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 2rpa_1_A DATA FIRST_RESID -5 DATA SEQUENCE SDHMTXMSLQ MIVENVKLAR EYALLGNYDS AMVYYQGVLD QMNKYLYSVK DATA SEQUENCE DTHLRQKWQQ VWQEINVEAK QVKDIMKT 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 -5 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 -5 S C 0.000 174.637 174.600 0.061 0.000 0.000 -5 S CA 0.000 58.217 58.200 0.028 0.000 0.000 -5 S CB 0.000 63.230 63.200 0.050 0.000 0.000 -4 D N 3.518 123.938 120.400 0.034 0.000 2.857 -4 D HA 0.222 4.951 4.640 0.148 0.000 0.227 -4 D C -1.043 175.271 176.300 0.022 0.000 1.192 -4 D CA -0.036 54.010 54.000 0.077 0.000 0.857 -4 D CB 1.225 42.047 40.800 0.037 0.000 1.645 -4 D HN -0.107 8.243 8.370 -0.033 0.000 0.482 -3 H N 0.931 120.004 119.070 0.005 0.000 2.459 -3 H HA 0.226 4.787 4.556 0.008 0.000 0.332 -3 H C -0.447 174.889 175.328 0.013 0.000 1.094 -3 H CA -0.120 55.933 56.048 0.009 0.000 1.224 -3 H CB 0.800 30.567 29.762 0.008 0.000 1.449 -3 H HN 0.090 8.536 8.280 0.277 0.000 0.484 -2 M N 3.032 122.681 119.600 0.082 0.000 2.872 -2 M HA 0.237 4.757 4.480 0.067 0.000 0.290 -2 M C 0.298 176.641 176.300 0.073 0.000 1.180 -2 M CA -0.930 54.407 55.300 0.063 0.000 0.839 -2 M CB 1.798 34.416 32.600 0.030 0.000 1.667 -2 M HN 0.335 8.642 8.290 0.028 0.000 0.512 2 S N 2.727 118.528 115.700 0.168 0.000 2.656 2 S HA 0.129 4.717 4.470 0.196 0.000 0.265 2 S C -1.196 173.380 174.600 -0.041 0.000 1.132 2 S CA -0.210 58.060 58.200 0.117 0.000 0.819 2 S CB 0.882 64.127 63.200 0.074 0.000 1.119 2 S HN -0.020 8.383 8.310 0.155 0.000 0.476 3 L N 3.639 124.685 121.223 -0.295 0.000 2.628 3 L HA 0.243 4.317 4.340 -0.443 0.000 0.229 3 L C 0.440 177.159 176.870 -0.252 0.000 1.137 3 L CA 0.535 55.067 54.840 -0.512 0.000 0.909 3 L CB 0.518 41.882 42.059 -1.160 0.000 1.137 3 L HN 0.424 8.525 8.230 -0.216 0.000 0.470 4 Q N 0.538 120.274 119.800 -0.107 0.000 2.030 4 Q HA -0.444 3.881 4.340 -0.026 0.000 0.204 4 Q C 1.321 177.283 176.000 -0.064 0.000 0.986 4 Q CA 3.542 59.317 55.803 -0.047 0.000 0.843 4 Q CB -0.606 28.128 28.738 -0.007 0.000 0.904 4 Q HN 0.259 8.404 8.270 -0.074 0.080 0.420 5 M N -2.922 116.633 119.600 -0.074 0.000 2.426 5 M HA -0.256 4.182 4.480 -0.070 0.000 0.261 5 M C 0.530 176.774 176.300 -0.093 0.000 1.068 5 M CA 2.800 58.048 55.300 -0.085 0.000 1.066 5 M CB -0.305 32.227 32.600 -0.114 0.000 1.399 5 M HN 0.145 8.395 8.290 -0.067 0.000 0.449 6 I N -3.497 117.007 120.570 -0.111 0.000 2.594 6 I HA -0.051 4.064 4.170 -0.091 0.000 0.237 6 I C 2.080 178.146 176.117 -0.085 0.000 1.071 6 I CA 0.528 61.763 61.300 -0.109 0.000 1.427 6 I CB -0.363 37.544 38.000 -0.155 0.000 1.218 6 I HN -0.479 7.454 8.210 -0.132 0.197 0.444 7 V N -2.083 117.775 119.914 -0.092 0.000 2.469 7 V HA -0.492 3.620 4.120 -0.013 0.000 0.251 7 V C 1.714 177.793 176.094 -0.025 0.000 1.064 7 V CA 4.032 66.313 62.300 -0.031 0.000 1.066 7 V CB -0.669 31.166 31.823 0.020 0.000 0.667 7 V HN 0.168 8.270 8.190 -0.147 0.000 0.461 8 E N -1.528 118.651 120.200 -0.035 0.000 2.118 8 E HA -0.414 3.924 4.350 -0.020 0.000 0.195 8 E C 2.481 179.052 176.600 -0.049 0.000 0.992 8 E CA 2.946 59.328 56.400 -0.032 0.000 0.804 8 E CB -0.790 28.892 29.700 -0.030 0.000 0.741 8 E HN 0.381 8.584 8.360 -0.046 0.130 0.458 9 N N -1.036 117.633 118.700 -0.053 0.000 2.149 9 N HA -0.240 4.493 4.740 -0.011 0.000 0.188 9 N C 2.150 177.576 175.510 -0.140 0.000 1.019 9 N CA 2.919 55.943 53.050 -0.044 0.000 0.857 9 N CB -0.376 38.096 38.487 -0.024 0.000 0.997 9 N HN -0.353 7.873 8.380 -0.054 0.122 0.426 10 V N -0.226 119.593 119.914 -0.159 0.000 2.287 10 V HA -0.486 3.291 4.120 -0.572 0.000 0.248 10 V C 1.467 177.425 176.094 -0.227 0.000 1.053 10 V CA 4.194 66.335 62.300 -0.265 0.000 1.027 10 V CB -0.911 30.884 31.823 -0.047 0.000 0.646 10 V HN -0.192 7.817 8.190 -0.094 0.124 0.447 11 K N -2.837 117.497 120.400 -0.110 0.000 2.160 11 K HA -0.327 3.968 4.320 -0.041 0.000 0.206 11 K C 2.416 178.944 176.600 -0.120 0.000 1.047 11 K CA 2.629 58.871 56.287 -0.074 0.000 0.930 11 K CB -1.161 31.317 32.500 -0.037 0.000 0.720 11 K HN -0.439 7.765 8.250 -0.077 0.000 0.450 12 L N -1.065 120.043 121.223 -0.190 0.000 2.044 12 L HA -0.167 4.076 4.340 -0.161 0.000 0.205 12 L C 1.681 178.246 176.870 -0.507 0.000 1.075 12 L CA 2.359 57.023 54.840 -0.293 0.000 0.747 12 L CB -1.118 40.739 42.059 -0.337 0.000 0.903 12 L HN -0.869 7.136 8.230 -0.175 0.120 0.435 13 A N -0.878 121.581 122.820 -0.600 0.000 1.933 13 A HA -0.383 3.412 4.320 -0.875 0.000 0.218 13 A C 1.786 179.211 177.584 -0.266 0.000 1.175 13 A CA 3.050 54.701 52.037 -0.644 0.000 0.628 13 A CB -0.572 17.931 19.000 -0.829 0.000 0.814 13 A HN 0.141 7.983 8.150 -0.514 0.000 0.444 14 R N -1.955 118.444 120.500 -0.168 0.000 2.120 14 R HA -0.347 4.090 4.340 0.162 0.000 0.234 14 R C 1.955 178.277 176.300 0.036 0.000 1.123 14 R CA 3.409 59.535 56.100 0.043 0.000 0.975 14 R CB -0.056 30.287 30.300 0.072 0.000 0.866 14 R HN 0.356 8.470 8.270 -0.261 0.000 0.446 15 E N -1.129 119.084 120.200 0.022 0.000 2.150 15 E HA -0.276 4.089 4.350 0.026 0.000 0.193 15 E C 2.416 179.076 176.600 0.100 0.000 0.985 15 E CA 2.999 59.437 56.400 0.064 0.000 0.814 15 E CB -0.225 29.526 29.700 0.084 0.000 0.752 15 E HN -0.627 7.597 8.360 -0.034 0.116 0.466 16 Y N -1.092 119.099 120.300 -0.181 0.000 2.220 16 Y HA -0.277 4.152 4.550 -0.201 0.000 0.291 16 Y C 1.977 177.718 175.900 -0.265 0.000 1.129 16 Y CA 1.653 59.624 58.100 -0.214 0.000 1.161 16 Y CB -0.663 37.651 38.460 -0.242 0.000 0.997 16 Y HN -0.668 7.651 8.280 0.257 0.115 0.522 17 A N -1.660 121.142 122.820 -0.030 0.000 1.978 17 A HA -0.344 3.735 4.320 -0.402 0.000 0.220 17 A C 1.607 179.027 177.584 -0.274 0.000 1.170 17 A CA 2.894 54.834 52.037 -0.161 0.000 0.636 17 A CB -0.661 18.417 19.000 0.131 0.000 0.810 17 A HN -0.373 7.813 8.150 0.060 0.000 0.448 18 L N -3.210 117.942 121.223 -0.118 0.000 2.023 18 L HA -0.327 3.995 4.340 -0.031 0.000 0.205 18 L C 2.354 179.135 176.870 -0.148 0.000 1.073 18 L CA 2.177 56.968 54.840 -0.083 0.000 0.745 18 L CB -0.240 41.800 42.059 -0.031 0.000 0.900 18 L HN -0.832 7.342 8.230 -0.057 0.022 0.435 19 L N -3.161 117.956 121.223 -0.177 0.000 2.081 19 L HA -0.314 3.945 4.340 -0.136 0.000 0.212 19 L C 1.343 178.078 176.870 -0.225 0.000 1.080 19 L CA 2.155 56.880 54.840 -0.190 0.000 0.754 19 L CB 0.086 42.001 42.059 -0.240 0.000 0.893 19 L HN -0.432 7.704 8.230 -0.157 0.000 0.433 20 G N -5.191 103.371 108.800 -0.396 0.000 2.935 20 G HA2 -0.236 3.395 3.960 -0.548 0.000 0.213 20 G HA3 -0.236 3.598 3.960 -0.210 0.000 0.213 20 G C -1.323 173.213 174.900 -0.607 0.000 0.984 20 G CA -0.391 44.432 45.100 -0.462 0.000 0.790 20 G HN -0.284 7.714 8.290 -0.468 0.012 0.538 21 N N 2.788 121.214 118.700 -0.456 0.000 2.719 21 N HA 0.185 4.869 4.740 -0.093 0.000 0.243 21 N C 0.080 175.486 175.510 -0.174 0.000 1.104 21 N CA -1.850 51.071 53.050 -0.215 0.000 0.981 21 N CB -0.116 38.302 38.487 -0.115 0.000 1.290 21 N HN -0.372 7.764 8.380 -0.406 0.000 0.513 22 Y N 1.881 122.226 120.300 0.076 0.000 2.314 22 Y HA -0.223 4.392 4.550 0.108 0.000 0.294 22 Y C 1.467 177.426 175.900 0.099 0.000 1.119 22 Y CA 2.624 60.777 58.100 0.088 0.000 1.179 22 Y CB -0.163 38.334 38.460 0.061 0.000 1.025 22 Y HN -0.735 7.620 8.280 0.125 0.000 0.541 23 D N -0.760 119.797 120.400 0.261 0.000 2.158 23 D HA -0.324 4.418 4.640 0.170 0.000 0.197 23 D C 2.063 178.463 176.300 0.167 0.000 0.995 23 D CA 3.341 57.450 54.000 0.181 0.000 0.846 23 D CB -0.753 40.133 40.800 0.144 0.000 0.941 23 D HN 0.312 8.857 8.370 0.292 0.000 0.456 24 S N -2.317 113.483 115.700 0.166 0.000 2.428 24 S HA -0.173 4.408 4.470 0.186 0.000 0.230 24 S C 1.647 176.290 174.600 0.071 0.000 1.014 24 S CA 2.777 61.070 58.200 0.154 0.000 0.957 24 S CB -0.535 62.808 63.200 0.239 0.000 0.784 24 S HN 0.134 8.528 8.310 0.165 0.016 0.499 25 A N 2.388 125.258 122.820 0.083 0.000 1.968 25 A HA -0.251 3.963 4.320 -0.176 0.000 0.217 25 A C 1.522 179.268 177.584 0.269 0.000 1.169 25 A CA 2.818 54.900 52.037 0.075 0.000 0.638 25 A CB -0.638 18.482 19.000 0.199 0.000 0.812 25 A HN -0.163 7.919 8.150 0.141 0.153 0.446 26 M N -1.371 118.383 119.600 0.257 0.000 2.059 26 M HA -0.299 4.350 4.480 0.281 0.000 0.259 26 M C 2.272 178.691 176.300 0.198 0.000 1.072 26 M CA 1.577 57.017 55.300 0.232 0.000 1.117 26 M CB -1.465 31.227 32.600 0.153 0.000 1.320 26 M HN -0.342 7.991 8.290 0.220 0.089 0.408 27 V N -1.715 118.299 119.914 0.167 0.000 2.380 27 V HA -0.482 3.684 4.120 0.075 0.000 0.251 27 V C 2.125 178.264 176.094 0.074 0.000 1.063 27 V CA 4.132 66.499 62.300 0.111 0.000 1.055 27 V CB -1.401 30.484 31.823 0.103 0.000 0.657 27 V HN -0.600 7.693 8.190 0.172 0.000 0.455 28 Y N -0.047 120.217 120.300 -0.060 0.000 2.153 28 Y HA -0.393 4.081 4.550 -0.126 0.000 0.289 28 Y C 2.180 178.010 175.900 -0.116 0.000 1.127 28 Y CA 4.659 62.670 58.100 -0.148 0.000 1.131 28 Y CB -0.426 37.852 38.460 -0.302 0.000 0.995 28 Y HN -0.908 7.567 8.280 0.347 0.013 0.505 29 Y N -1.347 119.013 120.300 0.100 0.000 2.081 29 Y HA -0.578 3.979 4.550 0.011 0.000 0.280 29 Y C 2.176 178.073 175.900 -0.005 0.000 1.163 29 Y CA 4.476 62.588 58.100 0.020 0.000 1.135 29 Y CB -0.592 37.867 38.460 -0.002 0.000 0.970 29 Y HN 0.533 8.813 8.280 0.188 0.112 0.498 30 Q N -1.540 118.365 119.800 0.176 0.000 2.197 30 Q HA -0.390 4.007 4.340 0.095 0.000 0.207 30 Q C 2.801 178.841 176.000 0.067 0.000 0.984 30 Q CA 3.235 59.097 55.803 0.098 0.000 0.869 30 Q CB -0.585 28.197 28.738 0.074 0.000 0.906 30 Q HN 0.320 8.712 8.270 0.203 0.000 0.426 31 G N -1.613 107.200 108.800 0.022 0.000 2.394 31 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.214 31 G HA3 -0.222 3.683 3.960 -0.092 0.000 0.214 31 G C 1.160 176.060 174.900 0.001 0.000 1.176 31 G CA 1.634 46.719 45.100 -0.024 0.000 0.786 31 G HN -0.809 7.364 8.290 0.019 0.128 0.533 32 V N 3.671 123.588 119.914 0.004 0.000 2.255 32 V HA -0.472 3.639 4.120 -0.015 0.000 0.247 32 V C 2.037 178.187 176.094 0.092 0.000 1.051 32 V CA 3.273 65.584 62.300 0.018 0.000 1.018 32 V CB -0.733 31.094 31.823 0.008 0.000 0.641 32 V HN -0.024 8.164 8.190 -0.003 0.000 0.445 33 L N -1.603 119.701 121.223 0.135 0.000 2.042 33 L HA -0.440 4.120 4.340 0.368 0.000 0.210 33 L C 2.233 179.337 176.870 0.391 0.000 1.076 33 L CA 3.581 58.600 54.840 0.298 0.000 0.749 33 L CB -0.869 41.279 42.059 0.149 0.000 0.893 33 L HN -0.090 8.204 8.230 0.107 0.000 0.432 34 D N -1.145 119.379 120.400 0.208 0.000 2.097 34 D HA -0.265 4.475 4.640 0.168 0.000 0.197 34 D C 2.670 179.026 176.300 0.094 0.000 0.984 34 D CA 3.984 58.069 54.000 0.141 0.000 0.826 34 D CB -0.178 40.668 40.800 0.076 0.000 0.973 34 D HN -0.655 7.717 8.370 0.151 0.089 0.460 35 Q N -1.317 118.523 119.800 0.066 0.000 2.167 35 Q HA -0.211 4.144 4.340 0.025 0.000 0.202 35 Q C 2.647 178.674 176.000 0.045 0.000 0.970 35 Q CA 2.041 57.864 55.803 0.033 0.000 0.855 35 Q CB -0.205 28.530 28.738 -0.005 0.000 0.911 35 Q HN 0.056 8.363 8.270 0.062 0.000 0.438 36 M N 0.699 120.345 119.600 0.076 0.000 2.086 36 M HA -0.461 3.966 4.480 -0.089 0.000 0.261 36 M C 1.865 178.189 176.300 0.041 0.000 1.067 36 M CA 4.333 59.659 55.300 0.042 0.000 1.116 36 M CB -0.229 32.496 32.600 0.209 0.000 1.348 36 M HN 0.542 8.697 8.290 0.122 0.208 0.407 37 N N -0.320 118.407 118.700 0.044 0.000 2.061 37 N HA -0.360 4.280 4.740 -0.167 0.000 0.193 37 N C 2.139 177.674 175.510 0.040 0.000 1.030 37 N CA 3.590 56.607 53.050 -0.056 0.000 0.856 37 N CB -0.258 38.178 38.487 -0.086 0.000 1.023 37 N HN -0.346 8.119 8.380 0.141 0.000 0.424 38 K N -1.221 119.205 120.400 0.042 0.000 2.113 38 K HA -0.375 3.950 4.320 0.008 0.000 0.208 38 K C 2.321 178.969 176.600 0.079 0.000 1.047 38 K CA 3.159 59.468 56.287 0.038 0.000 0.928 38 K CB -0.256 32.251 32.500 0.011 0.000 0.716 38 K HN -0.659 7.613 8.250 0.037 0.000 0.446 39 Y N 0.060 120.332 120.300 -0.047 0.000 2.153 39 Y HA -0.328 4.196 4.550 -0.043 0.000 0.289 39 Y C 2.376 178.253 175.900 -0.039 0.000 1.127 39 Y CA 3.032 61.087 58.100 -0.075 0.000 1.131 39 Y CB 0.154 38.498 38.460 -0.193 0.000 0.995 39 Y HN -0.705 7.543 8.280 0.157 0.126 0.505 40 L N -1.897 119.480 121.223 0.255 0.000 2.129 40 L HA -0.517 4.011 4.340 0.314 0.000 0.212 40 L C 2.618 179.541 176.870 0.088 0.000 1.087 40 L CA 3.003 57.960 54.840 0.195 0.000 0.757 40 L CB -0.980 41.144 42.059 0.108 0.000 0.896 40 L HN -0.257 8.088 8.230 0.192 0.000 0.434 41 Y N -2.966 117.320 120.300 -0.023 0.000 2.314 41 Y HA -0.259 4.268 4.550 -0.039 0.000 0.293 41 Y C 0.822 176.683 175.900 -0.065 0.000 1.129 41 Y CA 2.460 60.532 58.100 -0.046 0.000 1.201 41 Y CB 0.419 38.846 38.460 -0.055 0.000 0.999 41 Y HN -0.091 8.289 8.280 0.203 0.022 0.541 42 S N -2.762 112.981 115.700 0.070 0.000 2.701 42 S HA -0.057 4.432 4.470 0.031 0.000 0.220 42 S C -0.123 174.404 174.600 -0.121 0.000 0.954 42 S CA 0.273 58.447 58.200 -0.043 0.000 0.936 42 S CB 0.079 63.195 63.200 -0.140 0.000 0.777 42 S HN -0.417 7.786 8.310 0.049 0.137 0.518 43 V N 2.519 122.384 119.914 -0.082 0.000 2.743 43 V HA -0.010 4.061 4.120 -0.082 0.000 0.301 43 V C -0.368 175.706 176.094 -0.033 0.000 1.057 43 V CA -0.616 61.656 62.300 -0.047 0.000 1.006 43 V CB 1.100 32.959 31.823 0.059 0.000 1.024 43 V HN -0.712 7.242 8.190 -0.045 0.208 0.473 44 K N 1.415 121.809 120.400 -0.010 0.000 2.391 44 K HA 0.164 4.466 4.320 -0.029 0.000 0.197 44 K C -1.035 175.568 176.600 0.005 0.000 1.087 44 K CA -0.453 55.828 56.287 -0.011 0.000 1.012 44 K CB 0.997 33.493 32.500 -0.006 0.000 0.925 44 K HN 0.105 8.360 8.250 0.007 0.000 0.547 45 D N 1.784 122.204 120.400 0.035 0.000 2.280 45 D HA 0.194 4.859 4.640 0.042 0.000 0.236 45 D C 0.719 177.046 176.300 0.044 0.000 1.082 45 D CA -0.584 53.449 54.000 0.055 0.000 0.834 45 D CB 1.054 41.909 40.800 0.093 0.000 1.100 45 D HN -0.380 8.019 8.370 0.049 0.000 0.486 46 T N 3.435 117.984 114.554 -0.008 0.000 2.788 46 T HA -0.379 3.938 4.350 -0.054 0.000 0.268 46 T C 1.290 175.948 174.700 -0.071 0.000 1.044 46 T CA 3.999 66.055 62.100 -0.074 0.000 1.139 46 T CB -0.255 68.517 68.868 -0.159 0.000 0.867 46 T HN 0.501 8.734 8.240 -0.011 0.000 0.454 47 H N 2.073 121.147 119.070 0.008 0.000 2.423 47 H HA -0.144 4.406 4.556 -0.010 0.000 0.297 47 H C 2.206 177.533 175.328 -0.002 0.000 1.075 47 H CA 3.281 59.327 56.048 -0.003 0.000 1.342 47 H CB -0.074 29.683 29.762 -0.008 0.000 1.395 47 H HN 0.072 8.369 8.280 0.047 0.011 0.530 48 L N -1.394 119.920 121.223 0.152 0.000 2.023 48 L HA -0.203 4.187 4.340 0.082 0.000 0.205 48 L C 1.400 178.388 176.870 0.197 0.000 1.073 48 L CA 2.731 57.660 54.840 0.149 0.000 0.745 48 L CB -0.563 41.622 42.059 0.209 0.000 0.900 48 L HN -0.795 7.395 8.230 0.152 0.132 0.435 49 R N -2.901 117.733 120.500 0.223 0.000 2.115 49 R HA -0.319 4.339 4.340 0.529 0.000 0.226 49 R C 1.932 178.330 176.300 0.164 0.000 1.100 49 R CA 2.828 59.094 56.100 0.276 0.000 0.980 49 R CB -0.774 29.617 30.300 0.151 0.000 0.875 49 R HN -0.246 8.120 8.270 0.160 0.000 0.445 50 Q N 0.496 120.336 119.800 0.065 0.000 2.152 50 Q HA -0.353 3.998 4.340 0.018 0.000 0.206 50 Q C 1.891 177.907 176.000 0.027 0.000 0.985 50 Q CA 3.395 59.212 55.803 0.022 0.000 0.863 50 Q CB -0.377 28.345 28.738 -0.027 0.000 0.904 50 Q HN 0.511 8.685 8.270 0.053 0.128 0.422 51 K N -0.334 120.049 120.400 -0.028 0.000 2.025 51 K HA -0.288 3.987 4.320 -0.075 0.000 0.207 51 K C 2.038 178.588 176.600 -0.083 0.000 1.049 51 K CA 2.939 59.146 56.287 -0.132 0.000 0.933 51 K CB -0.260 32.045 32.500 -0.325 0.000 0.714 51 K HN -0.853 7.369 8.250 -0.027 0.012 0.438 52 W N -2.237 119.106 121.300 0.072 0.000 2.350 52 W HA -0.379 4.339 4.660 0.096 0.000 0.289 52 W C 2.235 178.839 176.519 0.141 0.000 1.215 52 W CA 2.693 60.095 57.345 0.095 0.000 1.236 52 W CB -0.109 29.396 29.460 0.076 0.000 1.130 52 W HN -0.634 7.513 8.180 -0.055 0.000 0.541 53 Q N -1.672 118.303 119.800 0.291 0.000 2.135 53 Q HA -0.447 3.989 4.340 0.161 0.000 0.204 53 Q C 2.319 178.473 176.000 0.256 0.000 0.981 53 Q CA 3.381 59.303 55.803 0.199 0.000 0.856 53 Q CB -0.464 28.325 28.738 0.084 0.000 0.902 53 Q HN 0.171 8.566 8.270 0.240 0.019 0.425 54 Q N -1.780 118.132 119.800 0.187 0.000 1.994 54 Q HA -0.232 4.199 4.340 0.152 0.000 0.198 54 Q C 2.508 178.621 176.000 0.188 0.000 0.976 54 Q CA 2.565 58.460 55.803 0.153 0.000 0.828 54 Q CB 0.166 28.949 28.738 0.075 0.000 0.894 54 Q HN -0.564 7.681 8.270 0.144 0.111 0.432 55 V N -2.458 117.568 119.914 0.186 0.000 2.392 55 V HA -0.211 4.254 4.120 0.120 -0.273 0.249 55 V C 1.906 178.153 176.094 0.254 0.000 1.059 55 V CA 2.059 64.473 62.300 0.190 0.000 1.051 55 V CB -1.128 30.813 31.823 0.197 0.000 0.658 55 V HN -0.548 7.732 8.190 0.151 0.000 0.455 56 W N 0.514 121.916 121.300 0.170 0.000 2.325 56 W HA -0.348 4.400 4.660 0.147 0.000 0.299 56 W C 1.445 178.019 176.519 0.091 0.000 1.215 56 W CA 4.448 61.877 57.345 0.141 0.000 1.244 56 W CB -0.224 29.322 29.460 0.145 0.000 1.140 56 W HN 0.477 8.853 8.180 0.529 0.121 0.523 57 Q N -3.305 116.670 119.800 0.291 0.000 2.084 57 Q HA -0.495 3.839 4.340 -0.009 0.000 0.202 57 Q C 2.360 178.303 176.000 -0.096 0.000 0.978 57 Q CA 3.626 59.482 55.803 0.088 0.000 0.844 57 Q CB -0.333 28.521 28.738 0.192 0.000 0.898 57 Q HN -0.360 8.046 8.270 0.421 0.117 0.426 58 E N 0.028 120.211 120.200 -0.029 0.000 2.058 58 E HA -0.336 3.984 4.350 -0.050 0.000 0.194 58 E C 2.478 179.003 176.600 -0.125 0.000 0.997 58 E CA 2.897 59.266 56.400 -0.052 0.000 0.801 58 E CB -0.435 29.266 29.700 0.001 0.000 0.746 58 E HN -0.693 7.609 8.360 0.046 0.085 0.450 59 I N -1.405 119.072 120.570 -0.155 0.000 2.286 59 I HA -0.548 3.738 4.170 -0.096 -0.174 0.248 59 I C 1.802 177.706 176.117 -0.355 0.000 1.115 59 I CA 4.013 65.201 61.300 -0.187 0.000 1.392 59 I CB -0.356 37.562 38.000 -0.137 0.000 1.065 59 I HN -0.486 7.653 8.210 -0.118 0.000 0.418 60 N N -0.629 117.767 118.700 -0.508 0.000 2.244 60 N HA -0.241 4.209 4.740 -0.484 0.000 0.183 60 N C 2.231 177.545 175.510 -0.326 0.000 1.016 60 N CA 3.148 55.890 53.050 -0.513 0.000 0.866 60 N CB -0.046 38.006 38.487 -0.725 0.000 0.980 60 N HN -0.535 7.398 8.380 -0.583 0.097 0.430 61 V N 0.647 120.409 119.914 -0.253 0.000 2.255 61 V HA -0.474 3.556 4.120 -0.151 0.000 0.243 61 V C 1.391 177.365 176.094 -0.201 0.000 1.038 61 V CA 4.589 66.784 62.300 -0.175 0.000 1.008 61 V CB -0.164 31.592 31.823 -0.112 0.000 0.645 61 V HN -0.200 7.716 8.190 -0.251 0.123 0.449 62 E N -0.389 119.677 120.200 -0.224 0.000 2.097 62 E HA -0.414 3.843 4.350 -0.156 0.000 0.196 62 E C 2.122 178.480 176.600 -0.403 0.000 1.000 62 E CA 3.306 59.562 56.400 -0.241 0.000 0.804 62 E CB -0.773 28.813 29.700 -0.190 0.000 0.740 62 E HN -0.003 8.234 8.360 -0.204 0.000 0.454 63 A N -1.365 121.058 122.820 -0.661 0.000 1.978 63 A HA -0.317 3.273 4.320 -1.218 0.000 0.220 63 A C 1.754 179.132 177.584 -0.343 0.000 1.170 63 A CA 2.975 54.520 52.037 -0.821 0.000 0.636 63 A CB -0.693 17.832 19.000 -0.792 0.000 0.810 63 A HN -0.237 7.541 8.150 -0.605 0.010 0.448 64 K N -2.279 117.975 120.400 -0.244 0.000 2.076 64 K HA -0.236 4.016 4.320 -0.112 0.000 0.204 64 K C 2.876 179.413 176.600 -0.105 0.000 1.051 64 K CA 2.334 58.538 56.287 -0.138 0.000 0.949 64 K CB -0.258 32.175 32.500 -0.113 0.000 0.726 64 K HN -0.378 7.565 8.250 -0.270 0.145 0.443 65 Q N -0.225 119.508 119.800 -0.111 0.000 2.112 65 Q HA -0.302 4.001 4.340 -0.063 0.000 0.206 65 Q C 2.323 178.291 176.000 -0.053 0.000 0.987 65 Q CA 2.821 58.580 55.803 -0.073 0.000 0.858 65 Q CB -0.285 28.414 28.738 -0.064 0.000 0.905 65 Q HN -0.437 7.749 8.270 -0.141 0.000 0.420 66 V N -0.575 119.313 119.914 -0.044 0.000 2.380 66 V HA -0.543 3.628 4.120 0.084 0.000 0.251 66 V C 1.586 177.674 176.094 -0.010 0.000 1.063 66 V CA 4.058 66.381 62.300 0.039 0.000 1.055 66 V CB -0.569 31.320 31.823 0.110 0.000 0.657 66 V HN -0.248 7.879 8.190 -0.094 0.006 0.455 67 K N -1.328 119.051 120.400 -0.036 0.000 2.147 67 K HA -0.328 3.970 4.320 -0.038 0.000 0.205 67 K C 1.041 177.584 176.600 -0.096 0.000 1.049 67 K CA 3.153 59.409 56.287 -0.052 0.000 0.936 67 K CB -0.334 32.144 32.500 -0.037 0.000 0.722 67 K HN -0.441 7.651 8.250 -0.047 0.130 0.446 68 D N -1.537 118.809 120.400 -0.089 0.000 2.085 68 D HA -0.152 4.437 4.640 -0.085 0.000 0.199 68 D C 2.640 178.859 176.300 -0.136 0.000 0.981 68 D CA 2.785 56.730 54.000 -0.092 0.000 0.834 68 D CB 0.433 41.194 40.800 -0.065 0.000 0.992 68 D HN -0.502 7.686 8.370 -0.073 0.138 0.457 69 I N -1.954 118.534 120.570 -0.137 0.000 2.194 69 I HA -0.423 3.676 4.170 -0.117 0.000 0.246 69 I C 1.285 177.154 176.117 -0.413 0.000 1.093 69 I CA 3.372 64.568 61.300 -0.172 0.000 1.355 69 I CB -0.048 37.915 38.000 -0.063 0.000 1.046 69 I HN -0.377 7.776 8.210 -0.095 0.000 0.413 70 M N -4.613 114.575 119.600 -0.687 0.000 2.460 70 M HA -0.141 3.167 4.480 -1.954 0.000 0.263 70 M C -0.454 175.560 176.300 -0.477 0.000 1.071 70 M CA 1.385 55.995 55.300 -1.151 0.000 1.096 70 M CB 0.319 32.322 32.600 -0.995 0.000 1.408 70 M HN -0.372 7.628 8.290 -0.468 0.009 0.463 71 K N 0.978 121.210 120.400 -0.280 0.000 2.248 71 K HA 0.053 4.293 4.320 -0.133 0.000 0.281 71 K C -0.883 175.645 176.600 -0.119 0.000 1.054 71 K CA -0.705 55.490 56.287 -0.153 0.000 0.903 71 K CB 0.382 32.820 32.500 -0.104 0.000 1.077 71 K HN -0.176 7.706 8.250 -0.270 0.206 0.474 72 T N 0.000 114.502 114.554 -0.086 0.000 3.816 72 T HA 0.000 4.315 4.350 -0.059 0.000 0.228 72 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 72 T CB 0.000 68.841 68.868 -0.044 0.000 0.612 72 T HN 0.000 8.193 8.240 -0.079 0.000 0.658