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 2gjf_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSKTIFVIVP TNEEQVAFLE ALAKQDELNF DWQNPPTEPG QPVVILIPSD DATA SEQUENCE MVEWFLEMLK AKGIPFTVYV EE 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.971 3.960 0.018 0.000 0.000 1 G C 0.000 174.912 174.900 0.020 0.000 0.000 1 G CA 0.000 45.110 45.100 0.017 0.000 0.000 2 S N 0.903 116.616 115.700 0.023 0.000 2.416 2 S HA -0.026 4.603 4.470 0.026 -0.144 0.302 2 S C 0.236 174.856 174.600 0.033 0.000 1.120 2 S CA 0.007 58.224 58.200 0.027 0.000 1.067 2 S CB 0.465 63.682 63.200 0.028 0.000 1.057 2 S HN 0.044 8.367 8.310 0.022 0.000 0.518 3 K N 6.350 126.771 120.400 0.034 0.000 2.106 3 K HA 0.392 4.735 4.320 0.038 0.000 0.246 3 K C -0.747 175.885 176.600 0.053 0.000 0.987 3 K CA -1.382 54.928 56.287 0.039 0.000 0.904 3 K CB 1.830 34.348 32.500 0.031 0.000 1.071 3 K HN -0.044 8.224 8.250 0.031 0.000 0.453 4 T N 4.005 118.596 114.554 0.061 0.000 2.832 4 T HA 0.318 4.858 4.350 0.109 -0.125 0.313 4 T C -0.645 174.129 174.700 0.123 0.000 1.035 4 T CA -0.465 61.701 62.100 0.110 0.000 0.950 4 T CB -0.508 68.451 68.868 0.152 0.000 0.984 4 T HN -0.150 8.117 8.240 0.045 0.000 0.486 5 I N 6.830 127.470 120.570 0.116 0.000 2.312 5 I HA 0.009 4.342 4.170 0.045 -0.136 0.291 5 I C -1.648 174.524 176.117 0.093 0.000 1.031 5 I CA 0.031 61.389 61.300 0.097 0.000 1.293 5 I CB 0.667 38.729 38.000 0.103 0.000 1.403 5 I HN 0.568 8.843 8.210 0.110 0.000 0.484 6 F N 9.053 128.862 119.950 -0.235 0.000 2.388 6 F HA 0.200 4.578 4.527 -0.248 0.000 0.358 6 F C -1.243 174.394 175.800 -0.271 0.000 1.122 6 F CA -1.404 56.384 58.000 -0.353 0.000 1.056 6 F CB 1.796 40.346 39.000 -0.749 0.000 1.155 6 F HN 0.923 9.145 8.300 0.045 0.106 0.461 7 V N 7.131 127.012 119.914 -0.055 0.000 2.348 7 V HA 0.472 4.845 4.120 0.028 -0.237 0.270 7 V C -0.859 175.273 176.094 0.064 0.000 1.037 7 V CA -1.023 61.303 62.300 0.044 0.000 0.872 7 V CB 0.281 32.211 31.823 0.178 0.000 1.002 7 V HN 0.509 8.503 8.190 -0.152 0.105 0.464 8 I N 7.919 128.527 120.570 0.064 0.000 2.389 8 I HA 0.274 4.556 4.170 0.187 0.000 0.288 8 I C -1.817 174.388 176.117 0.147 0.000 0.999 8 I CA -0.998 60.382 61.300 0.133 0.000 1.129 8 I CB 2.160 40.240 38.000 0.134 0.000 1.288 8 I HN 0.723 8.958 8.210 0.041 0.000 0.444 9 V N 7.326 127.320 119.914 0.133 0.000 2.326 9 V HA 0.549 4.890 4.120 0.119 -0.150 0.281 9 V C -2.775 173.383 176.094 0.106 0.000 1.015 9 V CA -4.616 57.749 62.300 0.110 0.000 0.823 9 V CB 2.921 34.790 31.823 0.076 0.000 1.009 9 V HN -0.263 8.008 8.190 0.135 0.000 0.436 10 P HA 0.251 4.953 4.420 0.111 -0.216 0.271 10 P C -0.179 177.165 177.300 0.074 0.000 1.218 10 P CA -0.507 62.658 63.100 0.108 0.000 0.780 10 P CB 0.973 32.749 31.700 0.127 0.000 0.901 11 T N -4.909 109.681 114.554 0.058 0.000 3.040 11 T HA 0.084 4.457 4.350 0.039 0.000 0.266 11 T C -0.754 173.969 174.700 0.038 0.000 1.005 11 T CA -0.486 61.638 62.100 0.040 0.000 0.906 11 T CB 0.747 69.630 68.868 0.026 0.000 1.082 11 T HN -0.293 8.135 8.240 0.061 -0.152 0.531 12 N N 0.098 118.827 118.700 0.048 0.000 3.261 12 N HA -0.008 4.755 4.740 0.039 0.000 0.248 12 N C -0.654 174.890 175.510 0.057 0.000 1.498 12 N CA -0.874 52.202 53.050 0.044 0.000 0.884 12 N CB 1.198 39.705 38.487 0.033 0.000 1.428 12 N HN -0.625 7.739 8.380 0.060 0.051 0.517 13 E N 0.026 120.257 120.200 0.051 0.000 2.160 13 E HA -0.335 4.052 4.350 0.061 0.000 0.195 13 E C 1.439 178.086 176.600 0.077 0.000 0.991 13 E CA 3.754 60.189 56.400 0.059 0.000 0.810 13 E CB -0.023 29.705 29.700 0.046 0.000 0.742 13 E HN 0.545 8.930 8.360 0.042 0.000 0.466 14 E N -2.331 117.912 120.200 0.071 0.000 2.038 14 E HA -0.314 4.093 4.350 0.095 0.000 0.195 14 E C 2.508 179.186 176.600 0.130 0.000 1.000 14 E CA 3.255 59.706 56.400 0.085 0.000 0.803 14 E CB -1.151 28.578 29.700 0.047 0.000 0.750 14 E HN 0.447 8.820 8.360 0.055 0.020 0.448 15 Q N -0.582 119.283 119.800 0.108 0.000 2.050 15 Q HA -0.218 4.211 4.340 0.147 0.000 0.202 15 Q C 2.678 178.815 176.000 0.227 0.000 0.980 15 Q CA 3.029 58.924 55.803 0.152 0.000 0.840 15 Q CB -0.289 28.514 28.738 0.109 0.000 0.898 15 Q HN -0.077 8.240 8.270 0.078 0.000 0.424 16 V N 0.822 120.834 119.914 0.163 0.000 2.255 16 V HA -0.600 3.621 4.120 0.168 0.000 0.247 16 V C 1.632 177.817 176.094 0.152 0.000 1.051 16 V CA 4.458 66.849 62.300 0.150 0.000 1.018 16 V CB -0.330 31.553 31.823 0.101 0.000 0.641 16 V HN 0.043 8.309 8.190 0.126 0.000 0.445 17 A N -0.175 122.728 122.820 0.137 0.000 1.908 17 A HA -0.351 4.203 4.320 0.070 -0.193 0.218 17 A C 1.752 179.424 177.584 0.147 0.000 1.181 17 A CA 3.258 55.363 52.037 0.113 0.000 0.627 17 A CB -0.620 18.441 19.000 0.100 0.000 0.818 17 A HN 0.423 8.535 8.150 0.127 0.115 0.445 18 F N -0.660 119.336 119.950 0.077 0.000 2.134 18 F HA -0.366 4.208 4.527 0.079 0.000 0.299 18 F C 1.356 177.245 175.800 0.148 0.000 1.097 18 F CA 3.583 61.641 58.000 0.097 0.000 1.264 18 F CB 0.404 39.463 39.000 0.098 0.000 1.001 18 F HN -0.402 8.098 8.300 0.346 0.007 0.479 19 L N -1.068 120.355 121.223 0.334 0.000 2.023 19 L HA -0.530 4.068 4.340 0.431 0.000 0.205 19 L C 2.029 178.971 176.870 0.120 0.000 1.073 19 L CA 3.100 58.145 54.840 0.341 0.000 0.745 19 L CB -0.237 42.073 42.059 0.418 0.000 0.900 19 L HN 0.215 8.600 8.230 0.396 0.082 0.435 20 E N -1.990 118.228 120.200 0.030 0.000 2.204 20 E HA -0.390 3.816 4.350 -0.240 0.000 0.195 20 E C 1.882 178.398 176.600 -0.141 0.000 0.990 20 E CA 2.822 59.155 56.400 -0.111 0.000 0.821 20 E CB -0.505 29.160 29.700 -0.057 0.000 0.750 20 E HN 0.314 8.730 8.360 0.093 0.000 0.477 21 A N -0.744 122.017 122.820 -0.098 0.000 1.855 21 A HA -0.128 4.131 4.320 -0.102 0.000 0.213 21 A C 2.473 179.970 177.584 -0.146 0.000 1.195 21 A CA 2.559 54.524 52.037 -0.120 0.000 0.610 21 A CB -0.354 18.580 19.000 -0.110 0.000 0.837 21 A HN -0.043 7.945 8.150 -0.057 0.128 0.444 22 L N -1.807 119.306 121.223 -0.183 0.000 2.131 22 L HA -0.245 4.027 4.340 -0.112 0.000 0.210 22 L C 2.146 179.054 176.870 0.065 0.000 1.092 22 L CA 2.878 57.665 54.840 -0.088 0.000 0.759 22 L CB -0.803 41.185 42.059 -0.118 0.000 0.903 22 L HN -0.238 7.842 8.230 -0.250 0.000 0.435 23 A N -1.692 121.111 122.820 -0.027 0.000 2.024 23 A HA -0.272 4.186 4.320 0.230 0.000 0.220 23 A C 1.133 178.586 177.584 -0.219 0.000 1.164 23 A CA 2.558 54.417 52.037 -0.296 0.000 0.643 23 A CB -0.704 17.540 19.000 -1.259 0.000 0.806 23 A HN -0.175 7.890 8.150 -0.102 0.024 0.451 24 K N -3.936 116.359 120.400 -0.175 0.000 2.211 24 K HA -0.241 3.988 4.320 -0.152 0.000 0.203 24 K C 0.453 176.996 176.600 -0.094 0.000 1.050 24 K CA 1.072 57.279 56.287 -0.133 0.000 0.945 24 K CB -0.081 32.352 32.500 -0.113 0.000 0.732 24 K HN -0.607 7.401 8.250 -0.169 0.141 0.451 25 Q N 0.354 120.108 119.800 -0.078 0.000 2.283 25 Q HA -0.182 4.098 4.340 -0.100 0.000 0.269 25 Q C 0.257 176.178 176.000 -0.131 0.000 1.187 25 Q CA 0.773 56.515 55.803 -0.102 0.000 0.922 25 Q CB -0.829 27.842 28.738 -0.111 0.000 1.323 25 Q HN -0.445 7.627 8.270 -0.061 0.161 0.432 26 D N 5.188 125.515 120.400 -0.121 0.000 2.312 26 D HA -0.233 4.348 4.640 -0.099 0.000 0.211 26 D C 0.671 176.863 176.300 -0.180 0.000 0.964 26 D CA 2.802 56.730 54.000 -0.121 0.000 0.877 26 D CB 0.528 41.275 40.800 -0.088 0.000 0.924 26 D HN 0.178 8.485 8.370 -0.105 0.000 0.515 27 E N -3.943 116.128 120.200 -0.215 0.000 2.338 27 E HA -0.219 4.005 4.350 -0.210 0.000 0.197 27 E C 0.722 177.070 176.600 -0.420 0.000 1.007 27 E CA 1.566 57.809 56.400 -0.262 0.000 0.849 27 E CB -0.714 28.845 29.700 -0.234 0.000 0.774 27 E HN 0.184 8.383 8.360 -0.189 0.048 0.506 28 L N -2.371 118.508 121.223 -0.572 0.000 2.044 28 L HA -0.178 3.453 4.340 -1.181 0.000 0.205 28 L C 0.052 176.376 176.870 -0.911 0.000 1.075 28 L CA 1.323 55.508 54.840 -1.092 0.000 0.747 28 L CB 0.560 41.744 42.059 -1.459 0.000 0.903 28 L HN -0.837 6.969 8.230 -0.444 0.157 0.435 29 N N -5.711 112.704 118.700 -0.474 0.000 2.747 29 N HA -0.344 4.337 4.740 -0.099 0.000 0.249 29 N C -0.584 174.898 175.510 -0.047 0.000 1.107 29 N CA 0.944 53.873 53.050 -0.201 0.000 0.707 29 N CB -1.675 36.713 38.487 -0.165 0.000 1.054 29 N HN -0.342 7.813 8.380 -0.375 0.000 0.555 30 F N -2.034 117.929 119.950 0.022 0.000 2.299 30 F HA 0.024 4.525 4.527 -0.044 0.000 0.293 30 F C 1.003 176.826 175.800 0.038 0.000 1.252 30 F CA -1.074 56.918 58.000 -0.013 0.000 1.160 30 F CB 0.705 39.654 39.000 -0.085 0.000 1.405 30 F HN -0.345 7.819 8.300 -0.193 0.020 0.517 31 D N 1.246 121.752 120.400 0.177 0.000 2.420 31 D HA 0.228 5.000 4.640 0.219 0.000 0.255 31 D C -1.706 174.632 176.300 0.064 0.000 1.185 31 D CA -0.846 53.236 54.000 0.135 0.000 0.904 31 D CB 0.671 41.522 40.800 0.085 0.000 1.102 31 D HN -0.152 8.269 8.370 0.085 0.000 0.534 32 W N 3.951 125.331 121.300 0.133 0.000 2.311 32 W HA 0.176 5.037 4.660 0.125 -0.126 0.310 32 W C 0.818 177.385 176.519 0.080 0.000 1.274 32 W CA 0.162 57.577 57.345 0.116 0.000 1.215 32 W CB 0.091 29.622 29.460 0.119 0.000 1.227 32 W HN 0.489 9.010 8.180 0.568 0.000 0.523 33 Q N 5.070 125.018 119.800 0.247 0.000 2.123 33 Q HA -0.097 4.326 4.340 0.139 0.000 0.196 33 Q C -0.236 175.868 176.000 0.173 0.000 0.958 33 Q CA 1.152 57.052 55.803 0.163 0.000 0.841 33 Q CB 0.627 29.424 28.738 0.099 0.000 0.915 33 Q HN 0.335 8.730 8.270 0.208 0.000 0.455 34 N N -2.311 116.523 118.700 0.222 0.000 2.277 34 N HA 0.295 5.118 4.740 0.138 0.000 0.286 34 N C -2.680 172.955 175.510 0.208 0.000 1.140 34 N CA -2.222 50.933 53.050 0.175 0.000 0.799 34 N CB 1.055 39.619 38.487 0.128 0.000 1.596 34 N HN -0.512 8.039 8.380 0.286 0.000 0.473 35 P HA 0.166 4.582 4.420 -0.006 0.000 0.269 35 P C -1.270 176.073 177.300 0.072 0.000 1.252 35 P CA -1.254 61.875 63.100 0.048 0.000 0.780 35 P CB -0.468 31.234 31.700 0.004 0.000 0.829 36 P HA 0.063 4.571 4.420 0.147 0.000 0.252 36 P C -1.349 175.993 177.300 0.069 0.000 1.694 36 P CA 0.017 63.194 63.100 0.128 0.000 1.163 36 P CB -1.207 30.625 31.700 0.221 0.000 1.934 37 T N -1.315 113.272 114.554 0.054 0.000 2.985 37 T HA 0.236 4.606 4.350 0.033 0.000 0.254 37 T C -0.286 174.441 174.700 0.045 0.000 1.021 37 T CA 0.231 62.353 62.100 0.037 0.000 0.957 37 T CB 1.498 70.377 68.868 0.018 0.000 1.047 37 T HN -0.105 8.138 8.240 0.061 0.033 0.511 38 E N 3.066 123.299 120.200 0.056 0.000 2.145 38 E HA 0.547 4.923 4.350 0.044 0.000 0.270 38 E C -2.222 174.415 176.600 0.061 0.000 0.906 38 E CA -3.589 52.842 56.400 0.052 0.000 0.761 38 E CB 0.108 29.836 29.700 0.046 0.000 1.116 38 E HN -0.240 8.159 8.360 0.065 0.000 0.408 39 P HA -0.199 4.264 4.420 0.072 0.000 0.271 39 P C 0.156 177.487 177.300 0.052 0.000 1.216 39 P CA 0.319 63.455 63.100 0.059 0.000 0.771 39 P CB 0.112 31.842 31.700 0.049 0.000 0.864 40 G N 3.667 112.500 108.800 0.056 0.000 2.217 40 G HA2 -0.364 3.673 3.960 0.044 0.000 0.246 40 G HA3 -0.364 3.619 3.960 0.038 0.000 0.246 40 G C -0.443 174.488 174.900 0.050 0.000 0.990 40 G CA -0.018 45.110 45.100 0.046 0.000 0.627 40 G HN 0.437 8.670 8.290 0.065 0.096 0.522 41 Q N 0.954 120.791 119.800 0.062 0.000 2.314 41 Q HA 0.466 4.838 4.340 0.054 0.000 0.259 41 Q C -1.839 174.211 176.000 0.084 0.000 0.951 41 Q CA -3.781 52.061 55.803 0.065 0.000 0.909 41 Q CB 0.064 28.840 28.738 0.064 0.000 1.236 41 Q HN -0.594 7.631 8.270 0.067 0.085 0.444 42 P HA -0.117 4.516 4.420 0.101 -0.152 0.270 42 P C -1.378 175.983 177.300 0.101 0.000 1.242 42 P CA -0.519 62.634 63.100 0.089 0.000 0.768 42 P CB -0.129 31.616 31.700 0.074 0.000 0.820 43 V N 5.664 125.657 119.914 0.133 0.000 2.546 43 V HA 0.061 4.273 4.120 0.154 0.000 0.284 43 V C -1.289 174.862 176.094 0.095 0.000 1.050 43 V CA -2.379 60.018 62.300 0.161 0.000 0.981 43 V CB 2.095 34.091 31.823 0.289 0.000 0.990 43 V HN 0.780 8.955 8.190 0.145 0.102 0.474 44 V N 9.745 129.706 119.914 0.079 0.000 2.364 44 V HA 0.070 4.189 4.120 -0.001 0.000 0.272 44 V C -1.450 174.598 176.094 -0.077 0.000 1.036 44 V CA -0.404 61.903 62.300 0.011 0.000 0.880 44 V CB -0.268 31.569 31.823 0.023 0.000 0.991 44 V HN -0.342 8.144 8.190 0.117 -0.226 0.460 45 I N 7.428 127.868 120.570 -0.217 0.000 2.411 45 I HA 0.294 4.334 4.170 -0.457 -0.144 0.284 45 I C -1.298 174.639 176.117 -0.299 0.000 1.012 45 I CA -1.424 59.609 61.300 -0.444 0.000 1.119 45 I CB 2.018 39.526 38.000 -0.820 0.000 1.261 45 I HN 0.686 8.795 8.210 -0.169 0.000 0.448 46 L N 8.551 129.654 121.223 -0.201 0.000 2.385 46 L HA 0.189 4.590 4.340 -0.079 -0.108 0.285 46 L C -0.541 176.241 176.870 -0.146 0.000 1.125 46 L CA -0.432 54.343 54.840 -0.108 0.000 0.890 46 L CB -1.874 40.170 42.059 -0.026 0.000 1.251 46 L HN 0.730 8.747 8.230 -0.177 0.107 0.445 47 I N 0.198 120.620 120.570 -0.246 0.000 2.648 47 I HA 0.647 4.715 4.170 -0.169 0.000 0.304 47 I C -2.408 173.654 176.117 -0.091 0.000 1.009 47 I CA -3.778 57.316 61.300 -0.343 0.000 1.114 47 I CB 1.547 38.971 38.000 -0.960 0.000 1.293 47 I HN 0.738 8.831 8.210 -0.195 0.000 0.449 48 P HA 0.189 4.634 4.420 0.043 0.000 0.272 48 P C 0.751 178.075 177.300 0.040 0.000 1.230 48 P CA -0.546 62.583 63.100 0.048 0.000 0.788 48 P CB 0.864 32.611 31.700 0.078 0.000 0.949 49 S N -0.243 115.488 115.700 0.051 0.000 2.507 49 S HA -0.261 4.256 4.470 0.079 0.000 0.235 49 S C 0.281 174.919 174.600 0.063 0.000 0.988 49 S CA 3.137 61.374 58.200 0.063 0.000 0.944 49 S CB -0.013 63.221 63.200 0.057 0.000 0.762 49 S HN 0.496 8.835 8.310 0.047 0.000 0.526 50 D N -0.599 119.834 120.400 0.055 0.000 2.349 50 D HA -0.023 4.649 4.640 0.054 0.000 0.215 50 D C -0.177 176.163 176.300 0.067 0.000 1.016 50 D CA 1.544 55.575 54.000 0.052 0.000 0.870 50 D CB 0.074 40.893 40.800 0.032 0.000 0.917 50 D HN 0.131 8.466 8.370 0.052 0.066 0.524 51 M N -1.975 117.674 119.600 0.081 0.000 2.347 51 M HA 0.253 4.821 4.480 0.148 0.000 0.324 51 M C 0.630 176.982 176.300 0.086 0.000 1.028 51 M CA -0.892 54.484 55.300 0.127 0.000 0.988 51 M CB 1.083 33.816 32.600 0.222 0.000 1.528 51 M HN -0.271 7.870 8.290 0.065 0.188 0.550 52 V N 2.209 122.147 119.914 0.040 0.000 2.343 52 V HA -0.452 3.503 4.120 -0.276 0.000 0.247 52 V C 0.614 176.775 176.094 0.111 0.000 1.051 52 V CA 3.914 66.230 62.300 0.027 0.000 1.036 52 V CB 0.131 32.074 31.823 0.200 0.000 0.654 52 V HN -0.591 7.476 8.190 0.068 0.163 0.451 53 E N -1.134 119.155 120.200 0.148 0.000 2.106 53 E HA -0.328 4.114 4.350 0.154 0.000 0.192 53 E C 2.028 178.720 176.600 0.153 0.000 0.984 53 E CA 3.412 59.901 56.400 0.150 0.000 0.806 53 E CB -0.904 28.873 29.700 0.129 0.000 0.750 53 E HN 0.330 8.772 8.360 0.137 0.000 0.458 54 W N 0.391 121.687 121.300 -0.007 0.000 2.354 54 W HA -0.263 4.397 4.660 0.001 0.000 0.315 54 W C 1.279 177.781 176.519 -0.029 0.000 1.206 54 W CA 3.413 60.747 57.345 -0.019 0.000 1.290 54 W CB -0.173 29.269 29.460 -0.029 0.000 1.152 54 W HN -0.433 7.839 8.180 0.319 0.100 0.489 55 F N -1.267 118.666 119.950 -0.028 0.000 2.113 55 F HA -0.405 3.742 4.527 -0.633 0.000 0.297 55 F C 1.859 177.411 175.800 -0.415 0.000 1.103 55 F CA 2.446 60.189 58.000 -0.429 0.000 1.248 55 F CB -0.264 38.241 39.000 -0.826 0.000 0.999 55 F HN -0.125 8.399 8.300 0.372 0.000 0.475 56 L N -0.006 121.233 121.223 0.026 0.000 1.990 56 L HA -0.563 3.733 4.340 -0.073 0.000 0.213 56 L C 1.511 178.413 176.870 0.055 0.000 1.072 56 L CA 4.537 59.445 54.840 0.113 0.000 0.755 56 L CB -0.322 41.912 42.059 0.291 0.000 0.889 56 L HN 0.400 8.627 8.230 -0.006 0.000 0.432 57 E N -2.058 118.149 120.200 0.012 0.000 2.150 57 E HA -0.418 3.957 4.350 0.041 0.000 0.193 57 E C 2.597 179.140 176.600 -0.095 0.000 0.985 57 E CA 2.908 59.296 56.400 -0.019 0.000 0.814 57 E CB -0.189 29.489 29.700 -0.036 0.000 0.752 57 E HN -0.337 8.032 8.360 0.015 0.000 0.466 58 M N 0.970 120.425 119.600 -0.241 0.000 2.086 58 M HA -0.358 3.965 4.480 -0.261 0.000 0.261 58 M C 2.129 178.383 176.300 -0.076 0.000 1.067 58 M CA 3.846 58.979 55.300 -0.280 0.000 1.116 58 M CB 0.067 32.261 32.600 -0.675 0.000 1.348 58 M HN -0.261 7.743 8.290 -0.309 0.101 0.407 59 L N -2.296 118.927 121.223 -0.001 0.000 2.093 59 L HA -0.414 3.937 4.340 0.018 0.000 0.208 59 L C 2.142 179.096 176.870 0.139 0.000 1.085 59 L CA 2.783 57.667 54.840 0.074 0.000 0.755 59 L CB -0.425 41.642 42.059 0.013 0.000 0.904 59 L HN 0.398 8.610 8.230 -0.031 0.000 0.435 60 K N -1.394 119.119 120.400 0.189 0.000 2.147 60 K HA -0.353 4.084 4.320 0.195 0.000 0.205 60 K C 2.422 179.043 176.600 0.035 0.000 1.049 60 K CA 3.030 59.410 56.287 0.156 0.000 0.936 60 K CB -0.274 32.318 32.500 0.152 0.000 0.722 60 K HN -0.184 8.159 8.250 0.154 0.000 0.446 61 A N -0.826 121.987 122.820 -0.012 0.000 1.908 61 A HA -0.182 4.122 4.320 -0.026 0.000 0.218 61 A C 1.461 179.001 177.584 -0.074 0.000 1.181 61 A CA 2.825 54.836 52.037 -0.045 0.000 0.627 61 A CB -0.428 18.536 19.000 -0.060 0.000 0.818 61 A HN -0.199 7.834 8.150 -0.016 0.107 0.445 62 K N -3.719 116.601 120.400 -0.135 0.000 2.314 62 K HA -0.001 4.236 4.320 -0.140 0.000 0.198 62 K C 0.707 177.247 176.600 -0.100 0.000 1.045 62 K CA -0.773 55.410 56.287 -0.175 0.000 0.988 62 K CB 0.143 32.409 32.500 -0.390 0.000 0.783 62 K HN -0.445 7.714 8.250 -0.153 0.000 0.484 63 G N -0.366 108.406 108.800 -0.047 0.000 2.248 63 G HA2 -0.408 3.555 3.960 0.004 0.000 0.252 63 G HA3 -0.408 3.533 3.960 -0.033 0.000 0.252 63 G C -0.463 174.432 174.900 -0.008 0.000 1.085 63 G CA 0.188 45.278 45.100 -0.018 0.000 0.845 63 G HN -0.246 7.885 8.290 -0.030 0.141 0.494 64 I N 1.449 122.046 120.570 0.044 0.000 2.395 64 I HA 0.244 4.432 4.170 0.029 0.000 0.289 64 I C -1.714 174.469 176.117 0.110 0.000 1.023 64 I CA -2.845 58.504 61.300 0.082 0.000 1.350 64 I CB 0.726 38.797 38.000 0.117 0.000 1.409 64 I HN -0.361 7.890 8.210 0.069 0.000 0.507 65 P HA 0.130 4.427 4.420 -0.205 0.000 0.267 65 P C -1.656 175.637 177.300 -0.012 0.000 1.328 65 P CA -0.234 62.821 63.100 -0.075 0.000 0.990 65 P CB -1.647 30.024 31.700 -0.048 0.000 1.168 66 F N 1.930 121.834 119.950 -0.076 0.000 2.661 66 F HA 0.939 5.524 4.527 -0.084 -0.108 0.347 66 F C -1.060 174.610 175.800 -0.216 0.000 1.086 66 F CA -3.153 54.775 58.000 -0.120 0.000 1.016 66 F CB 3.390 42.319 39.000 -0.119 0.000 1.368 66 F HN -0.521 7.373 8.300 -0.677 0.000 0.505 67 T N 2.107 116.667 114.554 0.009 0.000 3.170 67 T HA 0.235 4.335 4.350 -0.416 0.000 0.315 67 T C -1.268 173.048 174.700 -0.641 0.000 0.967 67 T CA -0.133 61.758 62.100 -0.349 0.000 1.024 67 T CB 2.182 70.847 68.868 -0.337 0.000 1.018 67 T HN 0.585 8.787 8.240 0.116 0.108 0.449 68 V N 6.036 125.505 119.914 -0.743 0.000 2.583 68 V HA 0.259 3.951 4.120 -0.980 -0.160 0.287 68 V C -0.583 175.021 176.094 -0.817 0.000 1.051 68 V CA -0.110 61.656 62.300 -0.890 0.000 1.010 68 V CB 0.366 31.673 31.823 -0.860 0.000 0.988 68 V HN 0.265 8.133 8.190 -0.537 0.000 0.478 69 Y N 4.756 124.937 120.300 -0.199 0.000 2.512 69 Y HA 0.299 4.794 4.550 -0.093 0.000 0.348 69 Y C -1.648 174.219 175.900 -0.056 0.000 0.990 69 Y CA -1.223 56.816 58.100 -0.102 0.000 1.033 69 Y CB 3.599 42.010 38.460 -0.082 0.000 1.259 69 Y HN 0.858 8.918 8.280 -0.194 0.103 0.461 70 V N -3.861 116.131 119.914 0.131 0.000 3.049 70 V HA 0.677 5.017 4.120 0.077 -0.173 0.309 70 V C -1.345 174.787 176.094 0.063 0.000 1.148 70 V CA -3.266 59.080 62.300 0.077 0.000 0.990 70 V CB 3.557 35.410 31.823 0.050 0.000 1.039 70 V HN -0.067 8.218 8.190 0.158 0.000 0.430 71 E N 4.213 124.440 120.200 0.044 0.000 2.463 71 E HA -0.239 4.125 4.350 0.024 0.000 0.248 71 E C 0.251 176.867 176.600 0.026 0.000 1.106 71 E CA 0.387 56.804 56.400 0.029 0.000 0.946 71 E CB 0.215 29.929 29.700 0.023 0.000 0.971 71 E HN 0.375 8.761 8.360 0.044 0.000 0.478 72 E N 0.000 120.214 120.200 0.023 0.000 2.725 72 E HA 0.000 4.364 4.350 0.023 0.000 0.291 72 E CA 0.000 56.412 56.400 0.020 0.000 0.976 72 E CB 0.000 29.709 29.700 0.015 0.000 0.812 72 E HN 0.000 8.373 8.360 0.022 0.000 0.440