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 1tnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWVSPKEL ANLPGLPKTS AGVIYVAKKQ GWQNRTRAGV KGGKAIEYNA DATA SEQUENCE NSLPVEAKAA LLLRQGEIET SLGYFE 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 4.504 4.480 0.040 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.311 55.300 0.018 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.004 0.000 0.000 2 E N -0.406 119.786 120.200 -0.013 0.000 3.706 2 E HA 0.153 4.524 4.350 -0.222 -0.155 0.266 2 E C -1.553 174.922 176.600 -0.207 0.000 1.251 2 E CA 0.123 56.454 56.400 -0.115 0.000 1.870 2 E CB 1.041 30.828 29.700 0.145 0.000 1.842 2 E HN 0.152 8.518 8.360 0.011 0.000 0.862 3 L N -0.422 120.797 121.223 -0.007 0.000 3.639 3 L HA -0.284 4.125 4.340 0.115 0.000 0.648 3 L C -1.492 175.357 176.870 -0.035 0.000 1.130 3 L CA 0.174 55.027 54.840 0.022 0.000 1.057 3 L CB -0.154 41.889 42.059 -0.027 0.000 1.428 3 L HN -0.053 8.241 8.230 0.107 0.000 0.829 4 W N 3.155 124.474 121.300 0.031 0.000 2.141 4 W HA 0.244 5.056 4.660 0.057 -0.117 0.354 4 W C -0.187 176.367 176.519 0.057 0.000 1.297 4 W CA -0.234 57.139 57.345 0.046 0.000 1.380 4 W CB 0.985 30.465 29.460 0.034 0.000 1.168 4 W HN -0.285 8.221 8.180 0.543 0.000 0.639 5 V N -1.732 118.388 119.914 0.343 0.000 3.181 5 V HA 0.244 4.480 4.120 0.195 0.000 0.308 5 V C -0.989 175.290 176.094 0.310 0.000 1.214 5 V CA -1.894 60.557 62.300 0.252 0.000 1.053 5 V CB 4.550 36.480 31.823 0.179 0.000 1.069 5 V HN 0.671 9.009 8.190 0.436 0.113 0.441 6 S N 0.644 116.497 115.700 0.256 0.000 2.578 6 S HA 0.567 5.181 4.470 0.240 0.000 0.301 6 S C -1.144 173.663 174.600 0.346 0.000 1.091 6 S CA -3.371 54.984 58.200 0.259 0.000 1.032 6 S CB 1.094 64.382 63.200 0.146 0.000 1.064 6 S HN 0.064 8.491 8.310 0.194 0.000 0.508 7 P HA -0.263 4.389 4.420 0.386 0.000 0.215 7 P C 0.737 178.150 177.300 0.188 0.000 1.157 7 P CA 2.493 65.823 63.100 0.382 0.000 0.874 7 P CB -0.015 31.920 31.700 0.391 0.000 0.790 8 K N -5.553 114.936 120.400 0.149 0.000 2.211 8 K HA -0.269 4.103 4.320 0.085 0.000 0.204 8 K C 1.262 177.909 176.600 0.079 0.000 1.047 8 K CA 2.662 59.006 56.287 0.095 0.000 0.935 8 K CB -1.087 31.460 32.500 0.077 0.000 0.728 8 K HN 0.304 8.648 8.250 0.158 0.000 0.452 9 E N -2.758 117.497 120.200 0.093 0.000 2.230 9 E HA -0.115 4.264 4.350 0.049 0.000 0.192 9 E C 1.044 177.669 176.600 0.042 0.000 0.987 9 E CA 1.007 57.446 56.400 0.065 0.000 0.841 9 E CB 0.452 30.198 29.700 0.078 0.000 0.783 9 E HN -0.507 7.771 8.360 0.127 0.158 0.481 10 L N -1.530 119.722 121.223 0.048 0.000 2.341 10 L HA -0.046 4.269 4.340 -0.041 0.000 0.214 10 L C 0.999 177.868 176.870 -0.001 0.000 1.115 10 L CA 1.218 56.049 54.840 -0.014 0.000 0.820 10 L CB 0.379 42.394 42.059 -0.072 0.000 0.944 10 L HN -0.545 7.594 8.230 0.092 0.146 0.452 11 A N -3.051 119.787 122.820 0.031 0.000 2.142 11 A HA -0.115 4.352 4.320 0.032 -0.128 0.208 11 A C -0.879 176.716 177.584 0.018 0.000 1.344 11 A CA 1.024 53.080 52.037 0.032 0.000 1.045 11 A CB -1.958 17.070 19.000 0.046 0.000 0.784 11 A HN 0.074 8.128 8.150 0.051 0.127 0.509 12 N N -3.810 114.893 118.700 0.005 0.000 1.952 12 N HA 0.114 4.857 4.740 0.004 0.000 0.228 12 N C -0.276 175.228 175.510 -0.011 0.000 1.398 12 N CA -0.363 52.688 53.050 0.001 0.000 0.817 12 N CB 2.566 41.055 38.487 0.004 0.000 1.101 12 N HN -0.047 8.177 8.380 -0.003 0.154 0.498 13 L N 1.550 122.759 121.223 -0.023 0.000 2.417 13 L HA 0.205 4.525 4.340 -0.033 0.000 0.268 13 L C -1.270 175.583 176.870 -0.028 0.000 1.158 13 L CA -1.813 53.005 54.840 -0.037 0.000 0.819 13 L CB -0.583 41.435 42.059 -0.068 0.000 1.112 13 L HN -0.668 7.547 8.230 -0.026 0.000 0.458 14 P HA -0.082 4.332 4.420 -0.010 0.000 0.211 14 P C 0.966 178.257 177.300 -0.015 0.000 1.179 14 P CA 1.436 64.525 63.100 -0.017 0.000 0.910 14 P CB 0.462 32.152 31.700 -0.017 0.000 0.785 15 G N -1.532 107.252 108.800 -0.026 0.000 2.545 15 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.222 15 G HA3 -0.305 3.633 3.960 -0.036 0.000 0.222 15 G C -0.396 174.501 174.900 -0.005 0.000 1.126 15 G CA 1.528 46.616 45.100 -0.020 0.000 0.754 15 G HN 0.457 8.727 8.290 -0.035 0.000 0.583 16 L N -0.148 121.062 121.223 -0.020 0.000 2.357 16 L HA 0.332 4.700 4.340 0.047 0.000 0.273 16 L C -1.957 174.925 176.870 0.021 0.000 1.080 16 L CA -3.232 51.612 54.840 0.008 0.000 0.803 16 L CB 0.069 42.106 42.059 -0.037 0.000 1.174 16 L HN -0.556 7.631 8.230 -0.041 0.018 0.443 17 P HA -0.009 4.429 4.420 0.029 0.000 0.273 17 P C -0.495 176.821 177.300 0.026 0.000 1.258 17 P CA -0.513 62.609 63.100 0.037 0.000 0.802 17 P CB 0.698 32.429 31.700 0.051 0.000 1.040 18 K N -4.412 116.001 120.400 0.022 0.000 2.387 18 K HA 0.009 4.386 4.320 0.016 -0.047 0.198 18 K C -1.045 175.570 176.600 0.025 0.000 1.022 18 K CA 0.229 56.528 56.287 0.018 0.000 1.128 18 K CB 0.315 32.822 32.500 0.013 0.000 0.853 18 K HN 0.074 8.337 8.250 0.021 0.000 0.523 19 T N -3.611 110.962 114.554 0.033 0.000 2.881 19 T HA 0.212 4.585 4.350 0.038 0.000 0.290 19 T C 0.759 175.494 174.700 0.059 0.000 1.000 19 T CA -1.800 60.324 62.100 0.040 0.000 0.978 19 T CB 2.427 71.313 68.868 0.029 0.000 0.997 19 T HN -0.786 7.396 8.240 0.035 0.080 0.443 20 S N 8.020 123.763 115.700 0.072 0.000 2.420 20 S HA -0.433 4.103 4.470 0.110 0.000 0.237 20 S C 1.622 176.289 174.600 0.111 0.000 1.023 20 S CA 3.200 61.462 58.200 0.104 0.000 0.991 20 S CB -0.921 62.350 63.200 0.118 0.000 0.792 20 S HN 0.597 8.946 8.310 0.064 0.000 0.488 21 A N 1.375 124.246 122.820 0.086 0.000 1.948 21 A HA -0.199 4.182 4.320 0.100 0.000 0.220 21 A C 2.380 180.031 177.584 0.111 0.000 1.177 21 A CA 2.690 54.778 52.037 0.085 0.000 0.636 21 A CB -1.233 17.791 19.000 0.040 0.000 0.815 21 A HN 0.240 8.402 8.150 0.068 0.028 0.449 22 G N -2.633 106.224 108.800 0.095 0.000 2.426 22 G HA2 -0.158 3.885 3.960 0.139 0.000 0.214 22 G HA3 -0.158 3.856 3.960 0.089 0.000 0.214 22 G C 1.260 176.261 174.900 0.169 0.000 1.156 22 G CA 1.524 46.699 45.100 0.125 0.000 0.802 22 G HN -0.070 8.141 8.290 0.074 0.123 0.534 23 V N 3.483 123.481 119.914 0.139 0.000 2.270 23 V HA -0.447 3.785 4.120 0.187 0.000 0.245 23 V C 1.714 177.880 176.094 0.120 0.000 1.043 23 V CA 4.568 66.956 62.300 0.146 0.000 1.014 23 V CB -0.189 31.696 31.823 0.104 0.000 0.645 23 V HN -0.675 7.499 8.190 0.118 0.087 0.447 24 I N -0.769 119.900 120.570 0.165 0.000 2.179 24 I HA -0.445 3.859 4.170 0.224 0.000 0.242 24 I C 2.167 178.337 176.117 0.089 0.000 1.088 24 I CA 4.053 65.457 61.300 0.173 0.000 1.357 24 I CB 0.101 38.219 38.000 0.195 0.000 1.051 24 I HN 0.259 8.468 8.210 0.174 0.105 0.409 25 Y N -0.124 120.184 120.300 0.013 0.000 2.181 25 Y HA -0.413 4.129 4.550 -0.014 0.000 0.288 25 Y C 2.042 177.909 175.900 -0.055 0.000 1.146 25 Y CA 3.764 61.856 58.100 -0.014 0.000 1.164 25 Y CB 0.109 38.569 38.460 -0.001 0.000 0.982 25 Y HN -0.729 7.707 8.280 0.260 0.000 0.515 26 V N -0.425 119.494 119.914 0.009 0.000 2.667 26 V HA -0.457 3.554 4.120 -0.182 0.000 0.252 26 V C 1.938 177.803 176.094 -0.382 0.000 1.065 26 V CA 2.684 64.908 62.300 -0.127 0.000 1.083 26 V CB -0.664 31.193 31.823 0.056 0.000 0.692 26 V HN 0.060 8.159 8.190 0.166 0.191 0.468 27 A N 0.229 122.788 122.820 -0.434 0.000 1.986 27 A HA -0.353 3.076 4.320 -1.485 0.000 0.220 27 A C 1.183 178.449 177.584 -0.529 0.000 1.171 27 A CA 3.217 54.821 52.037 -0.722 0.000 0.640 27 A CB -0.807 18.027 19.000 -0.275 0.000 0.811 27 A HN 0.495 8.269 8.150 -0.228 0.239 0.451 28 K N -4.173 115.997 120.400 -0.384 0.000 2.217 28 K HA -0.229 3.937 4.320 -0.256 0.000 0.202 28 K C 1.422 177.833 176.600 -0.314 0.000 1.051 28 K CA 2.022 58.118 56.287 -0.317 0.000 0.952 28 K CB -0.199 32.105 32.500 -0.326 0.000 0.736 28 K HN -0.662 7.342 8.250 -0.371 0.023 0.453 29 K N -2.450 117.743 120.400 -0.345 0.000 2.519 29 K HA -0.213 3.986 4.320 -0.201 0.000 0.196 29 K C 0.394 176.860 176.600 -0.223 0.000 1.041 29 K CA 1.715 57.857 56.287 -0.241 0.000 0.954 29 K CB -0.038 32.352 32.500 -0.183 0.000 0.774 29 K HN -0.196 7.661 8.250 -0.397 0.156 0.480 30 Q N -4.544 115.054 119.800 -0.336 0.000 2.166 30 Q HA 0.090 4.330 4.340 -0.167 0.000 0.161 30 Q C -0.341 175.459 176.000 -0.334 0.000 0.624 30 Q CA 0.169 55.791 55.803 -0.303 0.000 0.876 30 Q CB 3.199 31.730 28.738 -0.346 0.000 1.140 30 Q HN -0.586 7.219 8.270 -0.430 0.208 0.347 31 G N 0.576 109.039 108.800 -0.561 0.000 2.683 31 G HA2 -0.271 3.559 3.960 -0.297 0.000 0.234 31 G HA3 -0.271 3.584 3.960 -0.175 0.000 0.234 31 G C -0.928 173.892 174.900 -0.135 0.000 1.135 31 G CA -0.269 44.646 45.100 -0.307 0.000 0.975 31 G HN -0.054 7.620 8.290 -0.942 0.051 0.511 32 W N -1.776 119.591 121.300 0.111 0.000 2.209 32 W HA -0.208 4.488 4.660 0.061 0.000 0.344 32 W C 0.202 176.815 176.519 0.158 0.000 1.285 32 W CA -2.100 55.314 57.345 0.115 0.000 1.267 32 W CB 0.139 29.675 29.460 0.127 0.000 1.167 32 W HN -0.544 7.092 8.180 -0.907 0.000 0.574 33 Q N 2.080 122.073 119.800 0.322 0.000 2.457 33 Q HA -0.298 4.175 4.340 0.222 0.000 0.285 33 Q C -0.865 175.370 176.000 0.391 0.000 1.275 33 Q CA 1.176 57.137 55.803 0.263 0.000 0.992 33 Q CB -0.751 28.085 28.738 0.162 0.000 1.334 33 Q HN 0.355 8.796 8.270 0.285 0.000 0.460 34 N N 3.277 122.176 118.700 0.332 0.000 2.437 34 N HA 0.130 5.177 4.740 0.367 -0.088 0.259 34 N C -1.265 174.340 175.510 0.159 0.000 0.983 34 N CA -1.076 52.121 53.050 0.245 0.000 0.937 34 N CB 1.605 40.088 38.487 -0.007 0.000 1.122 34 N HN -0.208 8.318 8.380 0.243 0.000 0.499 35 R N 3.758 124.330 120.500 0.121 0.000 2.459 35 R HA 0.154 4.432 4.340 -0.104 0.000 0.281 35 R C -0.653 175.525 176.300 -0.203 0.000 1.050 35 R CA -0.243 55.736 56.100 -0.201 0.000 1.055 35 R CB 1.681 31.509 30.300 -0.787 0.000 1.045 35 R HN 0.391 8.855 8.270 0.323 0.000 0.495 36 T N -0.489 113.964 114.554 -0.168 0.000 2.928 36 T HA 0.141 4.544 4.350 -0.133 -0.133 0.284 36 T C 0.123 174.732 174.700 -0.151 0.000 1.008 36 T CA -0.964 61.054 62.100 -0.136 0.000 1.057 36 T CB 1.218 70.031 68.868 -0.091 0.000 1.018 36 T HN 0.059 8.208 8.240 -0.151 0.000 0.493 37 R N 2.583 123.010 120.500 -0.121 0.000 2.569 37 R HA 0.006 4.276 4.340 -0.116 0.000 0.293 37 R C -0.759 175.497 176.300 -0.074 0.000 1.186 37 R CA -0.393 55.641 56.100 -0.111 0.000 0.956 37 R CB 2.129 32.354 30.300 -0.126 0.000 1.196 37 R HN 0.175 8.461 8.270 -0.103 -0.078 0.444 38 A N 7.195 129.977 122.820 -0.062 0.000 3.004 38 A HA 0.136 4.578 4.320 -0.040 -0.145 0.252 38 A C -0.692 176.870 177.584 -0.038 0.000 1.802 38 A CA 0.198 52.209 52.037 -0.044 0.000 1.424 38 A CB -1.494 17.483 19.000 -0.039 0.000 1.005 38 A HN 0.722 8.831 8.150 -0.068 0.000 0.631 39 G N -0.817 107.960 108.800 -0.038 0.000 3.079 39 G HA2 0.032 3.978 3.960 -0.024 0.000 0.157 39 G HA3 0.032 3.973 3.960 -0.033 0.000 0.157 39 G C 0.217 175.103 174.900 -0.024 0.000 1.447 39 G CA 1.242 46.324 45.100 -0.030 0.000 0.753 39 G HN 0.241 8.428 8.290 -0.043 0.077 0.989 40 V N -2.103 117.794 119.914 -0.028 0.000 3.510 40 V HA -0.062 4.051 4.120 -0.012 0.000 0.270 40 V C 0.067 176.157 176.094 -0.008 0.000 1.201 40 V CA 1.293 63.583 62.300 -0.017 0.000 1.166 40 V CB 0.132 31.942 31.823 -0.021 0.000 0.825 40 V HN -0.623 7.543 8.190 -0.040 0.000 0.484 41 K N -0.831 119.562 120.400 -0.010 0.000 3.069 41 K HA 0.023 4.344 4.320 0.002 0.000 0.280 41 K C -0.332 176.265 176.600 -0.005 0.000 2.717 41 K CA 0.035 56.321 56.287 -0.003 0.000 1.549 41 K CB 0.488 32.989 32.500 0.002 0.000 2.952 41 K HN -0.180 7.982 8.250 -0.017 0.078 0.391 42 G N -0.719 108.075 108.800 -0.009 0.000 3.212 42 G HA2 0.292 4.247 3.960 -0.007 0.000 0.188 42 G HA3 0.292 4.247 3.960 -0.007 0.000 0.188 42 G C -0.228 174.662 174.900 -0.016 0.000 1.254 42 G CA -0.371 44.723 45.100 -0.009 0.000 0.957 42 G HN -0.091 8.192 8.290 -0.012 0.000 0.596 43 G N -3.223 105.568 108.800 -0.016 0.000 2.920 43 G HA2 -0.022 3.925 3.960 -0.022 0.000 0.208 43 G HA3 -0.022 3.928 3.960 -0.017 0.000 0.208 43 G C -0.932 173.952 174.900 -0.026 0.000 1.159 43 G CA 0.170 45.258 45.100 -0.020 0.000 0.784 43 G HN 0.054 8.336 8.290 -0.012 0.000 0.535 44 K N -1.529 118.855 120.400 -0.028 0.000 2.618 44 K HA -0.021 4.272 4.320 -0.046 0.000 0.322 44 K C -1.665 174.913 176.600 -0.037 0.000 1.267 44 K CA -0.565 55.701 56.287 -0.036 0.000 1.083 44 K CB 0.942 33.424 32.500 -0.030 0.000 1.386 44 K HN -0.965 7.175 8.250 -0.023 0.096 0.509 45 A N 4.869 127.659 122.820 -0.049 0.000 2.829 45 A HA 0.273 4.575 4.320 -0.029 0.000 0.248 45 A C -1.219 176.317 177.584 -0.080 0.000 1.654 45 A CA -1.072 50.935 52.037 -0.049 0.000 0.860 45 A CB 1.777 20.749 19.000 -0.047 0.000 1.696 45 A HN -0.106 8.009 8.150 -0.058 0.000 0.576 46 I N -1.971 118.531 120.570 -0.112 0.000 2.603 46 I HA 0.048 4.101 4.170 -0.196 0.000 0.276 46 I C -1.490 174.380 176.117 -0.412 0.000 1.133 46 I CA -0.205 60.961 61.300 -0.224 0.000 1.070 46 I CB 0.994 38.885 38.000 -0.183 0.000 1.215 46 I HN -0.054 8.105 8.210 -0.085 0.000 0.487 47 E N 4.667 124.679 120.200 -0.314 0.000 2.385 47 E HA 0.281 4.626 4.350 -0.153 -0.088 0.254 47 E C -1.152 175.237 176.600 -0.352 0.000 1.228 47 E CA -1.005 55.269 56.400 -0.209 0.000 0.956 47 E CB 2.473 32.161 29.700 -0.019 0.000 1.116 47 E HN 0.453 8.677 8.360 -0.227 0.000 0.507 48 Y N -3.472 117.062 120.300 0.389 0.000 2.386 48 Y HA 0.112 4.894 4.550 0.385 0.000 0.334 48 Y C -1.164 174.863 175.900 0.213 0.000 1.002 48 Y CA -1.064 57.239 58.100 0.338 0.000 1.068 48 Y CB 3.091 41.691 38.460 0.233 0.000 1.203 48 Y HN 0.692 9.100 8.280 0.368 0.093 0.443 49 N N 3.701 122.461 118.700 0.100 0.000 2.420 49 N HA -0.093 3.974 4.740 -1.122 0.000 0.262 49 N C 0.402 175.715 175.510 -0.329 0.000 1.144 49 N CA 0.125 52.795 53.050 -0.633 0.000 0.952 49 N CB 0.969 38.905 38.487 -0.918 0.000 1.081 49 N HN 0.178 8.712 8.380 0.257 0.000 0.480 50 A N 7.495 130.125 122.820 -0.316 0.000 1.948 50 A HA -0.346 3.862 4.320 -0.187 0.000 0.220 50 A C 1.621 179.067 177.584 -0.230 0.000 1.177 50 A CA 2.999 54.905 52.037 -0.217 0.000 0.636 50 A CB -0.284 18.616 19.000 -0.165 0.000 0.815 50 A HN 0.213 8.132 8.150 -0.385 0.000 0.449 51 N N -4.739 113.804 118.700 -0.261 0.000 2.453 51 N HA -0.217 4.428 4.740 -0.157 0.000 0.183 51 N C 1.198 176.612 175.510 -0.161 0.000 1.041 51 N CA 2.064 54.999 53.050 -0.192 0.000 0.900 51 N CB -0.082 38.292 38.487 -0.189 0.000 0.961 51 N HN 0.012 8.165 8.380 -0.352 0.016 0.443 52 S N -1.301 114.295 115.700 -0.173 0.000 2.478 52 S HA -0.076 4.372 4.470 -0.037 0.000 0.222 52 S C -0.228 174.252 174.600 -0.199 0.000 1.008 52 S CA 0.884 59.036 58.200 -0.079 0.000 0.928 52 S CB 0.900 64.129 63.200 0.047 0.000 0.781 52 S HN -0.069 7.918 8.310 -0.224 0.188 0.518 53 L N 2.365 123.369 121.223 -0.365 0.000 2.461 53 L HA 0.008 3.663 4.340 -1.142 0.000 0.272 53 L C -1.547 175.104 176.870 -0.366 0.000 1.197 53 L CA -1.076 53.387 54.840 -0.628 0.000 0.836 53 L CB -0.800 40.927 42.059 -0.554 0.000 1.105 53 L HN -0.938 6.967 8.230 -0.295 0.147 0.477 54 P HA -0.050 4.310 4.420 -0.100 0.000 0.302 54 P C -0.086 177.128 177.300 -0.142 0.000 1.301 54 P CA -0.287 62.719 63.100 -0.158 0.000 0.770 54 P CB 0.446 32.084 31.700 -0.103 0.000 1.458 55 V N -1.169 118.689 119.914 -0.094 0.000 2.685 55 V HA -0.180 3.888 4.120 -0.088 0.000 0.244 55 V C 1.899 177.944 176.094 -0.081 0.000 1.054 55 V CA 2.857 65.109 62.300 -0.080 0.000 1.076 55 V CB -0.072 31.720 31.823 -0.053 0.000 0.725 55 V HN 0.049 8.196 8.190 -0.072 0.000 0.467 56 E N 0.723 120.878 120.200 -0.076 0.000 2.118 56 E HA -0.284 4.034 4.350 -0.054 0.000 0.195 56 E C 2.264 178.810 176.600 -0.090 0.000 0.992 56 E CA 3.234 59.594 56.400 -0.068 0.000 0.804 56 E CB -0.566 29.102 29.700 -0.053 0.000 0.741 56 E HN 0.469 8.787 8.360 -0.070 0.000 0.458 57 A N -2.005 120.734 122.820 -0.135 0.000 1.935 57 A HA -0.012 4.229 4.320 -0.131 0.000 0.214 57 A C 1.675 179.171 177.584 -0.147 0.000 1.178 57 A CA 2.391 54.329 52.037 -0.164 0.000 0.640 57 A CB -0.582 18.254 19.000 -0.274 0.000 0.825 57 A HN 0.083 8.133 8.150 -0.152 0.009 0.447 58 K N -0.250 120.062 120.400 -0.147 0.000 2.063 58 K HA -0.374 3.867 4.320 -0.131 0.000 0.208 58 K C 1.846 178.395 176.600 -0.085 0.000 1.048 58 K CA 3.055 59.269 56.287 -0.120 0.000 0.928 58 K CB -0.430 32.003 32.500 -0.112 0.000 0.713 58 K HN -0.627 7.455 8.250 -0.158 0.073 0.442 59 A N -2.349 120.427 122.820 -0.073 0.000 1.841 59 A HA -0.153 4.139 4.320 -0.048 0.000 0.214 59 A C 2.042 179.597 177.584 -0.049 0.000 1.195 59 A CA 2.929 54.935 52.037 -0.053 0.000 0.611 59 A CB -0.738 18.235 19.000 -0.045 0.000 0.835 59 A HN -0.225 7.874 8.150 -0.079 0.004 0.443 60 A N -2.362 120.426 122.820 -0.053 0.000 2.070 60 A HA -0.218 4.081 4.320 -0.035 0.000 0.220 60 A C 1.676 179.233 177.584 -0.046 0.000 1.159 60 A CA 2.426 54.436 52.037 -0.045 0.000 0.656 60 A CB -0.632 18.340 19.000 -0.046 0.000 0.800 60 A HN -0.701 7.413 8.150 -0.060 0.000 0.453 61 L N 0.160 121.347 121.223 -0.061 0.000 1.925 61 L HA -0.287 4.023 4.340 -0.050 0.000 0.215 61 L C 1.605 178.453 176.870 -0.037 0.000 1.082 61 L CA 3.171 57.978 54.840 -0.056 0.000 0.764 61 L CB -0.130 41.882 42.059 -0.079 0.000 0.887 61 L HN 0.075 8.035 8.230 -0.074 0.226 0.432 62 L N -5.167 116.033 121.223 -0.039 0.000 2.450 62 L HA -0.287 4.041 4.340 -0.020 0.000 0.225 62 L C 2.630 179.488 176.870 -0.020 0.000 1.145 62 L CA 2.700 57.524 54.840 -0.026 0.000 0.801 62 L CB -1.376 40.666 42.059 -0.028 0.000 0.924 62 L HN -0.594 7.606 8.230 -0.050 0.000 0.447 63 L N 1.146 122.355 121.223 -0.023 0.000 1.973 63 L HA -0.233 4.097 4.340 -0.016 0.000 0.208 63 L C 1.483 178.346 176.870 -0.013 0.000 1.073 63 L CA 2.719 57.548 54.840 -0.018 0.000 0.746 63 L CB -0.838 41.208 42.059 -0.021 0.000 0.891 63 L HN -0.493 7.531 8.230 -0.030 0.189 0.433 64 R N -3.545 116.947 120.500 -0.013 0.000 2.386 64 R HA -0.131 4.205 4.340 -0.006 0.000 0.216 64 R C 0.656 176.955 176.300 -0.003 0.000 1.119 64 R CA 0.691 56.787 56.100 -0.007 0.000 1.158 64 R CB -1.313 28.983 30.300 -0.006 0.000 1.057 64 R HN -0.566 7.694 8.270 -0.017 0.000 0.489 65 Q N -1.699 118.098 119.800 -0.004 0.000 2.247 65 Q HA 0.129 4.471 4.340 0.004 0.000 0.204 65 Q C 0.193 176.193 176.000 -0.001 0.000 0.872 65 Q CA -0.782 55.021 55.803 0.000 0.000 0.951 65 Q CB 0.624 29.362 28.738 -0.001 0.000 1.099 65 Q HN -0.716 7.311 8.270 -0.008 0.238 0.501 66 G N 0.337 109.135 108.800 -0.003 0.000 2.321 66 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.237 66 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.237 66 G C -0.845 174.053 174.900 -0.002 0.000 1.282 66 G CA 0.084 45.182 45.100 -0.003 0.000 0.886 66 G HN -0.780 7.434 8.290 -0.004 0.074 0.528 67 E N 1.424 121.622 120.200 -0.003 0.000 7.415 67 E HA -0.376 3.971 4.350 -0.006 0.000 0.435 67 E C -1.789 174.809 176.600 -0.002 0.000 0.434 67 E CA 0.352 56.750 56.400 -0.004 0.000 0.755 67 E CB 0.304 30.002 29.700 -0.003 0.000 0.947 67 E HN -0.007 8.350 8.360 -0.004 0.000 0.284 68 I N 1.342 121.909 120.570 -0.005 0.000 3.247 68 I HA 0.118 4.289 4.170 0.001 0.000 0.268 68 I C -1.455 174.657 176.117 -0.008 0.000 1.020 68 I CA 0.594 61.893 61.300 -0.002 0.000 1.580 68 I CB 1.033 39.035 38.000 0.003 0.000 1.974 68 I HN 0.059 8.264 8.210 -0.008 0.000 0.351 69 E N -0.593 119.598 120.200 -0.015 0.000 2.423 69 E HA 0.216 4.549 4.350 -0.028 0.000 0.280 69 E C -1.342 175.231 176.600 -0.045 0.000 1.030 69 E CA -0.147 56.235 56.400 -0.029 0.000 0.812 69 E CB 2.666 32.349 29.700 -0.028 0.000 1.313 69 E HN -0.132 8.220 8.360 -0.014 0.000 0.456 70 T N -2.184 112.330 114.554 -0.067 0.000 2.896 70 T HA 0.043 4.354 4.350 -0.066 0.000 0.238 70 T C -0.664 173.942 174.700 -0.157 0.000 1.045 70 T CA 0.845 62.891 62.100 -0.090 0.000 1.248 70 T CB 0.520 69.334 68.868 -0.090 0.000 0.955 70 T HN 0.039 8.239 8.240 -0.067 0.000 0.416 71 S N -0.425 115.127 115.700 -0.246 0.000 2.537 71 S HA 0.069 4.311 4.470 -0.381 0.000 0.271 71 S C -2.332 171.987 174.600 -0.468 0.000 1.148 71 S CA -0.191 57.714 58.200 -0.492 0.000 0.868 71 S CB 1.188 63.855 63.200 -0.889 0.000 1.115 71 S HN -0.571 7.617 8.310 -0.203 0.000 0.461 72 L N -0.420 120.560 121.223 -0.404 0.000 2.789 72 L HA 0.338 4.594 4.340 -0.139 0.000 0.258 72 L C -0.464 176.444 176.870 0.063 0.000 0.966 72 L CA 0.812 55.569 54.840 -0.138 0.000 0.916 72 L CB 1.444 43.463 42.059 -0.068 0.000 1.475 72 L HN -0.328 7.670 8.230 -0.387 0.000 0.418 73 G N -0.985 107.911 108.800 0.160 0.000 2.280 73 G HA2 -0.367 3.723 3.960 0.216 0.000 0.282 73 G HA3 -0.367 3.681 3.960 0.145 0.000 0.282 73 G C 0.345 175.440 174.900 0.324 0.000 1.000 73 G CA 1.928 47.155 45.100 0.211 0.000 0.751 73 G HN 0.231 8.600 8.290 0.131 0.000 0.515 74 Y N -3.552 116.807 120.300 0.098 0.000 2.461 74 Y HA -0.049 4.569 4.550 0.113 0.000 0.277 74 Y C -0.201 175.812 175.900 0.188 0.000 1.182 74 Y CA -4.810 53.357 58.100 0.112 0.000 1.276 74 Y CB -0.479 38.021 38.460 0.067 0.000 1.087 74 Y HN -0.703 7.886 8.280 0.659 0.087 0.519 75 F N -1.220 118.766 119.950 0.061 0.000 3.081 75 F HA -0.455 4.050 4.527 -0.038 0.000 0.270 75 F C -0.699 174.822 175.800 -0.465 0.000 0.934 75 F CA 2.693 60.612 58.000 -0.134 0.000 0.907 75 F CB -1.371 37.585 39.000 -0.074 0.000 0.920 75 F HN -0.092 8.395 8.300 0.471 0.095 0.667 76 E N 0.000 119.367 120.200 -1.388 0.000 2.725 76 E HA 0.000 2.923 4.350 -2.378 0.000 0.291 76 E CA 0.000 55.547 56.400 -1.421 0.000 0.976 76 E CB 0.000 29.254 29.700 -0.743 0.000 0.812 76 E HN 0.000 7.066 8.360 -2.067 0.053 0.440