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 1x0n_1_A DATA FIRST_RESID 60 DATA SEQUENCE WFFGKIPRAK AEEMLSKQRH DGAFLIRESE SAPGDFSLSV KFGNDVQHFK DATA SEQUENCE VLRDGAGKYF LWVVKFNSLN ELVDYHRSTS VSRNQQIFLR DIEQVPQQPT 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 60 W HA 0.000 4.661 4.660 0.002 0.000 0.303 60 W C 0.000 176.684 176.519 0.275 0.000 1.175 60 W CA 0.000 57.371 57.345 0.044 0.000 1.226 60 W CB 0.000 29.342 29.460 -0.197 0.000 1.126 61 F N 4.096 124.085 119.950 0.066 0.000 2.375 61 F HA 0.610 5.633 4.527 0.555 -0.163 0.333 61 F C -1.773 174.099 175.800 0.119 0.000 1.104 61 F CA -0.828 57.292 58.000 0.201 0.000 1.149 61 F CB 1.253 40.173 39.000 -0.133 0.000 1.190 61 F HN -0.636 7.505 8.300 -0.264 0.000 0.533 62 F N 5.106 124.553 119.950 -0.839 0.000 2.581 62 F HA 0.267 4.222 4.527 -0.954 0.000 0.311 62 F C -0.633 174.688 175.800 -0.798 0.000 1.113 62 F CA -0.454 57.042 58.000 -0.839 0.000 0.935 62 F CB 4.030 42.860 39.000 -0.283 0.000 1.232 62 F HN 0.439 8.784 8.300 0.075 0.000 0.445 63 G N 1.937 110.415 108.800 -0.538 0.000 2.434 63 G HA2 -0.315 3.667 3.960 0.038 0.000 0.150 63 G HA3 -0.315 3.589 3.960 -0.093 0.000 0.150 63 G C -1.116 173.802 174.900 0.029 0.000 1.744 63 G CA 0.835 45.858 45.100 -0.127 0.000 0.973 63 G HN 0.203 8.127 8.290 -0.610 0.000 0.397 64 K N 1.682 122.100 120.400 0.030 0.000 2.263 64 K HA 0.283 4.807 4.320 0.044 -0.178 0.282 64 K C -0.402 176.218 176.600 0.033 0.000 1.089 64 K CA -0.033 56.275 56.287 0.035 0.000 0.907 64 K CB -0.056 32.457 32.500 0.023 0.000 1.148 64 K HN 0.006 8.264 8.250 0.014 0.000 0.470 65 I N -0.041 120.548 120.570 0.032 0.000 2.656 65 I HA 0.500 4.675 4.170 0.007 0.000 0.292 65 I C -2.887 173.223 176.117 -0.011 0.000 1.144 65 I CA -3.873 57.432 61.300 0.008 0.000 1.038 65 I CB 2.752 40.749 38.000 -0.006 0.000 1.244 65 I HN -0.229 8.003 8.210 0.038 0.000 0.420 66 P HA 0.224 4.633 4.420 -0.017 0.000 0.271 66 P C 0.134 177.415 177.300 -0.032 0.000 1.218 66 P CA -0.846 62.240 63.100 -0.022 0.000 0.780 66 P CB 0.901 32.590 31.700 -0.019 0.000 0.901 67 R N 2.156 122.640 120.500 -0.026 0.000 2.174 67 R HA -0.472 3.855 4.340 -0.020 0.000 0.253 67 R C 1.506 177.793 176.300 -0.021 0.000 1.165 67 R CA 3.206 59.295 56.100 -0.018 0.000 0.984 67 R CB -1.106 29.192 30.300 -0.004 0.000 0.873 67 R HN 0.492 8.748 8.270 -0.024 0.000 0.456 68 A N -1.122 121.684 122.820 -0.024 0.000 1.845 68 A HA -0.074 4.508 4.320 -0.021 -0.274 0.215 68 A C 2.610 180.163 177.584 -0.051 0.000 1.195 68 A CA 2.637 54.657 52.037 -0.029 0.000 0.616 68 A CB -0.772 18.214 19.000 -0.022 0.000 0.832 68 A HN 0.250 8.360 8.150 -0.021 0.028 0.443 69 K N -0.732 119.631 120.400 -0.062 0.000 2.059 69 K HA -0.394 3.879 4.320 -0.078 0.000 0.212 69 K C 2.202 178.713 176.600 -0.148 0.000 1.050 69 K CA 2.970 59.201 56.287 -0.092 0.000 0.927 69 K CB -0.390 32.057 32.500 -0.088 0.000 0.714 69 K HN -0.529 7.692 8.250 -0.049 0.000 0.447 70 A N -1.701 121.025 122.820 -0.157 0.000 1.851 70 A HA -0.347 3.775 4.320 -0.329 0.000 0.216 70 A C 2.022 179.519 177.584 -0.146 0.000 1.195 70 A CA 3.203 55.121 52.037 -0.198 0.000 0.622 70 A CB -0.937 17.986 19.000 -0.128 0.000 0.831 70 A HN -0.479 7.598 8.150 -0.118 0.002 0.444 71 E N -1.854 118.294 120.200 -0.086 0.000 2.147 71 E HA -0.484 3.829 4.350 -0.062 0.000 0.199 71 E C 2.877 179.430 176.600 -0.078 0.000 1.005 71 E CA 3.317 59.677 56.400 -0.065 0.000 0.810 71 E CB -0.389 29.288 29.700 -0.037 0.000 0.736 71 E HN -0.408 7.912 8.360 -0.067 0.000 0.460 72 E N -1.432 118.716 120.200 -0.087 0.000 2.107 72 E HA -0.176 4.135 4.350 -0.065 0.000 0.191 72 E C 2.608 179.145 176.600 -0.104 0.000 0.982 72 E CA 2.491 58.842 56.400 -0.082 0.000 0.809 72 E CB -0.165 29.492 29.700 -0.072 0.000 0.756 72 E HN -0.583 7.611 8.360 -0.090 0.112 0.459 73 M N -1.839 117.668 119.600 -0.155 0.000 2.159 73 M HA -0.269 4.125 4.480 -0.144 0.000 0.263 73 M C 2.273 178.484 176.300 -0.148 0.000 1.063 73 M CA 1.717 56.906 55.300 -0.185 0.000 1.110 73 M CB -0.700 31.688 32.600 -0.353 0.000 1.374 73 M HN -0.291 7.794 8.290 -0.177 0.099 0.411 74 L N -4.286 116.854 121.223 -0.138 0.000 2.068 74 L HA -0.255 4.011 4.340 -0.123 0.000 0.204 74 L C 2.752 179.563 176.870 -0.097 0.000 1.076 74 L CA 2.613 57.383 54.840 -0.115 0.000 0.753 74 L CB -0.630 41.367 42.059 -0.103 0.000 0.910 74 L HN -0.129 8.004 8.230 -0.141 0.012 0.439 75 S N 1.111 116.762 115.700 -0.081 0.000 2.370 75 S HA -0.312 4.125 4.470 -0.055 0.000 0.226 75 S C 1.651 176.211 174.600 -0.067 0.000 1.033 75 S CA 3.156 61.319 58.200 -0.062 0.000 1.011 75 S CB -0.200 62.971 63.200 -0.049 0.000 0.852 75 S HN 0.194 8.455 8.310 -0.082 0.000 0.457 76 K N -1.498 118.858 120.400 -0.073 0.000 2.281 76 K HA -0.287 3.999 4.320 -0.055 0.000 0.203 76 K C 0.532 177.078 176.600 -0.090 0.000 1.046 76 K CA 1.416 57.662 56.287 -0.069 0.000 0.938 76 K CB -0.377 32.084 32.500 -0.064 0.000 0.737 76 K HN -0.208 7.887 8.250 -0.078 0.108 0.458 77 Q N -0.579 119.147 119.800 -0.124 0.000 2.870 77 Q HA -0.165 4.048 4.340 -0.213 0.000 0.193 77 Q C 0.737 176.618 176.000 -0.198 0.000 1.148 77 Q CA 0.988 56.667 55.803 -0.206 0.000 1.212 77 Q CB 0.347 28.931 28.738 -0.256 0.000 1.290 77 Q HN -0.401 7.624 8.270 -0.115 0.176 0.686 78 R N -2.192 118.109 120.500 -0.331 0.000 2.492 78 R HA 0.282 4.577 4.340 -0.074 0.000 0.219 78 R C -0.101 176.180 176.300 -0.031 0.000 0.886 78 R CA 0.016 56.030 56.100 -0.144 0.000 1.003 78 R CB 0.434 30.704 30.300 -0.051 0.000 1.345 78 R HN 0.416 8.293 8.270 -0.654 0.000 0.631 79 H N 1.451 120.535 119.070 0.023 0.000 2.344 79 H HA 0.159 4.736 4.556 0.034 0.000 0.333 79 H C -1.501 173.848 175.328 0.035 0.000 1.607 79 H CA -1.281 54.787 56.048 0.034 0.000 1.455 79 H CB 0.874 30.664 29.762 0.047 0.000 1.716 79 H HN -0.422 7.307 8.280 -0.919 0.000 0.646 80 D N -2.684 117.834 120.400 0.196 0.000 2.549 80 D HA 0.183 4.875 4.640 0.088 0.000 0.251 80 D C -0.851 175.532 176.300 0.138 0.000 1.153 80 D CA -0.007 54.068 54.000 0.126 0.000 0.861 80 D CB 1.997 42.865 40.800 0.113 0.000 1.207 80 D HN 0.064 8.576 8.370 0.238 0.000 0.543 81 G N 1.806 110.657 108.800 0.084 0.000 2.151 81 G HA2 -0.279 3.743 3.960 -0.064 0.000 0.140 81 G HA3 -0.279 3.897 3.960 0.150 -0.126 0.140 81 G C -1.468 173.486 174.900 0.090 0.000 1.020 81 G CA -0.075 45.064 45.100 0.066 0.000 0.688 81 G HN -0.152 8.159 8.290 0.035 0.000 0.500 82 A N 0.510 123.359 122.820 0.048 0.000 2.524 82 A HA 0.139 4.720 4.320 0.101 -0.200 0.250 82 A C -0.865 176.742 177.584 0.040 0.000 1.078 82 A CA 0.026 52.085 52.037 0.037 0.000 0.761 82 A CB 0.237 19.207 19.000 -0.050 0.000 1.012 82 A HN -0.199 7.960 8.150 0.015 0.000 0.500 83 F N 0.345 120.293 119.950 -0.004 0.000 2.492 83 F HA 0.804 5.486 4.527 -0.040 -0.180 0.327 83 F C -2.135 173.709 175.800 0.073 0.000 1.079 83 F CA -3.018 54.976 58.000 -0.010 0.000 0.967 83 F CB 3.036 42.004 39.000 -0.053 0.000 1.169 83 F HN -0.434 7.849 8.300 -0.029 0.000 0.472 84 L N 1.260 122.571 121.223 0.146 0.000 2.580 84 L HA 0.494 5.106 4.340 0.189 -0.159 0.266 84 L C -1.854 175.190 176.870 0.291 0.000 0.955 84 L CA -0.669 54.261 54.840 0.150 0.000 0.886 84 L CB 3.708 45.737 42.059 -0.050 0.000 1.263 84 L HN -0.120 8.154 8.230 0.230 0.094 0.406 85 I N 7.540 128.402 120.570 0.486 0.000 2.325 85 I HA 0.554 5.189 4.170 0.377 -0.239 0.291 85 I C -1.246 175.195 176.117 0.541 0.000 1.019 85 I CA -0.771 60.831 61.300 0.503 0.000 1.302 85 I CB 0.909 39.255 38.000 0.578 0.000 1.401 85 I HN 0.205 8.807 8.210 0.654 0.000 0.485 86 R N 5.574 126.311 120.500 0.394 0.000 2.664 86 R HA 0.935 5.707 4.340 0.355 -0.219 0.286 86 R C -1.396 175.093 176.300 0.314 0.000 0.967 86 R CA -3.204 53.088 56.100 0.319 0.000 0.933 86 R CB 3.051 33.444 30.300 0.154 0.000 1.146 86 R HN 0.742 9.207 8.270 0.324 0.000 0.468 87 E N 1.386 121.747 120.200 0.268 0.000 2.207 87 E HA 0.413 4.881 4.350 -0.014 -0.127 0.270 87 E C -0.690 175.932 176.600 0.037 0.000 0.927 87 E CA -2.332 54.125 56.400 0.096 0.000 0.799 87 E CB 3.419 33.192 29.700 0.121 0.000 1.172 87 E HN -0.232 8.291 8.360 0.271 0.000 0.404 88 S N 3.751 119.431 115.700 -0.032 0.000 2.612 88 S HA -0.223 4.245 4.470 -0.004 0.000 0.253 88 S C 0.427 175.023 174.600 -0.007 0.000 1.346 88 S CA 1.089 59.278 58.200 -0.019 0.000 0.976 88 S CB 0.653 63.830 63.200 -0.037 0.000 0.949 88 S HN 0.563 8.816 8.310 -0.095 0.000 0.584 89 E N 0.599 120.797 120.200 -0.004 0.000 2.094 89 E HA -0.011 4.344 4.350 0.009 0.000 0.193 89 E C 1.593 178.191 176.600 -0.004 0.000 0.950 89 E CA 2.007 58.407 56.400 0.001 0.000 0.842 89 E CB 0.155 29.856 29.700 0.002 0.000 0.816 89 E HN 0.361 8.717 8.360 -0.007 0.000 0.465 90 S N -0.672 115.023 115.700 -0.008 0.000 2.540 90 S HA 0.092 4.558 4.470 -0.007 0.000 0.218 90 S C -1.121 173.470 174.600 -0.015 0.000 0.977 90 S CA -0.381 57.813 58.200 -0.009 0.000 0.918 90 S CB 0.662 63.858 63.200 -0.006 0.000 0.806 90 S HN -0.349 7.956 8.310 -0.008 0.000 0.496 91 A N 2.392 125.199 122.820 -0.023 0.000 2.838 91 A HA 0.319 4.625 4.320 -0.023 0.000 0.337 91 A C -2.473 175.077 177.584 -0.055 0.000 1.383 91 A CA -2.391 49.627 52.037 -0.032 0.000 0.985 91 A CB -0.376 18.606 19.000 -0.030 0.000 1.157 91 A HN -0.345 7.726 8.150 -0.023 0.065 0.497 92 P HA 0.035 4.567 4.420 -0.081 -0.160 0.271 92 P C 0.282 177.542 177.300 -0.067 0.000 1.233 92 P CA -0.359 62.705 63.100 -0.059 0.000 0.764 92 P CB -0.148 31.535 31.700 -0.028 0.000 0.825 93 G N 5.307 114.031 108.800 -0.127 0.000 2.154 93 G HA2 -0.354 3.594 3.960 -0.020 0.000 0.186 93 G HA3 -0.354 3.599 3.960 -0.012 0.000 0.186 93 G C -1.292 173.543 174.900 -0.107 0.000 1.000 93 G CA -0.212 44.844 45.100 -0.072 0.000 0.664 93 G HN 0.112 8.279 8.290 -0.205 0.000 0.513 94 D N 0.322 120.565 120.400 -0.262 0.000 2.163 94 D HA 0.250 4.878 4.640 -0.019 0.000 0.248 94 D C -1.969 174.080 176.300 -0.419 0.000 1.035 94 D CA -0.506 53.385 54.000 -0.182 0.000 0.872 94 D CB 2.005 42.748 40.800 -0.094 0.000 1.183 94 D HN -0.856 7.335 8.370 -0.298 0.000 0.445 95 F N 1.511 121.526 119.950 0.109 0.000 2.581 95 F HA 0.312 5.055 4.527 0.136 -0.134 0.311 95 F C -1.739 174.122 175.800 0.101 0.000 1.113 95 F CA -1.089 56.977 58.000 0.109 0.000 0.935 95 F CB 4.350 43.387 39.000 0.060 0.000 1.232 95 F HN -0.046 8.364 8.300 0.184 0.000 0.445 96 S N 2.173 118.068 115.700 0.324 0.000 2.672 96 S HA 0.363 4.952 4.470 0.199 0.000 0.291 96 S C -1.846 172.897 174.600 0.238 0.000 1.145 96 S CA -0.583 57.744 58.200 0.211 0.000 1.013 96 S CB 2.848 66.106 63.200 0.097 0.000 1.017 96 S HN 0.477 9.024 8.310 0.395 0.000 0.487 97 L N 5.618 126.986 121.223 0.241 0.000 2.326 97 L HA 0.348 4.964 4.340 0.265 -0.116 0.278 97 L C -1.996 175.039 176.870 0.275 0.000 1.092 97 L CA -1.240 53.755 54.840 0.258 0.000 0.810 97 L CB 1.784 43.977 42.059 0.222 0.000 1.153 97 L HN -0.040 8.334 8.230 0.241 0.000 0.439 98 S N 6.087 121.923 115.700 0.227 0.000 2.733 98 S HA 0.403 5.131 4.470 0.218 -0.127 0.307 98 S C -1.314 173.346 174.600 0.099 0.000 1.127 98 S CA -1.400 56.902 58.200 0.169 0.000 1.097 98 S CB 0.876 64.138 63.200 0.103 0.000 1.003 98 S HN 0.355 8.687 8.310 0.229 0.115 0.477 99 V N 7.776 127.715 119.914 0.040 0.000 2.732 99 V HA 0.554 4.886 4.120 -0.071 -0.255 0.310 99 V C -2.141 173.743 176.094 -0.351 0.000 1.053 99 V CA -2.298 59.905 62.300 -0.162 0.000 0.957 99 V CB 4.241 35.883 31.823 -0.300 0.000 1.018 99 V HN 0.272 8.518 8.190 0.093 0.000 0.452 100 K N 4.274 124.452 120.400 -0.370 0.000 2.234 100 K HA 0.163 4.370 4.320 -0.188 0.000 0.277 100 K C -1.621 174.778 176.600 -0.335 0.000 1.038 100 K CA -0.482 55.646 56.287 -0.265 0.000 0.888 100 K CB 1.245 33.672 32.500 -0.122 0.000 1.091 100 K HN -0.127 7.945 8.250 -0.296 0.000 0.467 101 F N 7.148 127.120 119.950 0.036 0.000 2.434 101 F HA 0.170 4.719 4.527 0.036 0.000 0.367 101 F C 0.225 176.032 175.800 0.011 0.000 1.093 101 F CA -2.347 55.671 58.000 0.030 0.000 1.085 101 F CB 0.368 39.389 39.000 0.035 0.000 1.322 101 F HN 0.474 8.784 8.300 0.018 0.000 0.452 102 G N 7.413 116.328 108.800 0.192 0.000 2.565 102 G HA2 -0.504 3.507 3.960 0.085 0.000 0.295 102 G HA3 -0.504 3.515 3.960 0.098 0.000 0.295 102 G C -0.383 174.557 174.900 0.066 0.000 1.165 102 G CA 1.314 46.477 45.100 0.105 0.000 0.977 102 G HN 0.253 8.662 8.290 0.199 0.000 0.546 103 N N 5.009 123.740 118.700 0.051 0.000 2.279 103 N HA 0.183 4.937 4.740 0.023 0.000 0.226 103 N C -1.489 174.038 175.510 0.028 0.000 1.126 103 N CA -0.314 52.754 53.050 0.030 0.000 0.846 103 N CB 0.192 38.691 38.487 0.020 0.000 1.050 103 N HN 0.225 8.637 8.380 0.054 0.000 0.502 104 D N -1.157 119.270 120.400 0.046 0.000 2.964 104 D HA 0.251 4.900 4.640 0.014 0.000 0.234 104 D C -1.924 174.396 176.300 0.033 0.000 1.223 104 D CA -0.555 53.466 54.000 0.034 0.000 0.889 104 D CB 4.075 44.897 40.800 0.038 0.000 1.609 104 D HN -0.512 7.807 8.370 0.071 0.094 0.523 105 V N 3.599 123.509 119.914 -0.007 0.000 2.334 105 V HA 0.023 4.205 4.120 -0.054 -0.094 0.267 105 V C -0.583 175.462 176.094 -0.081 0.000 1.040 105 V CA -0.012 62.266 62.300 -0.037 0.000 0.866 105 V CB -0.098 31.709 31.823 -0.027 0.000 1.019 105 V HN 0.427 8.611 8.190 -0.009 0.000 0.468 106 Q N 6.407 126.151 119.800 -0.093 0.000 2.185 106 Q HA 0.227 4.304 4.340 -0.439 0.000 0.225 106 Q C -1.524 174.327 176.000 -0.247 0.000 0.983 106 Q CA -0.970 54.690 55.803 -0.237 0.000 0.950 106 Q CB 2.751 31.508 28.738 0.031 0.000 1.176 106 Q HN 0.082 8.310 8.270 -0.069 0.000 0.510 107 H N -5.726 113.176 119.070 -0.279 0.000 3.014 107 H HA 0.536 5.209 4.556 0.038 -0.094 0.337 107 H C -1.680 173.321 175.328 -0.544 0.000 1.320 107 H CA -1.556 54.377 56.048 -0.192 0.000 1.128 107 H CB 3.155 32.877 29.762 -0.066 0.000 1.862 107 H HN 0.072 7.792 8.280 -0.933 0.000 0.536 108 F N -0.947 119.161 119.950 0.263 0.000 2.671 108 F HA 0.141 4.778 4.527 0.184 0.000 0.332 108 F C -0.655 175.199 175.800 0.090 0.000 1.189 108 F CA -0.678 57.416 58.000 0.157 0.000 0.988 108 F CB 2.895 41.956 39.000 0.102 0.000 1.258 108 F HN 0.689 9.143 8.300 0.429 0.104 0.471 109 K N 5.169 125.676 120.400 0.178 0.000 2.436 109 K HA -0.099 4.290 4.320 0.116 0.000 0.282 109 K C -0.650 176.026 176.600 0.127 0.000 1.044 109 K CA 0.753 57.109 56.287 0.116 0.000 1.028 109 K CB 0.222 32.758 32.500 0.059 0.000 0.919 109 K HN 0.378 8.717 8.250 0.148 0.000 0.474 110 V N 5.414 125.429 119.914 0.168 0.000 2.498 110 V HA 0.011 4.226 4.120 0.158 0.000 0.279 110 V C -0.681 175.542 176.094 0.216 0.000 1.048 110 V CA 0.372 62.785 62.300 0.189 0.000 0.967 110 V CB 0.626 32.571 31.823 0.204 0.000 0.988 110 V HN -0.211 8.090 8.190 0.186 0.000 0.473 111 L N 5.514 126.879 121.223 0.236 0.000 2.347 111 L HA 0.341 4.804 4.340 0.204 0.000 0.268 111 L C -1.202 175.648 176.870 -0.034 0.000 1.019 111 L CA -1.819 53.170 54.840 0.250 0.000 0.806 111 L CB 1.850 44.180 42.059 0.452 0.000 1.339 111 L HN 0.115 8.503 8.230 0.263 0.000 0.463 112 R N -3.407 117.007 120.500 -0.143 0.000 2.690 112 R HA 0.639 4.225 4.340 -1.484 -0.136 0.269 112 R C -2.110 174.061 176.300 -0.214 0.000 1.037 112 R CA -1.257 54.468 56.100 -0.627 0.000 0.877 112 R CB 3.386 33.435 30.300 -0.418 0.000 1.255 112 R HN -0.018 8.340 8.270 0.146 0.000 0.467 113 D N -0.248 120.002 120.400 -0.250 0.000 2.736 113 D HA 0.192 4.861 4.640 0.049 0.000 0.223 113 D C 0.319 176.596 176.300 -0.039 0.000 1.231 113 D CA -0.134 53.896 54.000 0.051 0.000 0.818 113 D CB 3.292 44.305 40.800 0.354 0.000 1.587 113 D HN 0.110 8.150 8.370 -0.550 0.000 0.463 114 G N 4.045 112.835 108.800 -0.016 0.000 3.206 114 G HA2 -0.326 3.628 3.960 -0.011 0.000 0.217 114 G HA3 -0.326 3.613 3.960 -0.036 0.000 0.217 114 G C -1.012 173.854 174.900 -0.057 0.000 1.350 114 G CA 0.909 45.990 45.100 -0.031 0.000 0.836 114 G HN 0.373 8.668 8.290 0.008 0.000 0.548 115 A N 0.526 123.282 122.820 -0.107 0.000 2.373 115 A HA 0.163 4.440 4.320 -0.073 0.000 0.190 115 A C -0.794 176.685 177.584 -0.175 0.000 1.544 115 A CA 1.396 53.370 52.037 -0.104 0.000 1.699 115 A CB 0.158 19.114 19.000 -0.073 0.000 1.614 115 A HN -0.203 7.782 8.150 -0.154 0.073 0.667 116 G N -2.072 106.564 108.800 -0.273 0.000 2.663 116 G HA2 0.108 3.788 3.960 -0.466 0.000 0.200 116 G HA3 0.108 3.888 3.960 -0.301 0.000 0.200 116 G C -0.584 173.691 174.900 -1.041 0.000 1.114 116 G CA -0.407 44.398 45.100 -0.490 0.000 0.861 116 G HN 0.140 8.292 8.290 -0.231 0.000 0.702 117 K N 3.017 123.053 120.400 -0.605 0.000 2.504 117 K HA -0.147 4.150 4.320 -0.358 -0.191 0.278 117 K C -0.517 175.546 176.600 -0.895 0.000 1.025 117 K CA 1.266 57.228 56.287 -0.542 0.000 1.093 117 K CB -0.503 31.838 32.500 -0.264 0.000 0.873 117 K HN -0.245 7.782 8.250 -0.371 0.000 0.483 118 Y N 1.749 121.800 120.300 -0.415 0.000 2.602 118 Y HA 0.739 4.872 4.550 -0.959 -0.158 0.330 118 Y C -0.388 175.159 175.900 -0.589 0.000 1.114 118 Y CA -2.289 55.444 58.100 -0.612 0.000 1.182 118 Y CB 2.611 40.927 38.460 -0.240 0.000 1.305 118 Y HN -0.262 7.989 8.280 -0.047 0.000 0.502 119 F N -8.351 111.685 119.950 0.143 0.000 2.978 119 F HA 0.505 5.100 4.527 0.004 -0.065 0.324 119 F C -2.365 173.437 175.800 0.004 0.000 1.157 119 F CA -1.390 56.622 58.000 0.019 0.000 0.879 119 F CB 0.592 39.553 39.000 -0.065 0.000 1.364 119 F HN 0.146 8.367 8.300 -0.130 0.000 0.465 120 L N -1.742 119.630 121.223 0.249 0.000 3.112 120 L HA 0.370 4.652 4.340 -0.097 0.000 0.166 120 L C 0.708 177.363 176.870 -0.359 0.000 1.170 120 L CA 1.021 55.796 54.840 -0.108 0.000 0.854 120 L CB 1.457 43.447 42.059 -0.115 0.000 1.424 120 L HN -0.125 8.253 8.230 0.246 0.000 0.542 121 W N -1.518 119.842 121.300 0.099 0.000 3.434 121 W HA 0.036 4.706 4.660 0.016 0.000 0.238 121 W C 0.736 177.219 176.519 -0.060 0.000 0.910 121 W CA 1.141 58.502 57.345 0.027 0.000 2.222 121 W CB 0.204 29.701 29.460 0.063 0.000 1.131 121 W HN -0.070 8.272 8.180 0.269 0.000 0.636 122 V N -4.748 115.296 119.914 0.217 0.000 3.382 122 V HA 0.211 4.309 4.120 -0.037 0.000 0.296 122 V C -0.472 175.584 176.094 -0.064 0.000 1.529 122 V CA -0.336 61.983 62.300 0.032 0.000 1.048 122 V CB 1.126 32.973 31.823 0.040 0.000 0.878 122 V HN -0.565 7.834 8.190 0.348 0.000 0.442 123 V N 3.523 123.399 119.914 -0.063 0.000 2.472 123 V HA 0.165 4.027 4.120 -0.431 0.000 0.290 123 V C -2.112 173.773 176.094 -0.347 0.000 1.037 123 V CA -0.697 61.393 62.300 -0.350 0.000 0.908 123 V CB 1.673 33.161 31.823 -0.559 0.000 0.985 123 V HN -0.524 7.720 8.190 0.089 0.000 0.454 124 K N 3.320 123.321 120.400 -0.666 0.000 2.512 124 K HA 0.780 5.151 4.320 -0.196 -0.169 0.263 124 K C -1.974 174.057 176.600 -0.949 0.000 0.966 124 K CA -1.751 54.269 56.287 -0.444 0.000 0.851 124 K CB 3.313 35.851 32.500 0.062 0.000 1.395 124 K HN -0.321 7.411 8.250 -0.864 0.000 0.440 125 F N -2.377 117.584 119.950 0.017 0.000 2.789 125 F HA 0.229 4.747 4.527 -0.015 0.000 0.319 125 F C -0.832 174.983 175.800 0.025 0.000 1.168 125 F CA -0.987 57.016 58.000 0.005 0.000 0.934 125 F CB 3.755 42.753 39.000 -0.002 0.000 1.375 125 F HN 0.140 8.417 8.300 -0.039 0.000 0.480 126 N N 0.298 119.154 118.700 0.261 0.000 2.220 126 N HA -0.097 4.680 4.740 0.061 0.000 0.182 126 N C -0.308 175.345 175.510 0.239 0.000 1.023 126 N CA 1.799 54.936 53.050 0.146 0.000 0.856 126 N CB 0.644 39.189 38.487 0.097 0.000 0.997 126 N HN 0.394 8.956 8.380 0.303 0.000 0.429 127 S N -2.103 113.732 115.700 0.225 0.000 2.621 127 S HA 0.104 4.760 4.470 0.311 0.000 0.302 127 S C 0.884 175.513 174.600 0.049 0.000 1.093 127 S CA -1.766 56.543 58.200 0.181 0.000 1.017 127 S CB 1.764 65.011 63.200 0.079 0.000 1.077 127 S HN -0.450 7.967 8.310 0.178 0.000 0.517 128 L N 3.474 124.565 121.223 -0.220 0.000 2.191 128 L HA -0.191 3.879 4.340 -0.450 0.000 0.212 128 L C 1.094 177.877 176.870 -0.144 0.000 1.103 128 L CA 2.131 56.742 54.840 -0.381 0.000 0.769 128 L CB -0.266 41.419 42.059 -0.624 0.000 0.908 128 L HN 0.637 8.720 8.230 -0.245 0.000 0.438 129 N N -1.684 117.047 118.700 0.052 0.000 2.205 129 N HA -0.370 4.546 4.740 0.293 0.000 0.186 129 N C 1.765 177.211 175.510 -0.106 0.000 1.015 129 N CA 3.227 56.354 53.050 0.128 0.000 0.862 129 N CB -0.465 38.134 38.487 0.187 0.000 0.986 129 N HN -0.374 8.014 8.380 0.065 0.030 0.429 130 E N -0.355 119.725 120.200 -0.200 0.000 2.204 130 E HA -0.212 3.851 4.350 -0.479 0.000 0.194 130 E C 2.194 178.429 176.600 -0.609 0.000 0.989 130 E CA 2.442 58.519 56.400 -0.539 0.000 0.824 130 E CB -0.301 28.943 29.700 -0.761 0.000 0.756 130 E HN -0.550 7.624 8.360 -0.114 0.117 0.477 131 L N -0.549 120.564 121.223 -0.184 0.000 2.007 131 L HA -0.213 4.370 4.340 0.405 0.000 0.205 131 L C 2.145 178.983 176.870 -0.054 0.000 1.073 131 L CA 3.472 58.373 54.840 0.102 0.000 0.744 131 L CB 0.000 42.128 42.059 0.115 0.000 0.898 131 L HN -0.433 7.561 8.230 -0.142 0.150 0.435 132 V N -3.529 116.161 119.914 -0.373 0.000 2.392 132 V HA -0.534 3.121 4.120 -0.774 0.000 0.249 132 V C 1.767 177.569 176.094 -0.486 0.000 1.059 132 V CA 3.894 65.771 62.300 -0.704 0.000 1.051 132 V CB -1.181 29.914 31.823 -1.213 0.000 0.658 132 V HN -0.457 7.479 8.190 -0.423 0.000 0.455 133 D N 0.106 120.323 120.400 -0.306 0.000 2.085 133 D HA -0.326 4.191 4.640 -0.206 0.000 0.199 133 D C 1.595 177.769 176.300 -0.210 0.000 0.981 133 D CA 3.744 57.612 54.000 -0.221 0.000 0.834 133 D CB 0.669 41.364 40.800 -0.174 0.000 0.992 133 D HN -0.571 7.608 8.370 -0.292 0.016 0.457 134 Y N 0.282 120.393 120.300 -0.315 0.000 2.139 134 Y HA -0.512 3.897 4.550 -0.235 0.000 0.282 134 Y C 1.978 177.733 175.900 -0.241 0.000 1.179 134 Y CA 3.406 61.351 58.100 -0.259 0.000 1.161 134 Y CB -0.223 38.136 38.460 -0.168 0.000 0.970 134 Y HN -0.285 7.783 8.280 -0.177 0.106 0.511 135 H N -2.306 116.485 119.070 -0.463 0.000 2.502 135 H HA -0.029 4.193 4.556 -0.764 -0.125 0.283 135 H C 2.555 177.650 175.328 -0.389 0.000 1.015 135 H CA 2.618 58.358 56.048 -0.513 0.000 1.298 135 H CB 0.240 29.830 29.762 -0.286 0.000 1.411 135 H HN -0.119 8.077 8.280 -0.131 0.005 0.556 136 R N -0.864 119.469 120.500 -0.277 0.000 2.148 136 R HA -0.234 4.125 4.340 -0.125 -0.094 0.227 136 R C 0.947 176.957 176.300 -0.482 0.000 1.103 136 R CA 2.534 58.483 56.100 -0.252 0.000 0.983 136 R CB -0.164 30.011 30.300 -0.209 0.000 0.874 136 R HN -0.464 7.473 8.270 -0.284 0.163 0.451 137 S N -4.460 110.874 115.700 -0.609 0.000 2.514 137 S HA 0.150 4.045 4.470 -0.958 0.000 0.223 137 S C -0.316 173.659 174.600 -1.043 0.000 1.046 137 S CA 1.020 58.737 58.200 -0.804 0.000 0.914 137 S CB 2.237 65.188 63.200 -0.415 0.000 0.807 137 S HN -0.485 7.498 8.310 -0.489 0.033 0.497 138 T N 3.577 117.680 114.554 -0.752 0.000 2.888 138 T HA 0.245 4.413 4.350 -0.304 0.000 0.284 138 T C -1.247 173.408 174.700 -0.076 0.000 1.017 138 T CA -1.303 60.528 62.100 -0.448 0.000 1.022 138 T CB 2.250 70.790 68.868 -0.546 0.000 1.013 138 T HN -0.430 7.309 8.240 -0.693 0.086 0.465 139 S N 3.936 119.805 115.700 0.282 0.000 2.540 139 S HA -0.293 4.446 4.470 0.450 0.000 0.272 139 S C -0.395 174.322 174.600 0.196 0.000 1.357 139 S CA 1.375 59.752 58.200 0.296 0.000 1.011 139 S CB 0.674 63.950 63.200 0.127 0.000 0.852 139 S HN 0.398 8.858 8.310 0.251 0.000 0.535 140 V N -0.247 119.757 119.914 0.150 0.000 3.151 140 V HA 0.252 4.500 4.120 0.214 0.000 0.235 140 V C -1.800 174.260 176.094 -0.057 0.000 1.501 140 V CA -0.574 61.767 62.300 0.068 0.000 1.211 140 V CB 2.234 33.994 31.823 -0.104 0.000 1.049 140 V HN 0.083 8.336 8.190 0.106 0.000 0.455 141 S N 1.084 116.771 115.700 -0.021 0.000 2.584 141 S HA 0.057 4.554 4.470 0.045 0.000 0.273 141 S C 0.337 174.879 174.600 -0.097 0.000 1.311 141 S CA 0.315 58.477 58.200 -0.063 0.000 1.034 141 S CB 1.502 64.523 63.200 -0.300 0.000 0.939 141 S HN -0.276 8.039 8.310 0.010 0.000 0.513 142 R N 2.894 123.348 120.500 -0.078 0.000 2.586 142 R HA 0.206 4.467 4.340 -0.132 0.000 0.306 142 R C -0.583 175.653 176.300 -0.107 0.000 1.079 142 R CA -0.031 56.001 56.100 -0.112 0.000 1.083 142 R CB -1.275 28.946 30.300 -0.131 0.000 1.306 142 R HN 0.379 8.647 8.270 -0.004 0.000 0.567 143 N N -1.071 117.546 118.700 -0.139 0.000 2.509 143 N HA 0.088 4.764 4.740 -0.106 0.000 0.254 143 N C -0.574 174.845 175.510 -0.151 0.000 1.064 143 N CA 0.806 53.773 53.050 -0.139 0.000 0.865 143 N CB 2.961 41.352 38.487 -0.160 0.000 1.659 143 N HN -0.388 7.796 8.380 -0.171 0.093 0.495 144 Q N -0.446 119.232 119.800 -0.203 0.000 2.873 144 Q HA 0.343 4.599 4.340 -0.140 0.000 0.297 144 Q C -1.740 174.150 176.000 -0.184 0.000 1.064 144 Q CA -1.175 54.519 55.803 -0.181 0.000 0.816 144 Q CB 4.020 32.641 28.738 -0.195 0.000 1.481 144 Q HN -0.264 7.847 8.270 -0.265 0.000 0.488 145 Q N 0.269 119.959 119.800 -0.183 0.000 2.563 145 Q HA 0.161 4.370 4.340 -0.218 0.000 0.232 145 Q C -1.322 174.461 176.000 -0.362 0.000 1.106 145 Q CA -0.590 55.066 55.803 -0.244 0.000 0.913 145 Q CB -0.389 28.220 28.738 -0.215 0.000 1.175 145 Q HN 0.307 8.480 8.270 -0.162 0.000 0.540 146 I N 1.624 122.000 120.570 -0.324 0.000 2.828 146 I HA 0.171 4.092 4.170 -0.415 0.000 0.302 146 I C -1.872 174.127 176.117 -0.196 0.000 1.101 146 I CA -0.959 60.182 61.300 -0.266 0.000 1.031 146 I CB 3.832 41.886 38.000 0.090 0.000 1.231 146 I HN -0.413 7.662 8.210 -0.226 0.000 0.427 147 F N -0.159 119.846 119.950 0.091 0.000 2.557 147 F HA 0.278 4.815 4.527 0.018 0.000 0.336 147 F C 0.048 175.885 175.800 0.061 0.000 1.058 147 F CA -3.065 54.960 58.000 0.042 0.000 0.988 147 F CB 2.319 41.321 39.000 0.004 0.000 1.275 147 F HN -0.042 8.214 8.300 -0.074 0.000 0.488 148 L N 1.969 123.314 121.223 0.204 0.000 2.407 148 L HA -0.061 4.526 4.340 0.179 -0.140 0.282 148 L C -0.034 177.010 176.870 0.291 0.000 1.110 148 L CA -0.206 54.694 54.840 0.099 0.000 0.863 148 L CB -0.855 40.945 42.059 -0.432 0.000 1.207 148 L HN -0.065 8.262 8.230 0.162 0.000 0.454 149 R N 3.486 124.228 120.500 0.404 0.000 2.340 149 R HA -0.004 4.517 4.340 0.302 0.000 0.300 149 R C -0.851 175.714 176.300 0.441 0.000 1.069 149 R CA -2.062 54.259 56.100 0.369 0.000 0.984 149 R CB 0.893 31.372 30.300 0.299 0.000 1.003 149 R HN 0.387 8.751 8.270 0.357 0.120 0.459 150 D N 3.464 124.091 120.400 0.379 0.000 2.389 150 D HA -0.133 4.710 4.640 0.338 0.000 0.263 150 D C -0.357 176.006 176.300 0.106 0.000 1.255 150 D CA 0.772 54.940 54.000 0.280 0.000 0.914 150 D CB 0.664 41.626 40.800 0.270 0.000 1.116 150 D HN 0.243 8.801 8.370 0.314 0.000 0.502 151 I N 3.870 124.352 120.570 -0.145 0.000 2.634 151 I HA -0.085 4.056 4.170 -0.049 0.000 0.284 151 I C -0.691 175.432 176.117 0.011 0.000 1.124 151 I CA -0.541 60.701 61.300 -0.096 0.000 1.417 151 I CB 1.854 39.734 38.000 -0.201 0.000 1.396 151 I HN -0.000 7.912 8.210 -0.497 0.000 0.571 152 E N 9.533 129.743 120.200 0.017 0.000 1.842 152 E HA -0.146 4.239 4.350 0.058 0.000 0.278 152 E C -0.474 176.157 176.600 0.052 0.000 1.171 152 E CA -0.331 56.092 56.400 0.038 0.000 1.127 152 E CB -1.039 28.672 29.700 0.017 0.000 1.100 152 E HN 0.101 8.657 8.360 -0.023 -0.209 0.456 153 Q N 2.986 122.822 119.800 0.060 0.000 2.498 153 Q HA -0.239 4.216 4.340 0.191 0.000 0.299 153 Q C -0.584 175.437 176.000 0.036 0.000 1.178 153 Q CA 0.918 56.759 55.803 0.064 0.000 0.997 153 Q CB 0.746 29.457 28.738 -0.045 0.000 1.306 153 Q HN -0.341 7.927 8.270 0.050 0.032 0.468 154 V N 1.438 121.358 119.914 0.011 0.000 2.681 154 V HA -0.101 4.046 4.120 0.046 0.000 0.306 154 V C -1.431 174.647 176.094 -0.028 0.000 1.077 154 V CA -0.912 61.386 62.300 -0.004 0.000 1.224 154 V CB -0.173 31.610 31.823 -0.067 0.000 0.879 154 V HN 0.307 8.472 8.190 -0.042 0.000 0.494 155 P HA 0.089 4.502 4.420 -0.011 0.000 0.271 155 P C -1.798 175.487 177.300 -0.024 0.000 1.218 155 P CA -0.411 62.681 63.100 -0.013 0.000 0.780 155 P CB 1.109 32.807 31.700 -0.004 0.000 0.901 156 Q N 2.153 121.940 119.800 -0.023 0.000 2.425 156 Q HA 0.185 4.507 4.340 -0.030 0.000 0.254 156 Q C -0.921 175.069 176.000 -0.017 0.000 1.032 156 Q CA -0.388 55.400 55.803 -0.026 0.000 0.798 156 Q CB 0.674 29.394 28.738 -0.030 0.000 1.210 156 Q HN 0.102 8.362 8.270 -0.018 0.000 0.491 157 Q N 5.495 125.286 119.800 -0.016 0.000 2.626 157 Q HA 0.317 4.651 4.340 -0.010 0.000 0.239 157 Q C -1.699 174.293 176.000 -0.012 0.000 1.101 157 Q CA -2.398 53.398 55.803 -0.012 0.000 0.918 157 Q CB 0.223 28.956 28.738 -0.009 0.000 1.151 157 Q HN 0.277 8.536 8.270 -0.018 0.000 0.531 158 P HA 0.181 4.593 4.420 -0.013 0.000 0.272 158 P C -0.477 176.817 177.300 -0.009 0.000 1.240 158 P CA -0.264 62.829 63.100 -0.012 0.000 0.791 158 P CB 0.641 32.333 31.700 -0.012 0.000 0.978 159 T N 0.000 114.549 114.554 -0.009 0.000 3.816 159 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 159 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 159 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 159 T HN 0.000 8.234 8.240 -0.010 0.000 0.658