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 1cyv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYLHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF 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 4.469 4.480 -0.018 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 I N 2.541 123.116 120.570 0.008 0.000 2.901 2 I HA 0.345 4.544 4.170 0.048 0.000 0.289 2 I C -2.813 173.358 176.117 0.090 0.000 1.553 2 I CA -1.512 59.815 61.300 0.045 0.000 0.829 2 I CB 1.176 39.191 38.000 0.025 0.000 1.840 2 I HN 0.003 8.215 8.210 0.004 0.000 0.606 3 P HA 0.402 5.048 4.420 0.085 -0.176 0.307 3 P C -0.023 177.417 177.300 0.232 0.000 1.306 3 P CA -0.897 62.272 63.100 0.115 0.000 0.742 3 P CB 0.850 32.595 31.700 0.075 0.000 1.349 4 G N -2.932 106.000 108.800 0.221 0.000 3.717 4 G HA2 -0.068 4.136 3.960 0.406 0.000 0.258 4 G HA3 -0.068 4.109 3.960 0.230 -0.079 0.258 4 G C -0.484 174.576 174.900 0.267 0.000 1.088 4 G CA -0.821 44.452 45.100 0.289 0.000 1.737 4 G HN 0.035 8.425 8.290 0.167 0.000 0.648 5 G N 0.536 109.495 108.800 0.265 0.000 2.386 5 G HA2 -0.398 3.535 3.960 -0.045 0.000 0.295 5 G HA3 -0.398 3.640 3.960 0.129 0.000 0.295 5 G C -0.369 174.573 174.900 0.069 0.000 0.979 5 G CA 0.456 45.612 45.100 0.093 0.000 1.193 5 G HN -0.563 7.840 8.290 0.306 0.070 0.508 6 L N -4.634 116.654 121.223 0.108 0.000 2.294 6 L HA -0.162 4.314 4.340 0.226 0.000 0.203 6 L C 0.402 177.314 176.870 0.069 0.000 1.150 6 L CA 1.133 56.085 54.840 0.186 0.000 0.847 6 L CB 0.375 42.606 42.059 0.288 0.000 1.231 6 L HN -0.676 7.617 8.230 0.105 0.000 0.568 7 S N -3.200 112.553 115.700 0.088 0.000 4.159 7 S HA -0.458 4.003 4.470 -0.016 0.000 0.536 7 S C -0.105 174.415 174.600 -0.133 0.000 1.861 7 S CA 2.787 60.971 58.200 -0.026 0.000 4.246 7 S CB -0.689 62.509 63.200 -0.003 0.000 0.268 7 S HN 0.227 8.716 8.310 0.299 0.000 0.454 8 E N 3.936 124.074 120.200 -0.104 0.000 1.998 8 E HA 0.064 4.320 4.350 -0.155 0.000 0.257 8 E C -2.086 174.407 176.600 -0.178 0.000 1.038 8 E CA -0.634 55.686 56.400 -0.133 0.000 0.869 8 E CB -0.354 29.293 29.700 -0.088 0.000 1.135 8 E HN -0.225 8.086 8.360 -0.072 0.006 0.430 9 A N 1.680 124.342 122.820 -0.264 0.000 2.590 9 A HA 0.315 4.526 4.320 -0.536 -0.213 0.296 9 A C -1.840 175.508 177.584 -0.393 0.000 1.050 9 A CA -0.294 51.526 52.037 -0.362 0.000 0.697 9 A CB 3.520 22.420 19.000 -0.166 0.000 1.277 9 A HN -0.243 7.738 8.150 -0.282 0.000 0.411 10 K N -0.689 119.389 120.400 -0.537 0.000 2.350 10 K HA 0.549 4.775 4.320 -0.157 0.000 0.241 10 K C -2.592 174.034 176.600 0.044 0.000 0.994 10 K CA -3.731 52.444 56.287 -0.186 0.000 0.839 10 K CB 2.470 34.959 32.500 -0.018 0.000 1.244 10 K HN -0.169 7.486 8.250 -0.991 0.000 0.443 11 P HA 0.129 4.775 4.420 0.124 -0.152 0.279 11 P C -1.200 176.192 177.300 0.153 0.000 1.318 11 P CA -0.730 62.445 63.100 0.124 0.000 0.819 11 P CB -0.708 31.049 31.700 0.094 0.000 0.927 12 A N 5.868 128.787 122.820 0.164 0.000 1.463 12 A HA -0.351 4.026 4.320 0.095 0.000 0.200 12 A C -0.985 176.639 177.584 0.066 0.000 1.185 12 A CA 0.821 52.917 52.037 0.098 0.000 0.725 12 A CB -0.579 18.443 19.000 0.036 0.000 1.108 12 A HN 0.089 8.295 8.150 0.170 0.045 0.187 13 T N 1.337 115.878 114.554 -0.022 0.000 2.754 13 T HA 0.094 4.442 4.350 -0.003 0.000 0.286 13 T C 0.120 174.742 174.700 -0.129 0.000 0.997 13 T CA -2.367 59.653 62.100 -0.133 0.000 0.982 13 T CB -0.179 68.358 68.868 -0.551 0.000 1.027 13 T HN -0.247 7.948 8.240 -0.075 0.000 0.529 14 P HA 0.139 4.794 4.420 -0.066 -0.273 0.245 14 P C -0.433 176.797 177.300 -0.116 0.000 1.212 14 P CA 1.071 64.120 63.100 -0.086 0.000 0.774 14 P CB 0.307 31.971 31.700 -0.059 0.000 0.999 15 E N -2.243 117.848 120.200 -0.182 0.000 2.134 15 E HA -0.084 4.182 4.350 -0.140 0.000 0.194 15 E C 1.394 177.872 176.600 -0.203 0.000 0.937 15 E CA 1.631 57.916 56.400 -0.192 0.000 0.874 15 E CB 0.467 30.018 29.700 -0.248 0.000 0.853 15 E HN -0.180 7.948 8.360 -0.236 0.091 0.471 16 I N -0.176 120.217 120.570 -0.295 0.000 2.151 16 I HA -0.425 3.630 4.170 -0.191 0.000 0.243 16 I C 2.449 178.487 176.117 -0.131 0.000 1.080 16 I CA 2.908 64.073 61.300 -0.224 0.000 1.339 16 I CB -1.192 36.649 38.000 -0.265 0.000 1.039 16 I HN -0.165 7.786 8.210 -0.432 0.000 0.409 17 Q N -1.727 118.003 119.800 -0.117 0.000 2.234 17 Q HA -0.369 4.012 4.340 -0.072 -0.084 0.206 17 Q C 2.032 177.988 176.000 -0.072 0.000 0.980 17 Q CA 2.977 58.733 55.803 -0.078 0.000 0.869 17 Q CB -0.644 28.057 28.738 -0.061 0.000 0.912 17 Q HN -0.101 8.085 8.270 -0.140 0.000 0.436 18 E N -0.132 120.019 120.200 -0.081 0.000 2.153 18 E HA -0.268 4.049 4.350 -0.055 0.000 0.194 18 E C 2.502 179.067 176.600 -0.059 0.000 0.988 18 E CA 2.499 58.859 56.400 -0.066 0.000 0.811 18 E CB -0.235 29.422 29.700 -0.072 0.000 0.746 18 E HN -0.404 7.752 8.360 -0.100 0.145 0.466 19 I N 0.602 121.131 120.570 -0.067 0.000 2.361 19 I HA -0.298 3.845 4.170 -0.045 0.000 0.251 19 I C 1.379 177.470 176.117 -0.043 0.000 1.133 19 I CA 2.708 63.977 61.300 -0.052 0.000 1.413 19 I CB -0.729 37.239 38.000 -0.054 0.000 1.073 19 I HN -0.295 7.734 8.210 -0.084 0.130 0.424 20 V N -2.108 117.776 119.914 -0.051 0.000 2.809 20 V HA -0.330 3.763 4.120 -0.044 0.000 0.256 20 V C 0.689 176.759 176.094 -0.040 0.000 1.080 20 V CA 3.136 65.407 62.300 -0.049 0.000 1.102 20 V CB -0.246 31.539 31.823 -0.063 0.000 0.705 20 V HN -0.768 7.249 8.190 -0.061 0.137 0.475 21 D N -4.739 115.638 120.400 -0.039 0.000 2.349 21 D HA 0.011 4.633 4.640 -0.030 0.000 0.214 21 D C -0.125 176.159 176.300 -0.028 0.000 1.063 21 D CA 0.781 54.762 54.000 -0.032 0.000 0.847 21 D CB 0.272 41.052 40.800 -0.033 0.000 0.933 21 D HN -0.558 7.606 8.370 -0.044 0.180 0.513 22 K N -0.968 119.415 120.400 -0.028 0.000 2.290 22 K HA 0.050 4.356 4.320 -0.022 0.000 0.225 22 K C 1.117 177.707 176.600 -0.016 0.000 1.060 22 K CA 1.220 57.494 56.287 -0.023 0.000 0.903 22 K CB 1.429 33.913 32.500 -0.026 0.000 1.158 22 K HN -0.617 7.413 8.250 -0.031 0.201 0.460 23 V N -2.445 117.461 119.914 -0.014 0.000 3.461 23 V HA -0.060 4.057 4.120 -0.005 0.000 0.267 23 V C 0.485 176.577 176.094 -0.003 0.000 1.186 23 V CA 0.574 62.871 62.300 -0.005 0.000 1.154 23 V CB 0.338 32.162 31.823 0.002 0.000 0.802 23 V HN -0.415 7.765 8.190 -0.017 0.000 0.474 24 K N -1.680 118.713 120.400 -0.011 0.000 3.237 24 K HA 0.458 4.775 4.320 -0.004 0.000 0.197 24 K C -2.589 174.001 176.600 -0.017 0.000 1.133 24 K CA -2.428 53.852 56.287 -0.012 0.000 0.944 24 K CB -0.074 32.414 32.500 -0.019 0.000 0.952 24 K HN -0.879 7.372 8.250 -0.016 -0.011 0.515 25 P HA 0.005 4.413 4.420 -0.019 0.000 0.242 25 P C -0.352 176.940 177.300 -0.013 0.000 1.197 25 P CA 1.295 64.386 63.100 -0.015 0.000 0.765 25 P CB 0.307 31.999 31.700 -0.013 0.000 0.936 26 Q N -4.268 115.525 119.800 -0.011 0.000 2.586 26 Q HA 0.048 4.383 4.340 -0.009 0.000 0.243 26 Q C 1.138 177.132 176.000 -0.010 0.000 0.846 26 Q CA 1.581 57.380 55.803 -0.008 0.000 0.959 26 Q CB 0.756 29.492 28.738 -0.002 0.000 1.227 26 Q HN 0.083 8.239 8.270 -0.010 0.107 0.611 27 L N -1.489 119.728 121.223 -0.010 0.000 2.450 27 L HA -0.204 4.131 4.340 -0.009 0.000 0.224 27 L C 1.034 177.885 176.870 -0.031 0.000 1.149 27 L CA 2.440 57.271 54.840 -0.015 0.000 0.816 27 L CB -0.661 41.390 42.059 -0.013 0.000 0.932 27 L HN -0.099 8.127 8.230 -0.008 0.000 0.449 28 E N -3.000 117.182 120.200 -0.030 0.000 2.447 28 E HA -0.123 4.197 4.350 -0.051 0.000 0.195 28 E C -0.105 176.477 176.600 -0.030 0.000 1.028 28 E CA 0.826 57.203 56.400 -0.038 0.000 0.876 28 E CB 0.634 30.313 29.700 -0.036 0.000 0.885 28 E HN -0.509 7.855 8.360 -0.024 -0.017 0.500 29 E N -5.111 115.076 120.200 -0.023 0.000 2.945 29 E HA 0.144 4.480 4.350 -0.022 0.000 0.196 29 E C -0.277 176.314 176.600 -0.015 0.000 0.965 29 E CA -0.190 56.199 56.400 -0.020 0.000 1.270 29 E CB 0.686 30.375 29.700 -0.018 0.000 1.045 29 E HN -0.200 7.976 8.360 -0.020 0.172 0.474 30 K N 0.716 121.108 120.400 -0.012 0.000 2.102 30 K HA -0.057 4.259 4.320 -0.005 0.000 0.208 30 K C 1.297 177.895 176.600 -0.002 0.000 1.027 30 K CA 1.618 57.901 56.287 -0.005 0.000 0.958 30 K CB 0.122 32.621 32.500 -0.001 0.000 0.819 30 K HN -0.271 7.970 8.250 -0.015 0.000 0.453 31 T N -0.402 114.154 114.554 0.003 0.000 2.792 31 T HA -0.275 4.089 4.350 0.023 0.000 0.268 31 T C -0.274 174.427 174.700 0.002 0.000 1.059 31 T CA 1.838 63.947 62.100 0.015 0.000 1.136 31 T CB -0.174 68.709 68.868 0.024 0.000 0.846 31 T HN 0.115 8.355 8.240 -0.001 0.000 0.489 32 N N -4.194 114.498 118.700 -0.012 0.000 2.701 32 N HA -0.394 4.326 4.740 -0.033 0.000 0.252 32 N C -1.494 173.984 175.510 -0.054 0.000 1.002 32 N CA 0.607 53.639 53.050 -0.030 0.000 0.758 32 N CB -1.121 37.349 38.487 -0.028 0.000 0.937 32 N HN 0.178 8.584 8.380 -0.012 -0.034 0.538 33 E N -3.107 117.068 120.200 -0.042 0.000 2.409 33 E HA -0.137 4.151 4.350 -0.105 0.000 0.257 33 E C 0.962 177.385 176.600 -0.295 0.000 1.150 33 E CA 1.473 57.812 56.400 -0.102 0.000 0.942 33 E CB 0.536 30.288 29.700 0.086 0.000 0.979 33 E HN -0.458 7.885 8.360 -0.008 0.012 0.447 34 T N 2.259 116.394 114.554 -0.699 0.000 3.332 34 T HA 0.127 4.253 4.350 -0.375 0.000 0.246 34 T C -1.225 172.932 174.700 -0.906 0.000 0.943 34 T CA 0.497 62.166 62.100 -0.719 0.000 0.922 34 T CB -1.003 67.476 68.868 -0.649 0.000 1.086 34 T HN 0.335 8.055 8.240 -0.867 0.000 0.590 35 Y N -1.345 118.962 120.300 0.012 0.000 3.246 35 Y HA 0.171 4.730 4.550 0.015 0.000 0.281 35 Y C 0.125 176.031 175.900 0.010 0.000 1.948 35 Y CA -1.750 56.359 58.100 0.015 0.000 1.035 35 Y CB 0.880 39.355 38.460 0.024 0.000 1.620 35 Y HN -0.965 7.035 8.280 -0.280 0.112 0.500 36 G N 0.328 109.262 108.800 0.225 0.000 4.662 36 G HA2 0.240 4.244 3.960 0.073 0.000 0.328 36 G HA3 0.240 4.254 3.960 0.091 0.000 0.328 36 G C -1.597 173.358 174.900 0.092 0.000 1.451 36 G CA -0.223 44.943 45.100 0.109 0.000 1.154 36 G HN 0.243 8.705 8.290 0.286 0.000 0.547 37 K N -1.161 119.291 120.400 0.088 0.000 2.826 37 K HA 0.240 4.559 4.320 -0.001 0.000 0.206 37 K C -1.930 174.650 176.600 -0.032 0.000 1.116 37 K CA -1.000 55.305 56.287 0.029 0.000 1.045 37 K CB 0.687 33.243 32.500 0.093 0.000 0.758 37 K HN -0.410 7.900 8.250 0.100 0.000 0.465 38 L N -2.830 118.380 121.223 -0.022 0.000 2.843 38 L HA 0.299 4.608 4.340 -0.051 0.000 0.234 38 L C -0.725 176.115 176.870 -0.050 0.000 1.264 38 L CA -1.588 53.229 54.840 -0.039 0.000 1.052 38 L CB -2.796 39.250 42.059 -0.021 0.000 1.372 38 L HN -0.352 7.810 8.230 -0.000 0.067 0.466 39 E N -1.072 119.082 120.200 -0.077 0.000 1.249 39 E HA 0.015 4.327 4.350 -0.063 0.000 0.178 39 E C -2.164 174.380 176.600 -0.094 0.000 2.184 39 E CA -0.753 55.605 56.400 -0.069 0.000 1.279 39 E CB 2.504 32.178 29.700 -0.044 0.000 1.169 39 E HN -0.713 7.533 8.360 -0.110 0.048 0.759 40 A N -1.420 121.357 122.820 -0.072 0.000 2.366 40 A HA -0.089 4.174 4.320 -0.096 0.000 0.249 40 A C -0.628 176.921 177.584 -0.057 0.000 1.084 40 A CA 0.665 52.659 52.037 -0.072 0.000 0.794 40 A CB 0.952 19.921 19.000 -0.051 0.000 1.034 40 A HN 0.278 8.393 8.150 -0.058 0.000 0.491 41 V N -1.844 118.040 119.914 -0.049 0.000 2.922 41 V HA 0.005 4.129 4.120 0.006 0.000 0.242 41 V C -0.135 176.018 176.094 0.099 0.000 1.094 41 V CA 0.615 62.924 62.300 0.015 0.000 1.106 41 V CB 1.648 33.504 31.823 0.055 0.000 0.799 41 V HN 0.036 8.181 8.190 -0.063 0.008 0.474 42 Q N -2.142 117.729 119.800 0.118 0.000 3.059 42 Q HA 0.101 4.833 4.340 0.316 -0.202 0.299 42 Q C -2.826 173.346 176.000 0.287 0.000 0.900 42 Q CA -0.087 55.845 55.803 0.216 0.000 0.813 42 Q CB 1.504 30.322 28.738 0.134 0.000 1.696 42 Q HN -0.204 8.106 8.270 0.067 0.000 0.504 43 Y N -4.297 116.029 120.300 0.044 0.000 2.332 43 Y HA 0.887 5.774 4.550 0.086 -0.284 0.325 43 Y C -1.911 174.062 175.900 0.122 0.000 1.054 43 Y CA -2.807 55.340 58.100 0.079 0.000 1.119 43 Y CB 2.165 40.654 38.460 0.048 0.000 1.168 43 Y HN -0.102 8.234 8.280 0.094 0.000 0.439 44 K N 5.246 125.691 120.400 0.075 0.000 2.098 44 K HA 0.671 4.946 4.320 -0.198 -0.074 0.261 44 K C -0.394 176.272 176.600 0.110 0.000 0.987 44 K CA -1.745 54.536 56.287 -0.010 0.000 0.916 44 K CB 2.466 35.002 32.500 0.059 0.000 1.039 44 K HN 0.404 8.708 8.250 0.252 0.097 0.455 45 T N 3.486 118.069 114.554 0.048 0.000 2.812 45 T HA 0.400 4.898 4.350 0.247 0.000 0.282 45 T C -0.885 173.819 174.700 0.007 0.000 0.990 45 T CA -1.477 60.704 62.100 0.135 0.000 0.960 45 T CB 1.058 70.047 68.868 0.201 0.000 0.948 45 T HN -0.207 8.009 8.240 -0.040 0.000 0.438 46 Q N 3.051 122.810 119.800 -0.067 0.000 2.320 46 Q HA 0.370 4.665 4.340 -0.074 0.000 0.272 46 Q C -2.538 173.361 176.000 -0.169 0.000 1.023 46 Q CA -1.305 54.433 55.803 -0.109 0.000 0.855 46 Q CB 3.195 31.856 28.738 -0.129 0.000 1.367 46 Q HN -0.003 8.198 8.270 -0.115 0.000 0.406 47 V N -1.066 118.776 119.914 -0.119 0.000 3.994 47 V HA -0.149 3.901 4.120 -0.117 0.000 0.269 47 V C -0.557 175.445 176.094 -0.154 0.000 0.932 47 V CA -0.420 61.814 62.300 -0.109 0.000 0.938 47 V CB 0.001 31.795 31.823 -0.048 0.000 1.214 47 V HN 0.274 8.414 8.190 -0.083 0.000 0.423 48 V N -0.556 119.300 119.914 -0.097 0.000 4.893 48 V HA -0.138 3.907 4.120 -0.125 0.000 0.161 48 V C -1.463 174.631 176.094 0.000 0.000 1.396 48 V CA 1.611 63.834 62.300 -0.128 0.000 0.735 48 V CB 1.106 32.702 31.823 -0.379 0.000 0.815 48 V HN 0.039 8.206 8.190 -0.038 0.000 0.625 49 A N -2.114 120.772 122.820 0.111 0.000 2.024 49 A HA -0.017 4.362 4.320 0.099 0.000 0.230 49 A C -1.833 175.905 177.584 0.257 0.000 2.870 49 A CA 0.534 52.670 52.037 0.165 0.000 2.011 49 A CB -0.444 18.655 19.000 0.165 0.000 0.245 49 A HN -0.256 7.972 8.150 0.130 0.000 0.872 50 G N -3.592 105.357 108.800 0.249 0.000 3.609 50 G HA2 -0.072 3.947 3.960 0.098 0.000 0.219 50 G HA3 -0.072 4.172 3.960 0.137 -0.201 0.219 50 G C -2.104 172.928 174.900 0.220 0.000 0.951 50 G CA 0.488 45.706 45.100 0.197 0.000 0.867 50 G HN -0.119 8.281 8.290 0.184 0.000 0.478 51 T N -1.239 113.458 114.554 0.238 0.000 2.998 51 T HA -0.266 4.000 4.350 -0.140 0.000 0.456 51 T C -1.979 172.449 174.700 -0.454 0.000 0.787 51 T CA 0.128 62.159 62.100 -0.115 0.000 2.398 51 T CB -0.375 68.457 68.868 -0.061 0.000 1.737 51 T HN -0.484 7.955 8.240 0.332 0.000 0.697 52 N N 3.336 121.743 118.700 -0.488 0.000 2.482 52 N HA -0.003 4.487 4.740 -0.417 0.000 0.260 52 N C -1.533 173.600 175.510 -0.627 0.000 1.236 52 N CA 1.098 53.820 53.050 -0.545 0.000 0.938 52 N CB 1.870 40.060 38.487 -0.494 0.000 1.128 52 N HN 0.102 8.133 8.380 -0.375 0.124 0.448 53 Y N -1.281 119.138 120.300 0.198 0.000 2.433 53 Y HA 0.280 5.101 4.550 0.205 -0.147 0.337 53 Y C -1.257 174.834 175.900 0.318 0.000 1.026 53 Y CA -1.645 56.595 58.100 0.234 0.000 1.037 53 Y CB 3.271 41.865 38.460 0.224 0.000 1.245 53 Y HN 0.295 8.654 8.280 0.131 0.000 0.443 54 Y N 3.565 124.019 120.300 0.256 0.000 2.717 54 Y HA 0.245 4.935 4.550 0.234 0.000 0.329 54 Y C -1.441 174.563 175.900 0.173 0.000 1.017 54 Y CA -1.484 56.743 58.100 0.211 0.000 1.275 54 Y CB 0.611 39.170 38.460 0.164 0.000 1.109 54 Y HN 0.587 9.163 8.280 0.493 0.000 0.511 55 I N 6.473 127.076 120.570 0.056 0.000 2.241 55 I HA 0.156 4.528 4.170 0.096 -0.144 0.294 55 I C -0.903 175.005 176.117 -0.349 0.000 1.145 55 I CA -3.017 58.269 61.300 -0.023 0.000 1.261 55 I CB -1.740 36.274 38.000 0.023 0.000 1.475 55 I HN 0.075 8.238 8.210 0.064 0.085 0.533 56 K N 8.317 128.436 120.400 -0.469 0.000 2.338 56 K HA -0.104 3.178 4.320 -1.730 0.000 0.290 56 K C -1.677 174.759 176.600 -0.274 0.000 1.069 56 K CA -0.083 55.726 56.287 -0.796 0.000 0.941 56 K CB 0.508 32.772 32.500 -0.393 0.000 1.023 56 K HN -0.410 7.724 8.250 -0.194 0.000 0.477 57 V N 4.195 123.971 119.914 -0.230 0.000 2.686 57 V HA 0.035 4.155 4.120 -0.133 -0.080 0.295 57 V C -1.465 174.457 176.094 -0.286 0.000 1.057 57 V CA -1.882 60.321 62.300 -0.162 0.000 1.012 57 V CB 2.536 34.290 31.823 -0.116 0.000 1.006 57 V HN 0.173 8.126 8.190 -0.271 0.073 0.477 58 R N 6.723 127.001 120.500 -0.370 0.000 2.428 58 R HA 0.145 3.496 4.340 -1.649 0.000 0.294 58 R C -1.487 174.500 176.300 -0.522 0.000 1.000 58 R CA -0.531 55.114 56.100 -0.758 0.000 0.960 58 R CB 1.223 31.271 30.300 -0.420 0.000 1.076 58 R HN -0.003 8.066 8.270 -0.231 0.062 0.475 59 A N 2.353 124.815 122.820 -0.597 0.000 2.594 59 A HA 0.534 4.852 4.320 -0.166 -0.098 0.292 59 A C -1.768 175.753 177.584 -0.105 0.000 1.026 59 A CA -1.340 50.563 52.037 -0.224 0.000 0.983 59 A CB 1.485 20.415 19.000 -0.117 0.000 1.233 59 A HN 0.013 7.521 8.150 -1.070 0.000 0.519 60 G N -1.470 107.267 108.800 -0.105 0.000 2.462 60 G HA2 -0.322 3.724 3.960 0.099 0.000 0.685 60 G HA3 -0.322 3.688 3.960 0.083 0.000 0.685 60 G C -1.731 173.289 174.900 0.200 0.000 1.295 60 G CA -0.278 44.866 45.100 0.074 0.000 0.941 60 G HN -0.520 7.593 8.290 -0.246 0.029 0.554 61 D N 0.418 120.956 120.400 0.229 0.000 2.363 61 D HA -0.028 4.767 4.640 0.259 0.000 0.220 61 D C 0.470 176.882 176.300 0.187 0.000 0.994 61 D CA 1.306 55.432 54.000 0.211 0.000 0.890 61 D CB 0.261 41.137 40.800 0.126 0.000 0.906 61 D HN -0.178 8.492 8.370 0.246 -0.152 0.530 62 N N -4.663 114.146 118.700 0.182 0.000 2.516 62 N HA 0.017 4.825 4.740 0.114 0.000 0.197 62 N C -0.697 174.911 175.510 0.162 0.000 1.064 62 N CA 0.967 54.099 53.050 0.138 0.000 0.866 62 N CB 1.554 40.102 38.487 0.100 0.000 1.255 62 N HN -0.345 8.080 8.380 0.179 0.063 0.447 63 K N 0.222 120.722 120.400 0.167 0.000 2.095 63 K HA 0.175 4.673 4.320 0.144 -0.092 0.252 63 K C -1.831 174.912 176.600 0.238 0.000 0.977 63 K CA -0.331 56.046 56.287 0.150 0.000 0.900 63 K CB 2.191 34.733 32.500 0.070 0.000 1.060 63 K HN -0.880 7.458 8.250 0.147 0.000 0.449 64 Y N -3.144 117.176 120.300 0.033 0.000 2.465 64 Y HA -0.049 4.611 4.550 0.031 -0.092 0.323 64 Y C -1.903 174.020 175.900 0.038 0.000 1.191 64 Y CA 0.152 58.273 58.100 0.035 0.000 1.082 64 Y CB 3.868 42.353 38.460 0.042 0.000 1.334 64 Y HN -0.057 8.335 8.280 0.186 0.000 0.449 65 L N 2.358 123.631 121.223 0.084 0.000 2.267 65 L HA 0.967 5.626 4.340 0.126 -0.243 0.264 65 L C -1.371 175.583 176.870 0.140 0.000 1.021 65 L CA -1.949 52.949 54.840 0.096 0.000 0.861 65 L CB 3.885 45.956 42.059 0.021 0.000 1.443 65 L HN 0.125 8.295 8.230 -0.100 0.000 0.475 66 H N -3.043 116.030 119.070 0.006 0.000 3.068 66 H HA 0.201 4.916 4.556 -0.031 -0.177 0.342 66 H C -2.425 172.858 175.328 -0.075 0.000 1.284 66 H CA -0.206 55.813 56.048 -0.047 0.000 1.181 66 H CB 3.957 33.669 29.762 -0.083 0.000 1.898 66 H HN -0.309 8.045 8.280 0.123 0.000 0.540 67 L N -1.779 119.494 121.223 0.083 0.000 2.671 67 L HA 0.382 4.929 4.340 0.146 -0.120 0.259 67 L C -2.959 173.950 176.870 0.065 0.000 1.021 67 L CA -0.364 54.541 54.840 0.108 0.000 0.871 67 L CB 4.721 46.822 42.059 0.070 0.000 1.472 67 L HN 0.388 8.373 8.230 -0.265 0.086 0.410 68 K N 3.409 123.889 120.400 0.133 0.000 2.664 68 K HA 0.241 4.831 4.320 0.181 -0.162 0.234 68 K C -2.323 174.457 176.600 0.300 0.000 0.980 68 K CA -1.625 54.777 56.287 0.193 0.000 0.996 68 K CB 0.872 33.494 32.500 0.204 0.000 1.190 68 K HN -0.277 8.012 8.250 0.190 0.075 0.479 69 V N 5.785 125.911 119.914 0.355 0.000 2.530 69 V HA -0.143 4.170 4.120 0.322 0.000 0.282 69 V C -1.879 174.612 176.094 0.662 0.000 1.048 69 V CA 0.685 63.233 62.300 0.414 0.000 0.997 69 V CB 0.524 32.520 31.823 0.289 0.000 0.987 69 V HN 0.227 8.626 8.190 0.348 0.000 0.477 70 F N 8.227 128.367 119.950 0.317 0.000 2.562 70 F HA 0.468 5.227 4.527 0.142 -0.147 0.319 70 F C -2.559 173.354 175.800 0.188 0.000 1.154 70 F CA -2.922 55.203 58.000 0.208 0.000 0.931 70 F CB 3.810 42.879 39.000 0.115 0.000 1.198 70 F HN 0.513 9.074 8.300 0.436 0.000 0.444 71 K N 8.553 129.011 120.400 0.097 0.000 2.502 71 K HA 0.076 4.302 4.320 -0.158 0.000 0.244 71 K C -0.249 175.932 176.600 -0.698 0.000 1.249 71 K CA -1.462 54.716 56.287 -0.182 0.000 1.193 71 K CB -0.923 31.652 32.500 0.125 0.000 1.674 71 K HN 0.001 8.557 8.250 0.510 0.000 0.302 72 S N 1.697 116.550 115.700 -1.410 0.000 2.642 72 S HA -0.333 3.015 4.470 -1.870 0.000 0.308 72 S C -0.301 174.053 174.600 -0.411 0.000 1.255 72 S CA 2.757 60.215 58.200 -1.237 0.000 1.057 72 S CB 0.282 63.053 63.200 -0.714 0.000 0.785 72 S HN -0.130 7.325 8.310 -1.331 0.056 0.500 73 L N 3.092 124.211 121.223 -0.173 0.000 2.310 73 L HA 0.454 4.761 4.340 -0.055 0.000 0.266 73 L C -2.749 174.138 176.870 0.028 0.000 1.432 73 L CA -0.875 53.935 54.840 -0.050 0.000 0.696 73 L CB 2.038 44.072 42.059 -0.042 0.000 0.898 73 L HN 0.329 8.514 8.230 -0.076 0.000 0.534 74 P HA 0.199 4.711 4.420 0.086 -0.041 0.226 74 P C 0.388 177.712 177.300 0.040 0.000 1.758 74 P CA -0.687 62.456 63.100 0.071 0.000 0.896 74 P CB -2.002 29.753 31.700 0.092 0.000 1.784 75 G N 1.808 110.625 108.800 0.029 0.000 2.640 75 G HA2 -0.426 3.545 3.960 0.018 0.000 0.226 75 G HA3 -0.426 3.547 3.960 0.021 0.000 0.226 75 G C 0.765 175.673 174.900 0.013 0.000 1.222 75 G CA 1.081 46.192 45.100 0.020 0.000 0.729 75 G HN 0.170 8.385 8.290 0.029 0.092 0.516 76 Q N 0.978 120.786 119.800 0.013 0.000 2.369 76 Q HA -0.100 4.244 4.340 0.007 0.000 0.206 76 Q C -0.773 175.226 176.000 -0.001 0.000 0.963 76 Q CA -0.014 55.793 55.803 0.007 0.000 0.894 76 Q CB 0.445 29.189 28.738 0.010 0.000 0.965 76 Q HN -0.426 7.760 8.270 0.019 0.095 0.475 77 N N -2.742 115.954 118.700 -0.006 0.000 2.441 77 N HA -0.263 4.458 4.740 -0.031 0.000 0.292 77 N C -1.949 173.544 175.510 -0.028 0.000 1.378 77 N CA 0.824 53.862 53.050 -0.021 0.000 0.651 77 N CB -0.597 37.882 38.487 -0.013 0.000 0.926 77 N HN -0.012 8.326 8.380 -0.000 0.042 0.517 78 E N 4.441 124.614 120.200 -0.045 0.000 3.108 78 E HA 0.194 4.526 4.350 -0.030 0.000 0.228 78 E C -1.263 175.297 176.600 -0.068 0.000 1.176 78 E CA -0.953 55.422 56.400 -0.042 0.000 0.881 78 E CB 0.497 30.181 29.700 -0.026 0.000 1.354 78 E HN 0.080 8.402 8.360 -0.063 0.000 0.400 79 D N -0.982 119.380 120.400 -0.064 0.000 4.105 79 D HA -0.351 4.252 4.640 -0.062 0.000 0.289 79 D C -0.592 175.629 176.300 -0.132 0.000 2.261 79 D CA 1.743 55.699 54.000 -0.074 0.000 1.093 79 D CB 0.712 41.480 40.800 -0.053 0.000 1.035 79 D HN -0.185 8.156 8.370 -0.049 0.000 1.218 80 L N -6.643 114.502 121.223 -0.129 0.000 2.884 80 L HA 0.191 4.422 4.340 -0.363 -0.109 0.199 80 L C -0.870 175.886 176.870 -0.191 0.000 1.828 80 L CA -0.705 54.006 54.840 -0.215 0.000 2.124 80 L CB 1.821 43.813 42.059 -0.112 0.000 2.736 80 L HN -0.190 7.990 8.230 -0.084 0.000 0.592 81 V N -4.598 115.251 119.914 -0.108 0.000 3.175 81 V HA 0.041 4.189 4.120 0.048 0.000 0.264 81 V C -2.633 173.587 176.094 0.210 0.000 1.816 81 V CA 0.025 62.360 62.300 0.057 0.000 0.989 81 V CB 4.675 36.564 31.823 0.110 0.000 1.332 81 V HN 0.191 8.334 8.190 -0.079 0.000 0.466 82 L N -0.724 120.639 121.223 0.233 0.000 2.448 82 L HA 0.385 5.123 4.340 0.339 -0.195 0.257 82 L C 0.293 177.377 176.870 0.356 0.000 1.504 82 L CA 0.068 55.082 54.840 0.290 0.000 0.852 82 L CB 0.862 43.054 42.059 0.222 0.000 1.051 82 L HN 0.339 8.684 8.230 0.191 0.000 0.518 83 T N 0.207 114.960 114.554 0.330 0.000 3.052 83 T HA -0.208 4.338 4.350 0.328 0.000 0.270 83 T C 0.545 175.386 174.700 0.235 0.000 1.147 83 T CA 1.844 64.118 62.100 0.290 0.000 1.089 83 T CB -0.404 68.582 68.868 0.196 0.000 0.875 83 T HN 0.034 8.481 8.240 0.346 0.000 0.541 84 G N -0.378 108.576 108.800 0.256 0.000 2.453 84 G HA2 0.309 4.143 3.960 -0.209 0.000 0.323 84 G HA3 0.309 4.282 3.960 0.041 0.011 0.323 84 G C -2.521 172.514 174.900 0.226 0.000 1.198 84 G CA -0.845 44.283 45.100 0.046 0.000 0.959 84 G HN -0.843 7.548 8.290 0.314 0.086 0.482 85 Y N -4.825 115.513 120.300 0.064 0.000 2.189 85 Y HA 0.086 4.752 4.550 0.061 -0.079 0.318 85 Y C -2.785 173.148 175.900 0.055 0.000 1.382 85 Y CA -0.795 57.340 58.100 0.059 0.000 1.442 85 Y CB -0.583 37.906 38.460 0.049 0.000 1.276 85 Y HN -0.019 8.039 8.280 -0.370 0.000 0.413 86 Q N 1.071 120.949 119.800 0.129 0.000 2.527 86 Q HA 0.189 4.596 4.340 0.112 0.000 0.280 86 Q C -2.007 174.051 176.000 0.096 0.000 0.977 86 Q CA -0.613 55.240 55.803 0.083 0.000 0.837 86 Q CB 4.954 33.700 28.738 0.014 0.000 1.454 86 Q HN 0.508 8.869 8.270 0.150 0.000 0.387 87 V N 1.788 121.752 119.914 0.083 0.000 5.209 87 V HA 0.302 4.457 4.120 0.059 0.000 0.273 87 V C -1.448 174.684 176.094 0.063 0.000 1.376 87 V CA -0.858 61.481 62.300 0.065 0.000 0.689 87 V CB 1.162 33.020 31.823 0.058 0.000 1.297 87 V HN 0.383 8.622 8.190 0.081 0.000 0.391 88 D N -4.345 116.089 120.400 0.055 0.000 3.124 88 D HA 0.202 5.112 4.640 0.094 -0.214 0.238 88 D C -1.191 175.148 176.300 0.065 0.000 1.319 88 D CA -1.707 52.334 54.000 0.068 0.000 1.057 88 D CB 1.561 42.389 40.800 0.047 0.000 1.244 88 D HN -0.322 8.076 8.370 0.047 0.000 0.634 89 K N -2.214 118.226 120.400 0.067 0.000 3.290 89 K HA -0.261 4.091 4.320 0.053 0.000 0.269 89 K C -1.153 175.484 176.600 0.061 0.000 1.170 89 K CA 0.189 56.509 56.287 0.056 0.000 0.808 89 K CB -1.602 30.924 32.500 0.043 0.000 1.304 89 K HN 0.314 8.607 8.250 0.072 0.000 0.481 90 N N -6.745 112.003 118.700 0.081 0.000 2.693 90 N HA -0.427 4.430 4.740 0.086 -0.065 0.250 90 N C -0.676 174.864 175.510 0.050 0.000 1.033 90 N CA 1.737 54.828 53.050 0.069 0.000 0.747 90 N CB -1.445 37.071 38.487 0.049 0.000 0.964 90 N HN 0.055 8.495 8.380 0.100 0.000 0.540 91 K N -1.230 119.206 120.400 0.060 0.000 2.267 91 K HA 0.026 4.362 4.320 0.026 0.000 0.213 91 K C 0.741 177.362 176.600 0.036 0.000 1.060 91 K CA 1.223 57.533 56.287 0.039 0.000 0.935 91 K CB 0.578 33.102 32.500 0.039 0.000 1.096 91 K HN -0.647 7.632 8.250 0.081 0.020 0.468 92 D N -0.860 119.579 120.400 0.065 0.000 2.352 92 D HA -0.114 4.534 4.640 0.014 0.000 0.232 92 D C -1.041 175.302 176.300 0.071 0.000 1.055 92 D CA 0.457 54.496 54.000 0.065 0.000 0.891 92 D CB 0.032 40.904 40.800 0.119 0.000 0.897 92 D HN -0.014 8.408 8.370 0.086 0.000 0.529 93 D N -2.056 118.372 120.400 0.047 0.000 2.478 93 D HA -0.211 4.336 4.640 -0.156 0.000 0.234 93 D C -0.906 175.331 176.300 -0.105 0.000 1.154 93 D CA 1.602 55.563 54.000 -0.065 0.000 0.874 93 D CB 0.915 41.688 40.800 -0.046 0.000 1.198 93 D HN -0.317 8.068 8.370 0.060 0.022 0.455 94 E N 2.306 122.387 120.200 -0.198 0.000 2.552 94 E HA -0.020 4.274 4.350 -0.094 0.000 0.297 94 E C -1.175 175.335 176.600 -0.150 0.000 1.038 94 E CA -0.437 55.890 56.400 -0.122 0.000 0.856 94 E CB 2.083 31.750 29.700 -0.057 0.000 1.222 94 E HN 0.078 8.218 8.360 -0.367 0.000 0.422 95 L N 2.652 123.812 121.223 -0.104 0.000 2.498 95 L HA -0.090 4.180 4.340 -0.117 0.000 0.293 95 L C 0.023 176.857 176.870 -0.061 0.000 1.271 95 L CA 1.646 56.431 54.840 -0.091 0.000 0.831 95 L CB 0.629 42.650 42.059 -0.063 0.000 1.091 95 L HN 0.220 8.401 8.230 -0.083 0.000 0.535 96 T N -1.142 113.385 114.554 -0.045 0.000 2.901 96 T HA 0.208 4.581 4.350 0.038 0.000 0.293 96 T C -0.127 174.570 174.700 -0.005 0.000 1.084 96 T CA -1.479 60.627 62.100 0.009 0.000 1.008 96 T CB 2.123 71.015 68.868 0.039 0.000 1.170 96 T HN -0.321 7.884 8.240 -0.058 0.000 0.509 97 G N -0.932 107.885 108.800 0.028 0.000 2.608 97 G HA2 0.096 3.997 3.960 -0.098 0.000 0.210 97 G HA3 0.096 4.058 3.960 0.003 0.000 0.210 97 G C -1.588 173.232 174.900 -0.134 0.000 1.139 97 G CA 0.258 45.333 45.100 -0.042 0.000 0.812 97 G HN 0.414 8.754 8.290 0.083 0.000 0.529 98 F N 0.000 119.959 119.950 0.015 0.000 2.286 98 F HA 0.000 4.531 4.527 0.007 0.000 0.279 98 F CA 0.000 58.008 58.000 0.013 0.000 1.383 98 F CB 0.000 39.003 39.000 0.004 0.000 1.145 98 F HN 0.000 8.419 8.300 0.198 0.000 0.574