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 2jv8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTHHTEVFEG GTIDIEDDTS LTINGKEISY VHDAVKNKWS SRYLPYTQYD DATA SEQUENCE SLLDLARAII RDTVEFSGVK EGS 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 4.564 4.480 0.140 0.000 0.000 1 M C 0.000 176.418 176.300 0.196 0.000 0.000 1 M CA 0.000 55.394 55.300 0.156 0.000 0.000 1 M CB 0.000 32.643 32.600 0.071 0.000 0.000 2 T N -2.951 111.665 114.554 0.104 0.000 6.157 2 T HA -0.277 4.107 4.350 0.057 0.000 0.281 2 T C -2.293 172.499 174.700 0.154 0.000 2.039 2 T CA 1.417 63.575 62.100 0.096 0.000 3.312 2 T CB -0.666 68.252 68.868 0.083 0.000 1.589 2 T HN 0.186 8.460 8.240 0.056 0.000 1.129 3 H N -3.921 115.178 119.070 0.048 0.000 2.717 3 H HA 0.780 5.518 4.556 0.066 -0.143 0.366 3 H C -1.399 173.993 175.328 0.106 0.000 1.132 3 H CA -2.543 53.541 56.048 0.061 0.000 1.180 3 H CB 2.632 32.414 29.762 0.034 0.000 1.678 3 H HN -0.710 7.560 8.280 0.093 0.066 0.537 4 H N 3.579 122.615 119.070 -0.057 0.000 2.551 4 H HA 0.331 4.759 4.556 -0.213 0.000 0.321 4 H C -1.152 174.162 175.328 -0.024 0.000 1.028 4 H CA -1.849 54.136 56.048 -0.106 0.000 1.215 4 H CB 1.260 30.992 29.762 -0.051 0.000 1.414 4 H HN 0.264 8.666 8.280 0.202 0.000 0.480 5 T N 8.459 122.759 114.554 -0.423 0.000 2.867 5 T HA 0.583 5.004 4.350 -0.208 -0.196 0.282 5 T C -1.007 173.369 174.700 -0.540 0.000 1.000 5 T CA -0.709 61.197 62.100 -0.323 0.000 1.042 5 T CB 1.401 70.213 68.868 -0.092 0.000 0.973 5 T HN 0.297 8.321 8.240 -0.361 0.000 0.465 6 E N 5.965 125.965 120.200 -0.333 0.000 2.354 6 E HA 0.208 4.457 4.350 -0.168 0.000 0.283 6 E C -2.138 174.433 176.600 -0.049 0.000 0.938 6 E CA -0.469 55.807 56.400 -0.207 0.000 0.777 6 E CB 3.867 33.444 29.700 -0.206 0.000 1.222 6 E HN 0.234 8.465 8.360 -0.215 0.000 0.423 7 V N 5.314 125.236 119.914 0.013 0.000 2.334 7 V HA 0.429 4.766 4.120 0.052 -0.186 0.281 7 V C -1.233 174.934 176.094 0.122 0.000 1.016 7 V CA -0.652 61.679 62.300 0.051 0.000 0.832 7 V CB 1.000 32.834 31.823 0.018 0.000 0.999 7 V HN 0.436 8.633 8.190 0.011 0.000 0.439 8 F N 9.140 129.076 119.950 -0.023 0.000 2.347 8 F HA 0.207 4.728 4.527 -0.010 0.000 0.366 8 F C -0.710 175.089 175.800 -0.002 0.000 1.107 8 F CA -1.367 56.625 58.000 -0.014 0.000 1.058 8 F CB 1.315 40.301 39.000 -0.024 0.000 1.236 8 F HN 1.098 9.422 8.300 0.215 0.104 0.456 9 E N 5.697 125.717 120.200 -0.301 0.000 2.660 9 E HA -0.432 3.788 4.350 -0.217 0.000 0.260 9 E C -0.257 176.307 176.600 -0.059 0.000 1.122 9 E CA 0.794 57.056 56.400 -0.229 0.000 0.755 9 E CB -2.365 27.136 29.700 -0.331 0.000 1.345 9 E HN 1.103 9.256 8.360 -0.345 0.000 0.421 10 G N -7.068 101.725 108.800 -0.011 0.000 2.231 10 G HA2 -0.258 3.708 3.960 0.010 0.000 0.206 10 G HA3 -0.258 3.713 3.960 0.018 0.000 0.206 10 G C -0.951 173.985 174.900 0.059 0.000 0.996 10 G CA -0.363 44.749 45.100 0.021 0.000 0.645 10 G HN -0.057 8.181 8.290 -0.013 0.044 0.498 11 G N 1.566 110.425 108.800 0.100 0.000 2.343 11 G HA2 0.264 4.292 3.960 0.114 0.000 0.319 11 G HA3 0.264 4.317 3.960 0.155 0.000 0.319 11 G C -1.934 173.017 174.900 0.085 0.000 1.126 11 G CA -0.726 44.446 45.100 0.120 0.000 0.889 11 G HN -0.009 8.161 8.290 0.112 0.188 0.457 12 T N 8.076 122.662 114.554 0.054 0.000 2.771 12 T HA 0.528 5.080 4.350 0.015 -0.193 0.291 12 T C -0.346 174.345 174.700 -0.015 0.000 0.954 12 T CA 0.583 62.694 62.100 0.018 0.000 1.045 12 T CB 0.849 69.726 68.868 0.014 0.000 0.917 12 T HN 0.318 8.599 8.240 0.067 0.000 0.484 13 I N 7.976 128.520 120.570 -0.044 0.000 2.315 13 I HA 0.149 4.394 4.170 -0.087 -0.127 0.291 13 I C -1.968 174.112 176.117 -0.061 0.000 1.006 13 I CA -0.338 60.918 61.300 -0.072 0.000 1.265 13 I CB 0.874 38.827 38.000 -0.080 0.000 1.387 13 I HN 1.170 9.236 8.210 -0.045 0.118 0.475 14 D N 8.202 128.580 120.400 -0.035 0.000 2.392 14 D HA 0.394 5.046 4.640 0.019 0.000 0.228 14 D C -1.145 175.172 176.300 0.029 0.000 1.074 14 D CA -0.244 53.758 54.000 0.004 0.000 0.838 14 D CB 1.495 42.296 40.800 0.002 0.000 1.067 14 D HN 0.897 9.118 8.370 -0.053 0.117 0.511 15 I N 4.966 125.582 120.570 0.077 0.000 2.355 15 I HA 0.759 5.221 4.170 0.081 -0.243 0.288 15 I C -1.320 174.877 176.117 0.134 0.000 0.999 15 I CA -1.280 60.084 61.300 0.107 0.000 1.163 15 I CB 2.329 40.417 38.000 0.146 0.000 1.316 15 I HN 0.091 8.352 8.210 0.085 0.000 0.454 16 E N 7.913 128.173 120.200 0.100 0.000 2.212 16 E HA 0.389 4.823 4.350 0.140 0.000 0.268 16 E C -0.613 176.035 176.600 0.080 0.000 0.902 16 E CA -2.043 54.413 56.400 0.094 0.000 0.779 16 E CB 3.654 33.382 29.700 0.047 0.000 1.172 16 E HN 0.157 8.565 8.360 0.081 0.000 0.409 17 D N 6.057 126.506 120.400 0.082 0.000 2.870 17 D HA -0.307 4.369 4.640 0.060 0.000 0.228 17 D C -0.445 175.889 176.300 0.056 0.000 1.147 17 D CA 1.467 55.503 54.000 0.060 0.000 0.757 17 D CB -0.346 40.480 40.800 0.043 0.000 1.091 17 D HN 0.866 9.299 8.370 0.104 0.000 0.429 18 D N -4.562 115.878 120.400 0.067 0.000 3.059 18 D HA -0.362 4.310 4.640 0.053 0.000 0.220 18 D C -0.660 175.671 176.300 0.052 0.000 1.169 18 D CA 1.848 55.879 54.000 0.051 0.000 0.902 18 D CB -0.351 40.468 40.800 0.031 0.000 1.116 18 D HN 0.054 8.454 8.370 0.087 0.022 0.417 19 T N -1.268 113.326 114.554 0.068 0.000 2.598 19 T HA 0.206 4.608 4.350 0.088 0.000 0.289 19 T C -1.721 173.041 174.700 0.104 0.000 1.056 19 T CA -0.708 61.443 62.100 0.085 0.000 1.088 19 T CB 2.651 71.562 68.868 0.072 0.000 1.519 19 T HN -0.205 7.881 8.240 0.072 0.197 0.488 20 S N 1.270 117.048 115.700 0.130 0.000 3.393 20 S HA -0.313 4.208 4.470 0.084 0.000 0.655 20 S C -2.031 172.610 174.600 0.069 0.000 0.634 20 S CA 1.007 59.260 58.200 0.088 0.000 1.428 20 S CB -0.007 63.224 63.200 0.050 0.000 0.998 20 S HN 0.391 8.797 8.310 0.161 0.000 0.915 21 L N 6.970 128.201 121.223 0.014 0.000 2.260 21 L HA 0.355 4.698 4.340 0.005 0.000 0.289 21 L C -0.891 175.889 176.870 -0.149 0.000 1.057 21 L CA -1.000 53.797 54.840 -0.073 0.000 0.811 21 L CB 0.944 42.881 42.059 -0.203 0.000 1.184 21 L HN 0.004 8.222 8.230 -0.020 0.000 0.429 22 T N 6.855 121.345 114.554 -0.106 0.000 2.912 22 T HA 0.733 5.181 4.350 -0.142 -0.183 0.299 22 T C -1.219 173.405 174.700 -0.126 0.000 1.052 22 T CA -1.332 60.703 62.100 -0.108 0.000 0.996 22 T CB 2.886 71.727 68.868 -0.045 0.000 1.070 22 T HN 0.454 8.653 8.240 -0.067 0.000 0.465 23 I N 3.746 124.226 120.570 -0.149 0.000 2.439 23 I HA 0.510 4.814 4.170 -0.108 -0.199 0.285 23 I C -0.158 175.991 176.117 0.053 0.000 1.021 23 I CA -1.027 60.190 61.300 -0.138 0.000 1.091 23 I CB 2.711 40.440 38.000 -0.450 0.000 1.242 23 I HN 0.804 8.829 8.210 -0.139 0.101 0.439 24 N N 8.973 127.710 118.700 0.060 0.000 2.800 24 N HA -0.423 4.354 4.740 0.061 0.000 0.250 24 N C 0.017 175.565 175.510 0.063 0.000 1.078 24 N CA 1.413 54.516 53.050 0.089 0.000 0.804 24 N CB -0.462 38.124 38.487 0.166 0.000 1.135 24 N HN 1.249 9.600 8.380 0.019 0.040 0.565 25 G N -3.756 105.067 108.800 0.039 0.000 2.213 25 G HA2 -0.503 3.464 3.960 0.012 0.000 0.236 25 G HA3 -0.503 3.473 3.960 0.027 0.000 0.236 25 G C -1.124 173.798 174.900 0.036 0.000 0.991 25 G CA -0.064 45.052 45.100 0.027 0.000 0.629 25 G HN -0.151 8.262 8.290 0.022 -0.110 0.517 26 K N 2.369 122.811 120.400 0.070 0.000 2.297 26 K HA 0.028 4.395 4.320 0.078 0.000 0.286 26 K C -0.390 176.221 176.600 0.018 0.000 1.053 26 K CA -0.575 55.767 56.287 0.091 0.000 0.940 26 K CB 0.525 33.156 32.500 0.218 0.000 1.019 26 K HN -0.239 7.875 8.250 0.097 0.195 0.475 27 E N 5.685 125.903 120.200 0.029 0.000 2.351 27 E HA -0.121 4.303 4.350 -0.060 -0.111 0.266 27 E C -0.629 175.936 176.600 -0.059 0.000 1.031 27 E CA 0.902 57.293 56.400 -0.015 0.000 0.911 27 E CB 0.486 30.203 29.700 0.028 0.000 0.986 27 E HN 0.518 8.917 8.360 0.065 0.000 0.446 28 I N 7.365 127.801 120.570 -0.223 0.000 2.307 28 I HA 0.142 4.087 4.170 -0.376 0.000 0.287 28 I C -1.087 174.825 176.117 -0.343 0.000 1.054 28 I CA -2.588 58.504 61.300 -0.348 0.000 1.218 28 I CB -1.203 36.491 38.000 -0.509 0.000 1.398 28 I HN 0.714 8.679 8.210 -0.233 0.105 0.475 29 S N 9.025 124.724 115.700 -0.002 0.000 2.405 29 S HA 0.076 4.372 4.470 -0.291 0.000 0.291 29 S C -0.888 173.706 174.600 -0.010 0.000 1.137 29 S CA -1.033 57.117 58.200 -0.084 0.000 1.061 29 S CB -0.319 62.922 63.200 0.070 0.000 1.001 29 S HN 0.325 8.879 8.310 0.407 0.000 0.507 30 Y N 2.995 123.374 120.300 0.132 0.000 2.336 30 Y HA 0.097 4.715 4.550 0.115 0.000 0.331 30 Y C -0.238 175.786 175.900 0.206 0.000 1.211 30 Y CA -2.151 56.041 58.100 0.152 0.000 1.346 30 Y CB 0.120 38.692 38.460 0.187 0.000 1.271 30 Y HN -0.303 7.474 8.280 -0.838 0.000 0.538 31 V N 2.407 122.574 119.914 0.421 0.000 2.443 31 V HA 0.230 4.553 4.120 0.337 0.000 0.293 31 V C -1.110 175.227 176.094 0.406 0.000 1.021 31 V CA -1.300 61.226 62.300 0.377 0.000 0.848 31 V CB 1.648 33.689 31.823 0.363 0.000 0.998 31 V HN -0.221 8.184 8.190 0.358 0.000 0.424 32 H N 7.025 126.183 119.070 0.147 0.000 2.505 32 H HA 0.087 4.712 4.556 0.114 0.000 0.355 32 H C -0.417 174.973 175.328 0.102 0.000 1.179 32 H CA -0.414 55.695 56.048 0.103 0.000 1.343 32 H CB 2.370 32.159 29.762 0.045 0.000 1.501 32 H HN 0.172 8.673 8.280 0.368 0.000 0.569 33 D N -0.737 119.771 120.400 0.180 0.000 2.336 33 D HA 0.012 4.722 4.640 0.115 0.000 0.228 33 D C -0.296 176.065 176.300 0.101 0.000 1.120 33 D CA -0.208 53.857 54.000 0.109 0.000 0.839 33 D CB 0.430 41.257 40.800 0.045 0.000 0.932 33 D HN 0.268 8.718 8.370 0.135 0.000 0.509 34 A N -0.896 122.005 122.820 0.135 0.000 2.256 34 A HA -0.007 4.359 4.320 0.078 0.000 0.276 34 A C 0.380 178.008 177.584 0.074 0.000 1.259 34 A CA -0.400 51.697 52.037 0.100 0.000 0.813 34 A CB 0.997 20.070 19.000 0.122 0.000 1.200 34 A HN -0.622 7.527 8.150 0.197 0.120 0.506 35 V N -2.434 117.512 119.914 0.053 0.000 2.548 35 V HA -0.294 3.851 4.120 0.041 0.000 0.249 35 V C 1.304 177.420 176.094 0.037 0.000 1.055 35 V CA 2.717 65.041 62.300 0.040 0.000 1.065 35 V CB -0.122 31.718 31.823 0.028 0.000 0.681 35 V HN 0.124 8.344 8.190 0.051 0.000 0.462 36 K N -1.854 118.566 120.400 0.034 0.000 2.097 36 K HA -0.155 4.173 4.320 0.015 0.000 0.206 36 K C 0.173 176.793 176.600 0.034 0.000 1.049 36 K CA 1.270 57.570 56.287 0.022 0.000 0.933 36 K CB -0.007 32.495 32.500 0.002 0.000 0.717 36 K HN -0.127 8.128 8.250 0.037 0.017 0.442 37 N N -3.086 115.651 118.700 0.061 0.000 2.406 37 N HA -0.046 4.735 4.740 0.068 0.000 0.283 37 N C -1.850 173.740 175.510 0.133 0.000 1.074 37 N CA -0.250 52.852 53.050 0.087 0.000 0.916 37 N CB 1.431 39.972 38.487 0.090 0.000 1.639 37 N HN -0.842 7.462 8.380 0.071 0.119 0.485 38 K N 5.825 126.316 120.400 0.152 0.000 2.356 38 K HA 0.188 4.598 4.320 0.150 0.000 0.243 38 K C -1.910 174.883 176.600 0.322 0.000 1.072 38 K CA -0.662 55.732 56.287 0.180 0.000 1.014 38 K CB -1.353 31.230 32.500 0.137 0.000 1.523 38 K HN 0.231 8.559 8.250 0.130 0.000 0.455 39 W N 4.206 125.512 121.300 0.009 0.000 2.989 39 W HA 0.110 4.729 4.660 -0.069 0.000 0.344 39 W C -2.368 174.144 176.519 -0.013 0.000 1.233 39 W CA -0.343 56.984 57.345 -0.030 0.000 1.187 39 W CB 2.990 32.436 29.460 -0.024 0.000 1.443 39 W HN -0.276 8.058 8.180 0.256 0.000 0.573 40 S N -0.177 115.140 115.700 -0.637 0.000 2.690 40 S HA 0.284 4.721 4.470 -0.054 0.000 0.291 40 S C -0.637 173.919 174.600 -0.074 0.000 1.138 40 S CA -0.902 57.108 58.200 -0.318 0.000 1.013 40 S CB 1.757 64.651 63.200 -0.511 0.000 1.053 40 S HN -0.182 7.115 8.310 -1.688 0.000 0.539 41 S N 1.216 117.014 115.700 0.163 0.000 2.552 41 S HA -0.236 4.449 4.470 0.222 -0.081 0.289 41 S C 1.006 175.683 174.600 0.129 0.000 1.304 41 S CA 2.109 60.417 58.200 0.179 0.000 1.063 41 S CB 0.379 63.645 63.200 0.110 0.000 0.848 41 S HN 0.306 8.823 8.310 0.346 0.000 0.499 42 R N 7.191 127.777 120.500 0.144 0.000 2.152 42 R HA -0.242 4.167 4.340 0.115 0.000 0.232 42 R C 0.905 177.160 176.300 -0.075 0.000 1.117 42 R CA 2.798 58.920 56.100 0.037 0.000 0.981 42 R CB 0.049 30.312 30.300 -0.061 0.000 0.870 42 R HN 0.247 8.626 8.270 0.181 0.000 0.451 43 Y N -6.382 113.960 120.300 0.070 0.000 2.490 43 Y HA -0.107 4.506 4.550 0.105 0.000 0.285 43 Y C -0.279 175.672 175.900 0.085 0.000 1.117 43 Y CA 1.367 59.517 58.100 0.084 0.000 1.262 43 Y CB 1.021 39.525 38.460 0.074 0.000 1.043 43 Y HN -0.118 8.304 8.280 0.285 0.029 0.553 44 L N -0.606 120.742 121.223 0.208 0.000 2.470 44 L HA 0.418 4.867 4.340 0.182 0.000 0.253 44 L C -3.014 173.936 176.870 0.133 0.000 1.163 44 L CA -2.808 52.153 54.840 0.201 0.000 0.932 44 L CB 1.500 43.727 42.059 0.280 0.000 1.213 44 L HN -0.690 7.508 8.230 0.193 0.148 0.485 45 P HA 0.312 4.489 4.420 -0.405 0.000 0.287 45 P C -0.562 176.693 177.300 -0.075 0.000 1.281 45 P CA -0.650 62.347 63.100 -0.171 0.000 0.781 45 P CB 0.305 31.976 31.700 -0.048 0.000 0.903 46 Y N -4.424 115.728 120.300 -0.247 0.000 4.798 46 Y HA -0.412 3.964 4.550 -0.291 0.000 0.237 46 Y C -0.634 175.149 175.900 -0.193 0.000 1.017 46 Y CA 1.317 59.275 58.100 -0.236 0.000 2.010 46 Y CB -2.703 35.646 38.460 -0.185 0.000 1.582 46 Y HN 0.566 8.403 8.280 -0.739 0.000 0.621 47 T N -1.463 113.029 114.554 -0.102 0.000 2.875 47 T HA 0.079 4.372 4.350 -0.095 0.000 0.284 47 T C -0.579 173.797 174.700 -0.540 0.000 0.995 47 T CA -0.934 61.073 62.100 -0.155 0.000 1.060 47 T CB 1.493 70.374 68.868 0.022 0.000 0.967 47 T HN -0.698 7.411 8.240 -0.098 0.073 0.476 48 Q N 3.755 123.297 119.800 -0.430 0.000 2.314 48 Q HA 0.217 4.063 4.340 -0.823 0.000 0.259 48 Q C -0.797 174.943 176.000 -0.433 0.000 0.951 48 Q CA -0.313 55.164 55.803 -0.544 0.000 0.909 48 Q CB 0.736 29.321 28.738 -0.256 0.000 1.236 48 Q HN 0.138 8.270 8.270 -0.229 0.000 0.444 49 Y N 1.267 121.544 120.300 -0.038 0.000 2.630 49 Y HA 0.298 4.828 4.550 -0.033 0.000 0.337 49 Y C -1.113 174.758 175.900 -0.049 0.000 1.051 49 Y CA -1.748 56.327 58.100 -0.041 0.000 1.121 49 Y CB 1.678 40.109 38.460 -0.048 0.000 1.299 49 Y HN -0.086 7.564 8.280 -1.051 0.000 0.498 50 D N -0.137 120.345 120.400 0.136 0.000 2.355 50 D HA 0.038 4.695 4.640 0.029 0.000 0.233 50 D C -0.198 176.121 176.300 0.031 0.000 0.997 50 D CA 0.957 54.988 54.000 0.051 0.000 0.920 50 D CB 1.180 41.993 40.800 0.023 0.000 1.063 50 D HN 0.566 9.375 8.370 0.148 -0.350 0.465 51 S N -1.480 114.225 115.700 0.009 0.000 2.740 51 S HA 0.216 4.654 4.470 -0.052 0.000 0.300 51 S C -0.026 174.524 174.600 -0.084 0.000 1.147 51 S CA -0.855 57.319 58.200 -0.043 0.000 0.871 51 S CB 2.796 65.968 63.200 -0.047 0.000 1.173 51 S HN -0.734 7.751 8.310 0.017 -0.165 0.510 52 L N 2.457 123.611 121.223 -0.115 0.000 2.044 52 L HA -0.089 4.154 4.340 -0.161 0.000 0.205 52 L C 0.803 177.609 176.870 -0.107 0.000 1.075 52 L CA 3.095 57.855 54.840 -0.133 0.000 0.747 52 L CB -0.645 41.328 42.059 -0.144 0.000 0.903 52 L HN 0.334 8.499 8.230 -0.108 0.000 0.435 53 L N -2.104 119.063 121.223 -0.093 0.000 2.046 53 L HA -0.319 3.969 4.340 -0.087 0.000 0.208 53 L C 1.718 178.509 176.870 -0.133 0.000 1.077 53 L CA 3.431 58.214 54.840 -0.095 0.000 0.747 53 L CB -1.123 40.890 42.059 -0.075 0.000 0.896 53 L HN -0.190 7.989 8.230 -0.086 0.000 0.432 54 D N -1.534 118.801 120.400 -0.110 0.000 2.123 54 D HA -0.325 4.242 4.640 -0.120 0.000 0.196 54 D C 1.871 178.080 176.300 -0.152 0.000 0.992 54 D CA 3.197 57.133 54.000 -0.107 0.000 0.833 54 D CB -0.032 40.742 40.800 -0.044 0.000 0.954 54 D HN -0.388 7.930 8.370 -0.086 0.000 0.455 55 L N -0.173 120.942 121.223 -0.181 0.000 1.989 55 L HA -0.376 3.764 4.340 -0.333 0.000 0.211 55 L C 1.392 178.082 176.870 -0.300 0.000 1.071 55 L CA 3.164 57.816 54.840 -0.314 0.000 0.749 55 L CB -0.558 41.245 42.059 -0.426 0.000 0.890 55 L HN -0.152 7.799 8.230 -0.152 0.188 0.431 56 A N -1.959 120.705 122.820 -0.262 0.000 1.883 56 A HA -0.404 3.727 4.320 -0.314 0.000 0.217 56 A C 2.299 179.647 177.584 -0.393 0.000 1.186 56 A CA 3.224 55.084 52.037 -0.295 0.000 0.624 56 A CB -0.798 18.070 19.000 -0.219 0.000 0.822 56 A HN -0.109 7.915 8.150 -0.211 0.000 0.444 57 R N -2.301 117.910 120.500 -0.481 0.000 2.115 57 R HA -0.270 3.391 4.340 -1.132 0.000 0.226 57 R C 2.278 178.248 176.300 -0.551 0.000 1.100 57 R CA 2.847 58.414 56.100 -0.888 0.000 0.980 57 R CB 0.015 29.663 30.300 -1.087 0.000 0.875 57 R HN -0.477 7.561 8.270 -0.385 0.000 0.445 58 A N 0.269 122.918 122.820 -0.284 0.000 1.933 58 A HA -0.270 4.030 4.320 -0.033 0.000 0.218 58 A C 1.905 179.453 177.584 -0.061 0.000 1.175 58 A CA 3.031 55.009 52.037 -0.099 0.000 0.628 58 A CB -0.720 18.259 19.000 -0.034 0.000 0.814 58 A HN 0.145 8.043 8.150 -0.283 0.082 0.444 59 I N -1.650 118.830 120.570 -0.150 0.000 2.142 59 I HA -0.584 3.573 4.170 -0.023 0.000 0.240 59 I C 1.998 178.093 176.117 -0.037 0.000 1.078 59 I CA 4.543 65.770 61.300 -0.121 0.000 1.343 59 I CB -0.140 37.672 38.000 -0.314 0.000 1.046 59 I HN -0.295 7.761 8.210 -0.235 0.013 0.405 60 I N -0.707 119.810 120.570 -0.088 0.000 2.286 60 I HA -0.494 3.768 4.170 0.154 0.000 0.248 60 I C 1.864 178.125 176.117 0.241 0.000 1.115 60 I CA 3.735 65.102 61.300 0.111 0.000 1.392 60 I CB -0.332 37.778 38.000 0.184 0.000 1.065 60 I HN -0.780 7.299 8.210 -0.219 0.000 0.418 61 R N -1.800 118.861 120.500 0.269 0.000 2.115 61 R HA -0.309 4.208 4.340 0.296 0.000 0.230 61 R C 1.445 177.845 176.300 0.166 0.000 1.111 61 R CA 3.113 59.382 56.100 0.282 0.000 0.976 61 R CB -0.018 30.477 30.300 0.326 0.000 0.870 61 R HN -0.324 8.037 8.270 0.169 0.011 0.445 62 D N -4.448 116.036 120.400 0.140 0.000 2.301 62 D HA 0.053 4.759 4.640 0.109 0.000 0.206 62 D C -0.624 175.756 176.300 0.133 0.000 0.979 62 D CA 1.276 55.349 54.000 0.121 0.000 0.874 62 D CB 1.435 42.303 40.800 0.112 0.000 0.968 62 D HN -0.337 7.975 8.370 0.127 0.134 0.510 63 T N -0.929 113.728 114.554 0.173 0.000 2.786 63 T HA 0.311 4.745 4.350 0.140 0.000 0.283 63 T C 0.630 175.438 174.700 0.181 0.000 0.992 63 T CA -1.574 60.640 62.100 0.190 0.000 0.954 63 T CB 2.010 71.047 68.868 0.283 0.000 0.934 63 T HN -0.241 8.110 8.240 0.186 0.000 0.440 64 V N 1.028 121.004 119.914 0.105 0.000 3.380 64 V HA -0.053 4.124 4.120 0.095 0.000 0.268 64 V C 0.600 176.713 176.094 0.031 0.000 1.168 64 V CA 1.774 64.118 62.300 0.073 0.000 1.156 64 V CB -0.122 31.727 31.823 0.043 0.000 0.785 64 V HN 0.458 8.700 8.190 0.086 0.000 0.487 65 E N 0.297 120.484 120.200 -0.021 0.000 2.118 65 E HA -0.309 3.952 4.350 -0.148 0.000 0.195 65 E C 1.053 177.478 176.600 -0.292 0.000 0.992 65 E CA 3.364 59.643 56.400 -0.202 0.000 0.804 65 E CB -0.667 28.822 29.700 -0.353 0.000 0.741 65 E HN 0.257 8.568 8.360 0.024 0.063 0.458 66 F N -5.083 114.879 119.950 0.019 0.000 2.765 66 F HA -0.039 4.488 4.527 -0.001 0.000 0.302 66 F C 0.164 175.977 175.800 0.022 0.000 1.111 66 F CA 0.929 58.934 58.000 0.008 0.000 1.359 66 F CB 0.097 39.092 39.000 -0.009 0.000 1.097 66 F HN -0.797 7.589 8.300 0.170 0.016 0.577 67 S N -1.033 114.759 115.700 0.153 0.000 2.377 67 S HA -0.145 4.395 4.470 0.118 0.000 0.223 67 S C 1.127 175.761 174.600 0.056 0.000 1.030 67 S CA 2.463 60.723 58.200 0.101 0.000 0.970 67 S CB 0.901 64.145 63.200 0.074 0.000 0.830 67 S HN -0.565 7.614 8.310 0.123 0.205 0.473 68 G N 0.133 108.949 108.800 0.028 0.000 2.591 68 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.226 68 G HA3 -0.257 3.713 3.960 0.017 0.000 0.226 68 G C -1.369 173.530 174.900 -0.002 0.000 1.598 68 G CA -0.340 44.766 45.100 0.009 0.000 1.349 68 G HN -0.496 7.804 8.290 0.017 0.000 0.493 69 V N 5.000 124.915 119.914 0.002 0.000 2.302 69 V HA -0.061 4.056 4.120 -0.005 0.000 0.244 69 V C -0.406 175.688 176.094 -0.000 0.000 1.160 69 V CA 0.850 63.149 62.300 -0.001 0.000 1.127 69 V CB -1.753 30.070 31.823 -0.000 0.000 1.253 69 V HN 0.116 8.310 8.190 0.006 0.000 0.496 70 K N 8.802 129.200 120.400 -0.003 0.000 2.535 70 K HA 0.198 4.518 4.320 -0.001 0.000 0.310 70 K C -0.891 175.706 176.600 -0.005 0.000 1.178 70 K CA 0.548 56.834 56.287 -0.001 0.000 1.052 70 K CB 1.271 33.775 32.500 0.005 0.000 1.364 70 K HN -0.199 8.016 8.250 -0.008 0.030 0.475 71 E N 2.740 122.936 120.200 -0.005 0.000 2.415 71 E HA 0.068 4.411 4.350 -0.012 0.000 0.197 71 E C 0.331 176.929 176.600 -0.003 0.000 1.007 71 E CA -0.084 56.312 56.400 -0.007 0.000 0.890 71 E CB 0.721 30.417 29.700 -0.008 0.000 0.891 71 E HN 0.252 8.610 8.360 -0.004 0.000 0.496 72 G N -0.510 108.291 108.800 0.000 0.000 2.392 72 G HA2 -0.022 3.941 3.960 0.005 0.000 0.260 72 G HA3 -0.022 3.939 3.960 0.003 0.000 0.260 72 G C -1.905 172.997 174.900 0.004 0.000 1.226 72 G CA -0.262 44.840 45.100 0.003 0.000 0.913 72 G HN -0.442 7.848 8.290 0.000 0.000 0.483 73 S N 0.000 115.703 115.700 0.005 0.000 2.498 73 S HA 0.000 4.472 4.470 0.004 0.000 0.327 73 S CA 0.000 58.203 58.200 0.004 0.000 1.107 73 S CB 0.000 63.204 63.200 0.006 0.000 0.593 73 S HN 0.000 8.313 8.310 0.005 0.000 0.517