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 2kdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGRENLYFQ GHMCIQKVIE DKLSSALKPT FLELVDKSCG DATA SEQUENCE CGTSFDAVIV SNNFEDKKLL DRHRLVNTIL KEELQNIHAF SMKCHTPLEY DATA SEQUENCE DKLKSKGS 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 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 G N 0.680 109.482 108.800 0.003 0.000 2.563 2 G HA2 -0.064 3.896 3.960 0.000 0.000 0.068 2 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.068 2 G C -1.629 173.267 174.900 -0.006 0.000 1.001 2 G CA -0.142 44.957 45.100 -0.002 0.000 1.188 2 G HN 0.358 8.651 8.290 0.006 0.000 0.512 3 S N -0.097 115.596 115.700 -0.012 0.000 3.561 3 S HA -0.189 4.271 4.470 -0.016 0.000 0.318 3 S C -1.252 173.333 174.600 -0.026 0.000 1.181 3 S CA 0.191 58.384 58.200 -0.013 0.000 0.916 3 S CB 0.102 63.302 63.200 -0.001 0.000 0.966 3 S HN -0.142 8.160 8.310 -0.013 0.000 0.550 4 S N 0.551 116.219 115.700 -0.054 0.000 2.411 4 S HA 0.005 4.345 4.470 -0.218 0.000 0.294 4 S C -0.896 173.620 174.600 -0.140 0.000 1.115 4 S CA 0.195 58.294 58.200 -0.167 0.000 1.071 4 S CB 0.158 63.264 63.200 -0.157 0.000 0.967 4 S HN -0.311 7.944 8.310 -0.037 0.033 0.488 5 H N 8.121 126.991 119.070 -0.333 0.000 3.162 5 H HA 0.191 4.637 4.556 -0.184 0.000 0.309 5 H C -1.775 173.464 175.328 -0.149 0.000 1.156 5 H CA 0.018 55.948 56.048 -0.197 0.000 1.586 5 H CB 1.650 31.376 29.762 -0.060 0.000 1.740 5 H HN 0.223 8.374 8.280 -0.216 0.000 0.525 6 H N 4.584 123.560 119.070 -0.156 0.000 2.502 6 H HA 0.281 4.751 4.556 -0.143 0.000 0.327 6 H C 0.879 176.082 175.328 -0.207 0.000 1.099 6 H CA -1.172 54.769 56.048 -0.179 0.000 1.323 6 H CB 1.121 30.790 29.762 -0.155 0.000 1.450 6 H HN 0.198 8.290 8.280 -0.312 0.000 0.502 7 H N 4.434 123.524 119.070 0.032 0.000 2.923 7 H HA 0.011 4.553 4.556 -0.024 0.000 0.251 7 H C -1.105 174.242 175.328 0.032 0.000 1.741 7 H CA -1.688 54.372 56.048 0.021 0.000 1.387 7 H CB -1.799 27.999 29.762 0.059 0.000 1.740 7 H HN 0.374 8.460 8.280 -0.324 0.000 0.544 8 H N 4.151 123.189 119.070 -0.053 0.000 2.899 8 H HA -0.066 4.346 4.556 -0.240 0.000 0.303 8 H C -0.333 175.040 175.328 0.075 0.000 1.042 8 H CA 0.203 56.201 56.048 -0.082 0.000 1.479 8 H CB 0.689 30.432 29.762 -0.032 0.000 1.493 8 H HN -0.450 7.876 8.280 0.151 0.045 0.534 9 H N 6.030 124.950 119.070 -0.251 0.000 2.260 9 H HA -0.154 4.397 4.556 -0.008 0.000 0.304 9 H C -0.351 174.947 175.328 -0.050 0.000 1.059 9 H CA 1.449 57.433 56.048 -0.107 0.000 1.305 9 H CB 0.938 30.650 29.762 -0.084 0.000 1.388 9 H HN 0.316 8.210 8.280 -0.644 0.000 0.496 10 H N -3.170 115.775 119.070 -0.209 0.000 3.163 10 H HA 0.109 4.690 4.556 0.041 0.000 0.322 10 H C 0.382 175.662 175.328 -0.081 0.000 1.047 10 H CA -0.789 55.217 56.048 -0.070 0.000 1.418 10 H CB 1.891 31.656 29.762 0.004 0.000 2.016 10 H HN -0.333 7.785 8.280 -0.271 0.000 0.454 11 S N 7.981 123.699 115.700 0.030 0.000 2.359 11 S HA -0.334 4.347 4.470 0.352 0.000 0.223 11 S C -0.343 174.188 174.600 -0.116 0.000 1.039 11 S CA 2.762 61.044 58.200 0.138 0.000 1.042 11 S CB 0.342 63.649 63.200 0.177 0.000 0.915 11 S HN 0.743 9.176 8.310 0.205 0.000 0.439 12 S N -0.787 114.707 115.700 -0.343 0.000 3.706 12 S HA -0.302 4.000 4.470 -0.281 0.000 0.363 12 S C -0.667 173.882 174.600 -0.085 0.000 0.999 12 S CA 0.722 58.782 58.200 -0.232 0.000 1.143 12 S CB -1.115 61.993 63.200 -0.153 0.000 0.902 12 S HN -0.378 7.978 8.310 -0.605 -0.408 0.476 13 G N -1.807 106.960 108.800 -0.056 0.000 3.765 13 G HA2 -0.023 3.933 3.960 -0.008 0.000 0.153 13 G HA3 -0.023 3.936 3.960 -0.003 0.000 0.153 13 G C -0.509 174.396 174.900 0.009 0.000 1.286 13 G CA 0.756 45.850 45.100 -0.011 0.000 0.814 13 G HN 0.441 9.146 8.290 -0.076 -0.462 0.772 14 R N -0.847 119.666 120.500 0.021 0.000 2.175 14 R HA 0.126 4.492 4.340 0.044 0.000 0.202 14 R C 0.659 177.003 176.300 0.074 0.000 1.018 14 R CA 0.852 56.984 56.100 0.053 0.000 1.029 14 R CB 0.261 30.607 30.300 0.078 0.000 0.959 14 R HN -0.056 8.219 8.270 0.008 0.000 0.480 15 E N -1.407 118.835 120.200 0.070 0.000 2.403 15 E HA -0.069 4.371 4.350 0.150 0.000 0.187 15 E C 0.108 176.754 176.600 0.076 0.000 1.073 15 E CA 0.025 56.494 56.400 0.115 0.000 0.888 15 E CB -1.435 28.358 29.700 0.154 0.000 1.035 15 E HN 0.337 8.715 8.360 0.030 0.000 0.471 16 N N -1.789 116.932 118.700 0.035 0.000 2.571 16 N HA -0.209 4.562 4.740 0.052 0.000 0.189 16 N C 0.418 175.939 175.510 0.019 0.000 1.154 16 N CA 1.284 54.354 53.050 0.034 0.000 0.907 16 N CB -0.708 37.793 38.487 0.022 0.000 0.977 16 N HN -0.056 8.221 8.380 0.030 0.121 0.449 17 L N -2.233 118.954 121.223 -0.060 0.000 2.341 17 L HA -0.086 4.224 4.340 -0.051 0.000 0.214 17 L C 0.107 176.899 176.870 -0.131 0.000 1.115 17 L CA 1.012 55.763 54.840 -0.149 0.000 0.820 17 L CB -0.019 41.861 42.059 -0.298 0.000 0.944 17 L HN -0.431 7.655 8.230 -0.072 0.100 0.452 18 Y N -1.595 118.778 120.300 0.122 0.000 2.320 18 Y HA -0.043 4.595 4.550 0.146 0.000 0.334 18 Y C -0.060 175.899 175.900 0.099 0.000 1.055 18 Y CA -0.231 57.916 58.100 0.079 0.000 1.143 18 Y CB 0.464 38.900 38.460 -0.040 0.000 1.193 18 Y HN -0.770 7.484 8.280 0.014 0.034 0.477 19 F N -1.103 118.976 119.950 0.214 0.000 2.660 19 F HA 0.152 4.748 4.527 0.114 0.000 0.302 19 F C 0.200 176.076 175.800 0.126 0.000 1.103 19 F CA -1.452 56.628 58.000 0.133 0.000 1.340 19 F CB -0.077 38.981 39.000 0.097 0.000 1.048 19 F HN 0.169 8.674 8.300 0.341 0.000 0.551 20 Q N 0.709 120.327 119.800 -0.303 0.000 2.259 20 Q HA -0.033 4.107 4.340 -0.333 0.000 0.228 20 Q C 0.385 176.345 176.000 -0.066 0.000 0.909 20 Q CA -0.449 55.180 55.803 -0.289 0.000 0.948 20 Q CB -1.592 26.922 28.738 -0.374 0.000 1.041 20 Q HN -0.076 7.975 8.270 -0.197 0.100 0.445 21 G N -3.241 105.583 108.800 0.039 0.000 2.920 21 G HA2 -0.156 3.819 3.960 0.024 0.000 0.208 21 G HA3 -0.156 3.853 3.960 0.082 0.000 0.208 21 G C -0.366 174.578 174.900 0.073 0.000 1.159 21 G CA -0.410 44.725 45.100 0.058 0.000 0.784 21 G HN -0.825 7.386 8.290 0.081 0.127 0.535 22 H N 1.583 120.661 119.070 0.014 0.000 2.722 22 H HA -0.052 4.522 4.556 0.030 0.000 0.328 22 H C -0.453 174.872 175.328 -0.004 0.000 1.067 22 H CA -0.072 55.990 56.048 0.023 0.000 1.447 22 H CB 0.749 30.545 29.762 0.056 0.000 1.469 22 H HN -0.777 7.536 8.280 0.182 0.077 0.544 23 M N 4.854 124.212 119.600 -0.402 0.000 2.303 23 M HA -0.063 4.333 4.480 -0.141 0.000 0.350 23 M C -0.676 175.548 176.300 -0.127 0.000 1.518 23 M CA 0.195 55.354 55.300 -0.235 0.000 1.070 23 M CB -1.300 31.156 32.600 -0.241 0.000 1.910 23 M HN 0.209 8.101 8.290 -0.662 0.000 0.458 24 C N 3.900 123.168 119.300 -0.054 0.000 3.306 24 C HA 0.205 4.671 4.460 0.010 0.000 0.335 24 C C 0.531 175.499 174.990 -0.036 0.000 1.382 24 C CA -0.842 58.174 59.018 -0.003 0.000 1.254 24 C CB 2.534 30.308 27.740 0.057 0.000 1.555 24 C HN -0.514 7.672 8.230 -0.073 0.000 0.463 25 I N 2.982 123.543 120.570 -0.015 0.000 2.264 25 I HA -0.353 3.788 4.170 -0.048 0.000 0.248 25 I C 0.360 176.411 176.117 -0.110 0.000 1.111 25 I CA 2.531 63.809 61.300 -0.036 0.000 1.382 25 I CB 0.468 38.480 38.000 0.020 0.000 1.060 25 I HN 0.338 8.559 8.210 0.018 0.000 0.418 26 Q N -0.972 118.751 119.800 -0.128 0.000 2.079 26 Q HA -0.370 3.668 4.340 -0.503 0.000 0.200 26 Q C 2.062 177.905 176.000 -0.261 0.000 0.974 26 Q CA 3.655 59.276 55.803 -0.303 0.000 0.840 26 Q CB -0.350 28.238 28.738 -0.251 0.000 0.898 26 Q HN -0.357 7.870 8.270 -0.047 0.015 0.430 27 K N -1.475 118.825 120.400 -0.167 0.000 2.057 27 K HA -0.230 3.990 4.320 -0.165 0.000 0.207 27 K C 2.451 178.957 176.600 -0.156 0.000 1.049 27 K CA 2.787 58.985 56.287 -0.149 0.000 0.931 27 K CB -0.722 31.717 32.500 -0.102 0.000 0.714 27 K HN -0.650 7.432 8.250 -0.121 0.095 0.440 28 V N -0.026 119.801 119.914 -0.145 0.000 2.237 28 V HA -0.446 3.599 4.120 -0.125 0.000 0.245 28 V C 2.057 178.047 176.094 -0.173 0.000 1.046 28 V CA 4.606 66.823 62.300 -0.138 0.000 1.007 28 V CB -0.226 31.529 31.823 -0.113 0.000 0.638 28 V HN -0.420 7.679 8.190 -0.133 0.011 0.445 29 I N -0.322 120.119 120.570 -0.215 0.000 2.163 29 I HA -0.412 3.833 4.170 -0.243 -0.222 0.243 29 I C 2.061 178.010 176.117 -0.281 0.000 1.085 29 I CA 3.502 64.638 61.300 -0.273 0.000 1.347 29 I CB -0.431 37.355 38.000 -0.356 0.000 1.044 29 I HN -0.578 7.504 8.210 -0.213 0.000 0.408 30 E N -0.270 119.764 120.200 -0.277 0.000 2.038 30 E HA -0.492 3.715 4.350 -0.239 0.000 0.195 30 E C 2.233 178.711 176.600 -0.203 0.000 1.000 30 E CA 3.852 60.107 56.400 -0.241 0.000 0.803 30 E CB -0.253 29.299 29.700 -0.246 0.000 0.750 30 E HN -0.172 8.014 8.360 -0.291 0.000 0.448 31 D N -0.937 119.349 120.400 -0.191 0.000 2.178 31 D HA -0.228 4.282 4.640 -0.218 0.000 0.202 31 D C 2.281 178.478 176.300 -0.172 0.000 0.974 31 D CA 3.218 57.105 54.000 -0.188 0.000 0.841 31 D CB 0.126 40.828 40.800 -0.164 0.000 0.953 31 D HN -0.321 7.937 8.370 -0.188 0.000 0.478 32 K N -0.607 119.696 120.400 -0.162 0.000 1.985 32 K HA -0.302 3.943 4.320 -0.124 0.000 0.210 32 K C 2.623 179.147 176.600 -0.127 0.000 1.047 32 K CA 3.625 59.828 56.287 -0.140 0.000 0.932 32 K CB 0.153 32.565 32.500 -0.146 0.000 0.716 32 K HN -0.340 7.703 8.250 -0.174 0.103 0.439 33 L N -5.234 115.902 121.223 -0.146 0.000 2.217 33 L HA -0.163 4.127 4.340 -0.082 0.000 0.211 33 L C 1.636 178.466 176.870 -0.066 0.000 1.107 33 L CA 2.961 57.738 54.840 -0.106 0.000 0.783 33 L CB -1.101 40.875 42.059 -0.139 0.000 0.919 33 L HN -0.468 7.702 8.230 -0.184 -0.051 0.442 34 S N 0.037 115.675 115.700 -0.102 0.000 2.383 34 S HA -0.390 4.052 4.470 -0.048 0.000 0.227 34 S C 2.077 176.632 174.600 -0.076 0.000 1.026 34 S CA 3.766 61.910 58.200 -0.093 0.000 0.981 34 S CB -0.412 62.689 63.200 -0.164 0.000 0.818 34 S HN 0.032 8.239 8.310 -0.137 0.021 0.472 35 S N 0.803 116.441 115.700 -0.103 0.000 2.423 35 S HA -0.263 4.160 4.470 -0.078 0.000 0.231 35 S C 1.198 175.787 174.600 -0.019 0.000 1.014 35 S CA 4.128 62.283 58.200 -0.076 0.000 0.965 35 S CB -0.191 62.952 63.200 -0.097 0.000 0.785 35 S HN -0.120 8.116 8.310 -0.125 0.000 0.495 36 A N 1.366 124.178 122.820 -0.014 0.000 1.871 36 A HA 0.118 4.442 4.320 0.007 0.000 0.211 36 A C 1.869 179.487 177.584 0.055 0.000 1.207 36 A CA 2.513 54.556 52.037 0.011 0.000 0.620 36 A CB -0.248 18.748 19.000 -0.006 0.000 0.860 36 A HN -0.740 7.242 8.150 -0.032 0.150 0.450 37 L N -5.073 116.205 121.223 0.091 0.000 2.446 37 L HA -0.076 4.361 4.340 0.162 0.000 0.219 37 L C -0.231 176.755 176.870 0.193 0.000 1.116 37 L CA -0.219 54.734 54.840 0.189 0.000 0.844 37 L CB 0.353 42.611 42.059 0.332 0.000 0.970 37 L HN -0.184 8.085 8.230 0.066 0.000 0.457 38 K N -4.363 116.112 120.400 0.126 0.000 4.856 38 K HA -0.285 4.267 4.320 0.104 -0.170 0.306 38 K C -2.521 174.169 176.600 0.151 0.000 0.895 38 K CA -0.268 56.099 56.287 0.133 0.000 0.963 38 K CB -1.818 30.774 32.500 0.152 0.000 1.737 38 K HN -0.515 7.745 8.250 0.084 0.041 0.424 39 P HA 0.206 4.768 4.420 0.107 -0.078 0.293 39 P C -0.357 177.010 177.300 0.112 0.000 1.300 39 P CA -0.988 62.165 63.100 0.088 0.000 0.792 39 P CB 0.722 32.429 31.700 0.011 0.000 0.925 40 T N -0.354 114.276 114.554 0.127 0.000 2.881 40 T HA -0.305 4.141 4.350 0.160 0.000 0.270 40 T C 0.093 174.910 174.700 0.195 0.000 1.068 40 T CA 2.040 64.229 62.100 0.149 0.000 1.131 40 T CB 0.396 69.340 68.868 0.126 0.000 0.871 40 T HN 0.137 8.450 8.240 0.121 0.000 0.479 41 F N 0.032 119.947 119.950 -0.059 0.000 2.591 41 F HA 0.234 4.756 4.527 -0.009 0.000 0.309 41 F C -2.669 173.066 175.800 -0.109 0.000 1.098 41 F CA -0.404 57.523 58.000 -0.122 0.000 0.937 41 F CB 3.770 42.500 39.000 -0.450 0.000 1.250 41 F HN -0.638 7.709 8.300 0.127 0.030 0.447 42 L N 6.066 126.772 121.223 -0.861 0.000 2.482 42 L HA 0.561 4.822 4.340 -0.422 -0.175 0.269 42 L C -2.258 174.090 176.870 -0.869 0.000 0.967 42 L CA -0.821 53.640 54.840 -0.631 0.000 0.851 42 L CB 2.858 44.715 42.059 -0.338 0.000 1.242 42 L HN -0.073 7.488 8.230 -1.115 0.000 0.404 43 E N 7.333 127.188 120.200 -0.576 0.000 2.166 43 E HA 0.351 4.410 4.350 -0.486 0.000 0.275 43 E C -1.926 174.553 176.600 -0.202 0.000 0.941 43 E CA -1.841 54.356 56.400 -0.339 0.000 0.784 43 E CB 2.565 32.294 29.700 0.048 0.000 1.115 43 E HN 0.634 8.777 8.360 -0.362 0.000 0.399 44 L N 6.193 127.290 121.223 -0.210 0.000 2.319 44 L HA 0.260 4.691 4.340 -0.047 -0.118 0.281 44 L C -0.638 176.236 176.870 0.006 0.000 1.005 44 L CA -0.595 54.192 54.840 -0.087 0.000 0.828 44 L CB 1.208 43.191 42.059 -0.126 0.000 1.227 44 L HN 0.379 8.429 8.230 -0.300 0.000 0.415 45 V N 5.110 125.052 119.914 0.046 0.000 2.680 45 V HA 0.223 4.380 4.120 0.062 0.000 0.309 45 V C -1.660 174.463 176.094 0.049 0.000 1.052 45 V CA -1.813 60.519 62.300 0.053 0.000 0.908 45 V CB 4.113 35.958 31.823 0.037 0.000 1.001 45 V HN 0.566 8.774 8.190 0.030 0.000 0.431 46 D N 5.543 125.954 120.400 0.017 0.000 2.358 46 D HA -0.001 4.707 4.640 -0.136 -0.149 0.258 46 D C -0.148 176.111 176.300 -0.068 0.000 1.223 46 D CA 0.804 54.763 54.000 -0.068 0.000 0.886 46 D CB 0.165 40.917 40.800 -0.080 0.000 1.120 46 D HN 0.248 8.637 8.370 0.032 0.000 0.482 47 K N 7.786 128.129 120.400 -0.095 0.000 2.753 47 K HA 0.223 4.508 4.320 -0.057 0.000 0.185 47 K C -1.361 175.188 176.600 -0.086 0.000 1.071 47 K CA -1.657 54.586 56.287 -0.073 0.000 0.999 47 K CB 0.338 32.802 32.500 -0.059 0.000 1.244 47 K HN 0.018 8.190 8.250 -0.130 0.000 0.594 48 S N 2.205 117.848 115.700 -0.094 0.000 2.516 48 S HA -0.101 4.373 4.470 -0.115 -0.074 0.282 48 S C 0.190 174.760 174.600 -0.049 0.000 1.286 48 S CA 0.864 59.007 58.200 -0.094 0.000 1.066 48 S CB -0.201 62.936 63.200 -0.106 0.000 0.884 48 S HN 0.245 8.501 8.310 -0.089 0.000 0.491 49 C N 5.880 125.171 119.300 -0.014 0.000 2.432 49 C HA -0.264 4.205 4.460 0.015 0.000 0.282 49 C C 0.566 175.559 174.990 0.005 0.000 1.388 49 C CA 1.068 60.102 59.018 0.028 0.000 1.777 49 C CB 0.318 28.133 27.740 0.124 0.000 1.882 49 C HN 0.535 8.760 8.230 -0.007 0.000 0.520 50 G N -0.678 108.096 108.800 -0.043 0.000 3.134 50 G HA2 -0.261 3.667 3.960 -0.052 0.000 0.195 50 G HA3 -0.261 3.681 3.960 -0.030 0.000 0.195 50 G C -1.444 173.386 174.900 -0.117 0.000 1.054 50 G CA -0.197 44.869 45.100 -0.057 0.000 0.828 50 G HN 0.122 8.331 8.290 -0.068 0.041 0.462 51 C N 3.879 123.045 119.300 -0.222 0.000 2.206 51 C HA 0.120 4.439 4.460 -0.234 0.000 0.324 51 C C -0.098 174.584 174.990 -0.513 0.000 1.120 51 C CA -0.488 58.298 59.018 -0.385 0.000 1.546 51 C CB -0.413 27.027 27.740 -0.500 0.000 2.023 51 C HN 0.021 8.135 8.230 -0.195 0.000 0.448 52 G N 7.131 115.767 108.800 -0.273 0.000 2.828 52 G HA2 -0.280 3.592 3.960 -0.147 0.000 0.463 52 G HA3 -0.280 3.548 3.960 -0.220 0.000 0.463 52 G C -1.272 173.518 174.900 -0.183 0.000 1.394 52 G CA -0.702 44.274 45.100 -0.206 0.000 0.862 52 G HN -0.177 7.993 8.290 -0.199 0.000 0.540 53 T N 2.287 116.740 114.554 -0.167 0.000 2.916 53 T HA -0.121 4.079 4.350 -0.250 0.000 0.303 53 T C -0.568 173.948 174.700 -0.307 0.000 1.025 53 T CA 1.420 63.362 62.100 -0.263 0.000 1.142 53 T CB 0.683 69.365 68.868 -0.310 0.000 0.947 53 T HN 0.016 8.177 8.240 -0.131 0.000 0.544 54 S N 3.961 119.430 115.700 -0.385 0.000 2.549 54 S HA 0.279 4.647 4.470 -0.170 0.000 0.280 54 S C -1.721 172.634 174.600 -0.409 0.000 1.109 54 S CA -0.769 57.268 58.200 -0.272 0.000 0.905 54 S CB 3.545 66.705 63.200 -0.067 0.000 1.081 54 S HN -0.093 8.138 8.310 -0.381 -0.150 0.477 55 F N 1.906 121.889 119.950 0.055 0.000 2.458 55 F HA 0.277 4.912 4.527 -0.013 -0.116 0.336 55 F C -1.375 174.283 175.800 -0.237 0.000 1.114 55 F CA -0.599 57.402 58.000 0.001 0.000 0.987 55 F CB 3.077 42.190 39.000 0.189 0.000 1.130 55 F HN -0.011 8.422 8.300 0.223 0.000 0.458 56 D N 3.656 124.022 120.400 -0.057 0.000 2.453 56 D HA 0.582 5.195 4.640 -0.403 -0.215 0.238 56 D C -1.888 174.302 176.300 -0.184 0.000 1.088 56 D CA -0.947 52.924 54.000 -0.215 0.000 0.854 56 D CB 2.933 43.661 40.800 -0.119 0.000 1.076 56 D HN 0.771 9.166 8.370 0.042 0.000 0.533 57 A N 6.524 129.146 122.820 -0.331 0.000 2.287 57 A HA 0.983 5.489 4.320 -0.099 -0.244 0.317 57 A C -1.465 176.043 177.584 -0.127 0.000 1.220 57 A CA -2.219 49.719 52.037 -0.165 0.000 0.835 57 A CB 2.971 21.952 19.000 -0.032 0.000 1.180 57 A HN 1.059 8.740 8.150 -0.608 0.103 0.500 58 V N 7.228 127.104 119.914 -0.064 0.000 2.385 58 V HA 0.135 4.375 4.120 -0.031 -0.138 0.269 58 V C -0.579 175.497 176.094 -0.031 0.000 1.043 58 V CA 0.286 62.581 62.300 -0.007 0.000 0.906 58 V CB 0.457 32.346 31.823 0.111 0.000 0.995 58 V HN 0.464 8.523 8.190 -0.056 0.097 0.467 59 I N 4.653 125.181 120.570 -0.070 0.000 2.488 59 I HA 0.640 4.743 4.170 -0.110 0.000 0.299 59 I C -1.541 174.544 176.117 -0.053 0.000 0.984 59 I CA -1.893 59.336 61.300 -0.118 0.000 1.250 59 I CB 2.393 40.235 38.000 -0.264 0.000 1.389 59 I HN 0.900 8.948 8.210 -0.091 0.107 0.488 60 V N 6.301 126.201 119.914 -0.024 0.000 2.385 60 V HA 0.499 4.787 4.120 0.053 -0.137 0.277 60 V C -1.659 174.464 176.094 0.048 0.000 1.012 60 V CA -0.708 61.609 62.300 0.029 0.000 0.832 60 V CB 1.449 33.266 31.823 -0.010 0.000 1.028 60 V HN 0.270 8.436 8.190 -0.040 0.000 0.436 61 S N 4.556 120.293 115.700 0.062 0.000 2.548 61 S HA 0.482 5.039 4.470 0.145 0.000 0.276 61 S C 0.057 174.797 174.600 0.234 0.000 1.129 61 S CA -2.364 55.931 58.200 0.157 0.000 0.931 61 S CB 1.865 65.192 63.200 0.213 0.000 1.068 61 S HN 0.033 8.365 8.310 0.036 0.000 0.480 62 N N 7.696 126.519 118.700 0.206 0.000 2.453 62 N HA -0.234 4.612 4.740 0.178 0.000 0.183 62 N C 1.604 177.246 175.510 0.220 0.000 1.041 62 N CA 2.619 55.784 53.050 0.191 0.000 0.900 62 N CB -0.095 38.481 38.487 0.149 0.000 0.961 62 N HN 0.641 9.128 8.380 0.178 0.000 0.443 63 N N 0.759 119.627 118.700 0.279 0.000 2.364 63 N HA -0.259 4.553 4.740 0.121 0.000 0.183 63 N C 0.185 175.731 175.510 0.060 0.000 1.022 63 N CA 2.441 55.598 53.050 0.178 0.000 0.883 63 N CB 0.077 38.671 38.487 0.179 0.000 0.965 63 N HN -0.310 8.209 8.380 0.317 0.051 0.438 64 F N -6.341 113.652 119.950 0.072 0.000 2.721 64 F HA 0.118 4.680 4.527 0.058 0.000 0.301 64 F C 1.104 176.941 175.800 0.063 0.000 1.096 64 F CA -0.068 57.971 58.000 0.065 0.000 1.308 64 F CB 0.571 39.611 39.000 0.068 0.000 1.086 64 F HN -0.691 7.903 8.300 0.584 0.056 0.587 65 E N -0.004 120.327 120.200 0.218 0.000 2.435 65 E HA -0.142 4.304 4.350 0.159 0.000 0.195 65 E C 0.379 177.034 176.600 0.091 0.000 1.029 65 E CA 1.999 58.488 56.400 0.148 0.000 0.865 65 E CB -0.679 29.100 29.700 0.131 0.000 0.833 65 E HN -0.395 7.920 8.360 0.223 0.179 0.510 66 D N -2.006 118.432 120.400 0.064 0.000 2.363 66 D HA -0.148 4.506 4.640 0.025 0.000 0.220 66 D C -0.425 175.887 176.300 0.019 0.000 0.994 66 D CA 0.250 54.265 54.000 0.024 0.000 0.890 66 D CB 0.076 40.872 40.800 -0.007 0.000 0.906 66 D HN -0.276 8.079 8.370 0.071 0.058 0.530 67 K N -5.361 115.063 120.400 0.039 0.000 3.341 67 K HA -0.417 3.942 4.320 0.065 0.000 0.305 67 K C -1.048 175.559 176.600 0.012 0.000 1.270 67 K CA 0.850 57.160 56.287 0.039 0.000 0.897 67 K CB -2.990 29.531 32.500 0.036 0.000 1.264 67 K HN -0.587 7.528 8.250 0.064 0.173 0.468 68 K N -0.361 120.028 120.400 -0.017 0.000 2.079 68 K HA -0.092 4.215 4.320 -0.022 0.000 0.255 68 K C 0.264 176.848 176.600 -0.028 0.000 1.114 68 K CA -0.473 55.793 56.287 -0.035 0.000 1.056 68 K CB -1.965 30.493 32.500 -0.069 0.000 1.176 68 K HN -0.142 8.033 8.250 -0.026 0.060 0.353 69 L N 4.590 125.812 121.223 -0.002 0.000 1.976 69 L HA -0.254 4.108 4.340 0.036 0.000 0.209 69 L C 0.716 177.601 176.870 0.025 0.000 1.071 69 L CA 3.766 58.614 54.840 0.014 0.000 0.746 69 L CB -0.555 41.503 42.059 -0.000 0.000 0.890 69 L HN -0.047 8.182 8.230 -0.002 0.000 0.432 70 L N -5.769 115.460 121.223 0.011 0.000 2.141 70 L HA -0.211 4.164 4.340 0.059 0.000 0.209 70 L C 1.584 178.491 176.870 0.061 0.000 1.094 70 L CA 2.780 57.645 54.840 0.041 0.000 0.763 70 L CB -2.331 39.737 42.059 0.016 0.000 0.908 70 L HN -0.164 8.064 8.230 -0.003 0.000 0.437 71 D N -0.326 120.076 120.400 0.004 0.000 2.123 71 D HA -0.192 4.439 4.640 -0.014 0.000 0.200 71 D C 2.044 178.302 176.300 -0.070 0.000 0.976 71 D CA 3.835 57.817 54.000 -0.031 0.000 0.831 71 D CB -0.069 40.697 40.800 -0.057 0.000 0.974 71 D HN 0.136 8.472 8.370 -0.009 0.028 0.469 72 R N -1.601 118.829 120.500 -0.117 0.000 2.115 72 R HA -0.306 3.829 4.340 -0.343 0.000 0.230 72 R C 2.117 178.412 176.300 -0.010 0.000 1.111 72 R CA 3.069 59.029 56.100 -0.232 0.000 0.976 72 R CB -0.501 29.526 30.300 -0.455 0.000 0.870 72 R HN -0.058 8.049 8.270 -0.096 0.106 0.445 73 H N 2.101 121.157 119.070 -0.023 0.000 2.326 73 H HA -0.239 4.352 4.556 0.060 0.000 0.301 73 H C 1.855 177.189 175.328 0.010 0.000 1.081 73 H CA 4.176 60.237 56.048 0.022 0.000 1.334 73 H CB 0.354 30.128 29.762 0.020 0.000 1.385 73 H HN -0.087 8.192 8.280 0.148 0.090 0.504 74 R N -1.260 119.242 120.500 0.003 0.000 2.081 74 R HA -0.320 3.947 4.340 -0.121 0.000 0.235 74 R C 2.349 178.602 176.300 -0.078 0.000 1.131 74 R CA 3.232 59.296 56.100 -0.060 0.000 0.960 74 R CB -0.591 29.710 30.300 0.001 0.000 0.856 74 R HN 0.040 8.369 8.270 0.099 0.000 0.436 75 L N -0.152 121.035 121.223 -0.060 0.000 1.994 75 L HA -0.189 4.123 4.340 -0.048 0.000 0.208 75 L C 2.238 179.085 176.870 -0.038 0.000 1.071 75 L CA 2.761 57.569 54.840 -0.053 0.000 0.745 75 L CB -0.918 41.100 42.059 -0.069 0.000 0.892 75 L HN -0.120 8.078 8.230 -0.053 0.000 0.431 76 V N -0.525 119.379 119.914 -0.016 0.000 2.287 76 V HA -0.688 3.464 4.120 0.054 0.000 0.248 76 V C 1.722 177.785 176.094 -0.051 0.000 1.053 76 V CA 5.050 67.362 62.300 0.021 0.000 1.027 76 V CB -0.365 31.520 31.823 0.102 0.000 0.646 76 V HN 0.257 8.437 8.190 -0.017 0.000 0.447 77 N N -1.500 117.122 118.700 -0.130 0.000 2.309 77 N HA -0.282 4.390 4.740 -0.114 0.000 0.182 77 N C 2.566 178.019 175.510 -0.096 0.000 1.018 77 N CA 2.944 55.907 53.050 -0.145 0.000 0.876 77 N CB -0.073 38.264 38.487 -0.251 0.000 0.972 77 N HN 0.027 8.299 8.380 -0.180 0.000 0.434 78 T N 3.015 117.520 114.554 -0.082 0.000 2.777 78 T HA -0.287 4.027 4.350 -0.060 0.000 0.266 78 T C 1.520 176.184 174.700 -0.061 0.000 1.040 78 T CA 4.410 66.473 62.100 -0.062 0.000 1.141 78 T CB -0.058 68.779 68.868 -0.051 0.000 0.868 78 T HN -0.416 7.649 8.240 -0.086 0.124 0.444 79 I N 0.760 121.292 120.570 -0.062 0.000 2.400 79 I HA -0.240 3.888 4.170 -0.070 0.000 0.248 79 I C 1.384 177.443 176.117 -0.097 0.000 1.109 79 I CA 2.284 63.541 61.300 -0.073 0.000 1.425 79 I CB 0.031 37.990 38.000 -0.067 0.000 1.094 79 I HN -0.500 7.677 8.210 -0.056 0.000 0.425 80 L N -1.840 119.324 121.223 -0.098 0.000 2.622 80 L HA -0.247 3.989 4.340 -0.174 0.000 0.233 80 L C 1.640 178.456 176.870 -0.089 0.000 1.156 80 L CA 1.828 56.595 54.840 -0.122 0.000 0.866 80 L CB -1.400 40.599 42.059 -0.100 0.000 0.980 80 L HN 0.381 8.564 8.230 -0.079 0.000 0.448 81 K N 1.017 121.373 120.400 -0.075 0.000 1.987 81 K HA -0.407 3.881 4.320 -0.052 0.000 0.216 81 K C 1.759 178.323 176.600 -0.060 0.000 1.051 81 K CA 2.946 59.197 56.287 -0.060 0.000 0.942 81 K CB -0.615 31.853 32.500 -0.054 0.000 0.722 81 K HN -0.314 7.723 8.250 -0.075 0.168 0.444 82 E N -2.420 117.740 120.200 -0.067 0.000 2.158 82 E HA -0.197 4.122 4.350 -0.052 0.000 0.191 82 E C 2.773 179.324 176.600 -0.081 0.000 0.982 82 E CA 2.193 58.554 56.400 -0.065 0.000 0.823 82 E CB -0.117 29.544 29.700 -0.064 0.000 0.766 82 E HN -0.372 7.946 8.360 -0.070 0.000 0.468 83 E N 1.250 121.381 120.200 -0.114 0.000 2.033 83 E HA -0.281 3.971 4.350 -0.164 0.000 0.199 83 E C 2.370 178.890 176.600 -0.133 0.000 1.011 83 E CA 2.806 59.108 56.400 -0.164 0.000 0.815 83 E CB -0.288 29.263 29.700 -0.249 0.000 0.755 83 E HN -0.596 7.613 8.360 -0.114 0.083 0.451 84 L N -2.589 118.573 121.223 -0.103 0.000 2.129 84 L HA -0.363 3.967 4.340 -0.016 0.000 0.212 84 L C 2.597 179.458 176.870 -0.016 0.000 1.087 84 L CA 2.539 57.356 54.840 -0.038 0.000 0.757 84 L CB -0.653 41.396 42.059 -0.017 0.000 0.896 84 L HN -0.036 8.009 8.230 -0.113 0.117 0.434 85 Q N -2.266 117.516 119.800 -0.030 0.000 2.308 85 Q HA -0.219 4.114 4.340 -0.012 0.000 0.209 85 Q C 1.346 177.348 176.000 0.003 0.000 0.985 85 Q CA 2.118 57.912 55.803 -0.016 0.000 0.881 85 Q CB -0.688 28.036 28.738 -0.024 0.000 0.917 85 Q HN -0.296 7.795 8.270 -0.046 0.151 0.443 86 N N -3.189 115.512 118.700 0.003 0.000 2.236 86 N HA 0.077 4.837 4.740 0.034 0.000 0.196 86 N C -0.739 174.826 175.510 0.093 0.000 1.114 86 N CA 1.133 54.201 53.050 0.030 0.000 0.859 86 N CB 1.879 40.365 38.487 -0.002 0.000 0.982 86 N HN -0.317 7.889 8.380 -0.020 0.162 0.493 87 I N -1.889 118.744 120.570 0.105 0.000 2.545 87 I HA 0.098 4.416 4.170 0.247 0.000 0.292 87 I C -1.095 175.120 176.117 0.163 0.000 1.040 87 I CA -1.151 60.267 61.300 0.197 0.000 1.068 87 I CB 2.120 40.284 38.000 0.273 0.000 1.251 87 I HN -0.277 7.771 8.210 0.061 0.199 0.424 88 H N 7.818 126.941 119.070 0.087 0.000 2.363 88 H HA -0.234 4.349 4.556 0.044 0.000 0.301 88 H C -0.763 174.604 175.328 0.064 0.000 1.074 88 H CA 2.284 58.363 56.048 0.052 0.000 1.354 88 H CB 1.078 30.851 29.762 0.018 0.000 1.397 88 H HN 0.503 8.943 8.280 0.266 0.000 0.516 89 A N -3.251 119.678 122.820 0.180 0.000 2.509 89 A HA 0.213 4.586 4.320 0.088 0.000 0.282 89 A C -2.706 175.001 177.584 0.205 0.000 1.054 89 A CA -0.134 51.983 52.037 0.134 0.000 0.820 89 A CB 1.262 20.330 19.000 0.113 0.000 1.333 89 A HN -0.166 8.126 8.150 0.236 0.000 0.409 90 F N 5.098 125.092 119.950 0.072 0.000 2.404 90 F HA 0.675 5.462 4.527 0.140 -0.176 0.354 90 F C -1.033 174.800 175.800 0.055 0.000 1.122 90 F CA -1.254 56.801 58.000 0.092 0.000 1.080 90 F CB 1.681 40.729 39.000 0.081 0.000 1.131 90 F HN 0.109 8.583 8.300 0.291 0.000 0.471 91 S N 8.220 123.611 115.700 -0.516 0.000 2.537 91 S HA 0.471 4.819 4.470 -0.203 0.000 0.301 91 S C -1.717 172.498 174.600 -0.642 0.000 1.092 91 S CA -0.917 57.047 58.200 -0.393 0.000 1.048 91 S CB 2.360 65.433 63.200 -0.212 0.000 1.053 91 S HN 0.982 8.945 8.310 -0.577 0.000 0.501 92 M N -0.162 119.243 119.600 -0.326 0.000 2.446 92 M HA 0.805 5.292 4.480 -0.342 -0.212 0.294 92 M C -1.355 174.857 176.300 -0.147 0.000 1.158 92 M CA -2.123 53.028 55.300 -0.248 0.000 0.899 92 M CB 3.823 36.382 32.600 -0.069 0.000 1.687 92 M HN 0.141 8.322 8.290 -0.182 0.000 0.455 93 K N 4.142 124.458 120.400 -0.141 0.000 2.316 93 K HA 0.456 4.686 4.320 -0.149 0.000 0.267 93 K C -1.148 175.336 176.600 -0.194 0.000 1.025 93 K CA -1.557 54.644 56.287 -0.145 0.000 0.896 93 K CB 0.964 33.413 32.500 -0.086 0.000 1.124 93 K HN 0.880 8.932 8.250 -0.142 0.113 0.451 94 C N 5.581 124.733 119.300 -0.247 0.000 2.464 94 C HA 0.441 4.692 4.460 -0.348 0.000 0.370 94 C C -0.449 174.362 174.990 -0.297 0.000 1.267 94 C CA -1.450 57.401 59.018 -0.279 0.000 1.781 94 C CB 0.140 27.783 27.740 -0.162 0.000 2.431 94 C HN 0.670 8.770 8.230 -0.216 0.000 0.556 95 H N 6.149 125.164 119.070 -0.092 0.000 2.977 95 H HA 0.268 4.841 4.556 0.027 0.000 0.350 95 H C -0.715 174.621 175.328 0.013 0.000 1.238 95 H CA -1.133 54.914 56.048 -0.000 0.000 1.124 95 H CB 4.607 34.396 29.762 0.045 0.000 1.866 95 H HN -0.080 8.132 8.280 -0.113 0.000 0.550 96 T N -3.337 111.361 114.554 0.239 0.000 2.950 96 T HA 0.577 5.019 4.350 0.152 0.000 0.288 96 T C -1.156 173.640 174.700 0.160 0.000 1.035 96 T CA -3.696 58.505 62.100 0.169 0.000 1.028 96 T CB 0.615 69.579 68.868 0.160 0.000 1.109 96 T HN 0.177 8.587 8.240 0.282 0.000 0.514 97 P HA -0.062 4.520 4.420 0.271 0.000 0.222 97 P C 1.215 178.595 177.300 0.133 0.000 1.147 97 P CA 2.193 65.402 63.100 0.182 0.000 0.790 97 P CB -0.099 31.686 31.700 0.142 0.000 0.780 98 L N -3.817 117.462 121.223 0.093 0.000 2.027 98 L HA -0.174 4.187 4.340 0.035 0.000 0.206 98 L C 2.235 179.114 176.870 0.016 0.000 1.074 98 L CA 3.067 57.936 54.840 0.049 0.000 0.745 98 L CB -1.080 41.009 42.059 0.051 0.000 0.898 98 L HN -0.003 8.252 8.230 0.104 0.038 0.433 99 E N -2.574 117.635 120.200 0.016 0.000 2.158 99 E HA -0.351 3.958 4.350 -0.070 0.000 0.191 99 E C 2.324 178.865 176.600 -0.098 0.000 0.982 99 E CA 2.515 58.871 56.400 -0.072 0.000 0.823 99 E CB 0.130 29.742 29.700 -0.147 0.000 0.766 99 E HN -0.716 7.677 8.360 0.055 0.000 0.468 100 Y N 0.874 121.085 120.300 -0.147 0.000 2.200 100 Y HA -0.416 4.020 4.550 -0.191 0.000 0.290 100 Y C 1.093 176.904 175.900 -0.148 0.000 1.137 100 Y CA 2.676 60.682 58.100 -0.156 0.000 1.163 100 Y CB 0.172 38.561 38.460 -0.117 0.000 0.988 100 Y HN 0.249 8.608 8.280 0.131 0.000 0.518 101 D N -1.279 118.990 120.400 -0.218 0.000 2.149 101 D HA -0.390 3.997 4.640 -0.421 0.000 0.198 101 D C 2.101 178.247 176.300 -0.256 0.000 0.990 101 D CA 3.358 57.194 54.000 -0.275 0.000 0.839 101 D CB 0.004 40.738 40.800 -0.110 0.000 0.948 101 D HN 0.011 8.259 8.370 -0.018 0.111 0.460 102 K N -0.969 119.322 120.400 -0.182 0.000 2.032 102 K HA -0.335 3.913 4.320 -0.121 0.000 0.209 102 K C 2.247 178.740 176.600 -0.178 0.000 1.048 102 K CA 3.689 59.888 56.287 -0.146 0.000 0.927 102 K CB -0.124 32.312 32.500 -0.107 0.000 0.712 102 K HN -0.731 7.331 8.250 -0.146 0.100 0.441 103 L N -4.002 117.085 121.223 -0.226 0.000 2.056 103 L HA -0.272 3.985 4.340 -0.139 0.000 0.207 103 L C 2.458 179.176 176.870 -0.254 0.000 1.078 103 L CA 2.677 57.394 54.840 -0.206 0.000 0.749 103 L CB -0.407 41.545 42.059 -0.177 0.000 0.901 103 L HN -0.694 7.305 8.230 -0.246 0.084 0.433 104 K N -2.363 117.781 120.400 -0.425 0.000 2.098 104 K HA -0.156 3.982 4.320 -0.304 0.000 0.203 104 K C 1.708 178.155 176.600 -0.256 0.000 1.051 104 K CA 2.470 58.512 56.287 -0.407 0.000 0.957 104 K CB -0.054 32.026 32.500 -0.700 0.000 0.738 104 K HN -0.130 7.784 8.250 -0.559 0.000 0.447 105 S N -0.140 115.417 115.700 -0.237 0.000 2.356 105 S HA -0.109 4.275 4.470 -0.142 0.000 0.219 105 S C 1.256 175.789 174.600 -0.113 0.000 1.036 105 S CA 2.639 60.746 58.200 -0.155 0.000 0.965 105 S CB 0.652 63.768 63.200 -0.139 0.000 0.864 105 S HN 0.173 8.211 8.310 -0.280 0.105 0.471 106 K N -2.366 117.969 120.400 -0.109 0.000 2.353 106 K HA 0.292 4.571 4.320 -0.068 0.000 0.206 106 K C 1.010 177.566 176.600 -0.073 0.000 1.191 106 K CA 0.173 56.413 56.287 -0.078 0.000 0.897 106 K CB 1.855 34.316 32.500 -0.065 0.000 1.283 106 K HN -0.522 7.649 8.250 -0.131 0.000 0.477 107 G N 0.188 108.938 108.800 -0.083 0.000 3.288 107 G HA2 -0.215 3.699 3.960 -0.076 0.000 0.195 107 G HA3 -0.215 3.713 3.960 -0.053 0.000 0.195 107 G C -1.041 173.823 174.900 -0.060 0.000 1.093 107 G CA 0.317 45.376 45.100 -0.068 0.000 0.852 107 G HN 0.644 8.776 8.290 -0.100 0.098 0.453 108 S N 0.000 115.668 115.700 -0.053 0.000 2.498 108 S HA 0.000 4.442 4.470 -0.047 0.000 0.327 108 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 108 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 108 S HN 0.000 8.278 8.310 -0.053 0.000 0.517