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 2jpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMLLEFKQ FLYEASIDEF MGKIASCQTL EGLEELEAYY KKRVKETELK DATA SEQUENCE DTDDISVRDA LAGKRAELED SDDEVEESF 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 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.491 116.203 115.700 0.020 0.000 2.563 2 S HA 0.354 4.836 4.470 0.020 0.000 0.284 2 S C -0.889 173.765 174.600 0.090 0.000 1.331 2 S CA 0.748 58.967 58.200 0.033 0.000 1.047 2 S CB 0.502 63.715 63.200 0.022 0.000 0.859 2 S HN 0.520 8.838 8.310 0.014 0.000 0.514 3 H N 2.485 121.509 119.070 -0.076 0.000 2.990 3 H HA 0.049 4.560 4.556 -0.075 0.000 0.336 3 H C -1.672 173.528 175.328 -0.214 0.000 1.306 3 H CA -0.601 55.384 56.048 -0.105 0.000 1.118 3 H CB 1.159 30.867 29.762 -0.090 0.000 1.856 3 H HN 0.008 8.306 8.280 0.029 0.000 0.538 4 M N 2.565 121.585 119.600 -0.968 0.000 2.248 4 M HA -0.064 3.628 4.480 -1.313 0.000 0.343 4 M C 0.054 175.675 176.300 -1.131 0.000 1.243 4 M CA 0.929 55.483 55.300 -1.242 0.000 1.025 4 M CB 0.696 32.660 32.600 -1.059 0.000 1.759 4 M HN 0.061 7.501 8.290 -1.416 0.000 0.452 5 L N 3.683 124.100 121.223 -1.343 0.000 2.478 5 L HA -0.136 4.014 4.340 -0.316 0.000 0.223 5 L C 1.175 177.962 176.870 -0.138 0.000 1.140 5 L CA 1.387 55.934 54.840 -0.489 0.000 0.842 5 L CB -0.379 41.578 42.059 -0.170 0.000 0.953 5 L HN 0.211 6.993 8.230 -2.414 0.000 0.452 6 L N -5.174 115.890 121.223 -0.265 0.000 5.394 6 L HA -0.417 4.013 4.340 0.150 0.000 0.428 6 L C -0.732 176.245 176.870 0.178 0.000 0.929 6 L CA 2.070 56.947 54.840 0.060 0.000 1.462 6 L CB -0.890 41.152 42.059 -0.029 0.000 1.520 6 L HN 0.130 7.723 8.230 -0.969 0.055 0.636 7 E N -2.805 117.511 120.200 0.193 0.000 2.810 7 E HA 0.033 4.329 4.350 -0.091 0.000 0.214 7 E C -0.584 175.760 176.600 -0.426 0.000 0.980 7 E CA -0.075 56.253 56.400 -0.121 0.000 1.159 7 E CB 1.388 30.927 29.700 -0.268 0.000 1.047 7 E HN -0.379 8.052 8.360 0.335 0.130 0.484 8 F N -1.581 118.467 119.950 0.163 0.000 2.650 8 F HA 0.290 4.803 4.527 -0.023 0.000 0.320 8 F C -0.255 175.472 175.800 -0.122 0.000 1.091 8 F CA -1.146 56.895 58.000 0.069 0.000 0.962 8 F CB 1.835 40.916 39.000 0.135 0.000 1.363 8 F HN -0.656 7.967 8.300 0.539 0.000 0.482 9 K N -0.610 119.714 120.400 -0.127 0.000 2.167 9 K HA -0.112 3.774 4.320 -0.723 0.000 0.203 9 K C 1.442 177.716 176.600 -0.544 0.000 1.052 9 K CA 2.023 57.930 56.287 -0.633 0.000 0.956 9 K CB 0.175 32.058 32.500 -1.029 0.000 0.735 9 K HN 0.294 8.548 8.250 0.007 0.000 0.451 10 Q N -0.878 118.830 119.800 -0.154 0.000 2.079 10 Q HA -0.207 4.114 4.340 -0.033 0.000 0.200 10 Q C 2.148 178.186 176.000 0.062 0.000 0.974 10 Q CA 2.974 58.774 55.803 -0.006 0.000 0.840 10 Q CB -0.481 28.299 28.738 0.071 0.000 0.898 10 Q HN 0.410 8.696 8.270 0.026 0.000 0.430 11 F N -4.096 115.872 119.950 0.029 0.000 2.234 11 F HA -0.097 4.452 4.527 0.038 0.000 0.299 11 F C 1.199 177.051 175.800 0.087 0.000 1.087 11 F CA 1.852 59.877 58.000 0.041 0.000 1.340 11 F CB -1.552 37.451 39.000 0.005 0.000 1.031 11 F HN -0.177 8.330 8.300 0.344 0.000 0.500 12 L N -0.007 120.936 121.223 -0.468 0.000 2.109 12 L HA -0.332 3.954 4.340 -0.090 0.000 0.207 12 L C 1.855 178.804 176.870 0.130 0.000 1.086 12 L CA 3.487 58.231 54.840 -0.159 0.000 0.760 12 L CB -0.329 41.604 42.059 -0.211 0.000 0.910 12 L HN -0.561 7.104 8.230 -0.896 0.028 0.437 13 Y N -3.198 117.015 120.300 -0.146 0.000 2.457 13 Y HA -0.193 4.311 4.550 -0.077 0.000 0.292 13 Y C 1.704 177.585 175.900 -0.032 0.000 1.125 13 Y CA 0.095 58.149 58.100 -0.076 0.000 1.254 13 Y CB -0.314 38.106 38.460 -0.067 0.000 1.012 13 Y HN 0.065 8.387 8.280 0.184 0.068 0.555 14 E N -1.063 119.215 120.200 0.130 0.000 2.112 14 E HA -0.188 4.204 4.350 0.070 0.000 0.190 14 E C 1.813 178.458 176.600 0.075 0.000 0.979 14 E CA 1.748 58.200 56.400 0.088 0.000 0.814 14 E CB 0.441 30.200 29.700 0.098 0.000 0.762 14 E HN -0.423 8.007 8.360 0.144 0.016 0.460 15 A N -0.231 122.639 122.820 0.082 0.000 1.917 15 A HA -0.245 4.138 4.320 0.105 0.000 0.219 15 A C 2.615 180.244 177.584 0.074 0.000 1.182 15 A CA 2.820 54.908 52.037 0.086 0.000 0.633 15 A CB -1.062 17.984 19.000 0.077 0.000 0.819 15 A HN -0.501 7.615 8.150 0.089 0.088 0.448 16 S N -2.398 113.314 115.700 0.021 0.000 2.400 16 S HA -0.227 4.380 4.470 -0.035 -0.159 0.232 16 S C 0.529 175.121 174.600 -0.014 0.000 1.025 16 S CA 3.165 61.344 58.200 -0.035 0.000 0.993 16 S CB 0.523 63.651 63.200 -0.120 0.000 0.808 16 S HN -0.537 7.754 8.310 0.011 0.026 0.478 17 I N -4.530 116.057 120.570 0.027 0.000 4.390 17 I HA 0.118 4.318 4.170 0.050 0.000 0.334 17 I C -0.942 175.225 176.117 0.082 0.000 1.379 17 I CA -2.246 59.077 61.300 0.038 0.000 1.197 17 I CB 1.265 39.256 38.000 -0.015 0.000 1.396 17 I HN -0.745 7.442 8.210 0.028 0.040 0.511 18 D N 0.383 120.844 120.400 0.101 0.000 2.144 18 D HA -0.199 4.483 4.640 0.071 0.000 0.200 18 D C 0.769 177.123 176.300 0.091 0.000 0.978 18 D CA 2.866 56.920 54.000 0.090 0.000 0.833 18 D CB 0.828 41.685 40.800 0.095 0.000 0.961 18 D HN -0.517 7.920 8.370 0.112 0.000 0.470 19 E N -4.839 115.435 120.200 0.123 0.000 2.505 19 E HA 0.008 4.399 4.350 0.070 0.000 0.212 19 E C 0.825 177.507 176.600 0.137 0.000 0.825 19 E CA 0.328 56.786 56.400 0.097 0.000 1.333 19 E CB 0.103 29.836 29.700 0.055 0.000 1.319 19 E HN 0.022 8.482 8.360 0.168 0.000 0.658 20 F N 4.681 124.662 119.950 0.051 0.000 2.102 20 F HA -0.267 4.318 4.527 0.096 0.000 0.298 20 F C 0.950 176.764 175.800 0.024 0.000 1.105 20 F CA 3.134 61.174 58.000 0.068 0.000 1.239 20 F CB -0.143 38.906 39.000 0.083 0.000 0.991 20 F HN 0.022 8.536 8.300 0.356 0.000 0.474 21 M N -3.389 116.380 119.600 0.283 0.000 2.202 21 M HA -0.336 4.218 4.480 0.124 0.000 0.262 21 M C 2.474 178.830 176.300 0.094 0.000 1.063 21 M CA 3.017 58.398 55.300 0.135 0.000 1.097 21 M CB -1.502 31.136 32.600 0.064 0.000 1.382 21 M HN 0.239 8.687 8.290 0.262 0.000 0.413 22 G N -2.439 106.412 108.800 0.085 0.000 2.403 22 G HA2 -0.281 3.700 3.960 0.035 0.000 0.216 22 G HA3 -0.281 3.701 3.960 0.037 0.000 0.216 22 G C 0.348 175.266 174.900 0.029 0.000 1.154 22 G CA 1.574 46.701 45.100 0.045 0.000 0.784 22 G HN -0.071 8.137 8.290 0.111 0.149 0.538 23 K N 2.423 122.839 120.400 0.026 0.000 2.057 23 K HA -0.251 4.038 4.320 -0.052 0.000 0.206 23 K C 1.944 178.539 176.600 -0.009 0.000 1.050 23 K CA 2.771 59.034 56.287 -0.039 0.000 0.935 23 K CB -0.108 32.303 32.500 -0.147 0.000 0.715 23 K HN -0.181 7.923 8.250 0.079 0.194 0.439 24 I N -4.843 115.765 120.570 0.063 0.000 2.252 24 I HA -0.389 3.807 4.170 0.043 0.000 0.245 24 I C 1.596 177.733 176.117 0.032 0.000 1.102 24 I CA 2.915 64.253 61.300 0.063 0.000 1.385 24 I CB -0.443 37.622 38.000 0.108 0.000 1.064 24 I HN 0.098 8.385 8.210 0.128 0.000 0.414 25 A N -1.287 121.552 122.820 0.032 0.000 2.070 25 A HA -0.281 4.046 4.320 0.012 0.000 0.220 25 A C 1.421 179.009 177.584 0.007 0.000 1.159 25 A CA 2.680 54.726 52.037 0.016 0.000 0.656 25 A CB -0.673 18.337 19.000 0.017 0.000 0.800 25 A HN 0.098 8.107 8.150 0.048 0.169 0.453 26 S N -2.457 113.245 115.700 0.003 0.000 2.572 26 S HA 0.115 4.582 4.470 -0.005 0.000 0.228 26 S C 0.851 175.443 174.600 -0.014 0.000 0.963 26 S CA -1.002 57.193 58.200 -0.007 0.000 0.939 26 S CB -0.859 62.334 63.200 -0.013 0.000 0.804 26 S HN -0.056 8.132 8.310 0.007 0.126 0.480 27 C N 0.912 120.207 119.300 -0.009 0.000 2.432 27 C HA -0.040 4.460 4.460 -0.028 -0.057 0.282 27 C C 0.832 175.814 174.990 -0.014 0.000 1.388 27 C CA 1.542 60.551 59.018 -0.014 0.000 1.777 27 C CB 1.457 29.196 27.740 -0.002 0.000 1.882 27 C HN -0.351 7.712 8.230 -0.000 0.167 0.520 28 Q N -4.879 114.916 119.800 -0.009 0.000 2.224 28 Q HA -0.370 3.967 4.340 -0.005 0.000 0.189 28 Q C -1.904 174.092 176.000 -0.006 0.000 0.639 28 Q CA 1.311 57.110 55.803 -0.008 0.000 1.436 28 Q CB -1.177 27.555 28.738 -0.010 0.000 1.626 28 Q HN 0.643 8.875 8.270 -0.006 0.034 0.768 29 T N -8.843 105.707 114.554 -0.006 0.000 3.041 29 T HA 0.269 4.672 4.350 -0.006 -0.057 0.321 29 T C -1.168 173.531 174.700 -0.002 0.000 1.184 29 T CA -2.117 59.979 62.100 -0.006 0.000 1.050 29 T CB 3.301 72.164 68.868 -0.009 0.000 1.159 29 T HN -1.015 7.114 8.240 -0.006 0.107 0.469 30 L N 5.072 126.294 121.223 -0.002 0.000 2.093 30 L HA -0.163 4.181 4.340 0.006 0.000 0.208 30 L C 0.797 177.670 176.870 0.006 0.000 1.085 30 L CA 3.562 58.403 54.840 0.003 0.000 0.755 30 L CB 0.621 42.681 42.059 0.001 0.000 0.904 30 L HN 0.793 9.356 8.230 -0.005 -0.336 0.435 31 E N -0.656 119.544 120.200 0.000 0.000 2.118 31 E HA -0.394 3.959 4.350 0.005 0.000 0.195 31 E C 2.262 178.866 176.600 0.006 0.000 0.992 31 E CA 3.108 59.509 56.400 0.001 0.000 0.804 31 E CB -0.419 29.275 29.700 -0.009 0.000 0.741 31 E HN -0.465 8.294 8.360 -0.005 -0.402 0.458 32 G N -1.578 107.223 108.800 0.001 0.000 2.394 32 G HA2 -0.212 3.749 3.960 0.001 0.000 0.215 32 G HA3 -0.212 3.742 3.960 -0.011 0.000 0.215 32 G C 0.990 175.899 174.900 0.015 0.000 1.165 32 G CA 1.366 46.466 45.100 0.000 0.000 0.784 32 G HN 0.017 8.186 8.290 -0.002 0.120 0.535 33 L N 1.798 123.033 121.223 0.020 0.000 2.079 33 L HA -0.274 4.092 4.340 0.043 0.000 0.210 33 L C 2.073 178.980 176.870 0.062 0.000 1.081 33 L CA 2.722 57.585 54.840 0.037 0.000 0.752 33 L CB -0.350 41.724 42.059 0.024 0.000 0.896 33 L HN 0.097 8.156 8.230 0.011 0.177 0.433 34 E N -2.025 118.206 120.200 0.052 0.000 2.153 34 E HA -0.323 4.070 4.350 0.071 0.000 0.194 34 E C 2.650 179.300 176.600 0.084 0.000 0.988 34 E CA 3.421 59.859 56.400 0.063 0.000 0.811 34 E CB -0.682 29.042 29.700 0.040 0.000 0.746 34 E HN 0.538 8.806 8.360 0.035 0.113 0.466 35 E N -0.035 120.208 120.200 0.072 0.000 2.107 35 E HA -0.185 4.218 4.350 0.090 0.000 0.191 35 E C 2.623 179.313 176.600 0.151 0.000 0.982 35 E CA 2.572 59.023 56.400 0.085 0.000 0.809 35 E CB -0.202 29.522 29.700 0.040 0.000 0.756 35 E HN -0.771 7.460 8.360 0.053 0.161 0.459 36 L N -0.571 120.741 121.223 0.148 0.000 2.083 36 L HA -0.361 4.187 4.340 0.347 0.000 0.209 36 L C 2.234 179.331 176.870 0.379 0.000 1.083 36 L CA 3.436 58.440 54.840 0.273 0.000 0.752 36 L CB -0.590 41.563 42.059 0.156 0.000 0.899 36 L HN 0.790 8.957 8.230 0.087 0.115 0.433 37 E N -0.640 119.711 120.200 0.252 0.000 2.106 37 E HA -0.302 4.229 4.350 0.302 0.000 0.192 37 E C 2.167 178.945 176.600 0.296 0.000 0.984 37 E CA 3.163 59.727 56.400 0.274 0.000 0.806 37 E CB -0.027 29.776 29.700 0.171 0.000 0.750 37 E HN 0.390 8.665 8.360 0.175 0.191 0.458 38 A N -0.489 122.454 122.820 0.206 0.000 1.898 38 A HA -0.210 4.183 4.320 0.122 0.000 0.216 38 A C 1.752 179.437 177.584 0.169 0.000 1.181 38 A CA 2.998 55.127 52.037 0.154 0.000 0.620 38 A CB -0.802 18.267 19.000 0.115 0.000 0.819 38 A HN -0.032 8.115 8.150 0.179 0.111 0.442 39 Y N -0.083 120.295 120.300 0.130 0.000 2.274 39 Y HA -0.451 4.147 4.550 0.080 0.000 0.290 39 Y C 1.166 177.208 175.900 0.236 0.000 1.145 39 Y CA 2.992 61.164 58.100 0.120 0.000 1.203 39 Y CB -0.222 38.264 38.460 0.043 0.000 0.984 39 Y HN 0.149 8.462 8.280 0.346 0.175 0.533 40 Y N 0.926 121.056 120.300 -0.283 0.000 2.097 40 Y HA -0.520 3.930 4.550 -0.166 0.000 0.282 40 Y C 1.369 177.190 175.900 -0.132 0.000 1.152 40 Y CA 3.285 61.305 58.100 -0.135 0.000 1.136 40 Y CB 0.019 38.539 38.460 0.100 0.000 0.975 40 Y HN 0.377 8.733 8.280 0.310 0.110 0.498 41 K N -2.893 117.413 120.400 -0.157 0.000 2.148 41 K HA -0.364 3.680 4.320 -0.460 0.000 0.204 41 K C 2.596 179.104 176.600 -0.153 0.000 1.050 41 K CA 2.629 58.765 56.287 -0.252 0.000 0.942 41 K CB -0.565 31.856 32.500 -0.131 0.000 0.724 41 K HN -0.324 7.925 8.250 0.090 0.055 0.446 42 K N -1.288 119.064 120.400 -0.079 0.000 2.057 42 K HA -0.268 4.035 4.320 -0.029 0.000 0.207 42 K C 2.458 179.021 176.600 -0.063 0.000 1.049 42 K CA 2.249 58.512 56.287 -0.040 0.000 0.931 42 K CB -0.376 32.141 32.500 0.028 0.000 0.714 42 K HN 0.237 8.357 8.250 -0.043 0.104 0.440 43 R N -1.325 119.102 120.500 -0.121 0.000 2.066 43 R HA -0.156 4.164 4.340 -0.034 0.000 0.232 43 R C 2.572 178.820 176.300 -0.088 0.000 1.131 43 R CA 2.843 58.884 56.100 -0.099 0.000 0.955 43 R CB 0.465 30.657 30.300 -0.181 0.000 0.851 43 R HN -0.231 7.925 8.270 -0.190 0.000 0.432 44 V N -5.878 113.947 119.914 -0.147 0.000 3.573 44 V HA -0.201 3.867 4.120 -0.086 0.000 0.270 44 V C -0.269 175.764 176.094 -0.102 0.000 1.221 44 V CA 1.899 64.117 62.300 -0.137 0.000 1.163 44 V CB 0.093 31.778 31.823 -0.230 0.000 0.847 44 V HN -0.468 7.594 8.190 -0.214 0.000 0.468 45 K N -2.541 117.807 120.400 -0.087 0.000 2.186 45 K HA -0.193 4.094 4.320 -0.055 0.000 0.202 45 K C 0.896 177.479 176.600 -0.029 0.000 1.052 45 K CA 2.000 58.254 56.287 -0.056 0.000 0.965 45 K CB -0.351 32.116 32.500 -0.055 0.000 0.746 45 K HN -0.556 7.579 8.250 -0.099 0.056 0.457 46 E N -1.282 118.906 120.200 -0.020 0.000 2.418 46 E HA -0.068 4.285 4.350 0.006 0.000 0.197 46 E C -0.041 176.567 176.600 0.013 0.000 1.026 46 E CA 0.918 57.319 56.400 0.002 0.000 0.862 46 E CB 0.437 30.144 29.700 0.012 0.000 0.799 46 E HN -0.227 7.995 8.360 -0.033 0.117 0.518 47 T N -2.831 111.725 114.554 0.004 0.000 2.570 47 T HA 0.107 4.471 4.350 0.022 0.000 0.239 47 T C -1.853 172.843 174.700 -0.006 0.000 0.829 47 T CA -1.667 60.441 62.100 0.013 0.000 1.264 47 T CB 0.775 69.663 68.868 0.033 0.000 1.546 47 T HN -0.730 7.429 8.240 -0.015 0.072 0.465 48 E N -0.988 119.208 120.200 -0.007 0.000 2.475 48 E HA 0.101 4.437 4.350 -0.024 0.000 0.205 48 E C -0.287 176.291 176.600 -0.036 0.000 0.822 48 E CA -0.161 56.229 56.400 -0.018 0.000 1.240 48 E CB 1.543 31.242 29.700 -0.002 0.000 1.222 48 E HN 0.119 8.483 8.360 0.006 0.000 0.581 49 L N -2.145 119.057 121.223 -0.035 0.000 4.839 49 L HA -0.490 3.820 4.340 -0.050 0.000 0.445 49 L C -1.189 175.637 176.870 -0.075 0.000 1.101 49 L CA 1.211 56.016 54.840 -0.058 0.000 0.952 49 L CB -2.010 40.003 42.059 -0.076 0.000 1.871 49 L HN -0.032 8.188 8.230 -0.017 0.000 0.893 50 K N -3.070 117.300 120.400 -0.049 0.000 2.402 50 K HA -0.439 3.871 4.320 -0.016 0.000 0.294 50 K C -0.186 176.369 176.600 -0.075 0.000 1.526 50 K CA 1.804 58.065 56.287 -0.042 0.000 0.866 50 K CB -1.230 31.272 32.500 0.003 0.000 0.934 50 K HN -0.340 7.769 8.250 -0.032 0.122 0.920 51 D N -2.597 117.756 120.400 -0.078 0.000 2.097 51 D HA -0.238 4.355 4.640 -0.078 0.000 0.195 51 D C 1.463 177.662 176.300 -0.168 0.000 0.989 51 D CA 2.765 56.703 54.000 -0.102 0.000 0.827 51 D CB -0.247 40.510 40.800 -0.072 0.000 0.966 51 D HN 0.479 8.817 8.370 -0.052 0.000 0.456 52 T N 1.700 116.074 114.554 -0.301 0.000 2.684 52 T HA -0.365 3.798 4.350 -0.313 0.000 0.267 52 T C 1.599 176.141 174.700 -0.265 0.000 1.036 52 T CA 4.684 66.555 62.100 -0.383 0.000 1.148 52 T CB -0.410 67.994 68.868 -0.774 0.000 0.863 52 T HN -0.326 7.696 8.240 -0.365 0.000 0.436 53 D N 0.377 120.636 120.400 -0.235 0.000 2.117 53 D HA -0.327 4.189 4.640 -0.207 0.000 0.197 53 D C 1.662 177.857 176.300 -0.175 0.000 0.987 53 D CA 3.681 57.561 54.000 -0.200 0.000 0.829 53 D CB -0.198 40.498 40.800 -0.173 0.000 0.961 53 D HN -0.585 7.643 8.370 -0.237 0.000 0.460 54 D N -0.548 119.786 120.400 -0.109 0.000 2.097 54 D HA -0.201 4.497 4.640 0.096 0.000 0.197 54 D C 2.541 178.808 176.300 -0.055 0.000 0.984 54 D CA 3.177 57.167 54.000 -0.018 0.000 0.826 54 D CB 0.051 40.844 40.800 -0.012 0.000 0.973 54 D HN -0.727 7.559 8.370 -0.120 0.012 0.460 55 I N -1.431 119.090 120.570 -0.082 0.000 2.202 55 I HA -0.476 3.658 4.170 -0.060 0.000 0.242 55 I C 2.179 178.233 176.117 -0.104 0.000 1.091 55 I CA 3.981 65.233 61.300 -0.081 0.000 1.368 55 I CB -0.414 37.542 38.000 -0.073 0.000 1.058 55 I HN -0.508 7.616 8.210 -0.103 0.024 0.410 56 S N -0.177 115.448 115.700 -0.126 0.000 2.356 56 S HA -0.283 4.131 4.470 -0.093 0.000 0.223 56 S C 1.863 176.382 174.600 -0.134 0.000 1.032 56 S CA 4.114 62.243 58.200 -0.118 0.000 1.005 56 S CB -0.096 63.030 63.200 -0.122 0.000 0.867 56 S HN -0.525 7.701 8.310 -0.140 0.000 0.449 57 V N 0.853 120.647 119.914 -0.199 0.000 2.307 57 V HA -0.336 3.673 4.120 -0.186 0.000 0.245 57 V C 1.315 177.231 176.094 -0.297 0.000 1.045 57 V CA 3.359 65.493 62.300 -0.276 0.000 1.024 57 V CB 0.107 31.629 31.823 -0.502 0.000 0.651 57 V HN 0.072 8.135 8.190 -0.212 0.000 0.449 58 R N -0.361 119.959 120.500 -0.301 0.000 2.075 58 R HA -0.340 3.752 4.340 -0.414 0.000 0.232 58 R C 1.743 177.955 176.300 -0.147 0.000 1.126 58 R CA 2.645 58.585 56.100 -0.267 0.000 0.963 58 R CB -0.846 29.376 30.300 -0.131 0.000 0.858 58 R HN -0.159 7.847 8.270 -0.273 0.100 0.435 59 D N -1.839 118.497 120.400 -0.108 0.000 2.218 59 D HA -0.186 4.420 4.640 -0.057 0.000 0.204 59 D C 0.938 177.201 176.300 -0.062 0.000 0.976 59 D CA 2.987 56.946 54.000 -0.069 0.000 0.853 59 D CB -0.090 40.676 40.800 -0.057 0.000 0.939 59 D HN -0.039 8.156 8.370 -0.115 0.106 0.481 60 A N -1.641 121.136 122.820 -0.073 0.000 1.897 60 A HA -0.179 4.118 4.320 -0.038 0.000 0.215 60 A C 1.851 179.405 177.584 -0.050 0.000 1.181 60 A CA 2.500 54.505 52.037 -0.054 0.000 0.620 60 A CB -0.199 18.771 19.000 -0.050 0.000 0.821 60 A HN -0.712 7.182 8.150 -0.102 0.194 0.443 61 L N -0.800 120.373 121.223 -0.083 0.000 2.005 61 L HA -0.412 3.910 4.340 -0.030 0.000 0.207 61 L C 1.682 178.520 176.870 -0.054 0.000 1.072 61 L CA 3.541 58.337 54.840 -0.074 0.000 0.744 61 L CB 0.114 42.064 42.059 -0.182 0.000 0.895 61 L HN 0.480 8.462 8.230 -0.129 0.171 0.433 62 A N -2.440 120.341 122.820 -0.065 0.000 1.972 62 A HA -0.367 3.939 4.320 -0.023 0.000 0.219 62 A C 1.817 179.385 177.584 -0.026 0.000 1.169 62 A CA 2.977 54.993 52.037 -0.035 0.000 0.635 62 A CB -1.017 17.964 19.000 -0.032 0.000 0.810 62 A HN 0.750 8.725 8.150 -0.099 0.115 0.446 63 G N -1.685 107.096 108.800 -0.032 0.000 2.514 63 G HA2 -0.400 3.529 3.960 -0.021 0.000 0.217 63 G HA3 -0.400 3.597 3.960 -0.026 -0.053 0.217 63 G C 1.115 176.006 174.900 -0.015 0.000 1.198 63 G CA 1.960 47.046 45.100 -0.023 0.000 0.780 63 G HN -0.200 7.920 8.290 -0.044 0.144 0.565 64 K N 0.690 121.081 120.400 -0.014 0.000 2.148 64 K HA -0.200 4.117 4.320 -0.006 0.000 0.204 64 K C 1.893 178.490 176.600 -0.005 0.000 1.050 64 K CA 1.979 58.262 56.287 -0.007 0.000 0.942 64 K CB -0.000 32.498 32.500 -0.002 0.000 0.724 64 K HN -0.114 8.018 8.250 -0.019 0.106 0.446 65 R N -1.053 119.443 120.500 -0.006 0.000 2.083 65 R HA -0.468 3.873 4.340 0.002 0.000 0.237 65 R C 1.778 178.077 176.300 -0.002 0.000 1.137 65 R CA 3.964 60.063 56.100 -0.002 0.000 0.951 65 R CB -0.239 30.061 30.300 -0.001 0.000 0.851 65 R HN 0.125 8.202 8.270 -0.011 0.186 0.434 66 A N -3.085 119.733 122.820 -0.004 0.000 1.940 66 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 66 A C 2.302 179.884 177.584 -0.003 0.000 1.176 66 A CA 3.067 55.102 52.037 -0.003 0.000 0.631 66 A CB -0.772 18.225 19.000 -0.005 0.000 0.814 66 A HN -0.410 7.724 8.150 -0.006 0.012 0.446 67 E N -1.276 118.922 120.200 -0.003 0.000 2.047 67 E HA -0.269 4.079 4.350 -0.003 0.000 0.191 67 E C 2.678 179.276 176.600 -0.002 0.000 0.987 67 E CA 2.470 58.868 56.400 -0.003 0.000 0.799 67 E CB -0.303 29.395 29.700 -0.003 0.000 0.752 67 E HN -0.478 7.705 8.360 -0.004 0.174 0.449 68 L N -0.430 120.792 121.223 -0.002 0.000 2.141 68 L HA -0.323 4.016 4.340 -0.002 0.000 0.209 68 L C 1.914 178.782 176.870 -0.003 0.000 1.094 68 L CA 2.629 57.468 54.840 -0.002 0.000 0.763 68 L CB -0.130 41.928 42.059 -0.000 0.000 0.908 68 L HN 0.066 8.151 8.230 -0.002 0.144 0.437 69 E N -2.221 117.977 120.200 -0.002 0.000 2.158 69 E HA -0.300 4.048 4.350 -0.004 0.000 0.191 69 E C 2.697 179.295 176.600 -0.003 0.000 0.982 69 E CA 2.560 58.958 56.400 -0.003 0.000 0.823 69 E CB -0.179 29.521 29.700 -0.001 0.000 0.766 69 E HN -0.053 8.289 8.360 -0.002 0.018 0.468 70 D N -0.866 119.532 120.400 -0.003 0.000 2.219 70 D HA -0.118 4.521 4.640 -0.002 0.000 0.205 70 D C 0.872 177.171 176.300 -0.002 0.000 0.970 70 D CA 2.326 56.324 54.000 -0.002 0.000 0.851 70 D CB 0.041 40.840 40.800 -0.002 0.000 0.943 70 D HN -0.473 7.758 8.370 -0.002 0.137 0.488 71 S N -2.882 112.817 115.700 -0.003 0.000 2.679 71 S HA 0.072 4.541 4.470 -0.002 0.000 0.233 71 S C 0.074 174.671 174.600 -0.006 0.000 0.951 71 S CA -1.008 57.190 58.200 -0.003 0.000 0.973 71 S CB 0.026 63.224 63.200 -0.002 0.000 0.778 71 S HN -0.673 7.549 8.310 -0.003 0.086 0.477 72 D N 0.790 121.185 120.400 -0.008 0.000 2.354 72 D HA -0.209 4.423 4.640 -0.013 0.000 0.216 72 D C 0.692 176.981 176.300 -0.018 0.000 0.970 72 D CA 1.612 55.605 54.000 -0.013 0.000 0.905 72 D CB 0.377 41.170 40.800 -0.012 0.000 0.903 72 D HN -0.736 7.527 8.370 -0.006 0.103 0.508 73 D N -0.510 119.883 120.400 -0.013 0.000 2.886 73 D HA -0.159 4.472 4.640 -0.015 0.000 0.226 73 D C -0.555 175.736 176.300 -0.015 0.000 1.117 73 D CA 0.957 54.950 54.000 -0.011 0.000 1.121 73 D CB -1.270 39.530 40.800 -0.000 0.000 1.186 73 D HN 0.268 8.544 8.370 -0.008 0.089 0.440 74 E N -0.824 119.357 120.200 -0.031 0.000 2.254 74 E HA 0.165 4.502 4.350 -0.022 0.000 0.258 74 E C 0.221 176.780 176.600 -0.070 0.000 1.033 74 E CA -1.738 54.640 56.400 -0.037 0.000 0.893 74 E CB 2.231 31.910 29.700 -0.035 0.000 1.204 74 E HN 0.059 8.294 8.360 -0.036 0.103 0.425 75 V N 2.187 122.063 119.914 -0.063 0.000 2.752 75 V HA -0.448 3.800 4.120 -0.060 -0.164 0.306 75 V C 1.934 177.900 176.094 -0.214 0.000 1.099 75 V CA 2.220 64.467 62.300 -0.089 0.000 1.240 75 V CB -0.439 31.360 31.823 -0.042 0.000 0.887 75 V HN 0.321 8.487 8.190 -0.039 0.000 0.499 76 E N 4.461 124.406 120.200 -0.425 0.000 5.235 76 E HA -0.538 2.698 4.350 -1.857 0.000 0.181 76 E C -0.001 176.086 176.600 -0.855 0.000 1.139 76 E CA 2.385 58.254 56.400 -0.885 0.000 1.955 76 E CB -1.406 28.050 29.700 -0.405 0.000 1.828 76 E HN 0.729 8.905 8.360 -0.307 0.000 0.385 77 E N 0.669 120.613 120.200 -0.427 0.000 2.204 77 E HA -0.206 3.997 4.350 -0.245 0.000 0.195 77 E C 1.110 177.563 176.600 -0.245 0.000 0.990 77 E CA 1.826 58.063 56.400 -0.272 0.000 0.821 77 E CB 0.509 30.120 29.700 -0.149 0.000 0.750 77 E HN 0.046 8.109 8.360 -0.315 0.108 0.477 78 S N -4.800 110.736 115.700 -0.273 0.000 2.998 78 S HA 0.036 4.480 4.470 -0.042 0.000 0.256 78 S C -0.284 174.338 174.600 0.037 0.000 0.970 78 S CA -0.448 57.692 58.200 -0.099 0.000 1.238 78 S CB 1.123 64.309 63.200 -0.024 0.000 1.170 78 S HN -0.597 7.516 8.310 -0.304 0.014 0.663 79 F N 0.000 119.950 119.950 0.000 0.000 2.286 79 F HA 0.000 4.582 4.527 -0.000 -0.055 0.279 79 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 79 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 79 F HN 0.000 7.861 8.300 -0.669 0.037 0.574