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 1s79_1_A DATA FIRST_RESID 100 DATA SEQUENCE GRWILKNDVK NRSVYIKGFP TDATLDDIKE WLEDKGQVLN IQMRRTLHKA DATA SEQUENCE FKGSIFVVFD SIESAKKFVE TPGQKYKETD LLILFKDDYF AKKNEERKQN DATA SEQUENCE KVE 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 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.998 3.960 0.064 0.000 0.244 100 G C 0.000 174.959 174.900 0.098 0.000 0.946 100 G CA 0.000 45.139 45.100 0.065 0.000 0.502 101 R N -0.614 119.951 120.500 0.108 0.000 2.343 101 R HA 0.197 4.629 4.340 0.153 0.000 0.320 101 R C -0.136 176.360 176.300 0.327 0.000 0.956 101 R CA -1.073 55.116 56.100 0.148 0.000 0.836 101 R CB 0.474 30.798 30.300 0.040 0.000 1.151 101 R HN -0.355 7.968 8.270 0.089 0.000 0.450 102 W N 1.649 122.951 121.300 0.003 0.000 3.177 102 W HA -0.300 4.362 4.660 0.004 0.000 0.443 102 W C -1.072 175.447 176.519 0.000 0.000 1.835 102 W CA -0.767 56.580 57.345 0.002 0.000 0.479 102 W CB 0.100 29.561 29.460 0.002 0.000 2.862 102 W HN 0.398 9.004 8.180 0.711 0.000 0.456 103 I N 2.846 123.454 120.570 0.064 0.000 2.436 103 I HA -0.097 4.101 4.170 0.046 0.000 0.289 103 I C -0.577 175.514 176.117 -0.043 0.000 1.083 103 I CA -0.024 61.281 61.300 0.009 0.000 1.372 103 I CB -0.887 37.098 38.000 -0.024 0.000 1.408 103 I HN -0.034 8.176 8.210 0.000 0.000 0.516 104 L N 7.997 129.218 121.223 -0.005 0.000 2.293 104 L HA 0.384 4.691 4.340 -0.055 0.000 0.264 104 L C -0.251 176.612 176.870 -0.012 0.000 1.029 104 L CA -1.335 53.493 54.840 -0.019 0.000 0.897 104 L CB 1.606 43.675 42.059 0.016 0.000 1.497 104 L HN -0.064 8.181 8.230 0.025 0.000 0.495 105 K N -2.244 118.150 120.400 -0.011 0.000 2.235 105 K HA -0.370 3.946 4.320 -0.007 0.000 0.171 105 K C -1.259 175.336 176.600 -0.010 0.000 1.512 105 K CA 1.176 57.459 56.287 -0.006 0.000 0.674 105 K CB -0.536 31.965 32.500 0.002 0.000 0.602 105 K HN 0.113 8.356 8.250 -0.012 0.000 0.948 106 N N 2.128 120.826 118.700 -0.003 0.000 2.497 106 N HA -0.029 4.708 4.740 -0.004 0.000 0.271 106 N C -0.803 174.706 175.510 -0.003 0.000 1.142 106 N CA -0.153 52.896 53.050 -0.001 0.000 0.965 106 N CB 0.192 38.683 38.487 0.006 0.000 1.077 106 N HN -0.039 8.341 8.380 0.000 0.000 0.462 107 D N 1.277 121.674 120.400 -0.005 0.000 2.426 107 D HA -0.119 4.512 4.640 -0.015 0.000 0.261 107 D C 0.899 177.194 176.300 -0.008 0.000 1.245 107 D CA 0.777 54.771 54.000 -0.010 0.000 0.917 107 D CB -0.004 40.791 40.800 -0.008 0.000 1.123 107 D HN 0.124 8.490 8.370 -0.005 0.000 0.508 108 V N 1.430 121.334 119.914 -0.016 0.000 2.809 108 V HA -0.320 3.797 4.120 -0.006 0.000 0.256 108 V C 1.388 177.449 176.094 -0.054 0.000 1.080 108 V CA 2.401 64.689 62.300 -0.021 0.000 1.102 108 V CB 0.133 31.945 31.823 -0.019 0.000 0.705 108 V HN -0.029 8.152 8.190 -0.015 0.000 0.475 109 K N 0.986 121.341 120.400 -0.075 0.000 2.002 109 K HA -0.189 4.014 4.320 -0.195 0.000 0.209 109 K C 1.587 178.094 176.600 -0.155 0.000 1.048 109 K CA 3.245 59.445 56.287 -0.144 0.000 0.930 109 K CB -0.503 31.924 32.500 -0.121 0.000 0.714 109 K HN 0.345 8.531 8.250 -0.055 0.032 0.438 110 N N -4.212 114.457 118.700 -0.051 0.000 2.571 110 N HA -0.160 4.635 4.740 0.092 0.000 0.189 110 N C 0.034 175.595 175.510 0.085 0.000 1.154 110 N CA 1.685 54.765 53.050 0.050 0.000 0.907 110 N CB -0.715 37.817 38.487 0.075 0.000 0.977 110 N HN 0.280 8.641 8.380 -0.032 0.000 0.449 111 R N -2.783 117.729 120.500 0.021 0.000 2.543 111 R HA 0.146 4.563 4.340 0.129 0.000 0.323 111 R C -1.934 174.397 176.300 0.052 0.000 1.002 111 R CA -0.954 55.189 56.100 0.072 0.000 1.106 111 R CB 0.759 31.093 30.300 0.056 0.000 1.280 111 R HN -0.540 7.487 8.270 -0.027 0.227 0.549 112 S N 0.019 115.682 115.700 -0.063 0.000 2.472 112 S HA 0.185 4.654 4.470 -0.002 0.000 0.303 112 S C -1.924 172.562 174.600 -0.189 0.000 1.099 112 S CA 0.194 58.336 58.200 -0.098 0.000 1.077 112 S CB 2.267 65.375 63.200 -0.155 0.000 1.031 112 S HN -0.619 7.447 8.310 -0.148 0.155 0.487 113 V N 2.544 122.404 119.914 -0.090 0.000 2.925 113 V HA 0.190 4.264 4.120 -0.075 0.000 0.311 113 V C -2.587 173.362 176.094 -0.242 0.000 1.104 113 V CA -0.955 61.326 62.300 -0.031 0.000 0.954 113 V CB 4.536 36.536 31.823 0.296 0.000 1.022 113 V HN 0.293 8.464 8.190 -0.032 0.000 0.427 114 Y N 6.659 126.721 120.300 -0.395 0.000 2.425 114 Y HA 0.494 4.639 4.550 -0.675 0.000 0.344 114 Y C -2.744 173.146 175.900 -0.018 0.000 0.969 114 Y CA -2.372 55.404 58.100 -0.540 0.000 1.052 114 Y CB 3.793 41.708 38.460 -0.907 0.000 1.215 114 Y HN 0.709 8.988 8.280 -0.002 0.000 0.451 115 I N 5.641 125.841 120.570 -0.617 0.000 2.509 115 I HA 0.633 4.688 4.170 -0.416 -0.134 0.293 115 I C -2.243 173.541 176.117 -0.555 0.000 1.020 115 I CA -1.302 59.734 61.300 -0.440 0.000 1.088 115 I CB 3.737 41.812 38.000 0.125 0.000 1.267 115 I HN 0.264 8.322 8.210 -0.254 0.000 0.430 116 K N 5.048 125.191 120.400 -0.428 0.000 2.378 116 K HA 0.295 4.655 4.320 0.066 0.000 0.252 116 K C -0.820 175.758 176.600 -0.038 0.000 0.931 116 K CA -1.618 54.609 56.287 -0.100 0.000 0.794 116 K CB 3.273 35.774 32.500 0.003 0.000 1.181 116 K HN 0.569 8.592 8.250 -0.378 0.000 0.425 117 G N 4.959 113.792 108.800 0.054 0.000 2.227 117 G HA2 -0.255 3.725 3.960 0.033 0.000 0.168 117 G HA3 -0.255 3.831 3.960 -0.105 -0.189 0.168 117 G C -1.123 173.744 174.900 -0.054 0.000 1.006 117 G CA -0.310 44.776 45.100 -0.024 0.000 0.684 117 G HN 0.054 8.443 8.290 0.164 0.000 0.489 118 F N 2.681 122.592 119.950 -0.064 0.000 2.640 118 F HA -0.130 4.333 4.527 -0.107 0.000 0.329 118 F C -1.502 174.299 175.800 0.001 0.000 1.224 118 F CA 0.231 58.196 58.000 -0.058 0.000 1.373 118 F CB -0.380 38.596 39.000 -0.040 0.000 1.129 118 F HN -0.683 7.793 8.300 0.294 0.000 0.610 119 P HA 0.026 4.505 4.420 0.098 0.000 0.271 119 P C 0.547 177.937 177.300 0.150 0.000 1.244 119 P CA -0.260 62.932 63.100 0.154 0.000 0.793 119 P CB 0.678 32.474 31.700 0.159 0.000 0.984 120 T N -3.497 111.121 114.554 0.107 0.000 3.155 120 T HA -0.275 4.142 4.350 0.112 0.000 0.264 120 T C -0.265 174.485 174.700 0.085 0.000 1.160 120 T CA 1.498 63.655 62.100 0.096 0.000 1.075 120 T CB -0.009 68.902 68.868 0.072 0.000 0.921 120 T HN 0.505 8.798 8.240 0.088 0.000 0.533 121 D N -0.760 119.694 120.400 0.090 0.000 2.837 121 D HA 0.188 4.861 4.640 0.054 0.000 0.340 121 D C -1.378 174.968 176.300 0.077 0.000 1.451 121 D CA -0.571 53.470 54.000 0.069 0.000 0.798 121 D CB 0.923 41.758 40.800 0.059 0.000 1.169 121 D HN -0.455 7.891 8.370 0.109 0.090 0.449 122 A N 0.809 123.685 122.820 0.095 0.000 3.152 122 A HA -0.099 4.313 4.320 0.153 0.000 0.280 122 A C 0.041 177.605 177.584 -0.035 0.000 2.009 122 A CA 0.643 52.719 52.037 0.065 0.000 1.494 122 A CB -1.820 17.187 19.000 0.011 0.000 0.941 122 A HN -0.620 7.597 8.150 0.113 0.000 0.601 123 T N -0.594 113.964 114.554 0.007 0.000 2.698 123 T HA -0.073 4.264 4.350 -0.022 0.000 0.295 123 T C 1.098 175.780 174.700 -0.030 0.000 1.007 123 T CA -1.642 60.452 62.100 -0.011 0.000 0.980 123 T CB 1.747 70.623 68.868 0.014 0.000 1.036 123 T HN 0.158 8.388 8.240 0.044 0.036 0.526 124 L N 1.151 122.357 121.223 -0.028 0.000 2.079 124 L HA -0.333 3.974 4.340 -0.055 0.000 0.210 124 L C 1.675 178.543 176.870 -0.004 0.000 1.081 124 L CA 3.598 58.420 54.840 -0.031 0.000 0.752 124 L CB -1.048 40.998 42.059 -0.022 0.000 0.896 124 L HN 0.438 8.656 8.230 -0.021 0.000 0.433 125 D N -2.958 117.450 120.400 0.013 0.000 2.117 125 D HA -0.233 4.423 4.640 0.027 0.000 0.198 125 D C 2.394 178.734 176.300 0.065 0.000 0.982 125 D CA 3.430 57.450 54.000 0.033 0.000 0.828 125 D CB -0.271 40.549 40.800 0.032 0.000 0.967 125 D HN 0.198 8.566 8.370 0.010 0.009 0.464 126 D N -0.089 120.357 120.400 0.077 0.000 2.097 126 D HA -0.192 4.539 4.640 0.153 0.000 0.197 126 D C 2.385 178.808 176.300 0.205 0.000 0.984 126 D CA 3.233 57.318 54.000 0.142 0.000 0.826 126 D CB 0.467 41.351 40.800 0.140 0.000 0.973 126 D HN -0.833 7.500 8.370 0.055 0.070 0.460 127 I N -0.491 120.143 120.570 0.106 0.000 2.226 127 I HA -0.510 3.884 4.170 0.374 0.000 0.245 127 I C 1.641 177.868 176.117 0.184 0.000 1.100 127 I CA 3.591 64.941 61.300 0.084 0.000 1.374 127 I CB -0.059 37.762 38.000 -0.298 0.000 1.057 127 I HN 0.455 8.566 8.210 0.023 0.112 0.413 128 K N -0.619 119.835 120.400 0.089 0.000 2.283 128 K HA -0.410 3.941 4.320 0.053 0.000 0.202 128 K C 2.000 178.658 176.600 0.097 0.000 1.048 128 K CA 3.362 59.690 56.287 0.068 0.000 0.948 128 K CB -0.399 32.112 32.500 0.020 0.000 0.742 128 K HN 0.039 8.212 8.250 0.048 0.107 0.458 129 E N 0.742 121.024 120.200 0.136 0.000 2.072 129 E HA -0.211 4.178 4.350 0.066 0.000 0.191 129 E C 1.809 178.490 176.600 0.135 0.000 0.985 129 E CA 3.288 59.759 56.400 0.119 0.000 0.801 129 E CB -0.499 29.287 29.700 0.143 0.000 0.750 129 E HN -0.461 7.843 8.360 0.150 0.145 0.452 130 W N -0.328 120.987 121.300 0.025 0.000 2.418 130 W HA -0.231 4.330 4.660 -0.164 0.000 0.292 130 W C 1.819 178.323 176.519 -0.024 0.000 1.213 130 W CA 3.901 61.204 57.345 -0.069 0.000 1.283 130 W CB 0.318 29.736 29.460 -0.071 0.000 1.119 130 W HN -0.738 7.698 8.180 0.427 0.000 0.542 131 L N -2.200 119.169 121.223 0.242 0.000 2.056 131 L HA -0.348 4.153 4.340 0.058 -0.126 0.207 131 L C 2.854 179.659 176.870 -0.109 0.000 1.078 131 L CA 2.719 57.591 54.840 0.053 0.000 0.749 131 L CB -0.051 42.044 42.059 0.060 0.000 0.901 131 L HN -0.662 7.779 8.230 0.350 0.000 0.433 132 E N -0.323 119.835 120.200 -0.071 0.000 2.209 132 E HA -0.332 3.963 4.350 -0.093 0.000 0.196 132 E C 1.221 177.752 176.600 -0.115 0.000 0.993 132 E CA 2.525 58.874 56.400 -0.085 0.000 0.819 132 E CB -0.186 29.487 29.700 -0.045 0.000 0.745 132 E HN -0.205 8.147 8.360 -0.012 0.000 0.477 133 D N -1.864 118.432 120.400 -0.174 0.000 2.325 133 D HA 0.057 4.613 4.640 -0.140 0.000 0.225 133 D C -0.597 175.533 176.300 -0.285 0.000 1.096 133 D CA 0.579 54.451 54.000 -0.213 0.000 0.844 133 D CB 0.534 41.183 40.800 -0.252 0.000 0.925 133 D HN -0.636 7.496 8.370 -0.185 0.127 0.513 134 K N -1.010 119.233 120.400 -0.262 0.000 2.372 134 K HA 0.088 4.366 4.320 -0.070 0.000 0.354 134 K C -1.879 174.677 176.600 -0.074 0.000 1.394 134 K CA 0.513 56.697 56.287 -0.172 0.000 1.138 134 K CB 1.449 33.687 32.500 -0.436 0.000 1.399 134 K HN -0.024 7.882 8.250 -0.222 0.211 0.480 135 G N 1.598 110.381 108.800 -0.029 0.000 3.137 135 G HA2 -0.340 3.710 3.960 0.149 0.000 0.686 135 G HA3 -0.340 3.426 3.960 -0.324 0.000 0.686 135 G C -1.945 172.815 174.900 -0.234 0.000 0.988 135 G CA -0.442 44.628 45.100 -0.050 0.000 0.789 135 G HN 0.011 8.312 8.290 0.019 0.000 0.544 136 Q N 1.619 121.287 119.800 -0.220 0.000 2.271 136 Q HA 0.115 4.267 4.340 -0.313 0.000 0.258 136 Q C -1.925 173.646 176.000 -0.716 0.000 0.936 136 Q CA -1.501 54.087 55.803 -0.358 0.000 0.909 136 Q CB 1.828 30.478 28.738 -0.146 0.000 1.253 136 Q HN -0.110 8.192 8.270 0.053 0.000 0.440 137 V N 3.507 123.040 119.914 -0.635 0.000 2.513 137 V HA 0.084 3.802 4.120 -0.793 -0.075 0.299 137 V C -1.851 174.080 176.094 -0.270 0.000 1.035 137 V CA -1.157 60.780 62.300 -0.606 0.000 0.889 137 V CB 1.645 33.142 31.823 -0.543 0.000 0.988 137 V HN 0.398 8.323 8.190 -0.443 0.000 0.440 138 L N 6.477 127.594 121.223 -0.177 0.000 2.375 138 L HA 0.054 4.340 4.340 -0.089 0.000 0.215 138 L C -0.632 176.197 176.870 -0.068 0.000 1.108 138 L CA 0.975 55.760 54.840 -0.092 0.000 0.830 138 L CB 0.789 42.818 42.059 -0.050 0.000 0.959 138 L HN 0.249 8.375 8.230 -0.174 0.000 0.457 139 N N -1.804 116.855 118.700 -0.068 0.000 2.369 139 N HA 0.194 4.913 4.740 -0.035 0.000 0.287 139 N C -2.643 172.852 175.510 -0.026 0.000 1.067 139 N CA -0.406 52.623 53.050 -0.035 0.000 0.888 139 N CB 3.185 41.665 38.487 -0.011 0.000 1.616 139 N HN -0.670 7.624 8.380 -0.092 0.031 0.482 140 I N 3.297 123.856 120.570 -0.018 0.000 2.499 140 I HA 0.586 4.944 4.170 0.036 -0.167 0.288 140 I C -2.299 173.829 176.117 0.018 0.000 1.048 140 I CA -1.924 59.379 61.300 0.005 0.000 1.062 140 I CB 3.563 41.544 38.000 -0.033 0.000 1.238 140 I HN 0.319 8.514 8.210 -0.024 0.000 0.426 141 Q N 9.427 129.269 119.800 0.070 0.000 2.325 141 Q HA 0.339 4.675 4.340 -0.006 0.000 0.262 141 Q C -1.271 174.743 176.000 0.022 0.000 0.968 141 Q CA -1.061 54.759 55.803 0.029 0.000 0.877 141 Q CB 2.914 31.664 28.738 0.020 0.000 1.253 141 Q HN 1.019 9.252 8.270 0.143 0.123 0.448 142 M N 4.483 124.068 119.600 -0.025 0.000 2.146 142 M HA 0.149 4.603 4.480 -0.043 0.000 0.352 142 M C -0.705 175.573 176.300 -0.037 0.000 1.343 142 M CA 0.422 55.699 55.300 -0.038 0.000 1.115 142 M CB 0.625 33.194 32.600 -0.052 0.000 1.657 142 M HN 0.464 8.734 8.290 -0.033 0.000 0.471 143 R N 4.276 124.772 120.500 -0.007 0.000 2.216 143 R HA 0.161 4.445 4.340 -0.093 0.000 0.332 143 R C -1.506 174.785 176.300 -0.014 0.000 1.056 143 R CA -0.358 55.722 56.100 -0.033 0.000 0.901 143 R CB 1.231 31.545 30.300 0.024 0.000 1.039 143 R HN 0.735 8.926 8.270 0.038 0.101 0.456 144 R N 4.127 124.606 120.500 -0.034 0.000 2.923 144 R HA 0.320 4.662 4.340 0.004 0.000 0.252 144 R C -1.985 174.296 176.300 -0.032 0.000 1.130 144 R CA -1.210 54.882 56.100 -0.013 0.000 1.043 144 R CB 2.759 33.060 30.300 0.000 0.000 1.205 144 R HN 0.173 8.410 8.270 -0.055 0.000 0.495 145 T N -0.142 114.403 114.554 -0.014 0.000 2.864 145 T HA 0.172 4.486 4.350 -0.059 0.000 0.299 145 T C -0.414 174.294 174.700 0.013 0.000 1.166 145 T CA -1.698 60.379 62.100 -0.038 0.000 1.007 145 T CB 2.221 71.028 68.868 -0.102 0.000 1.219 145 T HN 0.140 8.392 8.240 0.021 0.000 0.506 146 L N 2.227 123.444 121.223 -0.010 0.000 2.581 146 L HA -0.260 4.034 4.340 -0.077 0.000 0.299 146 L C 1.619 178.566 176.870 0.128 0.000 1.261 146 L CA 0.781 55.620 54.840 -0.002 0.000 0.866 146 L CB 0.719 42.770 42.059 -0.012 0.000 1.113 146 L HN 0.299 8.506 8.230 -0.037 0.000 0.514 147 H N 1.730 120.808 119.070 0.013 0.000 2.426 147 H HA -0.223 4.348 4.556 0.025 0.000 0.298 147 H C 0.867 176.220 175.328 0.040 0.000 1.107 147 H CA 2.299 58.362 56.048 0.024 0.000 1.298 147 H CB 0.123 29.896 29.762 0.018 0.000 1.377 147 H HN 0.477 8.715 8.280 -0.070 0.000 0.519 148 K N -2.241 118.265 120.400 0.176 0.000 2.469 148 K HA 0.001 4.393 4.320 0.121 0.000 0.201 148 K C -1.427 175.256 176.600 0.138 0.000 1.028 148 K CA -0.977 55.387 56.287 0.128 0.000 1.170 148 K CB 0.231 32.788 32.500 0.096 0.000 0.874 148 K HN -0.270 8.047 8.250 0.153 0.025 0.507 149 A N -0.180 122.723 122.820 0.138 0.000 2.355 149 A HA 0.291 4.715 4.320 0.175 0.000 0.324 149 A C -1.830 175.850 177.584 0.160 0.000 1.117 149 A CA -0.933 51.178 52.037 0.123 0.000 0.785 149 A CB 1.894 20.907 19.000 0.022 0.000 1.254 149 A HN -0.046 7.942 8.150 0.142 0.247 0.453 150 F N -0.282 119.699 119.950 0.052 0.000 2.402 150 F HA 0.367 4.928 4.527 0.057 0.000 0.355 150 F C -1.462 174.380 175.800 0.068 0.000 1.123 150 F CA -1.123 56.911 58.000 0.057 0.000 1.021 150 F CB 1.236 40.266 39.000 0.049 0.000 1.160 150 F HN 0.180 8.564 8.300 0.140 0.000 0.451 151 K N 7.479 127.853 120.400 -0.043 0.000 4.450 151 K HA 0.142 4.320 4.320 -0.236 0.000 0.247 151 K C 0.373 177.036 176.600 0.106 0.000 1.242 151 K CA -0.473 55.770 56.287 -0.074 0.000 1.820 151 K CB 1.932 34.398 32.500 -0.056 0.000 2.701 151 K HN 0.272 8.570 8.250 0.079 0.000 0.569 152 G N 0.801 109.668 108.800 0.112 0.000 2.140 152 G HA2 -0.210 3.825 3.960 0.125 0.000 0.211 152 G HA3 -0.210 3.863 3.960 0.188 0.000 0.211 152 G C -0.832 174.191 174.900 0.205 0.000 1.013 152 G CA -0.027 45.168 45.100 0.158 0.000 0.705 152 G HN 0.044 8.379 8.290 0.074 0.000 0.508 153 S N -0.104 115.720 115.700 0.207 0.000 2.537 153 S HA 0.838 5.551 4.470 0.404 0.000 0.301 153 S C -1.450 173.316 174.600 0.277 0.000 1.092 153 S CA -0.767 57.657 58.200 0.373 0.000 1.048 153 S CB 2.673 66.184 63.200 0.517 0.000 1.053 153 S HN -0.894 7.504 8.310 0.146 0.000 0.501 154 I N -1.969 118.802 120.570 0.335 0.000 2.644 154 I HA 0.610 5.097 4.170 0.178 -0.211 0.291 154 I C -2.417 173.981 176.117 0.469 0.000 1.180 154 I CA -1.562 59.861 61.300 0.205 0.000 1.040 154 I CB 2.461 40.325 38.000 -0.226 0.000 1.255 154 I HN -0.035 8.420 8.210 0.408 0.000 0.422 155 F N 5.611 125.630 119.950 0.116 0.000 2.394 155 F HA 0.438 5.238 4.527 0.266 -0.113 0.340 155 F C -0.765 175.077 175.800 0.070 0.000 1.105 155 F CA -1.934 56.151 58.000 0.141 0.000 1.124 155 F CB 1.628 40.661 39.000 0.055 0.000 1.145 155 F HN 1.030 9.498 8.300 0.455 0.106 0.505 156 V N 4.089 124.086 119.914 0.137 0.000 2.540 156 V HA 0.349 4.605 4.120 0.047 -0.107 0.302 156 V C -1.458 174.685 176.094 0.081 0.000 1.035 156 V CA -1.773 60.573 62.300 0.077 0.000 0.873 156 V CB 2.685 34.557 31.823 0.082 0.000 0.992 156 V HN 1.159 9.263 8.190 0.054 0.119 0.428 157 V N 7.091 127.021 119.914 0.027 0.000 2.378 157 V HA 0.364 4.704 4.120 0.149 -0.131 0.288 157 V C -0.807 175.299 176.094 0.020 0.000 1.016 157 V CA -2.540 59.805 62.300 0.074 0.000 0.840 157 V CB 0.397 32.249 31.823 0.048 0.000 0.994 157 V HN 1.083 9.153 8.190 -0.019 0.108 0.431 158 F N 6.436 126.377 119.950 -0.015 0.000 2.444 158 F HA -0.168 4.474 4.527 -0.067 -0.155 0.331 158 F C 0.759 176.544 175.800 -0.026 0.000 1.167 158 F CA 1.674 59.648 58.000 -0.043 0.000 1.262 158 F CB 1.031 39.999 39.000 -0.054 0.000 1.196 158 F HN 0.522 9.130 8.300 0.512 0.000 0.583 159 D N -0.116 120.351 120.400 0.112 0.000 2.183 159 D HA -0.127 4.535 4.640 0.037 0.000 0.203 159 D C -0.447 175.906 176.300 0.088 0.000 0.969 159 D CA 2.041 56.080 54.000 0.064 0.000 0.842 159 D CB 1.144 41.959 40.800 0.025 0.000 0.957 159 D HN 0.233 8.653 8.370 0.083 0.000 0.484 160 S N -2.755 113.021 115.700 0.127 0.000 2.454 160 S HA 0.297 4.802 4.470 0.059 0.000 0.306 160 S C 0.513 175.162 174.600 0.082 0.000 1.100 160 S CA -0.841 57.409 58.200 0.083 0.000 1.087 160 S CB 2.209 65.448 63.200 0.064 0.000 1.019 160 S HN -0.392 8.034 8.310 0.194 0.000 0.480 161 I N 5.370 125.975 120.570 0.059 0.000 2.226 161 I HA -0.429 3.791 4.170 0.084 0.000 0.245 161 I C 1.944 178.078 176.117 0.028 0.000 1.100 161 I CA 3.874 65.208 61.300 0.058 0.000 1.374 161 I CB 0.166 38.194 38.000 0.046 0.000 1.057 161 I HN 0.780 9.018 8.210 0.048 0.000 0.413 162 E N 0.153 120.360 120.200 0.011 0.000 2.110 162 E HA -0.239 4.102 4.350 -0.014 0.000 0.193 162 E C 2.387 178.956 176.600 -0.052 0.000 0.988 162 E CA 3.143 59.534 56.400 -0.014 0.000 0.804 162 E CB -0.534 29.161 29.700 -0.008 0.000 0.745 162 E HN 0.284 8.655 8.360 0.017 0.000 0.458 163 S N -1.734 113.930 115.700 -0.059 0.000 2.428 163 S HA -0.175 4.227 4.470 -0.114 0.000 0.230 163 S C 1.671 176.030 174.600 -0.402 0.000 1.014 163 S CA 2.507 60.617 58.200 -0.149 0.000 0.957 163 S CB -0.499 62.674 63.200 -0.045 0.000 0.784 163 S HN -0.101 8.096 8.310 -0.016 0.104 0.499 164 A N 1.415 124.044 122.820 -0.317 0.000 1.929 164 A HA -0.324 3.391 4.320 -1.009 0.000 0.216 164 A C 1.613 179.086 177.584 -0.185 0.000 1.176 164 A CA 2.934 54.744 52.037 -0.378 0.000 0.628 164 A CB -0.562 18.459 19.000 0.036 0.000 0.816 164 A HN -0.374 7.573 8.150 -0.121 0.131 0.444 165 K N -2.267 118.056 120.400 -0.129 0.000 2.103 165 K HA -0.354 3.695 4.320 -0.452 0.000 0.204 165 K C 1.980 178.446 176.600 -0.224 0.000 1.052 165 K CA 3.391 59.540 56.287 -0.231 0.000 0.945 165 K CB -0.189 32.241 32.500 -0.116 0.000 0.722 165 K HN -0.492 7.710 8.250 -0.080 0.000 0.443 166 K N -0.277 120.035 120.400 -0.147 0.000 2.147 166 K HA -0.226 4.031 4.320 -0.105 0.000 0.205 166 K C 1.709 178.269 176.600 -0.066 0.000 1.049 166 K CA 2.806 59.035 56.287 -0.098 0.000 0.936 166 K CB -0.365 32.099 32.500 -0.060 0.000 0.722 166 K HN -0.718 7.448 8.250 -0.140 0.000 0.446 167 F N -1.031 118.737 119.950 -0.304 0.000 2.206 167 F HA -0.243 4.183 4.527 -0.169 0.000 0.298 167 F C 2.845 178.534 175.800 -0.186 0.000 1.090 167 F CA 3.213 61.068 58.000 -0.242 0.000 1.323 167 F CB 0.222 38.993 39.000 -0.381 0.000 1.028 167 F HN -0.698 7.541 8.300 -0.065 0.022 0.492 168 V N -0.987 118.832 119.914 -0.159 0.000 2.591 168 V HA -0.312 3.718 4.120 -0.151 0.000 0.249 168 V C 1.342 177.282 176.094 -0.257 0.000 1.053 168 V CA 2.710 64.850 62.300 -0.266 0.000 1.068 168 V CB -0.491 30.925 31.823 -0.679 0.000 0.689 168 V HN -0.635 7.440 8.190 -0.192 0.000 0.462 169 E N -1.591 118.460 120.200 -0.249 0.000 2.511 169 E HA -0.107 4.140 4.350 -0.171 0.000 0.196 169 E C -0.233 176.281 176.600 -0.144 0.000 1.066 169 E CA 0.531 56.823 56.400 -0.180 0.000 0.871 169 E CB 0.190 29.794 29.700 -0.160 0.000 0.863 169 E HN -0.299 7.905 8.360 -0.260 0.000 0.520 170 T N 2.809 117.260 114.554 -0.171 0.000 2.897 170 T HA 0.140 4.412 4.350 -0.131 0.000 0.294 170 T C -2.033 172.585 174.700 -0.136 0.000 1.004 170 T CA -1.545 60.456 62.100 -0.165 0.000 1.106 170 T CB -0.320 68.394 68.868 -0.257 0.000 0.949 170 T HN -0.758 7.160 8.240 -0.203 0.201 0.520 171 P HA -0.143 4.239 4.420 -0.064 0.000 0.270 171 P C -0.042 177.212 177.300 -0.076 0.000 1.216 171 P CA -0.404 62.651 63.100 -0.075 0.000 0.788 171 P CB 0.359 32.024 31.700 -0.059 0.000 0.883 172 G N -0.199 108.570 108.800 -0.052 0.000 2.138 172 G HA2 -0.268 3.666 3.960 -0.043 0.000 0.244 172 G HA3 -0.268 3.676 3.960 -0.027 0.000 0.244 172 G C -1.008 173.867 174.900 -0.041 0.000 1.166 172 G CA 0.083 45.158 45.100 -0.041 0.000 0.902 172 G HN 0.069 8.333 8.290 -0.043 0.000 0.460 173 Q N 4.064 123.840 119.800 -0.041 0.000 2.339 173 Q HA 0.146 4.485 4.340 -0.002 0.000 0.268 173 Q C -1.281 174.744 176.000 0.042 0.000 1.027 173 Q CA -1.105 54.692 55.803 -0.009 0.000 0.759 173 Q CB 2.021 30.721 28.738 -0.064 0.000 1.244 173 Q HN 0.094 8.336 8.270 -0.046 0.000 0.464 174 K N 3.932 124.374 120.400 0.069 0.000 2.270 174 K HA 0.731 5.397 4.320 0.029 -0.329 0.255 174 K C -0.918 175.794 176.600 0.188 0.000 0.936 174 K CA -1.894 54.435 56.287 0.071 0.000 0.809 174 K CB 2.204 34.717 32.500 0.022 0.000 1.131 174 K HN 0.147 8.435 8.250 0.063 0.000 0.427 175 Y N 5.166 125.465 120.300 -0.003 0.000 2.313 175 Y HA 0.057 4.726 4.550 0.197 0.000 0.332 175 Y C 0.141 176.049 175.900 0.015 0.000 1.071 175 Y CA -1.441 56.708 58.100 0.083 0.000 1.169 175 Y CB 1.593 40.056 38.460 0.003 0.000 1.192 175 Y HN -0.169 8.270 8.280 0.112 -0.093 0.487 176 K N 7.720 127.926 120.400 -0.324 0.000 2.351 176 K HA -0.307 3.901 4.320 -0.186 0.000 0.255 176 K C -0.405 175.886 176.600 -0.515 0.000 1.108 176 K CA 0.365 56.440 56.287 -0.353 0.000 0.813 176 K CB 0.257 32.597 32.500 -0.266 0.000 1.073 176 K HN 0.265 8.463 8.250 -0.086 0.000 0.511 177 E N -1.588 118.414 120.200 -0.329 0.000 3.533 177 E HA -0.474 3.781 4.350 -0.159 0.000 0.457 177 E C -0.626 175.847 176.600 -0.212 0.000 1.598 177 E CA 2.162 58.411 56.400 -0.251 0.000 1.248 177 E CB -0.831 28.690 29.700 -0.299 0.000 1.278 177 E HN 0.227 8.445 8.360 -0.237 0.000 0.395 178 T N 3.909 118.321 114.554 -0.236 0.000 2.794 178 T HA -0.062 4.237 4.350 -0.085 0.000 0.296 178 T C -0.888 173.721 174.700 -0.151 0.000 0.949 178 T CA 0.785 62.808 62.100 -0.129 0.000 1.101 178 T CB 0.325 69.161 68.868 -0.054 0.000 0.905 178 T HN -0.353 7.691 8.240 -0.326 0.000 0.516 179 D N 7.114 127.449 120.400 -0.110 0.000 2.368 179 D HA -0.186 4.521 4.640 -0.093 -0.122 0.268 179 D C -1.099 175.108 176.300 -0.155 0.000 1.298 179 D CA 0.933 54.873 54.000 -0.101 0.000 0.938 179 D CB 0.398 41.161 40.800 -0.062 0.000 1.101 179 D HN 0.190 8.511 8.370 -0.081 0.000 0.509 180 L N 4.548 125.661 121.223 -0.184 0.000 2.264 180 L HA 0.216 4.229 4.340 -0.546 0.000 0.289 180 L C -2.849 173.857 176.870 -0.272 0.000 1.044 180 L CA -0.643 53.947 54.840 -0.416 0.000 0.807 180 L CB 1.349 43.012 42.059 -0.660 0.000 1.192 180 L HN -0.075 8.192 8.230 -0.083 -0.086 0.425 181 L N 7.697 128.763 121.223 -0.261 0.000 2.356 181 L HA 0.566 4.847 4.340 -0.098 0.000 0.277 181 L C -2.081 174.702 176.870 -0.146 0.000 0.996 181 L CA -1.761 52.994 54.840 -0.142 0.000 0.822 181 L CB 3.430 45.439 42.059 -0.082 0.000 1.256 181 L HN 0.239 8.282 8.230 -0.312 0.000 0.413 182 I N 5.879 126.410 120.570 -0.065 0.000 2.315 182 I HA -0.003 4.158 4.170 -0.015 0.000 0.291 182 I C -1.281 174.862 176.117 0.043 0.000 1.006 182 I CA 0.256 61.561 61.300 0.009 0.000 1.265 182 I CB 0.652 38.705 38.000 0.089 0.000 1.387 182 I HN 0.379 8.562 8.210 -0.045 0.000 0.475 183 L N 6.490 127.744 121.223 0.052 0.000 2.362 183 L HA 0.404 4.859 4.340 0.191 0.000 0.271 183 L C -1.905 175.162 176.870 0.329 0.000 1.002 183 L CA -1.362 53.597 54.840 0.199 0.000 0.818 183 L CB 4.362 46.585 42.059 0.273 0.000 1.298 183 L HN 0.774 8.873 8.230 -0.050 0.101 0.420 184 F N 1.262 121.290 119.950 0.131 0.000 2.380 184 F HA 0.197 4.758 4.527 0.056 0.000 0.319 184 F C 0.532 176.402 175.800 0.117 0.000 1.113 184 F CA -1.250 56.805 58.000 0.091 0.000 1.056 184 F CB 2.208 41.250 39.000 0.070 0.000 1.289 184 F HN 0.282 8.835 8.300 0.421 0.000 0.515 185 K N 1.369 121.470 120.400 -0.498 0.000 2.031 185 K HA -0.291 3.910 4.320 -0.198 0.000 0.205 185 K C 2.042 178.566 176.600 -0.126 0.000 1.049 185 K CA 3.695 59.772 56.287 -0.350 0.000 0.939 185 K CB -0.374 31.769 32.500 -0.595 0.000 0.717 185 K HN 0.412 7.884 8.250 -1.297 0.000 0.438 186 D N -1.152 119.159 120.400 -0.149 0.000 2.149 186 D HA -0.223 4.439 4.640 0.037 0.000 0.198 186 D C 2.099 178.540 176.300 0.234 0.000 0.990 186 D CA 3.720 57.770 54.000 0.083 0.000 0.839 186 D CB -0.648 40.254 40.800 0.170 0.000 0.948 186 D HN 0.384 8.497 8.370 -0.428 0.000 0.460 187 D N -1.379 119.193 120.400 0.287 0.000 2.123 187 D HA -0.202 4.570 4.640 0.219 0.000 0.200 187 D C 1.893 178.376 176.300 0.304 0.000 0.976 187 D CA 2.924 57.086 54.000 0.270 0.000 0.831 187 D CB -0.270 40.695 40.800 0.275 0.000 0.974 187 D HN 0.017 8.576 8.370 0.329 0.009 0.469 188 Y N 2.265 122.702 120.300 0.228 0.000 2.128 188 Y HA -0.472 4.212 4.550 0.223 0.000 0.284 188 Y C 1.816 177.890 175.900 0.290 0.000 1.154 188 Y CA 3.871 62.121 58.100 0.250 0.000 1.149 188 Y CB -0.115 38.498 38.460 0.255 0.000 0.976 188 Y HN -0.233 8.320 8.280 0.455 0.000 0.505 189 F N -2.151 118.066 119.950 0.445 0.000 2.216 189 F HA -0.419 4.325 4.527 0.361 0.000 0.300 189 F C 2.120 177.997 175.800 0.129 0.000 1.085 189 F CA 3.412 61.581 58.000 0.283 0.000 1.326 189 F CB -0.735 38.375 39.000 0.183 0.000 1.027 189 F HN 0.119 8.911 8.300 0.821 0.000 0.497 190 A N -0.174 122.815 122.820 0.282 0.000 1.872 190 A HA -0.342 4.111 4.320 0.131 -0.055 0.214 190 A C 1.541 179.164 177.584 0.064 0.000 1.187 190 A CA 3.207 55.332 52.037 0.147 0.000 0.614 190 A CB -0.700 18.391 19.000 0.151 0.000 0.826 190 A HN -0.237 7.992 8.150 0.343 0.127 0.442 191 K N -1.633 118.795 120.400 0.046 0.000 2.217 191 K HA -0.197 4.250 4.320 -0.005 -0.130 0.202 191 K C 1.923 178.460 176.600 -0.105 0.000 1.051 191 K CA 1.937 58.210 56.287 -0.023 0.000 0.952 191 K CB 0.240 32.727 32.500 -0.021 0.000 0.736 191 K HN 0.368 8.555 8.250 0.094 0.119 0.453 192 K N -0.645 119.650 120.400 -0.175 0.000 2.021 192 K HA -0.170 3.986 4.320 -0.273 0.000 0.205 192 K C 1.784 178.295 176.600 -0.147 0.000 1.047 192 K CA 2.471 58.608 56.287 -0.250 0.000 0.943 192 K CB 0.183 32.462 32.500 -0.367 0.000 0.725 192 K HN 0.192 8.235 8.250 -0.120 0.135 0.439 193 N N -1.757 116.867 118.700 -0.127 0.000 2.106 193 N HA -0.193 4.474 4.740 -0.122 0.000 0.188 193 N C 0.155 175.631 175.510 -0.057 0.000 1.029 193 N CA 0.736 53.724 53.050 -0.105 0.000 0.848 193 N CB 0.220 38.645 38.487 -0.102 0.000 1.007 193 N HN -0.499 7.813 8.380 -0.113 0.000 0.423 194 E N -1.775 118.405 120.200 -0.034 0.000 3.375 194 E HA -0.382 3.964 4.350 -0.006 0.000 0.160 194 E C -1.767 174.828 176.600 -0.008 0.000 1.617 194 E CA 1.209 57.599 56.400 -0.017 0.000 0.787 194 E CB -1.566 28.119 29.700 -0.026 0.000 1.087 194 E HN -0.431 7.913 8.360 -0.026 0.000 0.375 195 E N 1.913 122.115 120.200 0.005 0.000 2.415 195 E HA 0.015 4.368 4.350 0.005 0.000 0.302 195 E C -1.429 175.182 176.600 0.019 0.000 0.907 195 E CA -0.492 55.913 56.400 0.008 0.000 0.798 195 E CB 1.182 30.885 29.700 0.005 0.000 1.315 195 E HN 0.072 8.440 8.360 0.013 0.000 0.396 196 R N 3.359 123.869 120.500 0.017 0.000 2.457 196 R HA 0.241 4.597 4.340 0.027 0.000 0.284 196 R C -0.657 175.656 176.300 0.021 0.000 1.024 196 R CA -0.563 55.549 56.100 0.021 0.000 1.025 196 R CB 1.146 31.457 30.300 0.018 0.000 1.063 196 R HN 0.315 8.593 8.270 0.013 0.000 0.493 197 K N 0.658 121.072 120.400 0.025 0.000 2.410 197 K HA 0.012 4.344 4.320 0.021 0.000 0.204 197 K C -0.219 176.394 176.600 0.022 0.000 1.268 197 K CA 0.014 56.315 56.287 0.024 0.000 0.896 197 K CB 1.079 33.596 32.500 0.029 0.000 1.401 197 K HN 0.187 8.453 8.250 0.028 0.000 0.479 198 Q N 0.516 120.330 119.800 0.024 0.000 2.259 198 Q HA 0.051 4.403 4.340 0.019 0.000 0.246 198 Q C -0.240 175.771 176.000 0.019 0.000 0.920 198 Q CA -0.206 55.609 55.803 0.021 0.000 0.895 198 Q CB 1.197 29.949 28.738 0.023 0.000 1.220 198 Q HN -0.044 8.242 8.270 0.027 0.000 0.439 199 N N 2.597 121.306 118.700 0.016 0.000 2.207 199 N HA -0.079 4.669 4.740 0.013 0.000 0.223 199 N C -0.721 174.798 175.510 0.015 0.000 1.339 199 N CA 0.785 53.843 53.050 0.014 0.000 0.889 199 N CB 0.631 39.125 38.487 0.012 0.000 1.128 199 N HN 0.183 8.572 8.380 0.015 0.000 0.456 200 K N -2.621 117.787 120.400 0.013 0.000 2.614 200 K HA 0.013 4.341 4.320 0.013 0.000 0.292 200 K C -0.448 176.158 176.600 0.011 0.000 0.786 200 K CA -0.641 55.654 56.287 0.013 0.000 0.624 200 K CB 0.633 33.142 32.500 0.015 0.000 1.281 200 K HN -0.378 7.879 8.250 0.012 0.000 0.356 201 V N -1.843 118.077 119.914 0.011 0.000 2.548 201 V HA -0.094 4.031 4.120 0.008 0.000 0.249 201 V C 0.142 176.241 176.094 0.008 0.000 1.055 201 V CA 2.096 64.401 62.300 0.009 0.000 1.065 201 V CB 0.111 31.940 31.823 0.009 0.000 0.681 201 V HN 0.310 8.507 8.190 0.012 0.000 0.462 202 E N 0.000 120.206 120.200 0.009 0.000 2.725 202 E HA 0.000 4.355 4.350 0.008 0.000 0.291 202 E CA 0.000 56.405 56.400 0.009 0.000 0.976 202 E CB 0.000 29.706 29.700 0.010 0.000 0.812 202 E HN 0.000 8.349 8.360 0.011 0.018 0.440