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 2kob_1_A DATA FIRST_RESID 61 DATA SEQUENCE RDSFGDWAEK FLKSKEADGV SVSQLNSYKN YCRNHLSPLY MKSLSEILPA DATA SEQUENCE DIQSIINETK LAKNTLKAIR NTASQIFRLA IENRAIDFNP ADYVRIPKIA DATA SEQUENCE LEHHHHHH 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 61 R HA 0.000 4.357 4.340 0.029 0.000 0.208 61 R C 0.000 176.327 176.300 0.046 0.000 0.893 61 R CA 0.000 56.124 56.100 0.040 0.000 0.921 61 R CB 0.000 30.317 30.300 0.028 0.000 0.687 62 D N 2.542 122.999 120.400 0.095 0.000 2.453 62 D HA 0.265 4.934 4.640 0.048 0.000 0.238 62 D C -1.462 174.917 176.300 0.132 0.000 1.088 62 D CA -0.043 54.049 54.000 0.152 0.000 0.854 62 D CB 1.216 42.257 40.800 0.402 0.000 1.076 62 D HN -0.174 8.256 8.370 0.101 0.000 0.533 63 S N 3.302 119.009 115.700 0.011 0.000 2.584 63 S HA 0.139 4.754 4.470 0.065 -0.106 0.273 63 S C 0.128 174.736 174.600 0.014 0.000 1.311 63 S CA -0.071 58.132 58.200 0.004 0.000 1.034 63 S CB 1.604 64.757 63.200 -0.078 0.000 0.939 63 S HN 0.433 8.694 8.310 -0.081 0.000 0.513 64 F N 4.729 124.615 119.950 -0.107 0.000 2.171 64 F HA -0.253 4.221 4.527 -0.089 0.000 0.300 64 F C 0.719 176.298 175.800 -0.369 0.000 1.090 64 F CA 3.489 61.388 58.000 -0.168 0.000 1.293 64 F CB 0.382 39.293 39.000 -0.149 0.000 1.013 64 F HN 0.756 9.169 8.300 0.189 0.000 0.486 65 G N -2.421 106.016 108.800 -0.606 0.000 2.422 65 G HA2 -0.486 1.971 3.960 -2.506 0.000 0.218 65 G HA3 -0.486 2.631 3.960 -1.516 -0.066 0.218 65 G C 0.546 175.006 174.900 -0.734 0.000 1.146 65 G CA 2.173 46.417 45.100 -1.427 0.000 0.769 65 G HN -0.160 7.927 8.290 -0.324 0.010 0.547 66 D N 3.054 123.164 120.400 -0.484 0.000 2.092 66 D HA -0.207 4.210 4.640 -0.372 0.000 0.193 66 D C 1.541 177.551 176.300 -0.483 0.000 0.994 66 D CA 3.424 57.143 54.000 -0.467 0.000 0.828 66 D CB -0.023 40.441 40.800 -0.560 0.000 0.963 66 D HN -0.718 7.295 8.370 -0.412 0.109 0.450 67 W N -1.000 120.104 121.300 -0.328 0.000 2.436 67 W HA -0.390 4.151 4.660 -0.198 0.000 0.284 67 W C 2.218 178.528 176.519 -0.348 0.000 1.225 67 W CA 2.501 59.658 57.345 -0.312 0.000 1.271 67 W CB -0.071 29.178 29.460 -0.352 0.000 1.114 67 W HN -0.549 7.434 8.180 -0.330 0.000 0.559 68 A N -0.920 121.688 122.820 -0.352 0.000 1.902 68 A HA -0.445 3.732 4.320 -0.239 0.000 0.217 68 A C 1.388 178.994 177.584 0.037 0.000 1.181 68 A CA 3.565 55.449 52.037 -0.255 0.000 0.623 68 A CB -1.100 17.685 19.000 -0.358 0.000 0.818 68 A HN 0.664 8.377 8.150 -0.554 0.105 0.443 69 E N -1.764 118.430 120.200 -0.010 0.000 2.110 69 E HA -0.361 4.056 4.350 0.113 0.000 0.193 69 E C 2.415 179.024 176.600 0.014 0.000 0.988 69 E CA 3.239 59.665 56.400 0.043 0.000 0.804 69 E CB -0.247 29.457 29.700 0.007 0.000 0.745 69 E HN -0.110 8.163 8.360 -0.145 0.000 0.458 70 K N -1.293 119.101 120.400 -0.010 0.000 2.097 70 K HA -0.276 4.033 4.320 -0.018 0.000 0.205 70 K C 2.456 179.105 176.600 0.082 0.000 1.050 70 K CA 2.973 59.273 56.287 0.022 0.000 0.938 70 K CB -0.117 32.405 32.500 0.036 0.000 0.718 70 K HN -0.519 7.612 8.250 -0.060 0.083 0.442 71 F N 1.972 121.907 119.950 -0.025 0.000 2.134 71 F HA -0.334 4.163 4.527 -0.050 0.000 0.299 71 F C 1.120 176.872 175.800 -0.079 0.000 1.097 71 F CA 3.404 61.365 58.000 -0.064 0.000 1.264 71 F CB 0.037 38.970 39.000 -0.111 0.000 1.001 71 F HN 0.125 8.379 8.300 0.233 0.185 0.479 72 L N -0.376 120.822 121.223 -0.041 0.000 1.989 72 L HA -0.498 3.742 4.340 -0.167 0.000 0.211 72 L C 1.908 178.700 176.870 -0.130 0.000 1.071 72 L CA 3.693 58.482 54.840 -0.086 0.000 0.749 72 L CB -0.931 41.169 42.059 0.068 0.000 0.890 72 L HN 0.474 8.792 8.230 0.148 0.000 0.431 73 K N -1.400 118.955 120.400 -0.076 0.000 2.097 73 K HA -0.436 3.852 4.320 -0.054 0.000 0.206 73 K C 2.267 178.805 176.600 -0.104 0.000 1.049 73 K CA 3.509 59.755 56.287 -0.068 0.000 0.933 73 K CB -0.258 32.218 32.500 -0.041 0.000 0.717 73 K HN -0.009 8.219 8.250 -0.037 0.000 0.442 74 S N -0.010 115.603 115.700 -0.144 0.000 2.353 74 S HA -0.275 4.138 4.470 -0.094 0.000 0.222 74 S C 2.319 176.786 174.600 -0.222 0.000 1.035 74 S CA 3.487 61.590 58.200 -0.162 0.000 1.025 74 S CB -0.452 62.651 63.200 -0.162 0.000 0.902 74 S HN 0.213 8.248 8.310 -0.132 0.196 0.440 75 K N 0.178 120.349 120.400 -0.382 0.000 2.148 75 K HA -0.164 4.160 4.320 -0.271 -0.167 0.204 75 K C 2.439 178.955 176.600 -0.139 0.000 1.050 75 K CA 2.145 58.236 56.287 -0.326 0.000 0.942 75 K CB -0.503 31.667 32.500 -0.551 0.000 0.724 75 K HN -0.072 7.859 8.250 -0.532 0.000 0.446 76 E N -0.100 120.032 120.200 -0.114 0.000 2.110 76 E HA -0.322 4.013 4.350 -0.026 0.000 0.193 76 E C 1.913 178.486 176.600 -0.045 0.000 0.988 76 E CA 2.839 59.208 56.400 -0.051 0.000 0.804 76 E CB -0.052 29.624 29.700 -0.040 0.000 0.745 76 E HN -0.166 8.011 8.360 -0.154 0.091 0.458 77 A N -2.018 120.767 122.820 -0.058 0.000 2.072 77 A HA -0.110 4.191 4.320 -0.031 0.000 0.216 77 A C 1.686 179.246 177.584 -0.040 0.000 1.156 77 A CA 2.048 54.059 52.037 -0.043 0.000 0.701 77 A CB -0.468 18.507 19.000 -0.041 0.000 0.816 77 A HN -0.115 7.904 8.150 -0.079 0.083 0.458 78 D N -1.742 118.624 120.400 -0.057 0.000 2.178 78 D HA -0.095 4.524 4.640 -0.036 0.000 0.202 78 D C 1.164 177.450 176.300 -0.023 0.000 0.974 78 D CA 1.382 55.355 54.000 -0.045 0.000 0.841 78 D CB 0.512 41.270 40.800 -0.069 0.000 0.953 78 D HN -0.072 8.019 8.370 -0.083 0.230 0.478 79 G N -0.767 108.021 108.800 -0.019 0.000 2.327 79 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.159 79 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.159 79 G C -0.420 174.486 174.900 0.010 0.000 1.056 79 G CA -0.216 44.881 45.100 -0.004 0.000 0.751 79 G HN -0.338 7.922 8.290 -0.029 0.012 0.488 80 V N -3.347 116.580 119.914 0.021 0.000 2.904 80 V HA 0.327 4.475 4.120 0.048 0.000 0.305 80 V C -0.096 176.018 176.094 0.034 0.000 1.067 80 V CA -1.394 60.937 62.300 0.050 0.000 1.044 80 V CB 1.032 32.928 31.823 0.121 0.000 1.050 80 V HN -0.680 7.516 8.190 0.009 0.000 0.475 81 S N 1.925 117.641 115.700 0.027 0.000 2.568 81 S HA -0.068 4.405 4.470 0.005 0.000 0.282 81 S C 1.409 176.009 174.600 0.000 0.000 1.338 81 S CA 0.454 58.658 58.200 0.007 0.000 1.045 81 S CB 0.712 63.911 63.200 -0.002 0.000 0.873 81 S HN 0.087 8.417 8.310 0.033 0.000 0.516 82 V N 6.408 126.318 119.914 -0.007 0.000 2.332 82 V HA -0.507 3.611 4.120 -0.003 0.000 0.248 82 V C 1.712 177.788 176.094 -0.031 0.000 1.055 82 V CA 4.177 66.469 62.300 -0.012 0.000 1.038 82 V CB -0.122 31.692 31.823 -0.014 0.000 0.651 82 V HN 0.580 8.766 8.190 -0.007 0.000 0.450 83 S N -0.322 115.354 115.700 -0.041 0.000 2.383 83 S HA -0.308 4.122 4.470 -0.068 0.000 0.229 83 S C 1.707 176.242 174.600 -0.109 0.000 1.030 83 S CA 3.306 61.467 58.200 -0.066 0.000 1.002 83 S CB -0.449 62.719 63.200 -0.054 0.000 0.829 83 S HN -0.074 8.217 8.310 -0.031 0.000 0.467 84 Q N 2.433 122.171 119.800 -0.103 0.000 2.079 84 Q HA -0.204 3.982 4.340 -0.256 0.000 0.200 84 Q C 1.954 177.791 176.000 -0.273 0.000 0.974 84 Q CA 2.835 58.520 55.803 -0.196 0.000 0.840 84 Q CB -0.738 27.944 28.738 -0.093 0.000 0.898 84 Q HN 0.088 8.215 8.270 -0.061 0.107 0.430 85 L N -0.356 120.848 121.223 -0.033 0.000 2.046 85 L HA -0.336 4.269 4.340 0.442 0.000 0.208 85 L C 1.927 178.830 176.870 0.054 0.000 1.077 85 L CA 3.125 58.045 54.840 0.132 0.000 0.747 85 L CB -0.601 41.512 42.059 0.090 0.000 0.896 85 L HN 0.617 8.665 8.230 -0.012 0.175 0.432 86 N N -1.321 117.354 118.700 -0.041 0.000 2.289 86 N HA -0.314 4.408 4.740 -0.030 0.000 0.184 86 N C 2.286 177.703 175.510 -0.156 0.000 1.016 86 N CA 2.788 55.796 53.050 -0.070 0.000 0.872 86 N CB -0.657 37.785 38.487 -0.076 0.000 0.973 86 N HN 0.611 8.849 8.380 -0.049 0.113 0.433 87 S N 2.003 117.543 115.700 -0.267 0.000 2.356 87 S HA -0.248 3.915 4.470 -0.512 0.000 0.223 87 S C 1.937 176.225 174.600 -0.521 0.000 1.032 87 S CA 3.972 61.877 58.200 -0.492 0.000 1.005 87 S CB -0.273 62.631 63.200 -0.492 0.000 0.867 87 S HN -0.338 7.683 8.310 -0.250 0.139 0.449 88 Y N 0.696 120.991 120.300 -0.008 0.000 2.128 88 Y HA -0.358 4.507 4.550 0.526 0.000 0.284 88 Y C 2.160 178.158 175.900 0.163 0.000 1.154 88 Y CA 2.838 61.085 58.100 0.244 0.000 1.149 88 Y CB -1.063 37.579 38.460 0.304 0.000 0.976 88 Y HN -0.517 7.540 8.280 -0.372 0.000 0.505 89 K N -1.039 119.483 120.400 0.203 0.000 2.063 89 K HA -0.366 4.054 4.320 0.167 0.000 0.208 89 K C 3.100 179.715 176.600 0.025 0.000 1.048 89 K CA 2.995 59.347 56.287 0.109 0.000 0.928 89 K CB -0.414 32.111 32.500 0.041 0.000 0.713 89 K HN -0.150 8.204 8.250 0.173 0.000 0.442 90 N N 0.007 118.655 118.700 -0.087 0.000 2.166 90 N HA -0.224 4.445 4.740 -0.118 0.000 0.186 90 N C 2.086 177.571 175.510 -0.043 0.000 1.019 90 N CA 3.054 56.017 53.050 -0.146 0.000 0.856 90 N CB 0.073 38.401 38.487 -0.265 0.000 0.993 90 N HN -0.016 8.208 8.380 -0.136 0.075 0.426 91 Y N -0.914 119.469 120.300 0.138 0.000 2.145 91 Y HA -0.148 4.597 4.550 0.325 0.000 0.286 91 Y C 2.429 178.465 175.900 0.227 0.000 1.145 91 Y CA 1.896 60.139 58.100 0.238 0.000 1.148 91 Y CB -0.564 38.061 38.460 0.274 0.000 0.981 91 Y HN -0.007 8.105 8.280 -0.142 0.082 0.507 92 C N -2.838 116.695 119.300 0.388 0.000 2.464 92 C HA -0.153 4.600 4.460 0.489 0.000 0.278 92 C C 1.784 176.881 174.990 0.177 0.000 1.375 92 C CA 1.007 60.261 59.018 0.392 0.000 1.761 92 C CB -0.426 27.583 27.740 0.448 0.000 1.944 92 C HN -0.183 8.272 8.230 0.374 0.000 0.509 93 R N 0.345 120.844 120.500 -0.001 0.000 2.080 93 R HA -0.321 3.790 4.340 -0.381 0.000 0.222 93 R C 1.152 177.391 176.300 -0.101 0.000 1.107 93 R CA 3.591 59.584 56.100 -0.177 0.000 0.980 93 R CB 0.339 30.529 30.300 -0.182 0.000 0.879 93 R HN -0.108 8.070 8.270 0.047 0.121 0.439 94 N N -3.449 115.200 118.700 -0.086 0.000 2.414 94 N HA -0.054 4.615 4.740 -0.118 0.000 0.189 94 N C 2.694 178.148 175.510 -0.095 0.000 1.039 94 N CA 2.835 55.791 53.050 -0.155 0.000 0.889 94 N CB 0.577 38.873 38.487 -0.318 0.000 1.085 94 N HN 0.072 8.417 8.380 -0.059 0.000 0.442 95 H N 0.077 119.212 119.070 0.110 0.000 2.343 95 H HA -0.109 4.493 4.556 0.078 0.000 0.303 95 H C 1.244 176.631 175.328 0.099 0.000 1.068 95 H CA 2.349 58.462 56.048 0.108 0.000 1.359 95 H CB 0.717 30.565 29.762 0.144 0.000 1.402 95 H HN -0.711 7.553 8.280 -0.026 0.000 0.515 96 L N -1.683 119.700 121.223 0.266 0.000 2.672 96 L HA 0.129 4.540 4.340 0.118 0.000 0.236 96 L C 0.057 177.050 176.870 0.205 0.000 1.186 96 L CA -0.789 54.170 54.840 0.199 0.000 0.977 96 L CB -0.787 41.443 42.059 0.285 0.000 1.203 96 L HN 0.144 8.560 8.230 0.311 0.000 0.448 97 S N 1.530 117.321 115.700 0.151 0.000 2.359 97 S HA -0.170 4.378 4.470 0.131 0.000 0.224 97 S C -0.715 173.972 174.600 0.146 0.000 1.035 97 S CA 5.443 63.717 58.200 0.122 0.000 1.018 97 S CB -1.241 61.987 63.200 0.046 0.000 0.876 97 S HN -0.501 7.765 8.310 0.131 0.123 0.448 98 P HA -0.141 4.325 4.420 0.078 0.000 0.218 98 P C 0.304 177.646 177.300 0.070 0.000 1.148 98 P CA 2.194 65.339 63.100 0.075 0.000 0.822 98 P CB -0.316 31.413 31.700 0.048 0.000 0.784 99 L N -3.730 117.513 121.223 0.034 0.000 2.179 99 L HA -0.060 4.235 4.340 -0.075 0.000 0.208 99 L C 2.134 179.065 176.870 0.103 0.000 1.096 99 L CA 1.901 56.684 54.840 -0.095 0.000 0.779 99 L CB -0.015 41.753 42.059 -0.485 0.000 0.922 99 L HN -0.802 7.328 8.230 0.045 0.127 0.443 100 Y N 1.148 121.561 120.300 0.188 0.000 2.315 100 Y HA -0.446 4.491 4.550 0.645 0.000 0.288 100 Y C 1.082 177.097 175.900 0.193 0.000 1.154 100 Y CA 3.965 62.267 58.100 0.336 0.000 1.229 100 Y CB 0.346 38.947 38.460 0.235 0.000 0.980 100 Y HN 0.239 8.639 8.280 0.365 0.098 0.540 101 M N -7.015 112.737 119.600 0.254 0.000 2.428 101 M HA 0.081 4.648 4.480 0.144 0.000 0.239 101 M C -0.326 176.031 176.300 0.095 0.000 1.121 101 M CA 0.431 55.824 55.300 0.155 0.000 1.019 101 M CB 0.355 33.039 32.600 0.140 0.000 1.485 101 M HN -0.803 7.604 8.290 0.251 0.034 0.484 102 K N 0.236 120.694 120.400 0.098 0.000 2.139 102 K HA 0.235 4.595 4.320 0.066 0.000 0.243 102 K C -1.132 175.524 176.600 0.095 0.000 0.983 102 K CA -1.371 54.963 56.287 0.078 0.000 0.890 102 K CB 2.014 34.548 32.500 0.058 0.000 1.090 102 K HN -0.222 7.894 8.250 0.124 0.209 0.445 103 S N -0.256 115.496 115.700 0.086 0.000 2.646 103 S HA 0.176 4.814 4.470 0.111 -0.101 0.276 103 S C 2.226 176.906 174.600 0.134 0.000 1.222 103 S CA -1.365 56.897 58.200 0.103 0.000 1.014 103 S CB 1.015 64.261 63.200 0.077 0.000 0.991 103 S HN 0.281 8.634 8.310 0.071 0.000 0.533 104 L N 2.927 124.249 121.223 0.165 0.000 2.079 104 L HA -0.326 4.178 4.340 0.273 0.000 0.210 104 L C 1.635 178.569 176.870 0.106 0.000 1.081 104 L CA 3.079 58.029 54.840 0.184 0.000 0.752 104 L CB -0.322 41.830 42.059 0.155 0.000 0.896 104 L HN 0.885 9.217 8.230 0.170 0.000 0.433 105 S N -3.385 112.365 115.700 0.085 0.000 2.489 105 S HA -0.144 4.369 4.470 0.073 0.000 0.228 105 S C 0.909 175.558 174.600 0.083 0.000 0.995 105 S CA 1.717 59.963 58.200 0.077 0.000 0.934 105 S CB -0.027 63.216 63.200 0.071 0.000 0.771 105 S HN -0.510 7.835 8.310 0.091 0.019 0.522 106 E N -0.890 119.358 120.200 0.080 0.000 2.474 106 E HA 0.090 4.477 4.350 0.062 0.000 0.195 106 E C -0.716 175.923 176.600 0.066 0.000 1.039 106 E CA -0.564 55.877 56.400 0.067 0.000 0.881 106 E CB 0.325 30.061 29.700 0.059 0.000 0.970 106 E HN -0.387 7.833 8.360 0.087 0.192 0.486 107 I N 0.714 121.333 120.570 0.081 0.000 2.331 107 I HA -0.143 4.054 4.170 0.047 0.000 0.292 107 I C -1.061 175.097 176.117 0.069 0.000 0.998 107 I CA -0.271 61.071 61.300 0.070 0.000 1.267 107 I CB 0.695 38.765 38.000 0.116 0.000 1.386 107 I HN -0.824 7.261 8.210 0.095 0.182 0.476 108 L N 6.202 127.456 121.223 0.052 0.000 2.322 108 L HA 0.532 4.919 4.340 0.079 0.000 0.279 108 L C -1.057 175.845 176.870 0.053 0.000 1.036 108 L CA -3.746 51.128 54.840 0.058 0.000 0.807 108 L CB -0.640 41.446 42.059 0.045 0.000 1.226 108 L HN 0.193 8.446 8.230 0.038 0.000 0.433 109 P HA -0.148 4.325 4.420 0.089 0.000 0.215 109 P C 1.100 178.474 177.300 0.124 0.000 1.153 109 P CA 2.585 65.766 63.100 0.135 0.000 0.853 109 P CB 0.028 31.866 31.700 0.230 0.000 0.788 110 A N -3.818 119.067 122.820 0.108 0.000 2.119 110 A HA -0.125 4.226 4.320 0.052 0.000 0.216 110 A C 1.823 179.425 177.584 0.030 0.000 1.152 110 A CA 2.258 54.333 52.037 0.064 0.000 0.708 110 A CB -0.889 18.148 19.000 0.062 0.000 0.805 110 A HN 0.051 8.263 8.150 0.103 0.000 0.460 111 D N -0.820 119.599 120.400 0.031 0.000 2.123 111 D HA -0.176 4.474 4.640 0.016 0.000 0.200 111 D C 1.821 178.125 176.300 0.007 0.000 0.976 111 D CA 2.826 56.836 54.000 0.018 0.000 0.831 111 D CB -0.160 40.651 40.800 0.019 0.000 0.974 111 D HN -0.074 8.158 8.370 0.041 0.164 0.469 112 I N -0.530 120.043 120.570 0.005 0.000 2.315 112 I HA -0.510 3.655 4.170 -0.008 0.000 0.248 112 I C 1.778 177.887 176.117 -0.012 0.000 1.117 112 I CA 3.343 64.640 61.300 -0.004 0.000 1.404 112 I CB -0.104 37.895 38.000 -0.002 0.000 1.071 112 I HN -0.501 7.716 8.210 0.013 0.000 0.419 113 Q N -0.504 119.287 119.800 -0.015 0.000 2.170 113 Q HA -0.390 3.920 4.340 -0.050 0.000 0.203 113 Q C 2.109 178.093 176.000 -0.026 0.000 0.976 113 Q CA 2.846 58.628 55.803 -0.035 0.000 0.858 113 Q CB -0.789 27.921 28.738 -0.047 0.000 0.907 113 Q HN -0.344 7.855 8.270 -0.002 0.070 0.433 114 S N -0.402 115.291 115.700 -0.011 0.000 2.368 114 S HA -0.294 4.171 4.470 -0.009 0.000 0.224 114 S C 1.965 176.563 174.600 -0.003 0.000 1.029 114 S CA 3.265 61.461 58.200 -0.005 0.000 0.988 114 S CB -0.452 62.750 63.200 0.004 0.000 0.838 114 S HN -0.534 7.636 8.310 -0.004 0.137 0.462 115 I N 1.331 121.901 120.570 -0.000 0.000 2.264 115 I HA -0.463 3.722 4.170 0.025 0.000 0.248 115 I C 1.651 177.758 176.117 -0.017 0.000 1.111 115 I CA 3.979 65.284 61.300 0.009 0.000 1.382 115 I CB -0.314 37.698 38.000 0.020 0.000 1.060 115 I HN -0.611 7.512 8.210 -0.001 0.086 0.418 116 I N -1.482 119.066 120.570 -0.037 0.000 2.394 116 I HA -0.486 3.632 4.170 -0.087 0.000 0.251 116 I C 1.293 177.379 176.117 -0.051 0.000 1.136 116 I CA 1.826 63.088 61.300 -0.062 0.000 1.425 116 I CB -1.535 36.426 38.000 -0.066 0.000 1.079 116 I HN -0.369 7.733 8.210 -0.031 0.089 0.425 117 N N -1.395 117.284 118.700 -0.035 0.000 2.216 117 N HA -0.292 4.427 4.740 -0.034 0.000 0.183 117 N C 2.148 177.646 175.510 -0.019 0.000 1.017 117 N CA 2.909 55.942 53.050 -0.028 0.000 0.861 117 N CB 0.664 39.139 38.487 -0.020 0.000 0.986 117 N HN -0.623 7.611 8.380 -0.029 0.128 0.428 118 E N -1.948 118.247 120.200 -0.007 0.000 2.170 118 E HA -0.043 4.310 4.350 0.005 0.000 0.191 118 E C 0.873 177.480 176.600 0.013 0.000 0.981 118 E CA 0.814 57.219 56.400 0.009 0.000 0.830 118 E CB 0.203 29.919 29.700 0.026 0.000 0.775 118 E HN -0.315 7.951 8.360 -0.006 0.091 0.470 119 T N 4.179 118.728 114.554 -0.008 0.000 2.738 119 T HA -0.076 4.292 4.350 0.029 0.000 0.293 119 T C -0.723 173.949 174.700 -0.047 0.000 0.913 119 T CA 1.798 63.878 62.100 -0.033 0.000 1.103 119 T CB -0.319 68.445 68.868 -0.175 0.000 0.880 119 T HN -0.138 8.089 8.240 -0.021 0.000 0.526 120 K N 8.140 128.527 120.400 -0.021 0.000 2.459 120 K HA 0.142 4.433 4.320 -0.048 0.000 0.218 120 K C -1.346 175.234 176.600 -0.033 0.000 1.067 120 K CA -0.325 55.941 56.287 -0.035 0.000 1.045 120 K CB -0.849 31.633 32.500 -0.032 0.000 1.623 120 K HN 0.407 8.661 8.250 0.007 0.000 0.509 121 L N -0.704 120.494 121.223 -0.043 0.000 2.171 121 L HA 0.395 4.721 4.340 -0.023 0.000 0.253 121 L C -0.684 176.162 176.870 -0.041 0.000 1.054 121 L CA -1.990 52.833 54.840 -0.029 0.000 0.927 121 L CB 2.736 44.791 42.059 -0.007 0.000 1.513 121 L HN -0.412 7.783 8.230 -0.059 0.000 0.471 122 A N -0.778 122.025 122.820 -0.027 0.000 2.448 122 A HA 0.019 4.316 4.320 -0.038 0.000 0.239 122 A C 0.767 178.331 177.584 -0.034 0.000 1.080 122 A CA -0.006 52.014 52.037 -0.029 0.000 0.779 122 A CB 0.681 19.673 19.000 -0.014 0.000 1.026 122 A HN 0.197 8.339 8.150 -0.012 0.000 0.499 123 K N 1.163 121.543 120.400 -0.034 0.000 2.044 123 K HA -0.499 3.793 4.320 -0.046 0.000 0.210 123 K C 1.985 178.565 176.600 -0.034 0.000 1.049 123 K CA 3.929 60.193 56.287 -0.037 0.000 0.927 123 K CB -0.272 32.209 32.500 -0.031 0.000 0.713 123 K HN 0.417 8.648 8.250 -0.032 0.000 0.443 124 N N -2.315 116.373 118.700 -0.020 0.000 2.104 124 N HA -0.245 4.487 4.740 -0.013 0.000 0.190 124 N C 1.989 177.489 175.510 -0.016 0.000 1.024 124 N CA 3.347 56.391 53.050 -0.010 0.000 0.853 124 N CB -0.361 38.130 38.487 0.007 0.000 1.008 124 N HN 0.224 8.594 8.380 -0.015 0.000 0.424 125 T N 2.642 117.190 114.554 -0.011 0.000 2.777 125 T HA -0.263 4.109 4.350 0.037 0.000 0.266 125 T C 1.911 176.550 174.700 -0.102 0.000 1.040 125 T CA 4.719 66.815 62.100 -0.006 0.000 1.141 125 T CB -0.165 68.723 68.868 0.034 0.000 0.868 125 T HN -0.813 7.322 8.240 -0.008 0.100 0.444 126 L N 0.562 121.724 121.223 -0.102 0.000 2.017 126 L HA -0.470 3.761 4.340 -0.181 0.000 0.208 126 L C 1.861 178.650 176.870 -0.134 0.000 1.073 126 L CA 3.476 58.236 54.840 -0.134 0.000 0.745 126 L CB -0.657 41.342 42.059 -0.101 0.000 0.894 126 L HN -0.067 8.120 8.230 -0.072 0.000 0.432 127 K N -1.858 118.483 120.400 -0.098 0.000 2.097 127 K HA -0.338 3.935 4.320 -0.078 0.000 0.205 127 K C 2.173 178.709 176.600 -0.107 0.000 1.050 127 K CA 3.323 59.561 56.287 -0.082 0.000 0.938 127 K CB -0.312 32.159 32.500 -0.049 0.000 0.718 127 K HN 0.058 8.261 8.250 -0.079 0.000 0.442 128 A N 0.297 123.032 122.820 -0.142 0.000 1.902 128 A HA -0.237 4.029 4.320 -0.090 0.000 0.217 128 A C 2.209 179.535 177.584 -0.430 0.000 1.181 128 A CA 3.091 55.003 52.037 -0.208 0.000 0.623 128 A CB -1.018 17.878 19.000 -0.172 0.000 0.818 128 A HN -0.157 7.843 8.150 -0.118 0.079 0.443 129 I N -0.970 119.281 120.570 -0.532 0.000 2.163 129 I HA -0.592 3.107 4.170 -0.786 0.000 0.243 129 I C 1.665 177.672 176.117 -0.183 0.000 1.085 129 I CA 4.472 65.483 61.300 -0.483 0.000 1.347 129 I CB -0.454 37.350 38.000 -0.327 0.000 1.044 129 I HN -0.155 7.801 8.210 -0.423 0.000 0.408 130 R N -0.541 119.885 120.500 -0.124 0.000 2.073 130 R HA -0.428 3.909 4.340 -0.004 0.000 0.234 130 R C 2.279 178.573 176.300 -0.009 0.000 1.134 130 R CA 3.876 59.952 56.100 -0.041 0.000 0.952 130 R CB -0.262 30.010 30.300 -0.047 0.000 0.850 130 R HN -0.457 7.721 8.270 -0.153 0.000 0.433 131 N N -1.189 117.493 118.700 -0.029 0.000 2.104 131 N HA -0.242 4.508 4.740 0.016 0.000 0.190 131 N C 2.099 177.622 175.510 0.021 0.000 1.024 131 N CA 3.185 56.241 53.050 0.009 0.000 0.853 131 N CB -0.653 37.849 38.487 0.025 0.000 1.008 131 N HN 0.492 8.723 8.380 -0.062 0.112 0.424 132 T N 2.670 117.239 114.554 0.024 0.000 2.708 132 T HA -0.353 4.038 4.350 0.069 0.000 0.266 132 T C 1.389 176.033 174.700 -0.093 0.000 1.037 132 T CA 4.575 66.704 62.100 0.047 0.000 1.146 132 T CB -0.327 68.673 68.868 0.221 0.000 0.865 132 T HN 0.009 8.231 8.240 -0.030 0.000 0.435 133 A N 1.211 124.061 122.820 0.050 0.000 1.902 133 A HA -0.288 4.142 4.320 0.182 0.000 0.217 133 A C 2.130 179.847 177.584 0.223 0.000 1.181 133 A CA 3.159 55.306 52.037 0.183 0.000 0.623 133 A CB -0.990 18.189 19.000 0.300 0.000 0.818 133 A HN -0.173 7.943 8.150 0.058 0.069 0.443 134 S N -0.275 115.518 115.700 0.154 0.000 2.365 134 S HA -0.423 4.362 4.470 0.237 -0.172 0.225 134 S C 2.449 177.065 174.600 0.026 0.000 1.039 134 S CA 4.167 62.447 58.200 0.133 0.000 1.033 134 S CB -0.147 63.088 63.200 0.058 0.000 0.887 134 S HN 0.218 8.589 8.310 0.100 0.000 0.447 135 Q N 0.809 120.534 119.800 -0.126 0.000 2.124 135 Q HA -0.279 4.010 4.340 -0.086 0.000 0.202 135 Q C 2.694 178.437 176.000 -0.427 0.000 0.977 135 Q CA 3.012 58.673 55.803 -0.237 0.000 0.850 135 Q CB -0.014 28.564 28.738 -0.265 0.000 0.901 135 Q HN -0.495 7.701 8.270 -0.124 0.000 0.429 136 I N 0.338 120.511 120.570 -0.663 0.000 2.179 136 I HA -0.465 3.317 4.170 -0.646 0.000 0.242 136 I C 2.189 178.065 176.117 -0.401 0.000 1.088 136 I CA 4.143 65.063 61.300 -0.634 0.000 1.357 136 I CB -0.077 37.497 38.000 -0.710 0.000 1.051 136 I HN -0.365 7.390 8.210 -0.630 0.078 0.409 137 F N -1.018 118.826 119.950 -0.176 0.000 2.171 137 F HA -0.396 4.013 4.527 -0.196 0.000 0.300 137 F C 2.088 177.751 175.800 -0.229 0.000 1.090 137 F CA 4.615 62.511 58.000 -0.173 0.000 1.293 137 F CB -0.801 38.138 39.000 -0.103 0.000 1.013 137 F HN 0.149 8.413 8.300 -0.059 0.000 0.486 138 R N -0.693 119.801 120.500 -0.010 0.000 2.081 138 R HA -0.388 3.927 4.340 -0.041 0.000 0.235 138 R C 2.373 178.593 176.300 -0.133 0.000 1.131 138 R CA 3.554 59.621 56.100 -0.056 0.000 0.960 138 R CB -0.357 29.927 30.300 -0.027 0.000 0.856 138 R HN 0.081 8.267 8.270 0.008 0.088 0.436 139 L N -0.062 121.059 121.223 -0.170 0.000 2.042 139 L HA -0.159 4.337 4.340 -0.133 -0.236 0.210 139 L C 1.539 178.093 176.870 -0.526 0.000 1.076 139 L CA 2.852 57.561 54.840 -0.218 0.000 0.749 139 L CB -0.371 41.636 42.059 -0.088 0.000 0.893 139 L HN -0.276 7.860 8.230 -0.156 0.000 0.432 140 A N -0.978 121.407 122.820 -0.724 0.000 1.902 140 A HA -0.384 2.751 4.320 -1.974 0.000 0.217 140 A C 2.124 179.363 177.584 -0.575 0.000 1.181 140 A CA 3.120 54.504 52.037 -1.089 0.000 0.623 140 A CB -0.654 17.805 19.000 -0.903 0.000 0.818 140 A HN -0.337 7.415 8.150 -0.538 0.075 0.443 141 I N -1.955 118.423 120.570 -0.321 0.000 2.361 141 I HA -0.404 3.879 4.170 -0.174 -0.217 0.251 141 I C 2.865 178.884 176.117 -0.162 0.000 1.133 141 I CA 3.566 64.754 61.300 -0.188 0.000 1.413 141 I CB -0.205 37.731 38.000 -0.106 0.000 1.073 141 I HN 0.351 8.220 8.210 -0.274 0.176 0.424 142 E N -0.630 119.461 120.200 -0.182 0.000 2.077 142 E HA -0.318 3.985 4.350 -0.079 0.000 0.193 142 E C 1.649 178.182 176.600 -0.112 0.000 0.989 142 E CA 2.786 59.114 56.400 -0.120 0.000 0.800 142 E CB -0.280 29.360 29.700 -0.100 0.000 0.746 142 E HN 0.017 8.134 8.360 -0.221 0.111 0.452 143 N N -4.458 114.128 118.700 -0.190 0.000 2.398 143 N HA 0.035 4.760 4.740 -0.025 0.000 0.188 143 N C -0.880 174.584 175.510 -0.076 0.000 1.122 143 N CA 0.380 53.373 53.050 -0.095 0.000 0.866 143 N CB 0.544 39.007 38.487 -0.039 0.000 0.970 143 N HN -0.680 7.417 8.380 -0.335 0.082 0.462 144 R N -5.959 114.467 120.500 -0.124 0.000 3.776 144 R HA -0.375 3.984 4.340 -0.091 -0.074 0.312 144 R C -0.489 175.773 176.300 -0.064 0.000 1.181 144 R CA 0.962 57.015 56.100 -0.078 0.000 0.836 144 R CB -3.372 26.910 30.300 -0.029 0.000 1.324 144 R HN -0.380 7.637 8.270 -0.172 0.150 0.501 145 A N -1.712 121.035 122.820 -0.122 0.000 1.898 145 A HA -0.176 4.175 4.320 0.052 0.000 0.216 145 A C -0.384 177.163 177.584 -0.061 0.000 1.181 145 A CA 1.985 53.998 52.037 -0.041 0.000 0.620 145 A CB 0.928 19.906 19.000 -0.037 0.000 0.819 145 A HN 0.177 8.143 8.150 -0.240 0.039 0.442 146 I N -3.759 116.721 120.570 -0.149 0.000 2.740 146 I HA 0.308 4.401 4.170 -0.128 0.000 0.303 146 I C -1.856 174.162 176.117 -0.164 0.000 1.044 146 I CA -1.895 59.300 61.300 -0.175 0.000 1.064 146 I CB 3.066 40.925 38.000 -0.235 0.000 1.249 146 I HN -0.990 7.085 8.210 -0.225 0.000 0.433 147 D N 3.855 124.178 120.400 -0.129 0.000 2.360 147 D HA -0.014 4.631 4.640 0.008 0.000 0.210 147 D C -0.987 175.395 176.300 0.135 0.000 1.047 147 D CA 0.460 54.487 54.000 0.046 0.000 0.854 147 D CB 0.385 41.288 40.800 0.170 0.000 0.936 147 D HN 0.077 8.329 8.370 -0.197 0.000 0.514 148 F N -6.253 113.663 119.950 -0.058 0.000 2.745 148 F HA 0.465 4.949 4.527 -0.072 0.000 0.316 148 F C -2.403 173.321 175.800 -0.127 0.000 1.155 148 F CA -2.092 55.855 58.000 -0.087 0.000 0.937 148 F CB 1.700 40.635 39.000 -0.109 0.000 1.361 148 F HN -0.572 7.360 8.300 -0.514 0.060 0.472 149 N N 1.078 119.802 118.700 0.042 0.000 2.626 149 N HA 0.408 4.903 4.740 -0.409 0.000 0.242 149 N C -1.431 174.008 175.510 -0.119 0.000 1.005 149 N CA -3.164 49.790 53.050 -0.160 0.000 0.905 149 N CB 1.052 39.510 38.487 -0.048 0.000 1.128 149 N HN 0.096 8.585 8.380 0.181 0.000 0.512 150 P HA -0.071 4.417 4.420 0.113 0.000 0.223 150 P C -0.174 177.060 177.300 -0.110 0.000 1.151 150 P CA 1.327 64.366 63.100 -0.101 0.000 0.787 150 P CB 0.423 32.010 31.700 -0.188 0.000 0.788 151 A N -1.877 120.780 122.820 -0.272 0.000 2.014 151 A HA -0.240 4.049 4.320 -0.052 0.000 0.218 151 A C 1.518 179.093 177.584 -0.015 0.000 1.163 151 A CA 2.558 54.546 52.037 -0.082 0.000 0.652 151 A CB -0.572 18.450 19.000 0.037 0.000 0.808 151 A HN -0.336 7.606 8.150 -0.551 -0.122 0.449 152 D N -3.259 117.140 120.400 -0.001 0.000 2.347 152 D HA -0.140 4.507 4.640 0.012 0.000 0.213 152 D C 0.026 176.367 176.300 0.068 0.000 0.985 152 D CA 1.526 55.543 54.000 0.028 0.000 0.879 152 D CB -0.044 40.775 40.800 0.031 0.000 0.919 152 D HN -0.470 7.893 8.370 -0.034 -0.013 0.526 153 Y N -1.299 118.970 120.300 -0.052 0.000 2.517 153 Y HA -0.093 4.431 4.550 -0.042 0.000 0.281 153 Y C -0.791 175.082 175.900 -0.046 0.000 1.125 153 Y CA 0.842 58.914 58.100 -0.048 0.000 1.283 153 Y CB 1.197 39.626 38.460 -0.053 0.000 1.042 153 Y HN -0.910 7.278 8.280 0.149 0.181 0.547 154 V N 1.097 120.945 119.914 -0.111 0.000 2.572 154 V HA -0.266 3.815 4.120 -0.257 -0.115 0.291 154 V C -0.749 175.246 176.094 -0.164 0.000 1.039 154 V CA 0.751 62.950 62.300 -0.168 0.000 1.055 154 V CB 0.194 31.971 31.823 -0.077 0.000 0.969 154 V HN -1.001 7.011 8.190 -0.008 0.174 0.482 155 R N 8.114 128.498 120.500 -0.193 0.000 2.589 155 R HA 0.191 4.461 4.340 -0.116 0.000 0.293 155 R C -1.306 174.930 176.300 -0.106 0.000 0.963 155 R CA -1.262 54.752 56.100 -0.142 0.000 0.905 155 R CB 2.556 32.760 30.300 -0.161 0.000 1.144 155 R HN 0.059 8.498 8.270 -0.229 -0.306 0.459 156 I N 4.893 125.414 120.570 -0.082 0.000 2.337 156 I HA 0.147 4.273 4.170 -0.074 0.000 0.291 156 I C -1.334 174.745 176.117 -0.064 0.000 1.046 156 I CA -4.229 57.029 61.300 -0.071 0.000 1.324 156 I CB -0.946 37.017 38.000 -0.062 0.000 1.409 156 I HN 0.221 8.385 8.210 -0.076 0.000 0.494 157 P HA 0.038 4.426 4.420 -0.053 0.000 0.267 157 P C -0.591 176.683 177.300 -0.044 0.000 1.205 157 P CA -0.432 62.637 63.100 -0.052 0.000 0.765 157 P CB 0.279 31.950 31.700 -0.049 0.000 0.828 158 K N 4.389 124.766 120.400 -0.038 0.000 2.598 158 K HA 0.206 4.506 4.320 -0.032 0.000 0.226 158 K C -0.601 175.987 176.600 -0.021 0.000 1.156 158 K CA -0.679 55.590 56.287 -0.031 0.000 1.122 158 K CB -0.540 31.942 32.500 -0.030 0.000 1.739 158 K HN 0.199 8.426 8.250 -0.038 0.000 0.472 159 I N 3.390 123.949 120.570 -0.018 0.000 2.357 159 I HA -0.114 4.058 4.170 0.002 0.000 0.300 159 I C -0.800 175.328 176.117 0.019 0.000 1.159 159 I CA -0.017 61.282 61.300 -0.001 0.000 1.339 159 I CB -1.246 36.751 38.000 -0.004 0.000 1.458 159 I HN -0.010 8.134 8.210 -0.026 0.050 0.577 160 A N 8.478 131.311 122.820 0.020 0.000 2.385 160 A HA 0.357 4.714 4.320 0.062 0.000 0.290 160 A C -1.377 176.209 177.584 0.003 0.000 1.094 160 A CA -0.417 51.634 52.037 0.024 0.000 0.729 160 A CB 1.480 20.474 19.000 -0.009 0.000 1.194 160 A HN -0.061 8.094 8.150 0.008 0.000 0.442 161 L N 3.842 125.071 121.223 0.009 0.000 2.317 161 L HA 0.138 4.425 4.340 -0.089 0.000 0.281 161 L C 0.676 177.443 176.870 -0.171 0.000 1.024 161 L CA -0.444 54.340 54.840 -0.093 0.000 0.810 161 L CB 1.591 43.579 42.059 -0.118 0.000 1.240 161 L HN 0.235 8.524 8.230 0.098 0.000 0.427 162 E N 2.603 122.669 120.200 -0.223 0.000 2.204 162 E HA -0.279 3.967 4.350 -0.173 0.000 0.194 162 E C -0.287 176.189 176.600 -0.206 0.000 0.989 162 E CA 1.118 57.374 56.400 -0.239 0.000 0.824 162 E CB 0.523 30.055 29.700 -0.281 0.000 0.756 162 E HN 0.415 8.633 8.360 -0.237 0.000 0.477 163 H N -0.470 118.544 119.070 -0.093 0.000 2.610 163 H HA 0.107 4.714 4.556 0.085 0.000 0.336 163 H C -0.509 174.711 175.328 -0.180 0.000 1.087 163 H CA -0.479 55.538 56.048 -0.051 0.000 1.405 163 H CB 0.566 30.290 29.762 -0.064 0.000 1.460 163 H HN -0.447 7.609 8.280 -0.338 0.021 0.538 164 H N 1.407 120.455 119.070 -0.036 0.000 2.690 164 H HA -0.079 4.411 4.556 -0.110 0.000 0.365 164 H C -0.184 175.046 175.328 -0.164 0.000 1.142 164 H CA 0.548 56.548 56.048 -0.079 0.000 1.417 164 H CB 0.997 30.793 29.762 0.057 0.000 1.446 164 H HN 0.168 8.735 8.280 0.477 0.000 0.599 165 H N 2.674 121.818 119.070 0.123 0.000 2.431 165 H HA 0.024 4.537 4.556 -0.071 0.000 0.335 165 H C 1.167 176.414 175.328 -0.134 0.000 1.259 165 H CA 1.045 57.087 56.048 -0.010 0.000 1.907 165 H CB 0.540 30.348 29.762 0.076 0.000 1.549 165 H HN 0.730 9.203 8.280 0.321 0.000 0.633 166 H N -2.501 116.771 119.070 0.338 0.000 2.426 166 H HA 0.101 4.762 4.556 0.176 0.000 0.286 166 H C 0.230 175.696 175.328 0.231 0.000 0.990 166 H CA 0.361 56.548 56.048 0.231 0.000 1.237 166 H CB 1.125 31.007 29.762 0.201 0.000 1.466 166 H HN -0.237 8.353 8.280 0.516 0.000 0.525 167 H N 1.202 120.439 119.070 0.279 0.000 3.017 167 H HA 0.046 4.706 4.556 0.174 0.000 0.276 167 H C 0.874 176.328 175.328 0.209 0.000 1.062 167 H CA -0.307 55.848 56.048 0.178 0.000 1.486 167 H CB -0.022 29.793 29.762 0.089 0.000 1.507 167 H HN -0.149 8.514 8.280 0.638 0.000 0.508 168 H N 0.000 119.202 119.070 0.219 0.000 2.539 168 H HA 0.000 4.716 4.556 0.267 0.000 0.296 168 H CA 0.000 56.173 56.048 0.209 0.000 1.023 168 H CB 0.000 29.787 29.762 0.041 0.000 1.292 168 H HN 0.000 8.474 8.280 0.324 0.000 0.496