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 1a67_1_A DATA FIRST_RESID 9 DATA SEQUENCE GAPVPVDEND EGLQRALQFA MAEYNRASND KYSSRVVRVI SAKRQLVSGI DATA SEQUENCE KYILQVEIGR TTcPKSSGDL QScEFHDEPE MAKYTTcTFV VYSIPWLNQI DATA SEQUENCE KLLESKcQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 9 G C 0.000 174.882 174.900 -0.030 0.000 0.946 9 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 10 A N 0.163 122.959 122.820 -0.040 0.000 2.515 10 A HA 0.289 4.583 4.320 -0.043 0.000 0.292 10 A C -3.175 174.372 177.584 -0.060 0.000 1.065 10 A CA -0.149 51.861 52.037 -0.045 0.000 0.641 10 A CB -0.062 18.916 19.000 -0.038 0.000 1.306 10 A HN -0.242 7.882 8.150 -0.044 0.000 0.441 11 P HA 0.266 4.625 4.420 -0.102 0.000 0.279 11 P C -1.957 175.296 177.300 -0.077 0.000 1.276 11 P CA -0.809 62.242 63.100 -0.083 0.000 0.801 11 P CB 0.830 32.483 31.700 -0.079 0.000 1.127 12 V N -6.712 113.148 119.914 -0.090 0.000 3.258 12 V HA 0.507 4.591 4.120 -0.061 0.000 0.299 12 V C -2.784 173.263 176.094 -0.078 0.000 1.376 12 V CA -3.785 58.469 62.300 -0.076 0.000 1.063 12 V CB 0.990 32.767 31.823 -0.077 0.000 1.103 12 V HN -0.070 8.054 8.190 -0.110 0.000 0.451 13 P HA 0.148 4.540 4.420 -0.048 0.000 0.276 13 P C -1.288 175.986 177.300 -0.044 0.000 1.244 13 P CA -0.985 62.087 63.100 -0.047 0.000 0.801 13 P CB 0.804 32.483 31.700 -0.034 0.000 1.006 14 V N 0.446 120.348 119.914 -0.021 0.000 2.472 14 V HA 0.136 4.250 4.120 -0.009 0.000 0.290 14 V C -0.505 175.602 176.094 0.022 0.000 1.037 14 V CA -1.789 60.518 62.300 0.012 0.000 0.908 14 V CB 0.463 32.334 31.823 0.080 0.000 0.985 14 V HN -0.112 8.069 8.190 -0.015 0.000 0.454 15 D N 4.779 125.196 120.400 0.028 0.000 2.210 15 D HA 0.015 4.661 4.640 0.011 0.000 0.249 15 D C -0.193 176.126 176.300 0.032 0.000 1.078 15 D CA -0.896 53.116 54.000 0.021 0.000 0.875 15 D CB 1.013 41.821 40.800 0.014 0.000 1.175 15 D HN 0.181 8.570 8.370 0.032 0.000 0.440 16 E N 1.911 122.124 120.200 0.020 0.000 2.335 16 E HA -0.016 4.349 4.350 0.025 0.000 0.191 16 E C -0.529 176.080 176.600 0.014 0.000 1.077 16 E CA 0.108 56.519 56.400 0.018 0.000 1.010 16 E CB -0.463 29.242 29.700 0.009 0.000 1.141 16 E HN 0.482 8.850 8.360 0.013 0.000 0.452 17 N N -2.310 116.400 118.700 0.017 0.000 2.388 17 N HA -0.023 4.723 4.740 0.010 0.000 0.176 17 N C -0.600 174.920 175.510 0.017 0.000 1.062 17 N CA 0.721 53.779 53.050 0.013 0.000 0.895 17 N CB 0.576 39.070 38.487 0.011 0.000 1.018 17 N HN -0.254 8.026 8.380 0.020 0.112 0.456 18 D N 0.323 120.738 120.400 0.024 0.000 2.317 18 D HA 0.054 4.708 4.640 0.024 0.000 0.252 18 D C 0.090 176.402 176.300 0.019 0.000 1.174 18 D CA 0.210 54.226 54.000 0.027 0.000 0.866 18 D CB 1.193 42.020 40.800 0.044 0.000 1.127 18 D HN -0.717 7.670 8.370 0.030 0.000 0.467 19 E N 8.685 128.894 120.200 0.015 0.000 2.489 19 E HA 0.001 4.354 4.350 0.005 0.000 0.193 19 E C 0.607 177.211 176.600 0.006 0.000 1.057 19 E CA 0.124 56.529 56.400 0.008 0.000 0.866 19 E CB -0.312 29.393 29.700 0.009 0.000 0.916 19 E HN 0.541 8.911 8.360 0.017 0.000 0.500 20 G N -0.127 108.681 108.800 0.013 0.000 2.534 20 G HA2 -0.113 3.855 3.960 0.014 0.000 0.217 20 G HA3 -0.113 3.863 3.960 0.027 0.000 0.217 20 G C 0.616 175.509 174.900 -0.010 0.000 1.128 20 G CA 1.308 46.416 45.100 0.014 0.000 0.784 20 G HN -0.340 8.171 8.290 0.020 -0.209 0.542 21 L N 0.579 121.782 121.223 -0.033 0.000 2.465 21 L HA -0.113 4.125 4.340 -0.170 0.000 0.224 21 L C 0.278 177.101 176.870 -0.078 0.000 1.145 21 L CA 0.695 55.468 54.840 -0.111 0.000 0.834 21 L CB -0.094 41.885 42.059 -0.133 0.000 0.944 21 L HN -0.711 7.471 8.230 -0.013 0.041 0.451 22 Q N -2.018 117.760 119.800 -0.035 0.000 2.439 22 Q HA -0.419 3.909 4.340 -0.020 0.000 0.211 22 Q C 1.699 177.691 176.000 -0.014 0.000 0.978 22 Q CA 2.671 58.463 55.803 -0.020 0.000 0.897 22 Q CB -0.124 28.609 28.738 -0.008 0.000 0.956 22 Q HN -0.574 7.521 8.270 -0.024 0.161 0.483 23 R N -1.240 119.251 120.500 -0.015 0.000 2.057 23 R HA -0.140 4.198 4.340 -0.004 0.000 0.224 23 R C 1.799 178.113 176.300 0.024 0.000 1.136 23 R CA 2.531 58.631 56.100 -0.000 0.000 0.968 23 R CB -0.116 30.190 30.300 0.009 0.000 0.863 23 R HN -0.674 7.509 8.270 -0.024 0.072 0.433 24 A N -0.138 122.689 122.820 0.011 0.000 2.139 24 A HA -0.292 4.153 4.320 0.207 0.000 0.221 24 A C 1.456 179.092 177.584 0.087 0.000 1.159 24 A CA 2.757 54.832 52.037 0.063 0.000 0.662 24 A CB -0.953 17.974 19.000 -0.122 0.000 0.796 24 A HN 0.183 8.311 8.150 -0.036 0.000 0.463 25 L N -1.544 119.701 121.223 0.036 0.000 2.056 25 L HA -0.317 4.067 4.340 0.073 0.000 0.207 25 L C 1.352 178.270 176.870 0.080 0.000 1.078 25 L CA 3.023 57.897 54.840 0.055 0.000 0.749 25 L CB -0.992 41.081 42.059 0.023 0.000 0.901 25 L HN -0.692 7.481 8.230 0.002 0.058 0.433 26 Q N -2.892 116.939 119.800 0.052 0.000 2.439 26 Q HA -0.302 4.054 4.340 0.028 0.000 0.211 26 Q C 2.764 178.793 176.000 0.047 0.000 0.978 26 Q CA 2.735 58.552 55.803 0.023 0.000 0.897 26 Q CB -0.525 28.194 28.738 -0.032 0.000 0.956 26 Q HN -0.282 7.917 8.270 0.034 0.091 0.483 27 F N 0.443 120.384 119.950 -0.015 0.000 2.149 27 F HA -0.227 4.288 4.527 -0.020 0.000 0.294 27 F C 0.614 176.382 175.800 -0.052 0.000 1.095 27 F CA 2.552 60.536 58.000 -0.026 0.000 1.276 27 F CB -0.360 38.626 39.000 -0.024 0.000 1.023 27 F HN -0.652 7.584 8.300 0.216 0.194 0.480 28 A N -0.373 122.567 122.820 0.199 0.000 1.933 28 A HA -0.298 4.178 4.320 -0.192 -0.271 0.218 28 A C 2.004 179.627 177.584 0.065 0.000 1.175 28 A CA 2.875 54.909 52.037 -0.005 0.000 0.628 28 A CB -0.742 18.298 19.000 0.067 0.000 0.814 28 A HN -0.516 7.761 8.150 0.212 0.000 0.444 29 M N -3.114 116.552 119.600 0.111 0.000 2.358 29 M HA -0.305 4.277 4.480 0.169 0.000 0.264 29 M C 1.705 178.081 176.300 0.126 0.000 1.064 29 M CA 2.310 57.686 55.300 0.128 0.000 1.093 29 M CB -0.416 32.236 32.600 0.087 0.000 1.401 29 M HN -0.401 7.946 8.290 0.113 0.011 0.440 30 A N -0.533 122.351 122.820 0.106 0.000 1.850 30 A HA 0.022 4.534 4.320 0.048 -0.163 0.212 30 A C 1.627 179.267 177.584 0.093 0.000 1.208 30 A CA 2.213 54.297 52.037 0.078 0.000 0.609 30 A CB -0.159 18.869 19.000 0.048 0.000 0.860 30 A HN -0.457 7.612 8.150 0.123 0.155 0.448 31 E N -1.272 118.998 120.200 0.116 0.000 2.130 31 E HA -0.483 3.904 4.350 0.061 0.000 0.196 31 E C 2.408 179.054 176.600 0.077 0.000 0.998 31 E CA 2.657 59.091 56.400 0.057 0.000 0.806 31 E CB -0.442 29.228 29.700 -0.050 0.000 0.738 31 E HN -0.327 8.135 8.360 0.170 0.000 0.459 32 Y N 0.198 120.466 120.300 -0.053 0.000 2.263 32 Y HA -0.346 4.192 4.550 -0.020 0.000 0.292 32 Y C 0.703 176.601 175.900 -0.003 0.000 1.130 32 Y CA 2.228 60.316 58.100 -0.020 0.000 1.179 32 Y CB 0.098 38.564 38.460 0.010 0.000 0.998 32 Y HN -0.195 8.172 8.280 0.174 0.017 0.532 33 N N -1.093 117.601 118.700 -0.010 0.000 2.149 33 N HA -0.352 4.288 4.740 -0.167 0.000 0.188 33 N C 2.281 177.720 175.510 -0.118 0.000 1.019 33 N CA 3.038 56.030 53.050 -0.097 0.000 0.857 33 N CB -0.612 37.858 38.487 -0.028 0.000 0.997 33 N HN -0.635 7.692 8.380 0.094 0.109 0.426 34 R N -0.311 120.148 120.500 -0.068 0.000 2.280 34 R HA -0.007 4.297 4.340 -0.060 0.000 0.195 34 R C -0.143 176.115 176.300 -0.070 0.000 0.935 34 R CA 1.160 57.227 56.100 -0.055 0.000 1.033 34 R CB 0.172 30.463 30.300 -0.016 0.000 0.964 34 R HN -0.331 7.909 8.270 -0.029 0.013 0.489 35 A N -2.069 120.692 122.820 -0.099 0.000 2.021 35 A HA 0.048 4.352 4.320 -0.027 0.000 0.216 35 A C 1.134 178.628 177.584 -0.151 0.000 1.163 35 A CA 1.607 53.600 52.037 -0.074 0.000 0.676 35 A CB 0.299 19.314 19.000 0.025 0.000 0.818 35 A HN -0.769 7.132 8.150 -0.113 0.180 0.453 36 S N -2.804 112.707 115.700 -0.315 0.000 2.593 36 S HA -0.088 4.268 4.470 -0.190 0.000 0.217 36 S C 0.121 174.630 174.600 -0.152 0.000 0.966 36 S CA -0.198 57.832 58.200 -0.283 0.000 0.914 36 S CB 0.885 63.793 63.200 -0.487 0.000 0.776 36 S HN -0.218 7.848 8.310 -0.406 0.000 0.523 37 N N 2.278 120.905 118.700 -0.121 0.000 1.973 37 N HA -0.426 4.276 4.740 -0.063 0.000 0.147 37 N C -0.434 175.038 175.510 -0.064 0.000 0.310 37 N CA 2.459 55.467 53.050 -0.070 0.000 1.408 37 N CB -0.965 37.499 38.487 -0.040 0.000 1.306 37 N HN 0.114 8.232 8.380 -0.132 0.182 0.413 38 D N -0.503 119.873 120.400 -0.039 0.000 2.054 38 D HA -0.178 4.459 4.640 -0.005 0.000 0.241 38 D C -0.974 175.299 176.300 -0.045 0.000 1.276 38 D CA 0.970 54.962 54.000 -0.014 0.000 0.947 38 D CB 0.011 40.826 40.800 0.026 0.000 1.340 38 D HN -0.265 8.086 8.370 -0.030 0.000 0.538 39 K N -1.949 118.443 120.400 -0.013 0.000 2.934 39 K HA 0.101 4.305 4.320 -0.194 0.000 0.210 39 K C -1.470 174.938 176.600 -0.320 0.000 1.122 39 K CA -0.683 55.506 56.287 -0.163 0.000 1.033 39 K CB -0.093 32.311 32.500 -0.160 0.000 0.779 39 K HN 0.129 8.424 8.250 0.075 0.000 0.459 40 Y N -2.392 117.883 120.300 -0.042 0.000 2.717 40 Y HA 0.058 4.836 4.550 -0.032 -0.247 0.345 40 Y C -0.845 175.039 175.900 -0.027 0.000 1.187 40 Y CA -0.020 58.059 58.100 -0.034 0.000 1.128 40 Y CB 3.788 42.228 38.460 -0.032 0.000 1.360 40 Y HN -0.311 8.227 8.280 0.035 -0.237 0.467 41 S N -2.739 113.067 115.700 0.176 0.000 1.670 41 S HA -0.332 4.311 4.470 0.095 -0.116 0.245 41 S C -1.537 173.126 174.600 0.104 0.000 0.926 41 S CA 0.912 59.175 58.200 0.105 0.000 1.287 41 S CB -0.640 62.606 63.200 0.077 0.000 1.553 41 S HN 0.599 9.043 8.310 0.223 0.000 0.527 42 S N 2.746 118.498 115.700 0.087 0.000 2.532 42 S HA 0.548 5.235 4.470 0.194 -0.101 0.301 42 S C -1.809 172.904 174.600 0.187 0.000 1.083 42 S CA -0.113 58.172 58.200 0.141 0.000 1.025 42 S CB 3.088 66.323 63.200 0.059 0.000 1.056 42 S HN -0.530 7.700 8.310 0.059 0.115 0.494 43 R N 0.448 121.144 120.500 0.327 0.000 2.736 43 R HA 0.263 4.834 4.340 0.385 0.000 0.250 43 R C -2.689 173.792 176.300 0.302 0.000 1.098 43 R CA -0.179 56.096 56.100 0.291 0.000 0.978 43 R CB 3.100 33.423 30.300 0.038 0.000 1.263 43 R HN 0.478 8.979 8.270 0.385 0.000 0.460 44 V N 1.852 121.859 119.914 0.155 0.000 3.133 44 V HA -0.080 4.071 4.120 0.052 0.000 0.305 44 V C -1.199 174.982 176.094 0.146 0.000 1.084 44 V CA -0.140 62.182 62.300 0.037 0.000 1.089 44 V CB 1.336 33.062 31.823 -0.162 0.000 1.073 44 V HN 0.496 8.780 8.190 0.156 0.000 0.477 45 V N 4.199 124.174 119.914 0.103 0.000 3.671 45 V HA 0.215 4.466 4.120 0.218 0.000 0.202 45 V C 0.258 176.361 176.094 0.015 0.000 1.188 45 V CA 0.615 62.985 62.300 0.117 0.000 1.325 45 V CB 1.143 32.987 31.823 0.035 0.000 1.470 45 V HN -0.114 8.095 8.190 0.032 0.000 0.520 46 R N -3.508 116.962 120.500 -0.049 0.000 2.810 46 R HA 0.352 4.664 4.340 -0.048 0.000 0.266 46 R C -2.085 174.151 176.300 -0.106 0.000 1.061 46 R CA -0.672 55.388 56.100 -0.067 0.000 0.943 46 R CB 3.559 33.816 30.300 -0.071 0.000 1.237 46 R HN -0.290 7.935 8.270 -0.075 0.000 0.459 47 V N 0.636 120.486 119.914 -0.106 0.000 2.612 47 V HA 0.133 4.142 4.120 -0.185 0.000 0.301 47 V C -0.785 175.235 176.094 -0.124 0.000 1.046 47 V CA -0.500 61.716 62.300 -0.139 0.000 0.946 47 V CB 1.763 33.511 31.823 -0.124 0.000 1.003 47 V HN 0.113 8.253 8.190 -0.083 0.000 0.459 48 I N 6.794 127.282 120.570 -0.138 0.000 3.265 48 I HA 0.025 4.135 4.170 -0.100 0.000 0.282 48 I C -0.194 175.867 176.117 -0.092 0.000 1.207 48 I CA 0.742 61.975 61.300 -0.111 0.000 1.449 48 I CB 1.127 39.059 38.000 -0.114 0.000 1.121 48 I HN 0.418 8.526 8.210 -0.171 0.000 0.442 49 S N -3.350 112.291 115.700 -0.099 0.000 2.690 49 S HA 0.027 4.459 4.470 -0.063 0.000 0.264 49 S C -2.504 172.052 174.600 -0.073 0.000 1.040 49 S CA -0.194 57.961 58.200 -0.074 0.000 0.869 49 S CB 1.014 64.175 63.200 -0.064 0.000 1.132 49 S HN -0.672 7.563 8.310 -0.125 0.000 0.474 50 A N 0.193 122.984 122.820 -0.048 0.000 2.491 50 A HA 0.505 4.974 4.320 -0.035 -0.170 0.293 50 A C -2.442 175.129 177.584 -0.021 0.000 1.047 50 A CA -0.241 51.781 52.037 -0.026 0.000 0.735 50 A CB 2.676 21.678 19.000 0.003 0.000 1.281 50 A HN 0.225 8.350 8.150 -0.043 0.000 0.398 51 K N 3.030 123.411 120.400 -0.033 0.000 2.422 51 K HA 0.507 4.791 4.320 -0.059 0.000 0.251 51 K C -1.501 175.029 176.600 -0.117 0.000 0.933 51 K CA -1.181 55.067 56.287 -0.065 0.000 0.798 51 K CB 3.966 36.425 32.500 -0.069 0.000 1.238 51 K HN 0.332 8.565 8.250 -0.029 0.000 0.428 52 R N 1.031 121.420 120.500 -0.184 0.000 2.514 52 R HA 0.876 5.169 4.340 -0.418 -0.204 0.301 52 R C -1.172 174.951 176.300 -0.296 0.000 0.962 52 R CA -1.771 54.111 56.100 -0.364 0.000 0.882 52 R CB 2.671 32.647 30.300 -0.541 0.000 1.143 52 R HN 0.554 8.736 8.270 -0.147 0.000 0.452 53 Q N 1.334 120.939 119.800 -0.326 0.000 2.385 53 Q HA 0.251 4.475 4.340 -0.194 0.000 0.262 53 Q C -1.890 173.944 176.000 -0.276 0.000 1.050 53 Q CA -1.567 54.089 55.803 -0.245 0.000 0.903 53 Q CB 4.239 32.855 28.738 -0.203 0.000 1.325 53 Q HN 0.224 8.144 8.270 -0.402 0.109 0.485 54 L N -3.015 118.086 121.223 -0.204 0.000 2.386 54 L HA 0.942 5.311 4.340 -0.238 -0.172 0.271 54 L C -1.093 175.704 176.870 -0.121 0.000 0.993 54 L CA -1.433 53.295 54.840 -0.185 0.000 0.819 54 L CB 3.152 45.125 42.059 -0.144 0.000 1.294 54 L HN 0.135 8.269 8.230 -0.161 0.000 0.414 55 V N -1.378 118.492 119.914 -0.074 0.000 3.138 55 V HA 0.277 4.419 4.120 0.035 0.000 0.307 55 V C -0.111 176.082 176.094 0.164 0.000 0.985 55 V CA -1.116 61.214 62.300 0.050 0.000 1.291 55 V CB 0.326 32.194 31.823 0.076 0.000 0.933 55 V HN 0.330 8.463 8.190 -0.095 0.000 0.504 56 S N 1.156 116.917 115.700 0.101 0.000 1.352 56 S HA -0.195 4.433 4.470 0.263 0.000 0.248 56 S C -0.575 173.901 174.600 -0.207 0.000 0.649 56 S CA 1.145 59.461 58.200 0.193 0.000 1.126 56 S CB -0.667 62.757 63.200 0.373 0.000 1.240 56 S HN 0.354 8.688 8.310 0.040 0.000 0.498 57 G N -1.209 107.474 108.800 -0.194 0.000 3.212 57 G HA2 0.619 4.014 3.960 -0.941 0.000 0.188 57 G HA3 0.619 4.355 3.960 -0.372 0.000 0.188 57 G C -2.175 172.588 174.900 -0.228 0.000 1.254 57 G CA -0.975 43.839 45.100 -0.477 0.000 0.957 57 G HN -0.791 7.498 8.290 0.143 0.087 0.596 58 I N -4.003 116.461 120.570 -0.177 0.000 2.822 58 I HA 0.827 4.942 4.170 -0.336 -0.147 0.312 58 I C -1.621 174.249 176.117 -0.411 0.000 1.011 58 I CA -1.796 59.321 61.300 -0.304 0.000 1.105 58 I CB 3.175 40.988 38.000 -0.310 0.000 1.291 58 I HN 0.149 8.307 8.210 -0.086 0.000 0.474 59 K N 0.673 120.697 120.400 -0.626 0.000 2.469 59 K HA 0.629 4.927 4.320 -0.338 -0.181 0.254 59 K C -2.030 174.204 176.600 -0.610 0.000 0.939 59 K CA -1.772 54.191 56.287 -0.540 0.000 0.812 59 K CB 4.348 36.507 32.500 -0.568 0.000 1.301 59 K HN 0.347 8.209 8.250 -0.646 0.000 0.433 60 Y N 1.778 121.998 120.300 -0.133 0.000 2.376 60 Y HA 0.260 4.898 4.550 -0.079 -0.136 0.326 60 Y C -0.098 175.773 175.900 -0.049 0.000 0.970 60 Y CA -1.906 56.151 58.100 -0.071 0.000 1.248 60 Y CB 1.307 39.750 38.460 -0.029 0.000 1.117 60 Y HN 0.222 8.532 8.280 0.240 0.114 0.476 61 I N 1.638 122.223 120.570 0.025 0.000 2.301 61 I HA 0.865 5.340 4.170 0.047 -0.277 0.292 61 I C -1.344 174.772 176.117 -0.001 0.000 1.046 61 I CA -1.510 59.798 61.300 0.013 0.000 1.282 61 I CB 0.053 38.033 38.000 -0.034 0.000 1.409 61 I HN 0.778 8.961 8.210 -0.045 0.000 0.484 62 L N 6.224 127.437 121.223 -0.016 0.000 2.322 62 L HA 0.743 5.157 4.340 -0.096 -0.131 0.269 62 L C -1.828 174.916 176.870 -0.211 0.000 1.012 62 L CA -2.181 52.582 54.840 -0.129 0.000 0.815 62 L CB 4.357 46.298 42.059 -0.196 0.000 1.295 62 L HN 0.542 8.690 8.230 0.039 0.106 0.438 63 Q N 0.891 120.557 119.800 -0.223 0.000 2.454 63 Q HA 0.484 4.874 4.340 -0.193 -0.165 0.255 63 Q C -0.817 175.023 176.000 -0.268 0.000 1.034 63 Q CA -1.302 54.377 55.803 -0.206 0.000 0.736 63 Q CB 0.784 29.448 28.738 -0.123 0.000 1.210 63 Q HN -0.186 7.966 8.270 -0.197 0.000 0.500 64 V N 0.762 120.443 119.914 -0.388 0.000 2.863 64 V HA 0.350 4.286 4.120 -0.307 0.000 0.307 64 V C -1.674 174.311 176.094 -0.183 0.000 1.061 64 V CA -2.394 59.695 62.300 -0.351 0.000 1.024 64 V CB 2.187 33.665 31.823 -0.575 0.000 1.049 64 V HN 0.508 8.413 8.190 -0.475 0.000 0.471 65 E N 3.944 124.057 120.200 -0.145 0.000 2.256 65 E HA 0.408 4.713 4.350 -0.075 0.000 0.243 65 E C -1.078 175.494 176.600 -0.046 0.000 0.925 65 E CA -1.751 54.585 56.400 -0.106 0.000 0.748 65 E CB 1.312 30.909 29.700 -0.172 0.000 1.206 65 E HN -0.382 7.883 8.360 -0.158 0.000 0.428 66 I N 1.801 122.396 120.570 0.042 0.000 2.488 66 I HA 0.526 4.784 4.170 0.147 0.000 0.299 66 I C -1.976 174.311 176.117 0.284 0.000 0.984 66 I CA -2.609 58.783 61.300 0.152 0.000 1.250 66 I CB 1.154 39.251 38.000 0.161 0.000 1.389 66 I HN 0.328 8.566 8.210 0.047 0.000 0.488 67 G N 0.973 110.061 108.800 0.481 0.000 2.818 67 G HA2 0.543 4.791 3.960 0.480 0.000 0.286 67 G HA3 0.543 5.028 3.960 0.875 0.000 0.286 67 G C -2.227 173.037 174.900 0.605 0.000 1.364 67 G CA -1.464 44.025 45.100 0.648 0.000 0.938 67 G HN 0.385 8.995 8.290 0.534 0.000 0.490 68 R N -3.318 117.496 120.500 0.524 0.000 2.608 68 R HA 0.777 5.350 4.340 0.245 -0.086 0.255 68 R C -0.143 176.278 176.300 0.201 0.000 1.086 68 R CA -0.852 55.427 56.100 0.299 0.000 1.125 68 R CB 2.217 32.635 30.300 0.198 0.000 1.193 68 R HN 0.095 8.647 8.270 0.470 0.000 0.553 69 T N -3.616 110.978 114.554 0.066 0.000 2.636 69 T HA 0.116 4.570 4.350 -0.005 -0.108 0.298 69 T C -1.216 173.507 174.700 0.038 0.000 1.849 69 T CA -0.520 61.546 62.100 -0.056 0.000 0.963 69 T CB 1.602 70.244 68.868 -0.376 0.000 1.907 69 T HN -0.221 7.934 8.240 0.095 0.142 0.496 70 T N 0.685 115.262 114.554 0.037 0.000 3.273 70 T HA 0.208 4.612 4.350 0.089 0.000 0.254 70 T C -0.535 174.356 174.700 0.320 0.000 1.002 70 T CA -0.857 61.304 62.100 0.101 0.000 0.913 70 T CB -0.499 68.375 68.868 0.010 0.000 1.056 70 T HN 0.014 8.243 8.240 -0.017 0.000 0.576 71 c N -0.264 118.508 118.600 0.287 0.000 2.779 71 c HA 0.367 5.201 4.570 0.440 0.000 0.314 71 c C -1.984 171.977 174.090 -0.216 0.000 1.231 71 c CA -3.139 53.292 56.329 0.170 0.000 1.652 71 c CB 1.773 44.291 42.510 0.013 0.000 2.198 71 c HN -0.465 7.759 8.230 0.144 0.092 0.483 72 P HA 0.100 4.141 4.420 -0.733 -0.061 0.266 72 P C -0.967 176.176 177.300 -0.261 0.000 1.586 72 P CA -0.453 62.247 63.100 -0.666 0.000 1.088 72 P CB -1.207 30.031 31.700 -0.771 0.000 1.584 73 K N 0.988 121.306 120.400 -0.137 0.000 1.909 73 K HA -0.534 3.872 4.320 0.144 0.000 0.242 73 K C -0.327 176.294 176.600 0.036 0.000 1.617 73 K CA 1.637 57.939 56.287 0.025 0.000 0.522 73 K CB -2.265 30.243 32.500 0.013 0.000 0.770 73 K HN -0.529 7.634 8.250 -0.144 0.000 0.792 74 S N 2.042 117.776 115.700 0.058 0.000 2.374 74 S HA -0.153 4.341 4.470 0.040 0.000 0.207 74 S C 0.516 175.114 174.600 -0.002 0.000 1.042 74 S CA 2.070 60.291 58.200 0.034 0.000 1.034 74 S CB 0.146 63.372 63.200 0.042 0.000 1.018 74 S HN 0.141 8.501 8.310 0.082 0.000 0.419 75 S N 0.616 116.312 115.700 -0.008 0.000 2.632 75 S HA 0.064 4.528 4.470 -0.009 0.000 0.267 75 S C 0.170 174.744 174.600 -0.044 0.000 1.193 75 S CA 0.113 58.303 58.200 -0.017 0.000 1.003 75 S CB 1.040 64.235 63.200 -0.009 0.000 1.073 75 S HN -0.453 7.857 8.310 0.000 0.000 0.553 76 G N 0.212 108.993 108.800 -0.032 0.000 2.404 76 G HA2 -0.072 3.848 3.960 -0.065 0.000 0.253 76 G HA3 -0.072 3.844 3.960 -0.073 0.000 0.253 76 G C -2.035 172.868 174.900 0.005 0.000 1.253 76 G CA 0.130 45.203 45.100 -0.045 0.000 0.917 76 G HN -0.372 7.909 8.290 -0.015 0.000 0.480 77 D N 0.017 120.442 120.400 0.043 0.000 2.627 77 D HA 0.071 4.732 4.640 0.035 0.000 0.259 77 D C 0.483 176.824 176.300 0.068 0.000 1.164 77 D CA -0.686 53.347 54.000 0.056 0.000 1.087 77 D CB 1.681 42.522 40.800 0.069 0.000 1.217 77 D HN -0.038 8.372 8.370 0.066 0.000 0.630 78 L N -2.538 118.718 121.223 0.055 0.000 1.757 78 L HA -0.406 3.953 4.340 0.032 0.000 0.351 78 L C -0.792 176.101 176.870 0.040 0.000 1.119 78 L CA 0.908 55.775 54.840 0.045 0.000 1.232 78 L CB -0.281 41.811 42.059 0.054 0.000 0.609 78 L HN -0.021 8.237 8.230 0.046 0.000 0.267 79 Q N -2.030 117.790 119.800 0.033 0.000 2.784 79 Q HA 0.228 4.585 4.340 0.029 0.000 0.207 79 Q C -0.069 175.948 176.000 0.030 0.000 1.021 79 Q CA -0.302 55.519 55.803 0.028 0.000 0.417 79 Q CB 1.305 30.056 28.738 0.023 0.000 4.567 79 Q HN 0.112 8.399 8.270 0.029 0.000 0.306 80 S N 1.586 117.302 115.700 0.026 0.000 4.135 80 S HA -0.365 4.123 4.470 0.029 0.000 0.538 80 S C -0.232 174.385 174.600 0.028 0.000 1.060 80 S CA 1.477 59.694 58.200 0.028 0.000 3.492 80 S CB -0.681 62.534 63.200 0.025 0.000 2.226 80 S HN 0.245 8.570 8.310 0.024 0.000 0.457 81 c N 3.671 122.286 118.600 0.026 0.000 0.168 81 c HA -0.271 4.306 4.570 0.012 0.000 0.017 81 c C -1.274 172.814 174.090 -0.005 0.000 0.171 81 c CA 0.653 56.985 56.329 0.006 0.000 0.499 81 c CB 0.138 42.645 42.510 -0.004 0.000 3.212 81 c HN 0.219 8.467 8.230 0.030 0.000 1.118 82 E N -0.657 119.501 120.200 -0.070 0.000 2.375 82 E HA -0.022 4.324 4.350 -0.008 0.000 0.280 82 E C -1.284 175.261 176.600 -0.091 0.000 1.219 82 E CA -0.274 56.111 56.400 -0.024 0.000 0.973 82 E CB 2.736 32.492 29.700 0.094 0.000 1.166 82 E HN 0.050 8.336 8.360 -0.124 0.000 0.416 83 F N 1.828 121.845 119.950 0.112 0.000 2.859 83 F HA 0.103 4.821 4.527 0.120 -0.119 0.315 83 F C 0.036 175.898 175.800 0.104 0.000 1.207 83 F CA -1.096 56.962 58.000 0.096 0.000 1.370 83 F CB -1.102 37.930 39.000 0.052 0.000 1.314 83 F HN 0.448 9.101 8.300 0.589 0.000 0.555 84 H N 1.009 120.138 119.070 0.097 0.000 3.302 84 H HA -0.386 4.188 4.556 0.031 0.000 0.341 84 H C -1.450 173.910 175.328 0.054 0.000 1.049 84 H CA 0.228 56.307 56.048 0.053 0.000 1.073 84 H CB -0.698 29.085 29.762 0.035 0.000 1.565 84 H HN -0.270 8.018 8.280 0.190 0.106 0.375 85 D N 2.266 122.720 120.400 0.090 0.000 4.196 85 D HA -0.237 4.417 4.640 0.024 0.000 0.165 85 D C -1.880 174.426 176.300 0.011 0.000 1.013 85 D CA 1.666 55.646 54.000 -0.034 0.000 1.036 85 D CB -0.304 40.339 40.800 -0.263 0.000 0.604 85 D HN -0.079 8.396 8.370 0.176 0.000 0.660 86 E N -1.279 118.905 120.200 -0.025 0.000 3.898 86 E HA 0.326 4.905 4.350 0.087 -0.177 0.219 86 E C -1.643 174.956 176.600 -0.001 0.000 1.207 86 E CA -1.840 54.577 56.400 0.028 0.000 1.240 86 E CB -0.764 28.952 29.700 0.027 0.000 1.239 86 E HN 0.180 8.491 8.360 -0.081 0.000 0.422 87 P HA 0.250 4.615 4.420 -0.092 0.000 0.220 87 P C -0.291 177.021 177.300 0.021 0.000 1.778 87 P CA -0.935 62.102 63.100 -0.104 0.000 0.912 87 P CB -1.483 30.050 31.700 -0.278 0.000 1.861 88 E N -0.044 120.213 120.200 0.096 0.000 2.284 88 E HA -0.283 4.171 4.350 0.173 0.000 0.200 88 E C -0.048 176.687 176.600 0.225 0.000 1.008 88 E CA 2.498 58.985 56.400 0.146 0.000 0.829 88 E CB 0.150 29.883 29.700 0.056 0.000 0.744 88 E HN -0.111 8.201 8.360 0.056 0.082 0.491 89 M N -6.139 113.574 119.600 0.188 0.000 3.189 89 M HA 0.240 4.851 4.480 0.218 0.000 0.365 89 M C -1.897 174.475 176.300 0.122 0.000 1.447 89 M CA -0.948 54.455 55.300 0.171 0.000 0.739 89 M CB 0.313 32.949 32.600 0.059 0.000 1.411 89 M HN -0.566 7.728 8.290 0.098 0.055 0.494 90 A N 0.107 122.949 122.820 0.037 0.000 2.586 90 A HA 0.100 4.387 4.320 -0.056 0.000 0.291 90 A C -2.419 174.781 177.584 -0.641 0.000 1.062 90 A CA 0.416 52.346 52.037 -0.180 0.000 0.666 90 A CB 1.802 20.718 19.000 -0.141 0.000 1.281 90 A HN -0.202 7.956 8.150 0.116 0.061 0.421 91 K N -1.978 118.188 120.400 -0.390 0.000 4.868 91 K HA -0.317 3.902 4.320 -0.168 0.000 0.314 91 K C -2.131 174.044 176.600 -0.708 0.000 0.932 91 K CA 0.969 57.013 56.287 -0.406 0.000 0.998 91 K CB -0.599 31.698 32.500 -0.339 0.000 1.704 91 K HN 0.099 8.232 8.250 -0.195 0.000 0.426 92 Y N -0.520 119.789 120.300 0.016 0.000 2.853 92 Y HA 0.017 4.581 4.550 0.024 0.000 0.326 92 Y C -1.489 174.430 175.900 0.032 0.000 1.384 92 Y CA -0.923 57.175 58.100 -0.004 0.000 1.077 92 Y CB 3.385 41.793 38.460 -0.088 0.000 1.395 92 Y HN -0.404 7.865 8.280 -0.019 0.000 0.451 93 T N -0.630 114.068 114.554 0.241 0.000 3.578 93 T HA 0.142 4.565 4.350 0.123 0.000 0.343 93 T C -2.053 172.706 174.700 0.099 0.000 1.126 93 T CA -0.373 61.815 62.100 0.147 0.000 1.092 93 T CB 2.001 70.963 68.868 0.157 0.000 1.160 93 T HN 0.438 8.833 8.240 0.258 0.000 0.469 94 T N 5.300 119.890 114.554 0.062 0.000 2.913 94 T HA 0.391 4.872 4.350 -0.004 -0.133 0.287 94 T C -1.296 173.430 174.700 0.043 0.000 1.008 94 T CA -0.726 61.387 62.100 0.021 0.000 1.067 94 T CB 1.043 69.910 68.868 -0.001 0.000 0.996 94 T HN 0.065 8.343 8.240 0.064 0.000 0.513 95 c N 5.981 124.594 118.600 0.022 0.000 3.311 95 c HA 0.457 5.258 4.570 0.087 -0.178 0.325 95 c C -2.290 171.814 174.090 0.024 0.000 1.352 95 c CA -1.263 55.115 56.329 0.082 0.000 1.308 95 c CB 3.743 46.374 42.510 0.201 0.000 1.619 95 c HN 0.671 8.882 8.230 -0.032 0.000 0.469 96 T N 4.842 119.465 114.554 0.115 0.000 2.881 96 T HA 0.724 5.187 4.350 -0.123 -0.187 0.290 96 T C -1.649 173.254 174.700 0.337 0.000 1.000 96 T CA -1.223 60.914 62.100 0.063 0.000 0.978 96 T CB 2.254 71.139 68.868 0.028 0.000 0.997 96 T HN 0.135 8.348 8.240 0.171 0.130 0.443 97 F N 4.789 124.730 119.950 -0.016 0.000 2.385 97 F HA 0.355 5.026 4.527 -0.023 -0.157 0.336 97 F C -0.074 175.714 175.800 -0.020 0.000 1.100 97 F CA -3.764 54.224 58.000 -0.021 0.000 1.116 97 F CB 1.385 40.372 39.000 -0.023 0.000 1.166 97 F HN 0.334 8.486 8.300 -0.081 0.099 0.511 98 V N 4.711 124.718 119.914 0.154 0.000 2.276 98 V HA 0.196 4.505 4.120 0.072 -0.146 0.268 98 V C -1.437 174.678 176.094 0.035 0.000 1.032 98 V CA -1.676 60.663 62.300 0.066 0.000 0.810 98 V CB -0.857 30.979 31.823 0.022 0.000 1.060 98 V HN 0.071 8.324 8.190 0.104 0.000 0.446 99 V N 6.436 126.407 119.914 0.094 0.000 2.904 99 V HA 0.076 4.171 4.120 -0.042 0.000 0.305 99 V C -0.871 175.324 176.094 0.167 0.000 1.067 99 V CA -1.562 60.788 62.300 0.084 0.000 1.044 99 V CB 0.852 32.730 31.823 0.091 0.000 1.050 99 V HN 0.226 8.417 8.190 0.161 0.095 0.475 100 Y N 4.525 124.881 120.300 0.092 0.000 2.425 100 Y HA 0.481 5.254 4.550 0.142 -0.138 0.344 100 Y C -1.093 174.907 175.900 0.167 0.000 0.969 100 Y CA -1.293 56.881 58.100 0.124 0.000 1.052 100 Y CB 4.264 42.758 38.460 0.057 0.000 1.215 100 Y HN 0.357 8.747 8.280 0.184 0.000 0.451 101 S N 4.014 120.047 115.700 0.554 0.000 2.592 101 S HA 0.321 4.970 4.470 0.299 0.000 0.275 101 S C -2.188 172.562 174.600 0.251 0.000 1.169 101 S CA -0.072 58.343 58.200 0.358 0.000 0.958 101 S CB 1.541 64.939 63.200 0.329 0.000 1.095 101 S HN 0.599 9.255 8.310 0.577 0.000 0.471 102 I N 3.557 124.249 120.570 0.204 0.000 2.654 102 I HA 0.508 4.662 4.170 -0.026 0.000 0.282 102 I C -3.145 173.175 176.117 0.338 0.000 1.258 102 I CA -1.538 59.831 61.300 0.115 0.000 1.088 102 I CB 3.200 41.142 38.000 -0.097 0.000 1.316 102 I HN 0.273 8.538 8.210 0.227 0.082 0.448 103 P HA 0.147 4.704 4.420 0.228 0.000 0.251 103 P C -0.536 176.988 177.300 0.374 0.000 1.223 103 P CA 0.845 64.105 63.100 0.267 0.000 0.796 103 P CB 0.404 32.205 31.700 0.168 0.000 1.068 104 W N -2.644 118.683 121.300 0.046 0.000 2.800 104 W HA 0.024 4.702 4.660 0.030 0.000 0.249 104 W C -0.906 175.629 176.519 0.026 0.000 1.294 104 W CA 0.242 57.608 57.345 0.035 0.000 1.402 104 W CB 0.028 29.511 29.460 0.037 0.000 1.126 104 W HN -0.347 8.164 8.180 0.648 0.058 0.652 105 L N -2.046 119.158 121.223 -0.032 0.000 3.606 105 L HA -0.009 4.026 4.340 -0.508 0.000 0.336 105 L C -0.616 176.126 176.870 -0.213 0.000 1.300 105 L CA -0.751 53.695 54.840 -0.656 0.000 1.050 105 L CB 0.306 41.253 42.059 -1.853 0.000 1.439 105 L HN -0.811 7.805 8.230 0.711 0.041 0.621 106 N N -0.884 117.846 118.700 0.050 0.000 2.846 106 N HA -0.277 4.515 4.740 0.086 0.000 0.262 106 N C -1.750 173.830 175.510 0.116 0.000 1.137 106 N CA 1.042 54.130 53.050 0.063 0.000 0.666 106 N CB -0.782 37.697 38.487 -0.013 0.000 0.945 106 N HN 0.004 8.484 8.380 0.168 0.000 0.567 107 Q N -0.332 119.592 119.800 0.206 0.000 2.472 107 Q HA 0.334 4.730 4.340 0.092 0.000 0.281 107 Q C -2.095 174.007 176.000 0.169 0.000 0.997 107 Q CA -0.713 55.191 55.803 0.169 0.000 0.828 107 Q CB 4.018 32.895 28.738 0.232 0.000 1.443 107 Q HN 0.192 8.606 8.270 0.241 0.000 0.390 108 I N 0.482 121.132 120.570 0.132 0.000 2.710 108 I HA -0.048 4.365 4.170 0.252 -0.092 0.288 108 I C -1.921 174.339 176.117 0.238 0.000 1.683 108 I CA 0.519 61.942 61.300 0.205 0.000 1.107 108 I CB 1.414 39.530 38.000 0.193 0.000 1.590 108 I HN 0.345 8.595 8.210 0.065 0.000 0.448 109 K N 7.155 127.706 120.400 0.253 0.000 2.395 109 K HA 0.329 4.945 4.320 0.493 0.000 0.272 109 K C -2.595 173.837 176.600 -0.280 0.000 0.984 109 K CA -0.430 55.963 56.287 0.176 0.000 0.816 109 K CB 3.721 36.271 32.500 0.084 0.000 1.504 109 K HN 0.289 8.585 8.250 0.281 0.122 0.375 110 L N 1.067 121.906 121.223 -0.640 0.000 2.534 110 L HA 0.362 4.400 4.340 -0.503 0.000 0.259 110 L C -0.995 175.663 176.870 -0.353 0.000 1.108 110 L CA -0.453 53.910 54.840 -0.794 0.000 0.905 110 L CB -0.253 40.709 42.059 -1.828 0.000 1.138 110 L HN 0.221 8.214 8.230 -0.396 0.000 0.475 111 L N 4.980 126.125 121.223 -0.129 0.000 1.987 111 L HA -0.319 4.017 4.340 -0.007 0.000 0.230 111 L C -0.560 176.267 176.870 -0.072 0.000 1.089 111 L CA 2.505 57.321 54.840 -0.039 0.000 0.802 111 L CB 0.663 42.734 42.059 0.019 0.000 0.905 111 L HN 0.259 8.451 8.230 -0.064 0.000 0.441 112 E N -10.036 110.114 120.200 -0.083 0.000 2.154 112 E HA 0.035 4.315 4.350 -0.117 0.000 0.253 112 E C -2.225 174.340 176.600 -0.058 0.000 1.475 112 E CA -0.980 55.374 56.400 -0.077 0.000 0.933 112 E CB 0.956 30.642 29.700 -0.023 0.000 1.511 112 E HN -0.535 7.781 8.360 -0.074 0.000 0.467 113 S N -0.264 115.415 115.700 -0.035 0.000 2.577 113 S HA 0.275 5.021 4.470 0.171 -0.173 0.294 113 S C -0.288 174.385 174.600 0.122 0.000 1.161 113 S CA -1.091 57.148 58.200 0.065 0.000 1.143 113 S CB 0.455 63.635 63.200 -0.034 0.000 0.991 113 S HN 0.256 8.546 8.310 -0.033 0.000 0.475 114 K N 6.991 127.468 120.400 0.129 0.000 2.062 114 K HA -0.144 4.217 4.320 0.069 0.000 0.251 114 K C -1.197 175.464 176.600 0.102 0.000 1.113 114 K CA 0.593 56.935 56.287 0.091 0.000 1.096 114 K CB -0.868 31.673 32.500 0.069 0.000 1.099 114 K HN 0.223 8.560 8.250 0.145 0.000 0.350 115 c N 4.966 123.626 118.600 0.101 0.000 2.248 115 c HA 0.405 5.158 4.570 0.096 -0.125 0.320 115 c C -0.169 173.966 174.090 0.075 0.000 1.065 115 c CA -2.389 54.000 56.329 0.101 0.000 1.558 115 c CB -1.865 40.724 42.510 0.132 0.000 1.787 115 c HN 0.329 8.614 8.230 0.091 0.000 0.426 116 Q N 0.000 119.835 119.800 0.058 0.000 2.315 116 Q HA 0.000 4.363 4.340 0.038 0.000 0.214 116 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 116 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 116 Q HN 0.000 8.303 8.270 0.054 0.000 0.481