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 1ghu_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSWFFGKIPR AKAEEMLSKQ RHDGAFLIRE SESAPGDFSL SVKFGNDVQH DATA SEQUENCE FKVLRDGAGK YFLWVVKFNS LNELVDYHRS TSVSRNQQIF LRDIE 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 58 G C 0.000 174.899 174.900 -0.002 0.000 0.946 58 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 59 S N 4.354 120.026 115.700 -0.047 0.000 2.422 59 S HA 0.080 4.419 4.470 -0.220 0.000 0.283 59 S C -0.057 174.478 174.600 -0.108 0.000 1.163 59 S CA -0.176 57.923 58.200 -0.169 0.000 1.054 59 S CB -0.177 62.865 63.200 -0.264 0.000 0.967 59 S HN -0.019 8.273 8.310 -0.029 0.000 0.499 60 W N 4.656 125.894 121.300 -0.104 0.000 2.453 60 W HA -0.136 4.413 4.660 -0.185 0.000 0.289 60 W C -1.026 175.552 176.519 0.099 0.000 1.215 60 W CA -0.490 56.778 57.345 -0.129 0.000 1.297 60 W CB -0.480 28.757 29.460 -0.373 0.000 1.113 60 W HN 0.393 8.399 8.180 -0.289 0.000 0.551 61 F N 2.378 122.161 119.950 -0.279 0.000 2.445 61 F HA -0.032 4.648 4.527 0.256 0.000 0.359 61 F C -1.136 174.561 175.800 -0.172 0.000 1.101 61 F CA 0.086 58.007 58.000 -0.132 0.000 1.177 61 F CB 0.060 38.777 39.000 -0.471 0.000 1.110 61 F HN -0.665 7.265 8.300 -0.617 0.000 0.522 62 F N 8.633 128.262 119.950 -0.535 0.000 2.434 62 F HA 0.298 4.638 4.527 -0.312 0.000 0.355 62 F C 0.405 175.833 175.800 -0.621 0.000 1.115 62 F CA -1.090 56.659 58.000 -0.417 0.000 1.010 62 F CB 1.349 40.235 39.000 -0.190 0.000 1.234 62 F HN -0.256 7.816 8.300 -0.380 0.000 0.439 63 G N 2.911 111.421 108.800 -0.484 0.000 2.719 63 G HA2 -0.428 3.188 3.960 -0.573 0.000 0.219 63 G HA3 -0.428 3.479 3.960 -0.087 0.000 0.219 63 G C -0.835 174.008 174.900 -0.094 0.000 1.234 63 G CA 2.103 47.009 45.100 -0.323 0.000 0.788 63 G HN 0.409 8.446 8.290 -0.423 0.000 0.619 64 K N -0.667 119.716 120.400 -0.028 0.000 2.790 64 K HA 0.166 4.478 4.320 -0.013 0.000 0.253 64 K C -1.759 174.844 176.600 0.005 0.000 1.082 64 K CA -0.344 55.939 56.287 -0.007 0.000 1.067 64 K CB 1.102 33.600 32.500 -0.003 0.000 1.284 64 K HN -0.436 7.803 8.250 -0.018 0.000 0.529 65 I N -0.397 120.178 120.570 0.008 0.000 2.846 65 I HA 0.478 4.651 4.170 0.004 0.000 0.307 65 I C -3.032 173.083 176.117 -0.004 0.000 1.053 65 I CA -4.055 57.246 61.300 0.003 0.000 1.050 65 I CB 1.680 39.678 38.000 -0.003 0.000 1.239 65 I HN -0.311 7.905 8.210 0.009 0.000 0.439 66 P HA 0.153 4.565 4.420 -0.013 0.000 0.269 66 P C 0.223 177.521 177.300 -0.004 0.000 1.211 66 P CA 0.131 63.222 63.100 -0.014 0.000 0.781 66 P CB 1.161 32.847 31.700 -0.022 0.000 0.877 67 R N 1.362 121.851 120.500 -0.019 0.000 2.075 67 R HA -0.440 3.933 4.340 0.055 0.000 0.232 67 R C 2.123 178.393 176.300 -0.049 0.000 1.126 67 R CA 3.933 60.005 56.100 -0.045 0.000 0.963 67 R CB -0.274 29.930 30.300 -0.161 0.000 0.858 67 R HN 0.449 8.699 8.270 -0.032 0.000 0.435 68 A N -1.356 121.433 122.820 -0.053 0.000 1.898 68 A HA -0.093 4.199 4.320 -0.047 0.000 0.216 68 A C 1.703 179.269 177.584 -0.030 0.000 1.181 68 A CA 2.892 54.904 52.037 -0.042 0.000 0.620 68 A CB -0.923 18.052 19.000 -0.042 0.000 0.819 68 A HN 0.316 8.436 8.150 -0.049 0.000 0.442 69 K N -1.868 118.511 120.400 -0.035 0.000 2.097 69 K HA -0.244 4.166 4.320 -0.050 -0.120 0.206 69 K C 2.468 179.022 176.600 -0.076 0.000 1.049 69 K CA 2.552 58.807 56.287 -0.053 0.000 0.933 69 K CB -0.786 31.680 32.500 -0.057 0.000 0.717 69 K HN 0.081 8.312 8.250 -0.033 0.000 0.442 70 A N -0.844 121.946 122.820 -0.051 0.000 1.877 70 A HA -0.262 3.962 4.320 -0.159 0.000 0.216 70 A C 2.241 179.824 177.584 -0.002 0.000 1.186 70 A CA 3.140 55.148 52.037 -0.049 0.000 0.620 70 A CB -0.913 18.118 19.000 0.051 0.000 0.822 70 A HN -0.395 7.744 8.150 -0.018 0.000 0.443 71 E N -1.527 118.712 120.200 0.065 0.000 2.077 71 E HA -0.433 3.968 4.350 0.086 0.000 0.193 71 E C 2.772 179.375 176.600 0.004 0.000 0.989 71 E CA 3.173 59.608 56.400 0.059 0.000 0.800 71 E CB -0.144 29.587 29.700 0.052 0.000 0.746 71 E HN -0.472 7.930 8.360 0.069 0.000 0.452 72 E N -0.667 119.522 120.200 -0.018 0.000 2.038 72 E HA -0.347 3.992 4.350 -0.018 0.000 0.195 72 E C 2.620 179.197 176.600 -0.038 0.000 1.000 72 E CA 2.718 59.102 56.400 -0.027 0.000 0.803 72 E CB -0.112 29.568 29.700 -0.032 0.000 0.750 72 E HN -0.379 7.969 8.360 -0.019 0.000 0.448 73 M N -1.533 118.026 119.600 -0.068 0.000 2.086 73 M HA -0.294 4.148 4.480 -0.062 0.000 0.261 73 M C 2.145 178.410 176.300 -0.059 0.000 1.067 73 M CA 2.956 58.205 55.300 -0.084 0.000 1.116 73 M CB -0.299 32.200 32.600 -0.169 0.000 1.348 73 M HN -0.631 7.611 8.290 -0.080 0.000 0.407 74 L N -1.793 119.397 121.223 -0.055 0.000 2.072 74 L HA -0.307 4.024 4.340 -0.016 0.000 0.205 74 L C 2.323 179.194 176.870 0.001 0.000 1.079 74 L CA 2.711 57.537 54.840 -0.023 0.000 0.752 74 L CB -0.858 41.184 42.059 -0.028 0.000 0.906 74 L HN -0.469 7.720 8.230 -0.069 0.000 0.436 75 S N -0.965 114.735 115.700 0.001 0.000 2.383 75 S HA -0.323 4.156 4.470 0.014 0.000 0.229 75 S C 2.265 176.865 174.600 -0.000 0.000 1.030 75 S CA 3.322 61.525 58.200 0.006 0.000 1.002 75 S CB -0.237 62.966 63.200 0.005 0.000 0.829 75 S HN -0.417 7.889 8.310 -0.006 0.000 0.467 76 K N 0.964 121.359 120.400 -0.007 0.000 2.097 76 K HA -0.280 4.035 4.320 -0.010 0.000 0.206 76 K C 0.753 177.348 176.600 -0.009 0.000 1.049 76 K CA 1.664 57.945 56.287 -0.009 0.000 0.933 76 K CB 0.019 32.512 32.500 -0.012 0.000 0.717 76 K HN -0.798 7.445 8.250 -0.012 0.000 0.442 77 Q N -0.780 119.020 119.800 0.001 0.000 2.304 77 Q HA -0.158 4.186 4.340 0.007 0.000 0.301 77 Q C 0.798 176.777 176.000 -0.035 0.000 1.063 77 Q CA 0.681 56.490 55.803 0.009 0.000 0.947 77 Q CB 0.579 29.355 28.738 0.062 0.000 1.201 77 Q HN -0.720 7.551 8.270 0.002 0.000 0.389 78 R N 2.205 122.629 120.500 -0.127 0.000 2.189 78 R HA -0.264 3.997 4.340 -0.131 0.000 0.223 78 R C -0.294 175.840 176.300 -0.277 0.000 1.092 78 R CA 1.479 57.439 56.100 -0.233 0.000 0.989 78 R CB -0.022 30.089 30.300 -0.314 0.000 0.876 78 R HN 0.424 8.629 8.270 -0.108 0.000 0.457 79 H N 0.570 119.662 119.070 0.038 0.000 2.548 79 H HA 0.095 4.680 4.556 0.048 0.000 0.331 79 H C -0.423 174.945 175.328 0.067 0.000 1.093 79 H CA -0.854 55.226 56.048 0.053 0.000 1.367 79 H CB 0.468 30.268 29.762 0.062 0.000 1.455 79 H HN -0.399 7.737 8.280 -0.239 0.000 0.519 80 D N 2.789 123.291 120.400 0.170 0.000 2.343 80 D HA -0.272 4.449 4.640 0.135 0.000 0.255 80 D C 0.538 176.957 176.300 0.198 0.000 1.187 80 D CA 0.519 54.607 54.000 0.147 0.000 0.875 80 D CB -0.236 40.617 40.800 0.089 0.000 1.136 80 D HN 0.124 8.599 8.370 0.176 0.000 0.469 81 G N 2.082 111.028 108.800 0.244 0.000 2.141 81 G HA2 -0.399 3.917 3.960 0.439 0.000 0.231 81 G HA3 -0.399 3.855 3.960 0.301 -0.113 0.231 81 G C -0.884 174.194 174.900 0.296 0.000 0.984 81 G CA -0.206 45.082 45.100 0.314 0.000 0.660 81 G HN 0.194 8.622 8.290 0.229 0.000 0.525 82 A N 1.226 124.183 122.820 0.228 0.000 2.451 82 A HA 0.586 5.232 4.320 0.183 -0.216 0.266 82 A C -1.418 176.254 177.584 0.147 0.000 1.119 82 A CA -0.394 51.751 52.037 0.180 0.000 0.786 82 A CB 0.727 19.816 19.000 0.148 0.000 1.061 82 A HN -0.763 7.510 8.150 0.205 0.000 0.503 83 F N 1.596 121.561 119.950 0.026 0.000 2.629 83 F HA 1.099 5.725 4.527 -0.062 -0.136 0.316 83 F C -2.764 173.087 175.800 0.085 0.000 1.081 83 F CA -2.866 55.129 58.000 -0.010 0.000 0.954 83 F CB 4.184 43.140 39.000 -0.073 0.000 1.337 83 F HN -0.379 7.863 8.300 -0.097 0.000 0.474 84 L N -5.340 115.925 121.223 0.069 0.000 2.445 84 L HA 0.678 5.288 4.340 0.195 -0.153 0.262 84 L C -1.891 175.158 176.870 0.299 0.000 0.974 84 L CA -1.103 53.838 54.840 0.168 0.000 0.822 84 L CB 3.729 45.834 42.059 0.077 0.000 1.339 84 L HN 0.644 8.970 8.230 0.160 0.000 0.409 85 I N 2.215 123.052 120.570 0.445 0.000 2.297 85 I HA 0.283 4.793 4.170 0.312 -0.154 0.291 85 I C -0.865 175.425 176.117 0.287 0.000 1.033 85 I CA -0.454 61.089 61.300 0.405 0.000 1.253 85 I CB 0.525 38.845 38.000 0.534 0.000 1.396 85 I HN -0.202 8.371 8.210 0.605 0.000 0.476 86 R N 6.056 126.703 120.500 0.245 0.000 2.668 86 R HA 0.884 5.490 4.340 0.075 -0.221 0.279 86 R C -1.270 175.178 176.300 0.247 0.000 0.976 86 R CA -3.098 53.104 56.100 0.171 0.000 0.978 86 R CB 2.883 33.245 30.300 0.103 0.000 1.133 86 R HN 0.098 8.509 8.270 0.235 0.000 0.484 87 E N 1.563 121.815 120.200 0.087 0.000 2.283 87 E HA 0.070 4.200 4.350 -0.368 0.000 0.278 87 E C 0.043 176.589 176.600 -0.091 0.000 1.027 87 E CA -0.813 55.473 56.400 -0.189 0.000 0.843 87 E CB 1.643 31.128 29.700 -0.358 0.000 1.062 87 E HN -0.173 8.218 8.360 0.052 0.000 0.401 88 S N 6.477 122.115 115.700 -0.103 0.000 2.549 88 S HA -0.039 4.426 4.470 -0.008 0.000 0.286 88 S C -0.260 174.309 174.600 -0.051 0.000 1.314 88 S CA 1.289 59.462 58.200 -0.045 0.000 1.062 88 S CB 0.631 63.811 63.200 -0.033 0.000 0.865 88 S HN 0.406 8.610 8.310 -0.177 0.000 0.498 89 E N 5.778 125.960 120.200 -0.029 0.000 2.104 89 E HA -0.106 4.227 4.350 -0.027 0.000 0.278 89 E C -0.262 176.324 176.600 -0.024 0.000 1.127 89 E CA 0.907 57.291 56.400 -0.025 0.000 0.897 89 E CB -1.729 27.959 29.700 -0.019 0.000 1.043 89 E HN 0.366 8.714 8.360 -0.020 0.000 0.410 90 S N 1.225 116.910 115.700 -0.025 0.000 1.493 90 S HA -0.237 4.223 4.470 -0.015 0.000 0.248 90 S C -0.843 173.743 174.600 -0.024 0.000 0.805 90 S CA 1.705 59.893 58.200 -0.019 0.000 1.194 90 S CB -0.615 62.577 63.200 -0.014 0.000 1.385 90 S HN 0.022 8.313 8.310 -0.030 0.000 0.507 91 A N 4.323 127.122 122.820 -0.035 0.000 2.279 91 A HA 0.373 4.680 4.320 -0.022 0.000 0.306 91 A C -2.659 174.887 177.584 -0.065 0.000 1.300 91 A CA -2.014 50.000 52.037 -0.038 0.000 0.925 91 A CB 0.351 19.332 19.000 -0.033 0.000 1.152 91 A HN -0.628 7.427 8.150 -0.039 0.072 0.544 92 P HA -0.052 4.508 4.420 -0.083 -0.190 0.286 92 P C 0.316 177.591 177.300 -0.042 0.000 1.269 92 P CA -0.751 62.321 63.100 -0.048 0.000 0.787 92 P CB 0.020 31.718 31.700 -0.003 0.000 0.920 93 G N 3.939 112.685 108.800 -0.090 0.000 2.221 93 G HA2 -0.452 3.568 3.960 0.099 0.000 0.265 93 G HA3 -0.452 3.585 3.960 0.128 0.000 0.265 93 G C -1.133 173.755 174.900 -0.019 0.000 1.041 93 G CA 0.255 45.360 45.100 0.008 0.000 0.807 93 G HN 0.037 8.434 8.290 -0.167 -0.207 0.502 94 D N 0.065 120.329 120.400 -0.227 0.000 2.408 94 D HA 0.322 5.001 4.640 0.066 0.000 0.261 94 D C -1.582 174.638 176.300 -0.133 0.000 1.190 94 D CA -0.235 53.722 54.000 -0.072 0.000 0.910 94 D CB 1.352 42.126 40.800 -0.045 0.000 1.097 94 D HN -0.823 7.297 8.370 -0.352 0.038 0.522 95 F N 3.607 123.660 119.950 0.172 0.000 2.380 95 F HA 0.610 5.376 4.527 0.172 -0.136 0.321 95 F C -0.034 175.855 175.800 0.149 0.000 1.103 95 F CA -0.623 57.487 58.000 0.183 0.000 1.067 95 F CB 2.876 42.019 39.000 0.239 0.000 1.265 95 F HN -0.386 8.156 8.300 0.403 0.000 0.517 96 S N -0.658 115.250 115.700 0.347 0.000 2.668 96 S HA 0.319 5.065 4.470 0.229 -0.139 0.277 96 S C -1.827 172.897 174.600 0.207 0.000 1.170 96 S CA -0.142 58.204 58.200 0.243 0.000 0.994 96 S CB 2.594 65.928 63.200 0.224 0.000 1.051 96 S HN 0.504 9.078 8.310 0.440 0.000 0.484 97 L N 7.996 129.321 121.223 0.170 0.000 2.433 97 L HA 0.131 4.558 4.340 0.144 0.000 0.284 97 L C -1.725 175.126 176.870 -0.030 0.000 1.120 97 L CA -0.515 54.387 54.840 0.103 0.000 0.879 97 L CB 0.520 42.618 42.059 0.064 0.000 1.232 97 L HN 0.454 8.804 8.230 0.200 0.000 0.454 98 S N 9.114 124.714 115.700 -0.167 0.000 2.405 98 S HA 0.141 4.055 4.470 -0.927 0.000 0.291 98 S C -1.910 172.573 174.600 -0.196 0.000 1.137 98 S CA 0.496 58.388 58.200 -0.513 0.000 1.061 98 S CB -0.351 62.492 63.200 -0.596 0.000 1.001 98 S HN 0.411 8.714 8.310 -0.012 0.000 0.507 99 V N 5.871 125.651 119.914 -0.224 0.000 2.623 99 V HA 0.334 4.577 4.120 -0.016 -0.133 0.304 99 V C -2.242 173.682 176.094 -0.283 0.000 1.054 99 V CA -2.231 59.935 62.300 -0.224 0.000 0.882 99 V CB 3.869 35.420 31.823 -0.454 0.000 1.002 99 V HN 0.282 8.304 8.190 -0.281 0.000 0.424 100 K N 10.125 130.471 120.400 -0.091 0.000 2.338 100 K HA 0.040 4.542 4.320 0.007 -0.177 0.290 100 K C -1.787 174.912 176.600 0.165 0.000 1.069 100 K CA 0.089 56.387 56.287 0.019 0.000 0.941 100 K CB -0.102 32.438 32.500 0.066 0.000 1.023 100 K HN 0.246 8.489 8.250 -0.011 0.000 0.477 101 F N 6.482 126.477 119.950 0.075 0.000 2.382 101 F HA 0.207 4.754 4.527 0.033 0.000 0.361 101 F C 0.291 176.110 175.800 0.033 0.000 1.109 101 F CA -2.276 55.755 58.000 0.053 0.000 1.031 101 F CB 0.370 39.418 39.000 0.081 0.000 1.234 101 F HN -0.132 8.276 8.300 0.181 0.000 0.445 102 G N 7.538 116.445 108.800 0.178 0.000 3.594 102 G HA2 -0.453 3.541 3.960 0.057 0.000 0.285 102 G HA3 -0.453 3.554 3.960 0.079 0.000 0.285 102 G C -0.660 174.288 174.900 0.080 0.000 1.551 102 G CA 1.241 46.396 45.100 0.092 0.000 1.061 102 G HN 0.450 8.854 8.290 0.190 0.000 0.624 103 N N 4.013 122.757 118.700 0.073 0.000 2.266 103 N HA 0.118 4.890 4.740 0.053 0.000 0.217 103 N C -1.602 173.941 175.510 0.055 0.000 1.211 103 N CA -0.208 52.875 53.050 0.054 0.000 0.881 103 N CB 2.080 40.588 38.487 0.035 0.000 1.153 103 N HN -0.041 8.388 8.380 0.082 0.000 0.489 104 D N 1.822 122.261 120.400 0.065 0.000 2.256 104 D HA 0.164 4.828 4.640 0.039 0.000 0.250 104 D C -1.306 175.026 176.300 0.052 0.000 1.093 104 D CA -0.033 53.998 54.000 0.052 0.000 0.882 104 D CB 1.760 42.588 40.800 0.047 0.000 1.185 104 D HN -0.598 7.822 8.370 0.084 0.000 0.437 105 V N 3.002 122.942 119.914 0.042 0.000 2.389 105 V HA -0.094 4.141 4.120 -0.018 -0.126 0.264 105 V C -0.838 175.291 176.094 0.058 0.000 1.049 105 V CA -0.075 62.242 62.300 0.028 0.000 0.932 105 V CB -0.874 30.983 31.823 0.057 0.000 1.011 105 V HN 0.265 8.481 8.190 0.044 0.000 0.475 106 Q N 7.642 127.406 119.800 -0.060 0.000 2.325 106 Q HA 0.249 4.535 4.340 -0.090 0.000 0.262 106 Q C -1.085 174.765 176.000 -0.249 0.000 0.968 106 Q CA -1.605 54.101 55.803 -0.162 0.000 0.877 106 Q CB 2.252 30.852 28.738 -0.230 0.000 1.253 106 Q HN 0.267 8.368 8.270 -0.116 0.099 0.448 107 H N 6.434 125.323 119.070 -0.302 0.000 2.787 107 H HA 0.212 4.925 4.556 -0.038 -0.180 0.275 107 H C -0.655 174.555 175.328 -0.197 0.000 1.183 107 H CA -0.755 55.203 56.048 -0.150 0.000 1.290 107 H CB -0.186 29.525 29.762 -0.086 0.000 1.438 107 H HN 0.534 8.844 8.280 0.050 0.000 0.487 108 F N 4.726 124.698 119.950 0.037 0.000 2.411 108 F HA 0.163 4.737 4.527 0.079 0.000 0.350 108 F C -0.542 175.305 175.800 0.078 0.000 1.114 108 F CA -0.984 57.051 58.000 0.059 0.000 1.135 108 F CB 0.759 39.783 39.000 0.039 0.000 1.120 108 F HN 0.298 8.722 8.300 0.205 0.000 0.495 109 K N 4.155 124.688 120.400 0.222 0.000 2.349 109 K HA 0.018 4.433 4.320 0.159 0.000 0.289 109 K C -1.121 175.556 176.600 0.128 0.000 1.064 109 K CA -0.006 56.370 56.287 0.149 0.000 0.947 109 K CB -0.196 32.356 32.500 0.086 0.000 1.007 109 K HN 0.460 8.837 8.250 0.212 0.000 0.478 110 V N 6.290 126.303 119.914 0.165 0.000 2.322 110 V HA 0.004 4.198 4.120 0.123 0.000 0.258 110 V C -1.345 174.815 176.094 0.111 0.000 1.074 110 V CA -0.248 62.157 62.300 0.176 0.000 0.909 110 V CB -0.526 31.475 31.823 0.296 0.000 1.090 110 V HN -0.044 8.177 8.190 0.202 0.090 0.486 111 L N 6.365 127.471 121.223 -0.195 0.000 2.399 111 L HA 0.223 4.517 4.340 -0.077 0.000 0.266 111 L C -0.520 176.255 176.870 -0.158 0.000 1.114 111 L CA -0.689 53.961 54.840 -0.317 0.000 0.804 111 L CB 1.178 42.776 42.059 -0.767 0.000 1.146 111 L HN -0.335 7.692 8.230 -0.339 0.000 0.451 112 R N -0.254 120.299 120.500 0.088 0.000 2.437 112 R HA 0.274 4.882 4.340 0.166 -0.168 0.310 112 R C -1.218 175.250 176.300 0.280 0.000 0.955 112 R CA -1.239 54.962 56.100 0.168 0.000 0.851 112 R CB 1.925 32.261 30.300 0.061 0.000 1.161 112 R HN 0.123 8.437 8.270 0.073 0.000 0.446 113 D N 2.733 123.291 120.400 0.263 0.000 2.485 113 D HA 0.023 4.745 4.640 0.136 0.000 0.229 113 D C 0.165 176.470 176.300 0.008 0.000 1.101 113 D CA -0.761 53.303 54.000 0.106 0.000 0.906 113 D CB -0.636 40.107 40.800 -0.096 0.000 1.019 113 D HN 0.033 8.546 8.370 0.238 0.000 0.516 114 G N 3.549 112.358 108.800 0.014 0.000 2.728 114 G HA2 -0.456 3.505 3.960 0.002 0.000 0.269 114 G HA3 -0.456 3.492 3.960 -0.021 0.000 0.269 114 G C -0.759 174.131 174.900 -0.016 0.000 1.334 114 G CA 0.072 45.167 45.100 -0.007 0.000 0.974 114 G HN -0.020 8.297 8.290 0.044 0.000 0.550 115 A N 3.906 126.708 122.820 -0.031 0.000 2.353 115 A HA 0.117 4.429 4.320 -0.013 0.000 0.218 115 A C -0.040 177.507 177.584 -0.062 0.000 1.760 115 A CA 0.649 52.669 52.037 -0.028 0.000 0.638 115 A CB 0.521 19.511 19.000 -0.017 0.000 1.280 115 A HN 0.408 8.537 8.150 -0.034 0.000 0.511 116 G N 0.058 108.814 108.800 -0.073 0.000 3.428 116 G HA2 0.184 4.029 3.960 -0.191 0.000 0.344 116 G HA3 0.184 4.125 3.960 -0.031 0.000 0.344 116 G C -1.888 172.905 174.900 -0.177 0.000 1.256 116 G CA -0.575 44.453 45.100 -0.121 0.000 1.209 116 G HN 0.102 8.364 8.290 -0.047 0.000 0.470 117 K N 1.696 121.880 120.400 -0.359 0.000 2.502 117 K HA 0.424 4.819 4.320 -0.062 -0.112 0.257 117 K C -1.979 174.416 176.600 -0.342 0.000 0.938 117 K CA -1.374 54.788 56.287 -0.208 0.000 0.819 117 K CB 4.020 36.478 32.500 -0.070 0.000 1.333 117 K HN -0.490 7.502 8.250 -0.430 0.000 0.434 118 Y N -0.462 119.969 120.300 0.219 0.000 2.301 118 Y HA 0.265 5.108 4.550 0.240 -0.149 0.325 118 Y C -1.136 174.964 175.900 0.333 0.000 1.103 118 Y CA -0.859 57.392 58.100 0.251 0.000 1.182 118 Y CB 2.578 41.150 38.460 0.187 0.000 1.139 118 Y HN -0.009 8.407 8.280 0.227 0.000 0.443 119 F N 0.279 120.374 119.950 0.241 0.000 2.499 119 F HA 0.639 5.262 4.527 0.160 0.000 0.333 119 F C -1.694 174.258 175.800 0.253 0.000 1.138 119 F CA -2.161 55.940 58.000 0.168 0.000 0.945 119 F CB 1.880 40.888 39.000 0.014 0.000 1.181 119 F HN 0.951 9.429 8.300 0.298 0.000 0.435 120 L N 2.411 123.830 121.223 0.328 0.000 2.445 120 L HA 0.474 5.031 4.340 0.108 -0.152 0.207 120 L C -0.346 176.765 176.870 0.402 0.000 1.053 120 L CA 0.266 55.272 54.840 0.276 0.000 0.841 120 L CB 0.728 42.958 42.059 0.286 0.000 1.074 120 L HN 0.135 8.673 8.230 0.514 0.000 0.479 121 W N -0.322 121.158 121.300 0.299 0.000 2.768 121 W HA -0.129 4.657 4.660 0.210 0.000 0.302 121 W C 0.101 176.755 176.519 0.225 0.000 1.080 121 W CA 2.198 59.707 57.345 0.275 0.000 1.611 121 W CB 0.688 30.417 29.460 0.448 0.000 1.179 121 W HN -0.402 8.217 8.180 0.732 0.000 0.512 122 V N -2.836 117.158 119.914 0.135 0.000 4.060 122 V HA 0.067 4.181 4.120 -0.010 0.000 0.170 122 V C -1.197 174.837 176.094 -0.100 0.000 1.358 122 V CA 0.127 62.351 62.300 -0.128 0.000 1.213 122 V CB 1.150 32.693 31.823 -0.467 0.000 1.269 122 V HN -0.409 8.070 8.190 0.482 0.000 0.591 123 V N 0.301 120.108 119.914 -0.179 0.000 2.686 123 V HA 0.164 4.103 4.120 -0.303 0.000 0.295 123 V C -0.493 175.196 176.094 -0.675 0.000 1.055 123 V CA -0.387 61.699 62.300 -0.357 0.000 1.050 123 V CB 0.067 31.691 31.823 -0.330 0.000 0.984 123 V HN -0.248 7.848 8.190 -0.157 0.000 0.482 124 K N 2.926 122.998 120.400 -0.547 0.000 2.202 124 K HA -0.039 4.093 4.320 -0.313 0.000 0.264 124 K C -1.374 174.837 176.600 -0.648 0.000 1.010 124 K CA -0.501 55.510 56.287 -0.460 0.000 0.940 124 K CB 0.628 32.998 32.500 -0.218 0.000 0.983 124 K HN -0.081 7.924 8.250 -0.408 0.000 0.475 125 F N 0.266 120.264 119.950 0.079 0.000 2.539 125 F HA 0.162 4.678 4.527 -0.018 0.000 0.328 125 F C 0.148 176.033 175.800 0.142 0.000 1.148 125 F CA -1.160 56.871 58.000 0.052 0.000 0.940 125 F CB 2.066 41.081 39.000 0.025 0.000 1.194 125 F HN -0.218 8.006 8.300 0.038 0.098 0.438 126 N N 3.534 122.372 118.700 0.229 0.000 2.043 126 N HA -0.329 4.628 4.740 0.124 -0.143 0.193 126 N C -0.233 175.458 175.510 0.302 0.000 1.037 126 N CA 2.660 55.820 53.050 0.183 0.000 0.851 126 N CB 0.445 38.993 38.487 0.102 0.000 1.027 126 N HN 0.510 8.999 8.380 0.182 0.000 0.422 127 S N -2.833 113.024 115.700 0.261 0.000 2.681 127 S HA 0.147 4.802 4.470 0.307 0.000 0.299 127 S C 0.474 175.100 174.600 0.042 0.000 1.113 127 S CA -0.670 57.650 58.200 0.200 0.000 1.013 127 S CB 2.258 65.510 63.200 0.088 0.000 1.076 127 S HN -0.436 7.998 8.310 0.206 0.000 0.534 128 L N 2.809 123.864 121.223 -0.281 0.000 2.201 128 L HA -0.309 3.778 4.340 -0.421 0.000 0.212 128 L C 1.466 178.282 176.870 -0.091 0.000 1.105 128 L CA 3.371 58.000 54.840 -0.352 0.000 0.775 128 L CB -0.315 41.448 42.059 -0.493 0.000 0.913 128 L HN 0.571 8.638 8.230 -0.271 0.000 0.440 129 N N -0.968 117.793 118.700 0.102 0.000 2.188 129 N HA -0.292 4.574 4.740 0.211 0.000 0.184 129 N C 1.700 177.183 175.510 -0.044 0.000 1.018 129 N CA 2.914 56.056 53.050 0.154 0.000 0.858 129 N CB -0.598 38.036 38.487 0.245 0.000 0.989 129 N HN 0.103 8.517 8.380 0.057 0.000 0.426 130 E N 0.946 121.125 120.200 -0.035 0.000 2.077 130 E HA -0.217 4.099 4.350 -0.057 0.000 0.193 130 E C 1.921 178.352 176.600 -0.280 0.000 0.989 130 E CA 2.474 58.834 56.400 -0.066 0.000 0.800 130 E CB -0.759 28.975 29.700 0.057 0.000 0.746 130 E HN 0.076 8.442 8.360 0.010 0.000 0.452 131 L N -0.664 120.352 121.223 -0.345 0.000 2.012 131 L HA -0.381 3.084 4.340 -1.460 0.000 0.210 131 L C 1.739 178.248 176.870 -0.602 0.000 1.073 131 L CA 3.122 57.564 54.840 -0.663 0.000 0.748 131 L CB -0.124 41.774 42.059 -0.268 0.000 0.891 131 L HN -0.653 7.481 8.230 -0.160 0.000 0.431 132 V N -0.530 119.054 119.914 -0.551 0.000 2.223 132 V HA -0.615 3.060 4.120 -0.742 0.000 0.244 132 V C 1.895 177.718 176.094 -0.452 0.000 1.045 132 V CA 4.651 66.564 62.300 -0.645 0.000 1.000 132 V CB -0.312 30.954 31.823 -0.929 0.000 0.635 132 V HN -0.578 7.318 8.190 -0.490 0.000 0.445 133 D N -2.356 117.855 120.400 -0.315 0.000 2.218 133 D HA -0.307 4.201 4.640 -0.220 0.000 0.204 133 D C 1.960 178.109 176.300 -0.252 0.000 0.976 133 D CA 3.179 57.045 54.000 -0.224 0.000 0.853 133 D CB 0.045 40.772 40.800 -0.121 0.000 0.939 133 D HN -0.342 7.856 8.370 -0.287 0.000 0.481 134 Y N 0.261 120.303 120.300 -0.432 0.000 2.070 134 Y HA -0.459 3.888 4.550 -0.338 0.000 0.279 134 Y C 1.315 176.914 175.900 -0.502 0.000 1.134 134 Y CA 3.787 61.595 58.100 -0.486 0.000 1.113 134 Y CB 0.498 38.547 38.460 -0.685 0.000 0.981 134 Y HN -0.614 7.461 8.280 -0.291 0.030 0.487 135 H N -2.312 116.490 119.070 -0.447 0.000 2.559 135 H HA -0.020 4.331 4.556 -0.580 -0.144 0.273 135 H C 2.764 177.823 175.328 -0.447 0.000 1.000 135 H CA 2.188 57.948 56.048 -0.479 0.000 1.195 135 H CB -0.645 28.872 29.762 -0.410 0.000 1.368 135 H HN -0.660 7.368 8.280 -0.418 0.000 0.592 136 R N -0.137 120.152 120.500 -0.353 0.000 2.152 136 R HA -0.244 3.964 4.340 -0.220 0.000 0.232 136 R C 0.842 176.753 176.300 -0.647 0.000 1.117 136 R CA 2.584 58.477 56.100 -0.346 0.000 0.981 136 R CB -0.191 29.950 30.300 -0.265 0.000 0.870 136 R HN -0.397 7.593 8.270 -0.366 0.061 0.451 137 S N -4.173 111.061 115.700 -0.776 0.000 2.564 137 S HA 0.121 3.742 4.470 -1.415 0.000 0.231 137 S C 0.137 174.083 174.600 -1.090 0.000 1.067 137 S CA 1.157 58.734 58.200 -1.039 0.000 0.908 137 S CB 2.499 65.350 63.200 -0.582 0.000 0.809 137 S HN -0.590 7.297 8.310 -0.630 0.044 0.491 138 T N 4.155 118.271 114.554 -0.732 0.000 2.909 138 T HA 0.100 4.282 4.350 -0.280 0.000 0.286 138 T C -1.191 173.472 174.700 -0.061 0.000 1.002 138 T CA 0.260 62.109 62.100 -0.418 0.000 1.074 138 T CB 1.306 69.732 68.868 -0.736 0.000 0.984 138 T HN -0.437 7.357 8.240 -0.743 0.000 0.495 139 S N 3.559 119.288 115.700 0.048 0.000 2.545 139 S HA -0.003 4.663 4.470 0.065 -0.157 0.275 139 S C 1.116 175.416 174.600 -0.499 0.000 1.299 139 S CA -1.046 57.114 58.200 -0.067 0.000 1.048 139 S CB 0.637 63.801 63.200 -0.061 0.000 0.938 139 S HN 0.220 8.550 8.310 0.034 0.000 0.496 140 V N 6.678 126.182 119.914 -0.684 0.000 2.273 140 V HA -0.204 2.993 4.120 -1.538 0.000 0.242 140 V C 0.330 176.196 176.094 -0.380 0.000 1.035 140 V CA 2.671 64.428 62.300 -0.904 0.000 1.013 140 V CB 0.057 31.435 31.823 -0.743 0.000 0.652 140 V HN -0.210 7.700 8.190 -0.467 0.000 0.452 141 S N 0.309 115.856 115.700 -0.256 0.000 2.416 141 S HA -0.006 4.519 4.470 0.092 0.000 0.287 141 S C -0.966 173.616 174.600 -0.031 0.000 1.139 141 S CA -0.256 57.916 58.200 -0.046 0.000 1.058 141 S CB 0.388 63.565 63.200 -0.039 0.000 0.967 141 S HN -0.203 7.859 8.310 -0.413 0.000 0.495 142 R N 7.275 127.831 120.500 0.094 0.000 2.891 142 R HA 0.041 4.427 4.340 0.076 0.000 0.248 142 R C -1.093 175.243 176.300 0.060 0.000 1.439 142 R CA -0.445 55.721 56.100 0.110 0.000 1.288 142 R CB -2.179 28.255 30.300 0.224 0.000 1.212 142 R HN 0.634 9.002 8.270 0.164 0.000 0.605 143 N N 2.081 120.785 118.700 0.007 0.000 2.731 143 N HA -0.015 4.731 4.740 0.011 0.000 0.362 143 N C -0.832 174.651 175.510 -0.045 0.000 0.685 143 N CA 0.543 53.590 53.050 -0.006 0.000 1.685 143 N CB 1.410 39.898 38.487 0.001 0.000 1.054 143 N HN -0.129 8.193 8.380 -0.028 0.041 1.731 144 Q N 0.613 120.360 119.800 -0.089 0.000 2.222 144 Q HA 0.151 4.421 4.340 -0.117 0.000 0.252 144 Q C -1.028 174.831 176.000 -0.235 0.000 0.926 144 Q CA -0.811 54.906 55.803 -0.142 0.000 0.899 144 Q CB 1.351 30.002 28.738 -0.144 0.000 1.250 144 Q HN -0.003 8.216 8.270 -0.085 0.000 0.441 145 Q N 2.156 121.781 119.800 -0.292 0.000 2.307 145 Q HA -0.123 4.008 4.340 -0.349 0.000 0.261 145 Q C -0.923 174.596 176.000 -0.801 0.000 1.051 145 Q CA -0.068 55.452 55.803 -0.472 0.000 0.911 145 Q CB -0.098 28.386 28.738 -0.423 0.000 1.227 145 Q HN 0.190 8.321 8.270 -0.232 0.000 0.418 146 I N 2.818 122.903 120.570 -0.809 0.000 2.436 146 I HA 0.295 3.983 4.170 -0.804 0.000 0.289 146 I C -2.022 173.733 176.117 -0.604 0.000 1.010 146 I CA -2.191 58.572 61.300 -0.896 0.000 1.098 146 I CB 0.812 38.022 38.000 -1.317 0.000 1.266 146 I HN -0.256 7.584 8.210 -0.617 0.000 0.434 147 F N 2.913 122.737 119.950 -0.210 0.000 2.594 147 F HA 0.495 5.047 4.527 -0.164 -0.123 0.335 147 F C 0.356 176.183 175.800 0.045 0.000 1.058 147 F CA -3.504 54.435 58.000 -0.103 0.000 0.981 147 F CB 2.960 41.891 39.000 -0.114 0.000 1.289 147 F HN 0.189 8.283 8.300 -0.343 0.000 0.490 148 L N 1.846 123.136 121.223 0.112 0.000 2.260 148 L HA 0.119 4.469 4.340 0.017 0.000 0.289 148 L C -0.261 176.703 176.870 0.157 0.000 1.057 148 L CA -0.104 54.690 54.840 -0.077 0.000 0.811 148 L CB -0.422 41.222 42.059 -0.692 0.000 1.184 148 L HN 0.051 8.315 8.230 0.057 0.000 0.429 149 R N 5.001 125.711 120.500 0.350 0.000 2.711 149 R HA 0.299 4.753 4.340 0.191 0.000 0.284 149 R C -1.446 174.998 176.300 0.241 0.000 0.968 149 R CA -2.374 53.881 56.100 0.258 0.000 0.924 149 R CB 2.875 33.282 30.300 0.179 0.000 1.162 149 R HN 0.331 8.765 8.270 0.439 0.100 0.465 150 D N 1.806 122.237 120.400 0.052 0.000 2.362 150 D HA 0.008 4.537 4.640 -0.185 0.000 0.242 150 D C 0.256 176.460 176.300 -0.160 0.000 1.132 150 D CA 0.616 54.566 54.000 -0.083 0.000 0.907 150 D CB 1.138 41.920 40.800 -0.030 0.000 1.195 150 D HN 0.210 8.603 8.370 0.038 0.000 0.429 151 I N -4.537 115.975 120.570 -0.096 0.000 3.004 151 I HA 0.096 4.332 4.170 0.110 0.000 0.287 151 I C -0.292 175.875 176.117 0.084 0.000 1.144 151 I CA 0.291 61.608 61.300 0.028 0.000 1.353 151 I CB 1.147 39.165 38.000 0.030 0.000 1.417 151 I HN 0.129 8.260 8.210 -0.132 0.000 0.602 152 E N 0.000 120.325 120.200 0.209 0.000 2.725 152 E HA 0.000 4.471 4.350 0.202 0.000 0.291 152 E CA 0.000 56.515 56.400 0.192 0.000 0.976 152 E CB 0.000 29.818 29.700 0.196 0.000 0.812 152 E HN 0.000 8.483 8.360 0.205 0.000 0.440