0.075 0.440 137 V N -0.504 119.443 119.914 0.054 0.000 2.392 137 V HA -0.432 3.707 4.120 0.032 0.000 0.249 137 V C 1.793 177.990 176.094 0.171 0.000 1.059 137 V CA 4.223 66.576 62.300 0.088 0.000 1.051 137 V CB -0.528 31.362 31.823 0.112 0.000 0.658 137 V HN 0.034 8.247 8.190 0.039 0.000 0.455 138 A N -1.990 120.967 122.820 0.228 0.000 1.872 138 A HA -0.207 4.389 4.320 0.461 0.000 0.214 138 A C 2.582 180.349 177.584 0.304 0.000 1.187 138 A CA 2.913 55.156 52.037 0.343 0.000 0.614 138 A CB -0.557 18.596 19.000 0.256 0.000 0.826 138 A HN -0.278 7.890 8.150 0.208 0.108 0.442 139 Q N -2.268 117.627 119.800 0.159 0.000 2.234 139 Q HA -0.305 4.106 4.340 0.120 0.000 0.206 139 Q C 2.892 178.854 176.000 -0.062 0.000 0.980 139 Q CA 2.648 58.493 55.803 0.069 0.000 0.869 139 Q CB -0.582 28.175 28.738 0.031 0.000 0.912 139 Q HN -0.397 7.955 8.270 0.136 0.000 0.436 140 R N -1.171 119.298 120.500 -0.053 0.000 2.105 140 R HA -0.265 3.957 4.340 -0.196 0.000 0.239 140 R C 1.784 177.950 176.300 -0.224 0.000 1.135 140 R CA 2.128 58.145 56.100 -0.139 0.000 0.967 140 R CB -0.338 29.927 30.300 -0.058 0.000 0.861 140 R HN -0.326 7.823 8.270 0.019 0.132 0.442 141 L N -2.785 118.347 121.223 -0.151 0.000 2.660 141 L HA -0.025 4.280 4.340 -0.058 0.000 0.238 141 L C -0.811 175.949 176.870 -0.185 0.000 1.161 141 L CA -1.018 53.701 54.840 -0.201 0.000 0.937 141 L CB -0.295 41.530 42.059 -0.390 0.000 1.122 141 L HN -0.514 7.570 8.230 -0.060 0.110 0.435 142 H N -4.409 114.569 119.070 -0.154 0.000 2.826 142 H HA -0.405 4.190 4.556 -0.025 -0.054 0.306 142 H C -1.446 173.839 175.328 -0.072 0.000 1.235 142 H CA 1.014 57.008 56.048 -0.090 0.000 1.150 142 H CB -3.776 25.933 29.762 -0.087 0.000 1.409 142 H HN -0.333 7.503 8.280 -0.363 0.227 0.420 143 Y N -0.460 119.894 120.300 0.090 0.000 2.316 143 Y HA 0.061 4.661 4.550 0.084 0.000 0.324 143 Y C -1.293 174.641 175.900 0.057 0.000 1.267 143 Y CA -2.318 55.826 58.100 0.073 0.000 1.311 143 Y CB 0.110 38.606 38.460 0.061 0.000 1.267 143 Y HN -0.830 7.506 8.280 0.094 0.000 0.516 144 P HA 0.162 4.655 4.420 0.121 0.000 0.269 144 P C -2.104 175.254 177.300 0.097 0.000 1.252 144 P CA -1.850 61.334 63.100 0.140 0.000 0.780 144 P CB -0.818 30.948 31.700 0.110 0.000 0.829 145 P HA -0.082 4.372 4.420 0.057 0.000 0.269 145 P C -0.047 177.274 177.300 0.035 0.000 1.263 145 P CA 0.294 63.428 63.100 0.055 0.000 0.813 145 P CB -0.515 31.215 31.700 0.049 0.000 0.868 146 G N 3.980 112.794 108.800 0.023 0.000 3.382 146 G HA2 -0.154 3.813 3.960 0.011 0.000 0.214 146 G HA3 -0.154 3.815 3.960 0.015 0.000 0.214 146 G C -0.663 174.237 174.900 -0.000 0.000 1.025 146 G CA -0.123 44.984 45.100 0.012 0.000 0.869 146 G HN 0.059 8.363 8.290 0.022 0.000 0.458 147 K N 2.043 122.439 120.400 -0.006 0.000 2.185 147 K HA 0.161 4.468 4.320 -0.022 0.000 0.271 147 K C -0.079 176.494 176.600 -0.045 0.000 1.013 147 K CA -1.370 54.901 56.287 -0.026 0.000 0.943 147 K CB 0.581 33.062 32.500 -0.032 0.000 0.998 147 K HN -0.437 7.815 8.250 0.004 0.000 0.468 148 N N 3.196 121.864 118.700 -0.053 0.000 2.814 148 N HA -0.126 4.581 4.740 -0.056 0.000 0.304 148 N C -0.276 175.171 175.510 -0.105 0.000 1.211 148 N CA 0.580 53.589 53.050 -0.068 0.000 1.158 148 N CB -1.892 36.557 38.487 -0.064 0.000 1.458 148 N HN 0.492 8.845 8.380 -0.046 0.000 0.519 149 I N 1.642 122.141 120.570 -0.118 0.000 2.512 149 I HA -0.136 3.908 4.170 -0.209 0.000 0.247 149 I C 1.318 177.338 176.117 -0.163 0.000 1.094 149 I CA 1.971 63.160 61.300 -0.185 0.000 1.427 149 I CB 0.237 38.075 38.000 -0.271 0.000 1.149 149 I HN 0.228 8.345 8.210 -0.087 0.042 0.438 150 G N 0.581 109.324 108.800 -0.096 0.000 2.624 150 G HA2 -0.461 3.486 3.960 -0.021 0.000 0.221 150 G HA3 -0.461 3.485 3.960 -0.023 0.000 0.221 150 G C 0.570 175.323 174.900 -0.245 0.000 1.169 150 G CA 3.097 48.146 45.100 -0.085 0.000 0.771 150 G HN 0.490 8.743 8.290 -0.062 0.000 0.598 151 S N 1.624 117.201 115.700 -0.205 0.000 2.356 151 S HA -0.246 4.052 4.470 -0.286 0.000 0.223 151 S C 2.021 176.455 174.600 -0.276 0.000 1.032 151 S CA 3.337 61.394 58.200 -0.238 0.000 1.005 151 S CB -0.375 62.730 63.200 -0.158 0.000 0.867 151 S HN -0.040 8.183 8.310 -0.145 -0.000 0.449 152 L N 1.921 122.995 121.223 -0.249 0.000 1.990 152 L HA -0.399 3.735 4.340 -0.343 0.000 0.213 152 L C 0.946 177.637 176.870 -0.299 0.000 1.072 152 L CA 3.037 57.696 54.840 -0.302 0.000 0.755 152 L CB -0.266 41.639 42.059 -0.256 0.000 0.889 152 L HN -0.820 7.216 8.230 -0.211 0.067 0.432 153 L N -2.618 118.473 121.223 -0.221 0.000 1.944 153 L HA -0.550 3.822 4.340 0.053 0.000 0.218 153 L C 2.025 178.731 176.870 -0.273 0.000 1.075 153 L CA 3.383 58.146 54.840 -0.128 0.000 0.767 153 L CB -0.936 41.081 42.059 -0.070 0.000 0.890 153 L HN -0.139 7.959 8.230 -0.220 0.000 0.434 154 R N -2.019 118.025 120.500 -0.761 0.000 2.140 154 R HA -0.586 2.971 4.340 -1.306 0.000 0.250 154 R C 2.324 178.478 176.300 -0.244 0.000 1.150 154 R CA 3.760 59.303 56.100 -0.928 0.000 0.966 154 R CB -0.121 29.497 30.300 -1.137 0.000 0.869 154 R HN -0.238 7.519 8.270 -0.856 0.000 0.445 155 S N -0.578 115.004 115.700 -0.198 0.000 2.336 155 S HA -0.279 4.177 4.470 -0.023 0.000 0.214 155 S C 1.724 176.381 174.600 0.096 0.000 1.032 155 S CA 3.927 62.086 58.200 -0.068 0.000 1.001 155 S CB -0.362 62.739 63.200 -0.165 0.000 0.953 155 S HN -0.178 7.865 8.310 -0.292 0.092 0.430 156 H N 2.132 121.233 119.070 0.053 0.000 2.407 156 H HA -0.375 4.229 4.556 0.080 0.000 0.293 156 H C 2.469 177.913 175.328 0.193 0.000 1.122 156 H CA 3.188 59.296 56.048 0.101 0.000 1.232 156 H CB -0.275 29.536 29.762 0.081 0.000 1.361 156 H HN -0.199 7.983 8.280 -0.164 0.000 0.498 157 Y N 0.896 121.340 120.300 0.239 0.000 2.109 157 Y HA -0.444 4.295 4.550 0.315 0.000 0.285 157 Y C 1.063 177.127 175.900 0.273 0.000 1.131 157 Y CA 3.199 61.464 58.100 0.275 0.000 1.121 157 Y CB 0.003 38.646 38.460 0.305 0.000 0.987 157 Y HN 0.159 8.649 8.280 0.383 0.019 0.495 158 E N -3.407 117.128 120.200 0.558 0.000 2.418 158 E HA -0.305 4.341 4.350 0.493 0.000 0.197 158 E C 1.849 178.655 176.600 0.343 0.000 1.026 158 E CA 1.751 58.389 56.400 0.396 0.000 0.862 158 E CB -0.024 29.792 29.700 0.193 0.000 0.799 158 E HN -0.638 8.000 8.360 0.464 0.000 0.518 159 R N -2.015 118.676 120.500 0.318 0.000 2.087 159 R HA -0.011 4.497 4.340 0.280 0.000 0.216 159 R C 1.242 177.751 176.300 0.348 0.000 1.114 159 R CA 2.310 58.585 56.100 0.292 0.000 1.002 159 R CB 0.758 31.197 30.300 0.232 0.000 0.903 159 R HN 0.090 8.361 8.270 0.319 0.190 0.445 160 I N -2.489 118.274 120.570 0.322 0.000 3.565 160 I HA -0.047 4.433 4.170 0.515 0.000 0.287 160 I C 0.952 177.319 176.117 0.416 0.000 1.193 160 I CA 1.812 63.341 61.300 0.380 0.000 1.402 160 I CB 1.641 39.746 38.000 0.175 0.000 1.284 160 I HN 0.071 8.344 8.210 0.295 0.113 0.454 161 I N -0.776 119.912 120.570 0.196 0.000 3.444 161 I HA -0.264 4.002 4.170 0.160 0.000 0.287 161 I C 1.343 177.448 176.117 -0.019 0.000 1.302 161 I CA 2.153 63.430 61.300 -0.038 0.000 1.368 161 I CB -1.350 36.252 38.000 -0.665 0.000 1.048 161 I HN -0.860 7.391 8.210 0.180 0.067 0.487 162 Y N 3.059 123.420 120.300 0.102 0.000 2.114 162 Y HA -0.107 4.527 4.550 0.140 0.000 0.284 162 Y C -1.833 174.110 175.900 0.073 0.000 1.119 162 Y CA 3.648 61.825 58.100 0.128 0.000 1.108 162 Y CB -3.062 35.500 38.460 0.171 0.000 0.995 162 Y HN -0.421 7.992 8.280 0.385 0.099 0.491 163 P HA -0.217 3.642 4.420 -0.935 0.000 0.216 163 P C 1.326 178.286 177.300 -0.568 0.000 1.153 163 P CA 3.023 65.712 63.100 -0.686 0.000 0.844 163 P CB -0.687 30.779 31.700 -0.389 0.000 0.787 164 Y N -0.881 119.099 120.300 -0.533 0.000 2.165 164 Y HA -0.490 3.229 4.550 -1.386 0.000 0.286 164 Y C 1.277 176.908 175.900 -0.449 0.000 1.155 164 Y CA 3.402 61.090 58.100 -0.688 0.000 1.164 164 Y CB -0.260 38.010 38.460 -0.317 0.000 0.978 164 Y HN -0.677 7.587 8.280 -0.027 0.000 0.513 165 E N -1.048 118.883 120.200 -0.448 0.000 2.011 165 E HA -0.257 3.721 4.350 -0.620 0.000 0.191 165 E C 1.787 178.224 176.600 -0.271 0.000 0.980 165 E CA 2.348 58.517 56.400 -0.384 0.000 0.814 165 E CB -0.067 29.589 29.700 -0.074 0.000 0.775 165 E HN -0.780 7.455 8.360 -0.193 0.010 0.454 166 M N -1.616 117.895 119.600 -0.148 0.000 2.116 166 M HA -0.343 4.100 4.480 -0.062 0.000 0.255 166 M C 2.101 178.291 176.300 -0.182 0.000 1.075 166 M CA 2.845 58.083 55.300 -0.103 0.000 1.087 166 M CB -0.565 32.027 32.600 -0.014 0.000 1.340 166 M HN -0.413 7.827 8.290 -0.083 0.000 0.402 167 F N 0.399 120.080 119.950 -0.449 0.000 2.098 167 F HA -0.231 4.091 4.527 -0.342 0.000 0.294 167 F C 1.732 177.271 175.800 -0.436 0.000 1.107 167 F CA 2.856 60.563 58.000 -0.488 0.000 1.234 167 F CB 0.510 39.013 39.000 -0.829 0.000 1.002 167 F HN -0.009 8.006 8.300 -0.281 0.117 0.472 168 Q N -1.619 118.050 119.800 -0.219 0.000 2.404 168 Q HA 0.060 4.313 4.340 -0.146 0.000 0.272 168 Q C -1.282 174.568 176.000 -0.251 0.000 0.939 168 Q CA -0.187 55.467 55.803 -0.248 0.000 0.945 168 Q CB -1.591 26.884 28.738 -0.439 0.000 1.195 168 Q HN -0.461 7.584 8.270 -0.375 0.000 0.415 169 S N 0.025 115.588 115.700 -0.227 0.000 2.552 169 S HA 0.001 4.390 4.470 -0.135 0.000 0.314 169 S C -0.385 174.128 174.600 -0.145 0.000 1.099 169 S CA -0.358 57.747 58.200 -0.159 0.000 1.070 169 S CB 0.598 63.724 63.200 -0.125 0.000 0.998 169 S HN -0.611 7.419 8.310 -0.269 0.118 0.474 170 G N 5.213 113.948 108.800 -0.108 0.000 3.391 170 G HA2 -0.205 3.713 3.960 -0.070 0.000 0.683 170 G HA3 -0.205 3.696 3.960 -0.099 0.000 0.683 170 G C -0.643 174.195 174.900 -0.103 0.000 1.071 170 G CA -0.392 44.651 45.100 -0.094 0.000 0.904 170 G HN 0.126 8.361 8.290 -0.091 0.000 0.452 171 A N 0.000 122.775 122.820 -0.075 0.000 2.254 171 A HA 0.000 4.272 4.320 -0.080 0.000 0.244 171 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 171 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 171 A HN 0.000 8.114 8.150 -0.060 0.000 0.486