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 1slj_4_A DATA FIRST_RESID 30 DATA SEQUENCE GSHMLEQKKA NIYKGKITRI EPSLEAAFVD YGAERHGFLP LKEIAREYFP DATA SEQUENCE ANYSAHGRPN IKDVLREGQE VIVQIDKEER GNKGAALTTF ISLAGS 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.828 3.960 -0.221 0.000 0.244 30 G C 0.000 174.717 174.900 -0.305 0.000 0.946 30 G CA 0.000 44.981 45.100 -0.198 0.000 0.502 31 S N 1.857 117.432 115.700 -0.208 0.000 2.549 31 S HA -0.015 4.361 4.470 -0.156 0.000 0.279 31 S C 0.049 174.511 174.600 -0.230 0.000 1.321 31 S CA 0.163 58.258 58.200 -0.176 0.000 1.054 31 S CB 1.009 64.163 63.200 -0.076 0.000 0.899 31 S HN -0.131 8.092 8.310 -0.146 0.000 0.497 32 H N 2.271 121.318 119.070 -0.038 0.000 2.505 32 H HA -0.023 4.503 4.556 -0.051 0.000 0.355 32 H C 0.563 175.866 175.328 -0.043 0.000 1.179 32 H CA 0.529 56.551 56.048 -0.044 0.000 1.343 32 H CB 1.086 30.822 29.762 -0.043 0.000 1.501 32 H HN 0.245 8.536 8.280 0.018 0.000 0.569 33 M N -3.578 116.070 119.600 0.080 0.000 2.921 33 M HA -0.569 3.905 4.480 -0.011 0.000 0.206 33 M C -0.993 175.303 176.300 -0.007 0.000 0.574 33 M CA 1.975 57.284 55.300 0.014 0.000 0.746 33 M CB -1.912 30.696 32.600 0.013 0.000 2.693 33 M HN 0.518 8.995 8.290 0.099 -0.128 0.439 34 L N -2.546 118.667 121.223 -0.016 0.000 2.349 34 L HA 0.034 4.363 4.340 -0.019 0.000 0.200 34 L C 0.302 177.157 176.870 -0.025 0.000 1.064 34 L CA 0.530 55.356 54.840 -0.024 0.000 0.821 34 L CB 0.836 42.873 42.059 -0.035 0.000 1.027 34 L HN -0.306 7.864 8.230 -0.016 0.050 0.476 35 E N -3.474 116.707 120.200 -0.031 0.000 2.246 35 E HA -0.423 3.908 4.350 -0.031 0.000 0.173 35 E C 1.061 177.655 176.600 -0.010 0.000 1.532 35 E CA 0.593 56.977 56.400 -0.026 0.000 0.672 35 E CB -2.155 27.525 29.700 -0.033 0.000 1.078 35 E HN 0.325 8.662 8.360 -0.039 0.000 0.338 36 Q N -0.290 119.505 119.800 -0.009 0.000 2.008 36 Q HA -0.143 4.196 4.340 -0.001 0.000 0.196 36 Q C 0.232 176.243 176.000 0.018 0.000 0.973 36 Q CA 1.953 57.756 55.803 0.000 0.000 0.826 36 Q CB 0.278 29.012 28.738 -0.007 0.000 0.894 36 Q HN 0.309 8.568 8.270 -0.019 0.000 0.439 37 K N -0.261 120.157 120.400 0.032 0.000 3.109 37 K HA 0.129 4.476 4.320 0.045 0.000 0.214 37 K C -1.636 175.021 176.600 0.095 0.000 1.196 37 K CA -0.509 55.812 56.287 0.055 0.000 1.115 37 K CB -0.742 31.793 32.500 0.059 0.000 1.103 37 K HN -0.154 8.111 8.250 0.025 0.000 0.467 38 K N -0.547 119.899 120.400 0.076 0.000 2.426 38 K HA 0.095 4.523 4.320 0.181 0.000 0.251 38 K C -1.381 175.266 176.600 0.078 0.000 0.941 38 K CA -0.876 55.471 56.287 0.101 0.000 0.808 38 K CB 2.899 35.425 32.500 0.044 0.000 1.265 38 K HN -0.695 7.507 8.250 0.049 0.077 0.432 39 A N 3.966 126.847 122.820 0.102 0.000 2.386 39 A HA 0.012 4.374 4.320 0.070 0.000 0.248 39 A C -0.995 176.616 177.584 0.045 0.000 1.082 39 A CA 0.325 52.410 52.037 0.080 0.000 0.789 39 A CB 0.834 19.895 19.000 0.101 0.000 1.025 39 A HN 0.402 8.945 8.150 0.153 -0.301 0.490 40 N N -0.105 118.616 118.700 0.035 0.000 2.414 40 N HA -0.203 4.490 4.740 -0.079 0.000 0.268 40 N C -0.400 175.041 175.510 -0.114 0.000 1.286 40 N CA 0.484 53.505 53.050 -0.048 0.000 0.896 40 N CB 0.542 39.024 38.487 -0.008 0.000 1.093 40 N HN 0.161 8.579 8.380 0.064 0.000 0.480 41 I N 4.375 124.821 120.570 -0.206 0.000 2.581 41 I HA -0.163 4.087 4.170 -0.059 -0.116 0.288 41 I C -1.033 174.840 176.117 -0.406 0.000 1.047 41 I CA -0.153 61.041 61.300 -0.177 0.000 1.374 41 I CB 1.089 39.028 38.000 -0.103 0.000 1.423 41 I HN -0.158 7.935 8.210 -0.195 0.000 0.549 42 Y N 6.734 126.958 120.300 -0.127 0.000 2.524 42 Y HA 0.176 4.671 4.550 -0.092 0.000 0.347 42 Y C -1.717 174.116 175.900 -0.111 0.000 1.005 42 Y CA -0.790 57.214 58.100 -0.160 0.000 1.025 42 Y CB 4.893 43.112 38.460 -0.402 0.000 1.275 42 Y HN 0.948 9.118 8.280 0.015 0.119 0.460 43 K N 3.887 124.352 120.400 0.109 0.000 2.293 43 K HA 0.951 5.599 4.320 0.061 -0.291 0.267 43 K C -0.845 175.809 176.600 0.089 0.000 1.010 43 K CA -1.303 55.028 56.287 0.074 0.000 0.875 43 K CB 1.875 34.402 32.500 0.045 0.000 1.106 43 K HN 0.348 8.677 8.250 0.131 0.000 0.450 44 G N 4.849 113.687 108.800 0.063 0.000 2.680 44 G HA2 0.483 4.493 3.960 0.082 0.000 0.290 44 G HA3 0.483 4.493 3.960 0.084 0.000 0.290 44 G C -2.296 172.625 174.900 0.035 0.000 1.355 44 G CA -0.814 44.326 45.100 0.067 0.000 0.903 44 G HN -0.157 8.160 8.290 0.046 0.000 0.474 45 K N -1.417 118.999 120.400 0.026 0.000 2.139 45 K HA 0.817 5.294 4.320 0.007 -0.153 0.243 45 K C -0.170 176.433 176.600 0.005 0.000 0.983 45 K CA -1.498 54.796 56.287 0.012 0.000 0.890 45 K CB 2.915 35.426 32.500 0.017 0.000 1.090 45 K HN -0.129 8.138 8.250 0.029 0.000 0.445 46 I N 0.543 121.114 120.570 0.002 0.000 2.588 46 I HA -0.126 4.207 4.170 0.041 -0.139 0.283 46 I C 1.152 177.306 176.117 0.061 0.000 1.119 46 I CA 0.951 62.268 61.300 0.028 0.000 1.419 46 I CB -0.307 37.698 38.000 0.008 0.000 1.394 46 I HN 0.208 8.413 8.210 -0.008 0.000 0.562 47 T N 5.528 120.154 114.554 0.121 0.000 2.989 47 T HA 0.134 4.538 4.350 0.091 0.000 0.250 47 T C -0.350 174.455 174.700 0.174 0.000 0.981 47 T CA 0.035 62.218 62.100 0.138 0.000 0.980 47 T CB 2.292 71.263 68.868 0.170 0.000 1.133 47 T HN 0.953 9.296 8.240 0.171 0.000 0.489 48 R N 1.078 121.739 120.500 0.267 0.000 2.510 48 R HA 0.244 4.695 4.340 0.184 0.000 0.287 48 R C -3.136 173.361 176.300 0.327 0.000 1.084 48 R CA 0.019 56.292 56.100 0.287 0.000 0.934 48 R CB 2.514 33.012 30.300 0.331 0.000 1.201 48 R HN -0.769 7.695 8.270 0.324 0.000 0.431 49 I N 5.244 125.937 120.570 0.205 0.000 2.533 49 I HA 0.679 5.152 4.170 0.195 -0.185 0.290 49 I C -1.026 175.170 176.117 0.131 0.000 1.056 49 I CA -1.131 60.263 61.300 0.156 0.000 1.057 49 I CB 3.349 41.393 38.000 0.074 0.000 1.240 49 I HN 0.561 8.865 8.210 0.157 0.000 0.423 50 E N 7.607 127.889 120.200 0.136 0.000 2.234 50 E HA 0.514 4.915 4.350 0.085 0.000 0.266 50 E C -1.751 174.889 176.600 0.066 0.000 0.877 50 E CA -4.150 52.314 56.400 0.107 0.000 0.758 50 E CB 3.300 33.087 29.700 0.146 0.000 1.170 50 E HN -0.157 8.293 8.360 0.151 0.000 0.415 51 P HA 0.050 4.472 4.420 0.004 0.000 0.223 51 P C -0.844 176.469 177.300 0.021 0.000 1.151 51 P CA 1.576 64.686 63.100 0.018 0.000 0.787 51 P CB 0.137 31.844 31.700 0.012 0.000 0.788 52 S N -3.186 112.537 115.700 0.038 0.000 2.453 52 S HA -0.116 4.369 4.470 0.026 0.000 0.231 52 S C 0.212 174.842 174.600 0.050 0.000 1.005 52 S CA 2.313 60.536 58.200 0.039 0.000 0.949 52 S CB -0.126 63.100 63.200 0.044 0.000 0.774 52 S HN 0.345 8.647 8.310 0.047 0.037 0.510 53 L N -4.956 116.310 121.223 0.072 0.000 2.858 53 L HA 0.427 4.810 4.340 0.073 0.000 0.251 53 L C -0.806 176.071 176.870 0.011 0.000 1.149 53 L CA -0.666 54.229 54.840 0.091 0.000 0.955 53 L CB 0.734 42.926 42.059 0.223 0.000 1.289 53 L HN -0.788 7.341 8.230 0.078 0.148 0.542 54 E N -4.057 116.134 120.200 -0.016 0.000 2.199 54 E HA -0.479 3.836 4.350 -0.060 0.000 0.208 54 E C -1.738 174.753 176.600 -0.182 0.000 1.310 54 E CA 1.092 57.447 56.400 -0.075 0.000 0.709 54 E CB -3.070 26.591 29.700 -0.066 0.000 1.127 54 E HN -0.094 8.163 8.360 0.013 0.111 0.354 55 A N -2.904 119.777 122.820 -0.233 0.000 2.586 55 A HA 0.651 4.781 4.320 -0.460 -0.085 0.290 55 A C -2.863 174.517 177.584 -0.340 0.000 1.086 55 A CA -0.451 51.256 52.037 -0.550 0.000 0.665 55 A CB 4.317 22.512 19.000 -1.341 0.000 1.279 55 A HN -0.765 7.323 8.150 -0.102 0.000 0.423 56 A N -1.972 120.608 122.820 -0.401 0.000 2.374 56 A HA 1.035 5.639 4.320 0.140 -0.200 0.305 56 A C -2.255 175.407 177.584 0.131 0.000 1.053 56 A CA -2.080 49.941 52.037 -0.026 0.000 0.726 56 A CB 3.117 22.085 19.000 -0.053 0.000 1.229 56 A HN 0.364 8.129 8.150 -0.642 0.000 0.431 57 F N 2.117 122.320 119.950 0.422 0.000 2.410 57 F HA 0.147 5.121 4.527 0.514 -0.138 0.348 57 F C -0.928 174.973 175.800 0.168 0.000 1.106 57 F CA 0.059 58.294 58.000 0.392 0.000 1.163 57 F CB 1.641 40.869 39.000 0.380 0.000 1.129 57 F HN 0.907 9.422 8.300 0.543 0.111 0.516 58 V N 3.000 123.071 119.914 0.261 0.000 2.448 58 V HA 0.671 5.034 4.120 0.033 -0.224 0.295 58 V C -1.438 174.568 176.094 -0.148 0.000 1.025 58 V CA -1.802 60.537 62.300 0.064 0.000 0.859 58 V CB 2.479 34.354 31.823 0.087 0.000 0.988 58 V HN 0.611 8.891 8.190 0.356 0.124 0.431 59 D N 7.520 127.736 120.400 -0.306 0.000 2.412 59 D HA 0.170 4.295 4.640 -0.858 0.000 0.224 59 D C -1.423 174.812 176.300 -0.109 0.000 1.093 59 D CA -1.036 52.658 54.000 -0.509 0.000 0.850 59 D CB 1.144 41.661 40.800 -0.472 0.000 1.046 59 D HN -0.129 8.145 8.370 -0.161 0.000 0.507 60 Y N 4.372 124.540 120.300 -0.220 0.000 2.638 60 Y HA 0.245 4.735 4.550 -0.100 0.000 0.367 60 Y C -0.306 175.501 175.900 -0.155 0.000 1.001 60 Y CA -2.686 55.313 58.100 -0.168 0.000 1.133 60 Y CB -1.647 36.663 38.460 -0.249 0.000 1.199 60 Y HN -0.241 7.767 8.280 -0.453 0.000 0.642 61 G N 2.301 110.978 108.800 -0.206 0.000 2.321 61 G HA2 -0.499 3.390 3.960 -0.118 0.000 0.287 61 G HA3 -0.499 3.385 3.960 -0.126 0.000 0.287 61 G C -0.954 173.743 174.900 -0.338 0.000 1.018 61 G CA 0.583 45.567 45.100 -0.194 0.000 0.855 61 G HN -0.218 8.175 8.290 -0.126 -0.179 0.507 62 A N -2.378 120.138 122.820 -0.507 0.000 2.293 62 A HA -0.037 3.933 4.320 -0.585 0.000 0.302 62 A C -1.558 175.934 177.584 -0.153 0.000 1.119 62 A CA -0.981 50.727 52.037 -0.548 0.000 0.823 62 A CB 1.654 20.106 19.000 -0.912 0.000 1.097 62 A HN -0.792 7.067 8.150 -0.465 0.012 0.491 63 E N -0.189 119.933 120.200 -0.130 0.000 2.307 63 E HA -0.033 4.267 4.350 -0.084 0.000 0.195 63 E C 1.377 177.930 176.600 -0.077 0.000 0.975 63 E CA 1.243 57.593 56.400 -0.083 0.000 0.878 63 E CB 0.664 30.320 29.700 -0.074 0.000 0.845 63 E HN -0.100 8.573 8.360 -0.170 -0.414 0.488 64 R N -3.399 117.086 120.500 -0.025 0.000 2.404 64 R HA 0.095 4.384 4.340 -0.086 0.000 0.237 64 R C -0.695 175.700 176.300 0.159 0.000 0.907 64 R CA -0.533 55.571 56.100 0.006 0.000 1.063 64 R CB 1.078 31.406 30.300 0.047 0.000 1.134 64 R HN 0.082 8.828 8.270 -0.027 -0.493 0.529 65 H N -3.524 115.544 119.070 -0.003 0.000 4.566 65 H HA -0.371 4.275 4.556 0.005 -0.087 0.268 65 H C -0.612 174.908 175.328 0.321 0.000 0.581 65 H CA 0.286 56.417 56.048 0.138 0.000 0.726 65 H CB -0.254 29.652 29.762 0.241 0.000 1.030 65 H HN -0.631 7.860 8.280 0.135 -0.130 0.310 66 G N -0.171 108.899 108.800 0.449 0.000 2.439 66 G HA2 -0.023 4.281 3.960 0.371 0.000 0.298 66 G HA3 -0.023 4.158 3.960 0.368 0.000 0.298 66 G C -1.538 173.564 174.900 0.336 0.000 1.044 66 G CA -0.218 45.120 45.100 0.396 0.000 1.168 66 G HN 0.569 8.986 8.290 0.365 0.093 0.433 67 F N 9.194 129.176 119.950 0.054 0.000 2.377 67 F HA 0.404 4.958 4.527 -0.316 -0.217 0.360 67 F C -1.065 174.654 175.800 -0.134 0.000 1.147 67 F CA -3.034 54.847 58.000 -0.198 0.000 1.170 67 F CB 0.567 39.353 39.000 -0.357 0.000 1.339 67 F HN 0.988 9.411 8.300 0.371 0.099 0.552 68 L N 8.480 129.558 121.223 -0.242 0.000 2.278 68 L HA 0.422 4.662 4.340 -0.167 0.000 0.287 68 L C -2.178 174.421 176.870 -0.450 0.000 1.072 68 L CA -3.114 51.572 54.840 -0.256 0.000 0.819 68 L CB 1.981 43.945 42.059 -0.159 0.000 1.176 68 L HN 0.586 8.727 8.230 -0.147 0.000 0.435 69 P HA 0.055 4.153 4.420 -0.537 0.000 0.271 69 P C 0.335 177.506 177.300 -0.215 0.000 1.216 69 P CA -0.684 62.196 63.100 -0.366 0.000 0.776 69 P CB 0.518 32.076 31.700 -0.236 0.000 0.881 70 L N 4.783 125.885 121.223 -0.202 0.000 2.129 70 L HA -0.305 3.967 4.340 -0.113 0.000 0.212 70 L C 1.289 178.117 176.870 -0.070 0.000 1.087 70 L CA 3.086 57.852 54.840 -0.124 0.000 0.757 70 L CB -0.020 41.967 42.059 -0.121 0.000 0.896 70 L HN 0.540 8.620 8.230 -0.249 0.000 0.434 71 K N -5.603 114.756 120.400 -0.067 0.000 2.280 71 K HA -0.238 4.067 4.320 -0.025 0.000 0.202 71 K C 0.845 177.451 176.600 0.010 0.000 1.047 71 K CA 2.499 58.768 56.287 -0.029 0.000 0.942 71 K CB -0.968 31.512 32.500 -0.033 0.000 0.739 71 K HN 0.317 8.475 8.250 -0.096 0.034 0.457 72 E N -3.488 116.719 120.200 0.012 0.000 2.340 72 E HA 0.098 4.486 4.350 0.064 0.000 0.194 72 E C 0.269 176.949 176.600 0.135 0.000 0.996 72 E CA -0.861 55.575 56.400 0.059 0.000 0.869 72 E CB 0.859 30.582 29.700 0.038 0.000 0.835 72 E HN -0.395 7.777 8.360 -0.026 0.173 0.493 73 I N 2.150 122.810 120.570 0.150 0.000 2.906 73 I HA -0.351 4.040 4.170 0.367 0.000 0.302 73 I C -0.832 175.560 176.117 0.458 0.000 1.220 73 I CA 0.718 62.211 61.300 0.322 0.000 1.441 73 I CB 0.096 38.251 38.000 0.259 0.000 1.336 73 I HN -0.731 7.357 8.210 0.073 0.166 0.565 74 A N 6.494 129.583 122.820 0.449 0.000 2.293 74 A HA 0.167 4.580 4.320 0.155 0.000 0.302 74 A C 0.838 178.339 177.584 -0.138 0.000 1.119 74 A CA -1.124 50.980 52.037 0.111 0.000 0.823 74 A CB 1.679 20.596 19.000 -0.138 0.000 1.097 74 A HN -0.049 8.493 8.150 0.653 0.000 0.491 75 R N 0.821 121.031 120.500 -0.484 0.000 2.261 75 R HA -0.365 2.368 4.340 -2.678 0.000 0.236 75 R C 0.746 176.599 176.300 -0.745 0.000 1.141 75 R CA 2.160 57.589 56.100 -1.118 0.000 1.001 75 R CB -0.422 29.509 30.300 -0.615 0.000 0.866 75 R HN 0.427 8.546 8.270 -0.251 0.000 0.468 76 E N -3.821 116.031 120.200 -0.581 0.000 2.204 76 E HA -0.223 3.918 4.350 -0.348 0.000 0.195 76 E C 1.781 178.167 176.600 -0.356 0.000 0.990 76 E CA 2.433 58.534 56.400 -0.498 0.000 0.821 76 E CB -0.695 28.631 29.700 -0.624 0.000 0.750 76 E HN 0.048 8.046 8.360 -0.575 0.017 0.477 77 Y N -3.586 116.675 120.300 -0.065 0.000 2.301 77 Y HA -0.164 4.403 4.550 0.027 0.000 0.295 77 Y C 0.133 176.105 175.900 0.121 0.000 1.119 77 Y CA 1.377 59.514 58.100 0.063 0.000 1.162 77 Y CB 0.795 39.347 38.460 0.153 0.000 1.046 77 Y HN -0.407 7.458 8.280 -0.431 0.156 0.538 78 F N -4.997 115.023 119.950 0.118 0.000 2.309 78 F HA 0.508 4.987 4.527 -0.080 0.000 0.366 78 F C -2.593 173.255 175.800 0.081 0.000 1.104 78 F CA -4.204 53.806 58.000 0.017 0.000 1.179 78 F CB -1.149 37.869 39.000 0.030 0.000 1.437 78 F HN -0.981 7.487 8.300 0.280 0.000 0.528 79 P HA -0.261 4.106 4.420 -0.089 0.000 0.265 79 P C 0.856 178.128 177.300 -0.046 0.000 1.151 79 P CA 0.553 63.632 63.100 -0.036 0.000 0.755 79 P CB 0.133 31.852 31.700 0.031 0.000 0.756 80 A N 3.252 125.999 122.820 -0.121 0.000 2.032 80 A HA -0.439 3.770 4.320 -0.185 0.000 0.221 80 A C 0.947 178.504 177.584 -0.046 0.000 1.165 80 A CA 2.568 54.533 52.037 -0.121 0.000 0.645 80 A CB -0.044 18.883 19.000 -0.121 0.000 0.807 80 A HN 0.634 8.704 8.150 -0.134 0.000 0.453 81 N N -4.694 114.006 118.700 0.000 0.000 2.467 81 N HA -0.130 4.604 4.740 -0.010 0.000 0.184 81 N C -0.564 174.987 175.510 0.068 0.000 1.106 81 N CA 0.324 53.385 53.050 0.019 0.000 0.892 81 N CB 0.097 38.597 38.487 0.022 0.000 0.969 81 N HN -0.353 7.992 8.380 0.001 0.035 0.454 82 Y N 2.169 122.456 120.300 -0.022 0.000 2.304 82 Y HA -0.014 4.541 4.550 0.007 0.000 0.328 82 Y C -1.336 174.557 175.900 -0.011 0.000 1.123 82 Y CA -0.414 57.694 58.100 0.014 0.000 1.218 82 Y CB 1.099 39.614 38.460 0.092 0.000 1.207 82 Y HN -0.104 8.079 8.280 0.183 0.207 0.495 83 S N 6.682 121.933 115.700 -0.748 0.000 2.465 83 S HA -0.112 4.114 4.470 -0.407 0.000 0.280 83 S C 0.065 174.037 174.600 -1.047 0.000 1.232 83 S CA -0.025 57.722 58.200 -0.755 0.000 1.066 83 S CB 0.504 63.279 63.200 -0.707 0.000 0.929 83 S HN 0.363 8.258 8.310 -0.692 0.000 0.494 84 A N 6.998 129.621 122.820 -0.329 0.000 2.070 84 A HA -0.141 4.475 4.320 0.493 0.000 0.220 84 A C -0.832 176.762 177.584 0.017 0.000 1.159 84 A CA 1.225 53.337 52.037 0.125 0.000 0.656 84 A CB 0.365 19.613 19.000 0.413 0.000 0.800 84 A HN 0.483 8.516 8.150 -0.195 0.000 0.453 85 H N -4.476 114.549 119.070 -0.073 0.000 2.992 85 H HA -0.408 4.110 4.556 -0.065 0.000 0.266 85 H C 0.609 175.927 175.328 -0.017 0.000 1.200 85 H CA 0.698 56.713 56.048 -0.055 0.000 1.135 85 H CB -1.464 28.269 29.762 -0.047 0.000 1.282 85 H HN -0.168 7.840 8.280 -0.376 0.046 0.351 86 G N -3.983 104.866 108.800 0.082 0.000 3.329 86 G HA2 -0.413 3.581 3.960 0.057 0.000 0.220 86 G HA3 -0.413 3.581 3.960 0.057 0.000 0.220 86 G C -1.072 173.869 174.900 0.068 0.000 1.358 86 G CA 0.369 45.508 45.100 0.067 0.000 0.856 86 G HN 0.489 8.772 8.290 0.051 0.037 0.551 87 R N 0.399 120.926 120.500 0.044 0.000 2.574 87 R HA 0.396 4.739 4.340 0.004 0.000 0.288 87 R C -2.674 173.565 176.300 -0.102 0.000 1.004 87 R CA -3.574 52.519 56.100 -0.012 0.000 0.895 87 R CB 1.101 31.395 30.300 -0.011 0.000 1.191 87 R HN -0.597 7.630 8.270 0.062 0.080 0.444 88 P HA 0.065 4.144 4.420 -0.570 0.000 0.269 88 P C -1.528 175.624 177.300 -0.247 0.000 1.215 88 P CA -0.654 62.121 63.100 -0.541 0.000 0.780 88 P CB 0.770 31.872 31.700 -0.997 0.000 0.898 89 N N -0.717 117.870 118.700 -0.189 0.000 2.476 89 N HA 0.091 4.771 4.740 -0.101 0.000 0.257 89 N C 0.757 176.205 175.510 -0.104 0.000 0.970 89 N CA -1.382 51.602 53.050 -0.109 0.000 0.938 89 N CB 1.706 40.157 38.487 -0.061 0.000 1.144 89 N HN -0.080 8.181 8.380 -0.199 0.000 0.500 90 I N 7.698 128.212 120.570 -0.094 0.000 2.208 90 I HA -0.424 3.695 4.170 -0.084 0.000 0.245 90 I C 0.540 176.627 176.117 -0.051 0.000 1.097 90 I CA 3.526 64.779 61.300 -0.079 0.000 1.363 90 I CB 0.354 38.301 38.000 -0.089 0.000 1.051 90 I HN 0.664 8.819 8.210 -0.091 0.000 0.413 91 K N -3.462 116.916 120.400 -0.038 0.000 2.211 91 K HA -0.286 4.029 4.320 -0.009 0.000 0.204 91 K C 0.458 177.043 176.600 -0.024 0.000 1.047 91 K CA 2.082 58.358 56.287 -0.020 0.000 0.935 91 K CB -1.004 31.489 32.500 -0.011 0.000 0.728 91 K HN 0.200 8.426 8.250 -0.040 0.000 0.452 92 D N -3.705 116.670 120.400 -0.041 0.000 2.431 92 D HA 0.116 4.732 4.640 -0.040 0.000 0.213 92 D C -0.341 175.908 176.300 -0.084 0.000 1.130 92 D CA 0.324 54.292 54.000 -0.053 0.000 0.834 92 D CB 1.464 42.237 40.800 -0.045 0.000 0.985 92 D HN -0.192 7.990 8.370 -0.050 0.158 0.504 93 V N -1.404 118.478 119.914 -0.055 0.000 2.948 93 V HA -0.116 3.997 4.120 -0.012 0.000 0.234 93 V C -1.556 174.564 176.094 0.044 0.000 1.205 93 V CA 1.180 63.480 62.300 0.000 0.000 1.234 93 V CB 2.156 33.979 31.823 -0.000 0.000 1.020 93 V HN -0.379 7.583 8.190 -0.047 0.201 0.491 94 L N -3.066 118.159 121.223 0.003 0.000 2.344 94 L HA 0.156 4.498 4.340 0.002 0.000 0.272 94 L C -1.990 174.876 176.870 -0.007 0.000 1.035 94 L CA -0.658 54.173 54.840 -0.016 0.000 0.807 94 L CB 1.304 43.318 42.059 -0.074 0.000 1.237 94 L HN -0.193 8.026 8.230 -0.018 0.000 0.442 95 R N -3.155 117.345 120.500 -0.001 0.000 2.707 95 R HA 0.220 4.568 4.340 0.014 0.000 0.272 95 R C -1.880 174.430 176.300 0.016 0.000 1.011 95 R CA -2.169 53.937 56.100 0.011 0.000 0.893 95 R CB 1.911 32.218 30.300 0.012 0.000 1.233 95 R HN 0.109 8.376 8.270 -0.006 0.000 0.464 96 E N 2.494 122.710 120.200 0.027 0.000 2.406 96 E HA -0.376 4.095 4.350 0.038 -0.098 0.258 96 E C 0.590 177.205 176.600 0.026 0.000 1.043 96 E CA 1.828 58.248 56.400 0.034 0.000 0.929 96 E CB -0.912 28.814 29.700 0.043 0.000 0.969 96 E HN 0.328 8.706 8.360 0.029 0.000 0.462 97 G N 5.329 114.143 108.800 0.023 0.000 2.253 97 G HA2 -0.421 3.552 3.960 0.021 0.000 0.209 97 G HA3 -0.421 3.552 3.960 0.021 0.000 0.209 97 G C -0.925 173.988 174.900 0.021 0.000 0.997 97 G CA -0.513 44.600 45.100 0.021 0.000 0.640 97 G HN 0.412 8.716 8.290 0.024 0.000 0.496 98 Q N 1.943 121.754 119.800 0.018 0.000 2.314 98 Q HA 0.032 4.394 4.340 0.036 0.000 0.258 98 Q C -0.756 175.256 176.000 0.019 0.000 0.954 98 Q CA -0.161 55.657 55.803 0.025 0.000 0.890 98 Q CB 1.314 30.067 28.738 0.025 0.000 1.210 98 Q HN -0.104 8.002 8.270 0.014 0.172 0.410 99 E N 4.626 124.855 120.200 0.048 0.000 2.318 99 E HA 0.599 5.187 4.350 0.032 -0.219 0.265 99 E C -0.641 176.018 176.600 0.099 0.000 1.069 99 E CA -1.173 55.260 56.400 0.056 0.000 0.893 99 E CB 1.700 31.438 29.700 0.063 0.000 1.076 99 E HN 0.145 8.542 8.360 0.062 0.000 0.414 100 V N -7.377 112.587 119.914 0.084 0.000 3.007 100 V HA 0.650 5.099 4.120 0.548 0.000 0.311 100 V C -1.340 174.855 176.094 0.168 0.000 1.120 100 V CA -3.154 59.256 62.300 0.183 0.000 0.980 100 V CB 3.642 35.396 31.823 -0.116 0.000 1.033 100 V HN 0.516 8.737 8.190 0.051 0.000 0.429 101 I N 2.580 123.288 120.570 0.230 0.000 2.307 101 I HA 0.443 4.794 4.170 0.074 -0.137 0.289 101 I C -0.848 175.337 176.117 0.113 0.000 1.021 101 I CA -2.393 58.975 61.300 0.113 0.000 1.224 101 I CB -1.694 36.342 38.000 0.060 0.000 1.376 101 I HN -0.274 8.169 8.210 0.389 0.000 0.470 102 V N 1.164 121.118 119.914 0.066 0.000 2.733 102 V HA 0.538 4.708 4.120 0.083 0.000 0.306 102 V C -2.100 174.018 176.094 0.040 0.000 1.084 102 V CA -2.809 59.526 62.300 0.058 0.000 0.905 102 V CB 2.868 34.711 31.823 0.033 0.000 1.010 102 V HN 0.791 9.009 8.190 0.047 0.000 0.424 103 Q N 2.704 122.542 119.800 0.062 0.000 2.274 103 Q HA 0.441 4.979 4.340 0.075 -0.153 0.260 103 Q C -0.857 175.197 176.000 0.090 0.000 0.974 103 Q CA -2.314 53.534 55.803 0.075 0.000 0.876 103 Q CB 2.965 31.750 28.738 0.079 0.000 1.297 103 Q HN 0.156 8.474 8.270 0.081 0.000 0.446 104 I N 4.102 124.736 120.570 0.107 0.000 2.471 104 I HA -0.095 4.315 4.170 0.093 -0.183 0.294 104 I C -0.430 175.749 176.117 0.103 0.000 1.123 104 I CA -0.984 60.382 61.300 0.110 0.000 1.336 104 I CB -2.490 35.599 38.000 0.148 0.000 1.430 104 I HN -0.215 8.079 8.210 0.139 0.000 0.533 105 D N 8.845 129.298 120.400 0.089 0.000 2.137 105 D HA -0.166 4.516 4.640 0.070 0.000 0.202 105 D C -0.000 176.338 176.300 0.063 0.000 0.970 105 D CA 2.348 56.390 54.000 0.070 0.000 0.837 105 D CB 1.452 42.285 40.800 0.056 0.000 0.981 105 D HN -0.040 8.382 8.370 0.087 0.000 0.475 106 K N -1.434 119.009 120.400 0.073 0.000 2.270 106 K HA 0.298 4.655 4.320 0.061 0.000 0.255 106 K C -1.566 175.088 176.600 0.090 0.000 0.936 106 K CA -1.562 54.768 56.287 0.071 0.000 0.809 106 K CB 2.392 34.930 32.500 0.064 0.000 1.131 106 K HN -0.853 7.445 8.250 0.081 0.000 0.427 107 E N 2.509 122.758 120.200 0.082 0.000 2.331 107 E HA -0.063 4.351 4.350 0.107 0.000 0.272 107 E C -0.514 176.140 176.600 0.091 0.000 1.036 107 E CA -0.569 55.885 56.400 0.090 0.000 0.864 107 E CB 1.048 30.791 29.700 0.072 0.000 1.035 107 E HN 0.418 8.819 8.360 0.068 0.000 0.408 108 E N 4.003 124.264 120.200 0.102 0.000 1.881 108 E HA -0.203 4.248 4.350 0.097 -0.042 0.264 108 E C -0.712 175.923 176.600 0.057 0.000 1.243 108 E CA 1.099 57.551 56.400 0.087 0.000 0.965 108 E CB -0.916 28.834 29.700 0.083 0.000 1.055 108 E HN 0.473 8.902 8.360 0.115 0.000 0.412 109 R N 5.366 125.897 120.500 0.052 0.000 1.904 109 R HA 0.143 4.502 4.340 0.032 0.000 0.178 109 R C 0.356 176.671 176.300 0.024 0.000 1.718 109 R CA 0.831 56.953 56.100 0.036 0.000 1.331 109 R CB 0.669 30.991 30.300 0.036 0.000 1.089 109 R HN 0.044 8.351 8.270 0.062 0.000 0.479 110 G N -3.764 105.051 108.800 0.026 0.000 3.611 110 G HA2 -0.057 3.907 3.960 0.006 0.000 0.207 110 G HA3 -0.057 3.908 3.960 0.007 0.000 0.207 110 G C -0.147 174.764 174.900 0.018 0.000 1.548 110 G CA 0.373 45.481 45.100 0.013 0.000 0.855 110 G HN 0.212 8.523 8.290 0.034 0.000 0.804 111 N N 0.974 119.690 118.700 0.025 0.000 2.084 111 N HA -0.159 4.592 4.740 0.019 0.000 0.190 111 N C 0.561 176.096 175.510 0.042 0.000 1.030 111 N CA 2.369 55.435 53.050 0.028 0.000 0.849 111 N CB -0.008 38.497 38.487 0.029 0.000 1.012 111 N HN 0.288 8.684 8.380 0.026 0.000 0.423 112 K N -2.313 118.123 120.400 0.060 0.000 2.443 112 K HA 0.158 4.529 4.320 0.085 0.000 0.200 112 K C -0.900 175.766 176.600 0.110 0.000 1.278 112 K CA -0.165 56.176 56.287 0.090 0.000 0.925 112 K CB 1.440 34.005 32.500 0.108 0.000 1.225 112 K HN -0.048 8.237 8.250 0.058 0.000 0.514 113 G N -1.440 107.416 108.800 0.095 0.000 2.520 113 G HA2 -0.363 3.751 3.960 0.080 0.000 0.248 113 G HA3 -0.363 3.659 3.960 0.104 0.000 0.248 113 G C -1.498 173.483 174.900 0.136 0.000 1.161 113 G CA -0.336 44.826 45.100 0.102 0.000 0.946 113 G HN -0.338 8.000 8.290 0.080 0.000 0.565 114 A N 3.768 126.693 122.820 0.174 0.000 2.410 114 A HA 0.110 4.672 4.320 0.187 -0.130 0.292 114 A C -1.536 176.178 177.584 0.217 0.000 1.232 114 A CA -0.148 52.017 52.037 0.214 0.000 0.893 114 A CB 0.054 19.228 19.000 0.290 0.000 1.131 114 A HN 0.204 8.459 8.150 0.175 0.000 0.530 115 A N 6.362 129.279 122.820 0.161 0.000 2.276 115 A HA 0.547 5.093 4.320 0.143 -0.140 0.316 115 A C -1.660 175.981 177.584 0.095 0.000 1.229 115 A CA -2.141 49.971 52.037 0.125 0.000 0.851 115 A CB 1.707 20.763 19.000 0.093 0.000 1.165 115 A HN 0.507 8.744 8.150 0.143 0.000 0.513 116 L N 3.142 124.406 121.223 0.069 0.000 2.357 116 L HA 0.318 4.693 4.340 0.058 0.000 0.273 116 L C 0.635 177.534 176.870 0.049 0.000 1.080 116 L CA -0.610 54.260 54.840 0.050 0.000 0.803 116 L CB 1.011 43.085 42.059 0.025 0.000 1.174 116 L HN -0.218 8.048 8.230 0.059 0.000 0.443 117 T N 0.102 114.701 114.554 0.076 0.000 2.919 117 T HA 0.340 4.736 4.350 0.076 0.000 0.282 117 T C -0.619 174.159 174.700 0.130 0.000 1.020 117 T CA -2.057 60.103 62.100 0.100 0.000 0.994 117 T CB 2.077 71.025 68.868 0.132 0.000 1.180 117 T HN -0.253 8.036 8.240 0.081 0.000 0.566 118 T N 0.095 114.742 114.554 0.155 0.000 3.339 118 T HA 0.197 4.644 4.350 0.161 0.000 0.292 118 T C -0.089 174.717 174.700 0.177 0.000 1.012 118 T CA -0.948 61.250 62.100 0.163 0.000 0.937 118 T CB -0.024 68.945 68.868 0.168 0.000 1.164 118 T HN 0.296 8.626 8.240 0.150 0.000 0.509 119 F N 5.930 125.900 119.950 0.034 0.000 2.818 119 F HA 0.018 4.554 4.527 0.016 0.000 0.303 119 F C -2.024 173.786 175.800 0.016 0.000 1.250 119 F CA -0.585 57.428 58.000 0.020 0.000 1.409 119 F CB -1.454 37.557 39.000 0.018 0.000 1.183 119 F HN -0.714 7.701 8.300 0.306 0.069 0.534 120 I N -2.217 118.288 120.570 -0.109 0.000 3.002 120 I HA 0.176 4.183 4.170 -0.272 0.000 0.310 120 I C -0.280 175.752 176.117 -0.141 0.000 1.087 120 I CA -2.271 58.935 61.300 -0.157 0.000 1.017 120 I CB 3.411 41.386 38.000 -0.040 0.000 1.226 120 I HN -0.491 7.593 8.210 -0.001 0.125 0.443 121 S N 4.139 119.759 115.700 -0.132 0.000 4.117 121 S HA -0.019 4.378 4.470 -0.121 0.000 0.191 121 S C -0.893 173.644 174.600 -0.104 0.000 1.308 121 S CA 0.960 59.095 58.200 -0.108 0.000 0.906 121 S CB -2.015 61.139 63.200 -0.077 0.000 1.565 121 S HN 0.438 8.673 8.310 -0.126 0.000 0.439 122 L N 1.899 123.044 121.223 -0.130 0.000 2.271 122 L HA 0.057 4.275 4.340 -0.204 0.000 0.265 122 L C -0.335 176.413 176.870 -0.205 0.000 1.013 122 L CA -0.887 53.831 54.840 -0.204 0.000 0.820 122 L CB 1.898 43.779 42.059 -0.296 0.000 1.352 122 L HN 0.054 8.153 8.230 -0.115 0.063 0.443 123 A N -1.900 120.751 122.820 -0.281 0.000 2.971 123 A HA -0.201 3.894 4.320 -0.349 0.015 0.283 123 A C 0.405 177.876 177.584 -0.188 0.000 1.410 123 A CA 0.319 52.198 52.037 -0.263 0.000 0.735 123 A CB -1.371 17.508 19.000 -0.202 0.000 1.056 123 A HN 0.204 8.289 8.150 -0.355 -0.148 0.465 124 G N -2.997 105.697 108.800 -0.176 0.000 2.337 124 G HA2 -0.290 3.598 3.960 -0.120 0.000 0.134 124 G HA3 -0.290 3.604 3.960 -0.111 0.000 0.134 124 G C -1.033 173.808 174.900 -0.099 0.000 1.052 124 G CA -0.260 44.765 45.100 -0.124 0.000 0.737 124 G HN 0.136 8.642 8.290 -0.203 -0.338 0.485 125 S N 0.000 115.638 115.700 -0.104 0.000 2.498 125 S HA 0.000 4.431 4.470 -0.065 0.000 0.327 125 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 125 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 125 S HN 0.000 8.553 8.310 -0.128 -0.320 0.517