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 2dog_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLVEIGRFG APYALKGGLR FRGEPVVLHL ERVYVEGHGW RAIEDLYRVG DATA SEQUENCE EELVVHLAGV TDRTLAEALV GLRVYAEVAD LPPLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.499 4.480 0.031 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 R N 3.158 123.704 120.500 0.076 0.000 2.842 2 R HA -0.060 4.332 4.340 0.087 0.000 0.260 2 R C -1.477 174.908 176.300 0.143 0.000 1.495 2 R CA 0.435 56.590 56.100 0.092 0.000 1.024 2 R CB -1.496 28.845 30.300 0.068 0.000 1.147 2 R HN 0.460 8.762 8.270 0.054 0.000 0.553 3 L N 2.343 123.676 121.223 0.182 0.000 2.333 3 L HA 0.988 5.716 4.340 0.276 -0.222 0.269 3 L C -0.138 176.907 176.870 0.290 0.000 1.010 3 L CA -1.826 53.181 54.840 0.278 0.000 0.818 3 L CB 3.191 45.451 42.059 0.336 0.000 1.306 3 L HN -0.085 8.224 8.230 0.157 0.016 0.430 4 V N -2.477 117.608 119.914 0.284 0.000 2.971 4 V HA 0.406 4.620 4.120 0.157 0.000 0.309 4 V C -1.845 174.205 176.094 -0.072 0.000 1.130 4 V CA -2.231 60.149 62.300 0.134 0.000 0.964 4 V CB 3.579 35.443 31.823 0.068 0.000 1.029 4 V HN 0.387 8.753 8.190 0.293 0.000 0.427 5 E N 5.727 125.749 120.200 -0.296 0.000 2.070 5 E HA 0.097 4.144 4.350 -0.801 -0.177 0.282 5 E C -0.193 176.257 176.600 -0.250 0.000 1.104 5 E CA -0.528 55.553 56.400 -0.533 0.000 0.876 5 E CB -0.219 29.129 29.700 -0.587 0.000 1.055 5 E HN 0.337 8.589 8.360 -0.180 0.000 0.401 6 I N 1.131 121.599 120.570 -0.171 0.000 2.927 6 I HA 0.332 4.462 4.170 -0.067 0.000 0.268 6 I C -0.757 175.311 176.117 -0.083 0.000 1.153 6 I CA -0.288 60.980 61.300 -0.053 0.000 1.459 6 I CB 1.223 39.263 38.000 0.067 0.000 1.149 6 I HN -0.302 7.787 8.210 -0.201 0.000 0.443 7 G N -2.783 105.986 108.800 -0.052 0.000 2.645 7 G HA2 0.374 4.211 3.960 -0.360 0.000 0.292 7 G HA3 0.374 3.941 3.960 -0.655 0.001 0.292 7 G C -3.301 171.483 174.900 -0.194 0.000 1.415 7 G CA -0.075 44.871 45.100 -0.257 0.000 0.785 7 G HN -0.851 7.424 8.290 -0.025 0.000 0.483 8 R N -1.687 118.633 120.500 -0.300 0.000 2.651 8 R HA 0.359 4.558 4.340 -0.363 -0.077 0.278 8 R C -2.126 174.076 176.300 -0.164 0.000 1.010 8 R CA -1.662 54.280 56.100 -0.262 0.000 0.896 8 R CB 3.793 33.982 30.300 -0.185 0.000 1.211 8 R HN -0.027 7.880 8.270 -0.440 0.099 0.456 9 F N 3.571 123.550 119.950 0.048 0.000 2.506 9 F HA 0.450 5.213 4.527 0.081 -0.187 0.371 9 F C 0.629 176.423 175.800 -0.009 0.000 1.078 9 F CA -0.182 57.839 58.000 0.034 0.000 1.195 9 F CB -0.512 38.487 39.000 -0.002 0.000 1.099 9 F HN 0.210 8.338 8.300 -0.287 0.000 0.548 10 G N 3.453 112.362 108.800 0.181 0.000 2.632 10 G HA2 -0.039 3.957 3.960 0.059 0.000 0.220 10 G HA3 -0.039 3.957 3.960 0.059 0.000 0.220 10 G C -2.220 172.726 174.900 0.077 0.000 1.439 10 G CA -0.320 44.832 45.100 0.086 0.000 0.934 10 G HN 0.619 9.038 8.290 0.215 0.000 0.536 11 A N -1.999 120.864 122.820 0.071 0.000 2.356 11 A HA 0.621 4.960 4.320 0.032 0.000 0.323 11 A C -2.736 174.876 177.584 0.047 0.000 1.119 11 A CA -3.532 48.533 52.037 0.047 0.000 0.790 11 A CB 1.191 20.213 19.000 0.037 0.000 1.273 11 A HN -0.273 7.927 8.150 0.083 0.000 0.452 12 P HA 0.060 4.462 4.420 -0.030 0.000 0.271 12 P C -1.895 175.430 177.300 0.041 0.000 1.233 12 P CA -0.313 62.786 63.100 -0.003 0.000 0.764 12 P CB -0.298 31.384 31.700 -0.029 0.000 0.825 13 Y N 7.376 127.629 120.300 -0.079 0.000 2.245 13 Y HA -0.381 4.162 4.550 -0.011 0.000 0.355 13 Y C -0.520 175.368 175.900 -0.020 0.000 1.278 13 Y CA 0.598 58.670 58.100 -0.045 0.000 1.593 13 Y CB 0.933 39.338 38.460 -0.091 0.000 1.393 13 Y HN -0.128 8.134 8.280 0.112 0.085 0.662 14 A N -0.198 122.295 122.820 -0.547 0.000 2.599 14 A HA -0.111 4.056 4.320 -0.256 0.000 0.240 14 A C 0.791 178.357 177.584 -0.031 0.000 1.109 14 A CA 1.070 52.937 52.037 -0.284 0.000 0.798 14 A CB 0.312 19.117 19.000 -0.325 0.000 1.050 14 A HN 0.130 7.237 8.150 -1.738 0.000 0.518 15 L N -1.095 120.115 121.223 -0.021 0.000 2.263 15 L HA -0.452 3.891 4.340 0.005 0.000 0.216 15 L C 1.671 178.579 176.870 0.063 0.000 1.111 15 L CA 2.329 57.178 54.840 0.015 0.000 0.773 15 L CB -0.579 41.484 42.059 0.006 0.000 0.906 15 L HN 0.370 8.570 8.230 -0.050 0.000 0.439 16 K N -2.213 118.258 120.400 0.117 0.000 2.304 16 K HA -0.399 4.001 4.320 0.134 0.000 0.204 16 K C 0.877 177.590 176.600 0.189 0.000 1.044 16 K CA 2.148 58.547 56.287 0.186 0.000 0.932 16 K CB -0.573 32.120 32.500 0.323 0.000 0.735 16 K HN 0.174 8.435 8.250 0.102 0.050 0.468 17 G N -4.400 104.484 108.800 0.141 0.000 2.148 17 G HA2 -0.301 3.670 3.960 0.019 0.000 0.203 17 G HA3 -0.301 3.821 3.960 0.079 -0.115 0.203 17 G C -0.404 174.471 174.900 -0.043 0.000 0.993 17 G CA -0.355 44.783 45.100 0.063 0.000 0.661 17 G HN -0.178 8.134 8.290 0.132 0.057 0.518 18 G N -1.416 107.326 108.800 -0.097 0.000 2.507 18 G HA2 0.470 3.642 3.960 -1.314 0.000 0.271 18 G HA3 0.470 3.846 3.960 -0.973 0.000 0.271 18 G C -1.958 172.757 174.900 -0.308 0.000 1.189 18 G CA -1.276 43.382 45.100 -0.737 0.000 0.859 18 G HN -0.714 7.678 8.290 0.170 0.000 0.542 19 L N -0.134 120.850 121.223 -0.399 0.000 2.406 19 L HA 0.192 4.471 4.340 -0.102 0.000 0.272 19 L C -1.255 175.603 176.870 -0.021 0.000 0.980 19 L CA -1.071 53.650 54.840 -0.198 0.000 0.831 19 L CB 3.681 45.480 42.059 -0.434 0.000 1.253 19 L HN -0.064 7.798 8.230 -0.613 0.000 0.406 20 R N 2.377 122.935 120.500 0.096 0.000 2.474 20 R HA -0.114 4.420 4.340 0.102 -0.132 0.339 20 R C -1.354 175.104 176.300 0.264 0.000 1.033 20 R CA 0.524 56.713 56.100 0.149 0.000 0.997 20 R CB -0.390 29.994 30.300 0.140 0.000 0.963 20 R HN 0.268 8.594 8.270 0.094 0.000 0.438 21 F N 6.368 126.380 119.950 0.104 0.000 2.361 21 F HA 0.305 5.030 4.527 0.112 -0.130 0.364 21 F C -1.582 174.206 175.800 -0.020 0.000 1.120 21 F CA -2.235 55.813 58.000 0.080 0.000 1.102 21 F CB 2.138 41.192 39.000 0.089 0.000 1.183 21 F HN 0.220 8.594 8.300 0.267 0.086 0.476 22 R N 8.742 128.854 120.500 -0.646 0.000 2.280 22 R HA 0.310 4.330 4.340 -0.533 0.000 0.326 22 R C -1.244 174.503 176.300 -0.921 0.000 1.080 22 R CA -1.203 54.516 56.100 -0.635 0.000 1.002 22 R CB 0.479 30.599 30.300 -0.300 0.000 1.136 22 R HN 0.212 8.247 8.270 -0.392 0.000 0.509 23 G N 3.373 111.499 108.800 -1.123 0.000 2.725 23 G HA2 0.332 4.108 3.960 -0.497 0.000 0.288 23 G HA3 0.332 3.754 3.960 -0.870 0.016 0.288 23 G C -1.701 173.019 174.900 -0.300 0.000 1.399 23 G CA -0.958 43.706 45.100 -0.726 0.000 0.859 23 G HN -0.383 7.280 8.290 -1.045 0.000 0.479 24 E N 0.084 120.209 120.200 -0.126 0.000 2.458 24 E HA -0.075 4.235 4.350 -0.066 0.000 0.264 24 E C 0.678 177.284 176.600 0.009 0.000 1.097 24 E CA -0.500 55.872 56.400 -0.046 0.000 0.973 24 E CB -0.068 29.625 29.700 -0.013 0.000 0.963 24 E HN -0.390 7.809 8.360 -0.108 0.096 0.451 25 P HA -0.066 4.388 4.420 0.056 0.000 0.226 25 P C 0.307 177.674 177.300 0.112 0.000 1.153 25 P CA 1.821 64.955 63.100 0.058 0.000 0.777 25 P CB -0.008 31.719 31.700 0.045 0.000 0.794 26 V N -0.350 119.627 119.914 0.104 0.000 3.078 26 V HA -0.175 4.059 4.120 0.189 0.000 0.265 26 V C 0.833 177.034 176.094 0.178 0.000 1.122 26 V CA 1.307 63.691 62.300 0.139 0.000 1.141 26 V CB -0.598 31.267 31.823 0.069 0.000 0.735 26 V HN -0.140 8.035 8.190 0.068 0.055 0.498 27 V N 1.372 121.386 119.914 0.166 0.000 2.759 27 V HA -0.375 3.832 4.120 0.145 0.000 0.256 27 V C 1.233 177.404 176.094 0.128 0.000 1.080 27 V CA 2.604 65.007 62.300 0.172 0.000 1.101 27 V CB -0.554 31.453 31.823 0.307 0.000 0.698 27 V HN -0.615 7.600 8.190 0.153 0.067 0.477 28 L N -1.967 119.326 121.223 0.117 0.000 2.549 28 L HA -0.241 4.105 4.340 0.009 0.000 0.229 28 L C 0.893 177.695 176.870 -0.113 0.000 1.158 28 L CA 1.628 56.472 54.840 0.007 0.000 0.842 28 L CB -0.779 41.267 42.059 -0.021 0.000 0.952 28 L HN -0.512 7.660 8.230 0.147 0.147 0.452 29 H N -3.847 115.248 119.070 0.041 0.000 2.755 29 H HA 0.115 4.689 4.556 0.031 0.000 0.273 29 H C -0.419 174.930 175.328 0.034 0.000 1.055 29 H CA 0.278 56.347 56.048 0.034 0.000 1.191 29 H CB 1.659 31.440 29.762 0.032 0.000 1.536 29 H HN -0.559 7.654 8.280 0.223 0.201 0.529 30 L N -1.117 120.181 121.223 0.125 0.000 2.479 30 L HA 0.045 4.446 4.340 0.101 0.000 0.249 30 L C -0.084 176.818 176.870 0.053 0.000 1.178 30 L CA 0.057 54.949 54.840 0.088 0.000 0.811 30 L CB 1.043 43.144 42.059 0.070 0.000 1.187 30 L HN -0.503 7.608 8.230 0.117 0.188 0.480 31 E N -3.122 117.112 120.200 0.055 0.000 2.475 31 E HA 0.165 4.531 4.350 0.026 0.000 0.205 31 E C -0.775 175.855 176.600 0.050 0.000 0.822 31 E CA 0.635 57.061 56.400 0.043 0.000 1.240 31 E CB 2.851 32.578 29.700 0.044 0.000 1.222 31 E HN 0.294 8.697 8.360 0.073 0.000 0.581 32 R N -2.888 117.666 120.500 0.090 0.000 2.923 32 R HA 0.811 5.211 4.340 0.100 0.000 0.252 32 R C -0.997 175.392 176.300 0.148 0.000 1.130 32 R CA -0.935 55.247 56.100 0.138 0.000 1.043 32 R CB 2.960 33.383 30.300 0.206 0.000 1.205 32 R HN -0.451 7.881 8.270 0.103 0.000 0.495 33 V N -8.128 111.888 119.914 0.171 0.000 3.182 33 V HA 0.545 4.666 4.120 0.003 0.000 0.308 33 V C -2.543 173.509 176.094 -0.071 0.000 1.240 33 V CA -2.886 59.425 62.300 0.018 0.000 1.063 33 V CB 3.547 35.295 31.823 -0.125 0.000 1.076 33 V HN 0.665 8.889 8.190 0.224 0.101 0.446 34 Y N 0.949 120.877 120.300 -0.620 0.000 2.329 34 Y HA 0.302 4.256 4.550 -0.994 0.000 0.328 34 Y C -2.184 173.435 175.900 -0.467 0.000 0.992 34 Y CA -2.690 54.762 58.100 -1.079 0.000 1.151 34 Y CB 2.139 39.266 38.460 -2.223 0.000 1.150 34 Y HN -0.333 7.764 8.280 -0.306 0.000 0.450 35 V N 9.878 129.675 119.914 -0.195 0.000 2.352 35 V HA -0.127 3.930 4.120 -0.105 0.000 0.253 35 V C -0.967 174.839 176.094 -0.479 0.000 1.083 35 V CA 0.259 62.454 62.300 -0.175 0.000 0.993 35 V CB -0.288 31.570 31.823 0.060 0.000 1.111 35 V HN 0.177 8.421 8.190 0.089 0.000 0.490 36 E N 8.541 128.361 120.200 -0.634 0.000 2.168 36 E HA -0.295 3.471 4.350 -0.972 0.000 0.254 36 E C -0.626 175.873 176.600 -0.169 0.000 1.228 36 E CA 0.923 56.990 56.400 -0.556 0.000 0.956 36 E CB -0.518 29.063 29.700 -0.198 0.000 1.031 36 E HN -0.022 8.047 8.360 -0.486 0.000 0.441 37 G N 5.130 113.900 108.800 -0.049 0.000 3.345 37 G HA2 -0.165 3.855 3.960 0.100 0.000 0.199 37 G HA3 -0.165 3.894 3.960 0.164 0.000 0.199 37 G C -0.578 174.517 174.900 0.324 0.000 1.057 37 G CA 0.306 45.491 45.100 0.141 0.000 0.865 37 G HN 0.012 8.256 8.290 -0.076 0.000 0.449 38 H N 0.878 119.975 119.070 0.044 0.000 2.451 38 H HA 0.315 4.913 4.556 0.069 0.000 0.240 38 H C -0.300 175.120 175.328 0.152 0.000 1.071 38 H CA 0.180 56.277 56.048 0.081 0.000 1.477 38 H CB 3.051 32.851 29.762 0.063 0.000 1.376 38 H HN -0.055 8.369 8.280 0.240 0.000 0.549 39 G N -2.520 106.493 108.800 0.356 0.000 2.606 39 G HA2 0.081 4.304 3.960 0.438 0.000 0.300 39 G HA3 0.081 4.220 3.960 0.299 0.000 0.300 39 G C -2.780 172.375 174.900 0.426 0.000 1.360 39 G CA -0.302 45.025 45.100 0.379 0.000 0.783 39 G HN -0.431 8.057 8.290 0.330 0.000 0.484 40 W N -0.465 120.968 121.300 0.221 0.000 2.218 40 W HA -0.014 4.911 4.660 0.442 0.000 0.326 40 W C -0.524 176.082 176.519 0.145 0.000 1.276 40 W CA 1.193 58.657 57.345 0.200 0.000 1.210 40 W CB 1.115 30.562 29.460 -0.021 0.000 1.143 40 W HN 0.043 8.543 8.180 0.534 0.000 0.563 41 R N 1.510 122.206 120.500 0.326 0.000 2.912 41 R HA 0.382 4.835 4.340 0.189 0.000 0.262 41 R C -2.187 174.228 176.300 0.191 0.000 1.057 41 R CA -2.556 53.666 56.100 0.204 0.000 0.981 41 R CB 4.582 34.957 30.300 0.124 0.000 1.201 41 R HN 0.503 8.842 8.270 0.291 0.106 0.484 42 A N -0.644 122.248 122.820 0.121 0.000 2.356 42 A HA 0.829 5.220 4.320 0.118 0.000 0.323 42 A C -1.672 175.940 177.584 0.047 0.000 1.119 42 A CA -2.175 49.917 52.037 0.093 0.000 0.790 42 A CB 2.804 21.850 19.000 0.077 0.000 1.273 42 A HN 0.357 8.566 8.150 0.098 0.000 0.452 43 I N 0.378 120.964 120.570 0.027 0.000 2.365 43 I HA -0.041 4.125 4.170 -0.006 0.000 0.291 43 I C 0.027 176.146 176.117 0.003 0.000 1.004 43 I CA 0.480 61.779 61.300 -0.002 0.000 1.311 43 I CB 0.794 38.776 38.000 -0.030 0.000 1.401 43 I HN -0.040 8.193 8.210 0.038 0.000 0.491 44 E N 6.903 127.103 120.200 0.001 0.000 2.306 44 E HA 0.091 4.440 4.350 -0.003 0.000 0.201 44 E C -0.756 175.822 176.600 -0.037 0.000 0.874 44 E CA 0.570 56.966 56.400 -0.007 0.000 0.972 44 E CB 2.021 31.724 29.700 0.005 0.000 0.957 44 E HN 0.371 8.736 8.360 0.008 0.000 0.492 45 D N -1.538 118.824 120.400 -0.065 0.000 2.931 45 D HA 0.193 4.778 4.640 -0.090 0.000 0.215 45 D C -2.320 173.836 176.300 -0.240 0.000 1.297 45 D CA 0.234 54.148 54.000 -0.142 0.000 0.892 45 D CB 2.832 43.510 40.800 -0.203 0.000 1.642 45 D HN -0.713 7.644 8.370 -0.023 0.000 0.560 46 L N -1.556 119.502 121.223 -0.274 0.000 2.409 46 L HA 0.956 5.087 4.340 -0.679 -0.198 0.255 46 L C -1.954 174.695 176.870 -0.369 0.000 1.027 46 L CA -1.538 53.048 54.840 -0.424 0.000 0.834 46 L CB 3.807 45.778 42.059 -0.146 0.000 1.426 46 L HN -0.063 8.076 8.230 -0.151 0.000 0.411 47 Y N -4.482 115.838 120.300 0.032 0.000 2.521 47 Y HA 0.164 4.725 4.550 0.019 0.000 0.326 47 Y C -2.299 173.612 175.900 0.018 0.000 1.176 47 Y CA -1.467 56.642 58.100 0.015 0.000 1.079 47 Y CB 1.690 40.147 38.460 -0.005 0.000 1.341 47 Y HN -0.074 7.910 8.280 -0.494 0.000 0.456 48 R N 2.452 123.082 120.500 0.217 0.000 2.291 48 R HA 0.158 4.706 4.340 0.121 -0.135 0.333 48 R C -0.965 175.421 176.300 0.142 0.000 1.082 48 R CA -0.094 56.090 56.100 0.140 0.000 0.948 48 R CB -0.217 30.132 30.300 0.081 0.000 1.009 48 R HN 0.345 8.727 8.270 0.188 0.000 0.460 49 V N 7.378 127.387 119.914 0.159 0.000 2.356 49 V HA -0.017 4.162 4.120 0.099 0.000 0.258 49 V C 0.806 176.952 176.094 0.086 0.000 1.065 49 V CA -0.172 62.207 62.300 0.132 0.000 0.935 49 V CB -1.294 30.647 31.823 0.196 0.000 1.061 49 V HN 0.134 8.355 8.190 0.164 0.067 0.484 50 G N 10.310 119.144 108.800 0.057 0.000 2.846 50 G HA2 -0.488 3.490 3.960 0.029 0.000 0.317 50 G HA3 -0.488 3.497 3.960 0.041 0.000 0.317 50 G C -0.667 174.252 174.900 0.031 0.000 1.210 50 G CA 1.515 46.638 45.100 0.039 0.000 0.972 50 G HN 0.284 8.604 8.290 0.049 0.000 0.567 51 E N 4.659 124.876 120.200 0.029 0.000 2.651 51 E HA 0.229 4.584 4.350 0.010 0.000 0.208 51 E C -1.612 174.993 176.600 0.007 0.000 0.997 51 E CA -0.837 55.571 56.400 0.013 0.000 1.020 51 E CB 0.672 30.376 29.700 0.006 0.000 1.052 51 E HN 0.040 8.421 8.360 0.035 0.000 0.465 52 E N -3.095 117.120 120.200 0.024 0.000 2.460 52 E HA 0.227 4.563 4.350 -0.023 0.000 0.277 52 E C -2.426 174.194 176.600 0.032 0.000 1.010 52 E CA -1.424 54.984 56.400 0.013 0.000 0.838 52 E CB 3.664 33.385 29.700 0.035 0.000 1.448 52 E HN -0.486 7.718 8.360 0.043 0.181 0.462 53 L N 0.007 121.237 121.223 0.011 0.000 2.401 53 L HA 0.315 4.851 4.340 0.079 -0.148 0.266 53 L C -1.645 175.257 176.870 0.054 0.000 0.991 53 L CA -0.659 54.206 54.840 0.042 0.000 0.818 53 L CB 3.523 45.591 42.059 0.016 0.000 1.321 53 L HN 0.232 8.449 8.230 -0.022 0.000 0.413 54 V N 3.453 123.360 119.914 -0.011 0.000 2.325 54 V HA 0.293 4.522 4.120 -0.051 -0.139 0.280 54 V C -1.440 174.511 176.094 -0.239 0.000 1.016 54 V CA -1.448 60.753 62.300 -0.166 0.000 0.818 54 V CB 0.504 32.047 31.823 -0.467 0.000 1.019 54 V HN 0.175 8.360 8.190 -0.009 0.000 0.434 55 V N 7.306 127.186 119.914 -0.057 0.000 2.509 55 V HA 0.080 4.141 4.120 -0.099 0.000 0.284 55 V C -1.202 174.787 176.094 -0.175 0.000 1.047 55 V CA -0.827 61.434 62.300 -0.065 0.000 0.952 55 V CB 1.382 33.201 31.823 -0.007 0.000 0.988 55 V HN 0.475 8.726 8.190 0.100 0.000 0.469 56 H N 7.437 126.392 119.070 -0.191 0.000 2.661 56 H HA 0.271 4.744 4.556 -0.139 0.000 0.290 56 H C -0.827 174.440 175.328 -0.102 0.000 1.082 56 H CA -1.416 54.545 56.048 -0.146 0.000 1.234 56 H CB 0.151 29.828 29.762 -0.142 0.000 1.387 56 H HN 0.067 8.379 8.280 0.054 0.000 0.476 57 L N 3.665 124.859 121.223 -0.049 0.000 2.461 57 L HA 0.333 4.878 4.340 -0.006 -0.209 0.272 57 L C 0.674 177.545 176.870 0.003 0.000 1.197 57 L CA -0.250 54.572 54.840 -0.031 0.000 0.836 57 L CB 0.701 42.709 42.059 -0.084 0.000 1.105 57 L HN 0.261 8.406 8.230 -0.142 0.000 0.477 58 A N 0.585 123.417 122.820 0.021 0.000 2.488 58 A HA -0.151 4.455 4.320 0.029 -0.269 0.249 58 A C 0.322 177.920 177.584 0.024 0.000 1.083 58 A CA 0.502 52.555 52.037 0.028 0.000 0.768 58 A CB 0.524 19.546 19.000 0.035 0.000 1.017 58 A HN 0.231 8.297 8.150 0.028 0.100 0.496 59 G N 2.136 110.950 108.800 0.023 0.000 2.527 59 G HA2 -0.393 3.581 3.960 0.022 0.000 0.218 59 G HA3 -0.393 3.580 3.960 0.022 0.000 0.218 59 G C -0.709 174.198 174.900 0.013 0.000 1.177 59 G CA -0.012 45.101 45.100 0.020 0.000 0.695 59 G HN -0.047 8.391 8.290 0.026 -0.132 0.517 60 V N 5.045 124.957 119.914 -0.003 0.000 2.416 60 V HA -0.197 3.912 4.120 -0.019 0.000 0.260 60 V C -0.245 175.855 176.094 0.009 0.000 1.018 60 V CA 1.626 63.914 62.300 -0.020 0.000 1.120 60 V CB -0.607 31.169 31.823 -0.078 0.000 1.081 60 V HN -0.540 7.565 8.190 -0.009 0.080 0.474 61 T N 1.114 115.679 114.554 0.018 0.000 3.339 61 T HA 0.144 4.532 4.350 0.063 0.000 0.292 61 T C -1.367 173.351 174.700 0.031 0.000 1.012 61 T CA -1.606 60.517 62.100 0.039 0.000 0.937 61 T CB 0.014 68.904 68.868 0.038 0.000 1.164 61 T HN -0.402 7.845 8.240 0.010 0.000 0.509 62 D N -4.045 116.365 120.400 0.016 0.000 2.706 62 D HA 0.110 4.882 4.640 0.019 -0.121 0.225 62 D C -0.089 176.208 176.300 -0.005 0.000 1.241 62 D CA -1.000 53.006 54.000 0.010 0.000 0.784 62 D CB 2.093 42.898 40.800 0.008 0.000 1.521 62 D HN -0.963 7.347 8.370 0.004 0.062 0.461 63 R N 0.415 120.913 120.500 -0.005 0.000 2.117 63 R HA -0.447 3.880 4.340 -0.021 0.000 0.243 63 R C 1.149 177.436 176.300 -0.023 0.000 1.143 63 R CA 4.513 60.603 56.100 -0.016 0.000 0.968 63 R CB -0.090 30.202 30.300 -0.014 0.000 0.863 63 R HN 0.644 8.915 8.270 0.002 0.000 0.444 64 T N 1.173 115.719 114.554 -0.014 0.000 2.595 64 T HA -0.325 4.019 4.350 -0.010 0.000 0.264 64 T C 1.936 176.625 174.700 -0.019 0.000 1.058 64 T CA 4.144 66.238 62.100 -0.011 0.000 1.166 64 T CB -0.820 68.048 68.868 -0.001 0.000 0.863 64 T HN -0.258 7.961 8.240 -0.008 0.016 0.415 65 L N -0.164 121.047 121.223 -0.019 0.000 2.013 65 L HA -0.471 3.862 4.340 -0.012 0.000 0.212 65 L C 1.966 178.791 176.870 -0.075 0.000 1.073 65 L CA 3.088 57.911 54.840 -0.029 0.000 0.753 65 L CB -0.526 41.519 42.059 -0.023 0.000 0.890 65 L HN 0.182 8.799 8.230 -0.013 -0.395 0.432 66 A N -1.628 121.137 122.820 -0.091 0.000 1.851 66 A HA -0.408 3.782 4.320 -0.217 0.000 0.216 66 A C 2.466 179.961 177.584 -0.148 0.000 1.195 66 A CA 3.005 54.951 52.037 -0.151 0.000 0.622 66 A CB -0.865 18.060 19.000 -0.125 0.000 0.831 66 A HN -0.067 8.045 8.150 -0.064 0.000 0.444 67 E N -0.831 119.317 120.200 -0.087 0.000 2.147 67 E HA -0.423 3.888 4.350 -0.064 0.000 0.199 67 E C 2.605 179.163 176.600 -0.069 0.000 1.005 67 E CA 2.911 59.273 56.400 -0.064 0.000 0.810 67 E CB -0.146 29.534 29.700 -0.032 0.000 0.736 67 E HN 0.233 8.443 8.360 -0.066 0.111 0.460 68 A N -2.039 120.742 122.820 -0.065 0.000 1.972 68 A HA -0.221 4.101 4.320 0.003 0.000 0.219 68 A C 0.521 177.986 177.584 -0.197 0.000 1.169 68 A CA 2.462 54.469 52.037 -0.050 0.000 0.635 68 A CB -0.043 18.969 19.000 0.020 0.000 0.810 68 A HN -0.414 7.597 8.150 -0.059 0.104 0.446 69 L N -4.944 116.127 121.223 -0.252 0.000 2.791 69 L HA 0.091 4.175 4.340 -0.426 0.000 0.239 69 L C -1.078 175.648 176.870 -0.241 0.000 1.203 69 L CA -1.041 53.593 54.840 -0.344 0.000 1.002 69 L CB -0.203 41.594 42.059 -0.436 0.000 1.295 69 L HN -0.330 7.615 8.230 -0.214 0.156 0.504 70 V N -0.683 119.151 119.914 -0.133 0.000 2.481 70 V HA -0.151 3.971 4.120 0.002 0.000 0.286 70 V C 0.035 176.147 176.094 0.029 0.000 1.042 70 V CA 0.180 62.462 62.300 -0.031 0.000 0.928 70 V CB 0.512 32.314 31.823 -0.036 0.000 0.986 70 V HN -0.483 7.439 8.190 -0.129 0.191 0.462 71 G N 5.103 113.956 108.800 0.088 0.000 2.308 71 G HA2 -0.276 3.714 3.960 0.051 0.000 0.221 71 G HA3 -0.276 3.706 3.960 0.037 0.000 0.221 71 G C -0.721 174.216 174.900 0.061 0.000 1.032 71 G CA 0.328 45.464 45.100 0.060 0.000 0.623 71 G HN -0.202 8.176 8.290 0.147 0.000 0.506 72 L N 1.303 122.580 121.223 0.090 0.000 2.472 72 L HA -0.051 4.302 4.340 0.022 0.000 0.260 72 L C -0.563 176.307 176.870 -0.001 0.000 1.209 72 L CA 0.215 55.087 54.840 0.054 0.000 0.817 72 L CB 0.617 42.704 42.059 0.048 0.000 1.106 72 L HN -0.508 7.697 8.230 0.106 0.088 0.479 73 R N -1.246 119.200 120.500 -0.091 0.000 2.643 73 R HA 0.119 4.296 4.340 -0.272 0.000 0.272 73 R C -1.592 174.509 176.300 -0.333 0.000 0.995 73 R CA -0.832 55.133 56.100 -0.226 0.000 1.032 73 R CB 1.332 31.512 30.300 -0.201 0.000 1.126 73 R HN 0.272 8.512 8.270 -0.052 0.000 0.505 74 V N -0.225 119.416 119.914 -0.455 0.000 2.547 74 V HA 0.756 4.860 4.120 -0.411 -0.231 0.299 74 V C -0.624 175.250 176.094 -0.367 0.000 1.040 74 V CA -2.230 59.807 62.300 -0.438 0.000 0.913 74 V CB 1.325 32.813 31.823 -0.558 0.000 0.992 74 V HN 0.471 8.306 8.190 -0.416 0.106 0.449 75 Y N 4.722 124.821 120.300 -0.336 0.000 2.549 75 Y HA 0.393 5.034 4.550 -0.110 -0.156 0.339 75 Y C -1.433 174.404 175.900 -0.105 0.000 1.053 75 Y CA -1.563 56.432 58.100 -0.174 0.000 1.105 75 Y CB 4.347 42.741 38.460 -0.111 0.000 1.258 75 Y HN -0.015 8.160 8.280 -0.175 0.000 0.478 76 A N -1.862 121.056 122.820 0.163 0.000 2.384 76 A HA 0.507 4.935 4.320 0.179 0.000 0.312 76 A C -2.609 175.139 177.584 0.274 0.000 1.113 76 A CA -2.166 49.979 52.037 0.180 0.000 0.779 76 A CB 3.305 22.370 19.000 0.109 0.000 1.307 76 A HN 0.790 8.937 8.150 0.176 0.108 0.436 77 E N 1.090 121.461 120.200 0.285 0.000 2.182 77 E HA 0.480 5.141 4.350 0.237 -0.169 0.258 77 E C 0.926 177.611 176.600 0.142 0.000 0.879 77 E CA -2.010 54.536 56.400 0.243 0.000 0.754 77 E CB 2.230 32.094 29.700 0.273 0.000 1.162 77 E HN 0.180 8.700 8.360 0.267 0.000 0.419 78 V N 7.211 127.191 119.914 0.110 0.000 2.428 78 V HA -0.525 3.636 4.120 0.069 0.000 0.255 78 V C 1.053 177.181 176.094 0.056 0.000 1.080 78 V CA 3.192 65.535 62.300 0.072 0.000 1.083 78 V CB -1.253 30.604 31.823 0.057 0.000 0.665 78 V HN 0.406 8.668 8.190 0.120 0.000 0.461 79 A N -1.126 121.725 122.820 0.052 0.000 2.023 79 A HA -0.350 3.982 4.320 0.020 0.000 0.223 79 A C 1.134 178.736 177.584 0.029 0.000 1.180 79 A CA 2.488 54.541 52.037 0.028 0.000 0.659 79 A CB -0.230 18.775 19.000 0.009 0.000 0.817 79 A HN 0.262 8.425 8.150 0.063 0.025 0.466 80 D N -2.851 117.579 120.400 0.049 0.000 2.262 80 D HA 0.006 4.669 4.640 0.037 0.000 0.212 80 D C 0.686 177.017 176.300 0.051 0.000 0.964 80 D CA 0.739 54.770 54.000 0.051 0.000 0.875 80 D CB 1.528 42.370 40.800 0.071 0.000 0.996 80 D HN -0.167 8.098 8.370 0.067 0.145 0.497 81 L N 0.099 121.355 121.223 0.055 0.000 2.586 81 L HA -0.228 4.141 4.340 0.048 0.000 0.307 81 L C -1.332 175.551 176.870 0.021 0.000 1.274 81 L CA 0.004 54.868 54.840 0.040 0.000 0.857 81 L CB -0.690 41.390 42.059 0.035 0.000 1.099 81 L HN -0.769 7.420 8.230 0.065 0.080 0.525 82 P HA 0.177 4.599 4.420 0.002 0.000 0.272 82 P C -2.168 175.123 177.300 -0.015 0.000 1.230 82 P CA -1.643 61.448 63.100 -0.016 0.000 0.788 82 P CB -0.775 30.886 31.700 -0.066 0.000 0.949 83 P HA 0.070 4.488 4.420 -0.003 0.000 0.275 83 P C 0.193 177.485 177.300 -0.014 0.000 1.270 83 P CA -0.553 62.542 63.100 -0.008 0.000 0.791 83 P CB 0.450 32.148 31.700 -0.003 0.000 1.089 84 L N -5.590 115.628 121.223 -0.010 0.000 2.270 84 L HA -0.233 4.100 4.340 -0.012 0.000 0.217 84 L C -0.088 176.773 176.870 -0.015 0.000 1.107 84 L CA 2.027 56.861 54.840 -0.011 0.000 0.772 84 L CB -1.275 40.780 42.059 -0.006 0.000 0.902 84 L HN 0.004 8.231 8.230 -0.006 0.000 0.439 85 E N 0.000 120.191 120.200 -0.015 0.000 2.725 85 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 85 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 85 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 85 E HN 0.000 8.295 8.360 -0.012 0.058 0.440