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 1fvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE AREVILAVHG MTCSACTNTI NTQLRALKGV TKCDISLVTN ECQVTYDNEV DATA SEQUENCE TADSIKEIIE DCGFDCEILR DS 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 A HA 0.000 4.175 4.320 -0.242 0.000 0.000 1 A C 0.000 177.443 177.584 -0.236 0.000 0.000 1 A CA 0.000 51.931 52.037 -0.176 0.000 0.000 1 A CB 0.000 18.928 19.000 -0.119 0.000 0.000 2 R N -2.705 117.559 120.500 -0.392 0.000 2.712 2 R HA 0.304 4.520 4.340 -0.206 0.000 0.272 2 R C -2.639 173.442 176.300 -0.365 0.000 1.032 2 R CA -1.115 54.779 56.100 -0.342 0.000 0.874 2 R CB 3.147 33.245 30.300 -0.336 0.000 1.256 2 R HN 0.887 8.833 8.270 -0.540 0.000 0.468 3 E N 0.275 120.364 120.200 -0.185 0.000 2.277 3 E HA 0.747 5.251 4.350 -0.068 -0.195 0.274 3 E C -0.966 175.624 176.600 -0.018 0.000 1.022 3 E CA -0.470 55.880 56.400 -0.083 0.000 0.853 3 E CB 1.534 31.211 29.700 -0.039 0.000 1.086 3 E HN 0.204 8.479 8.360 -0.143 0.000 0.397 4 V N 1.192 121.157 119.914 0.085 0.000 2.789 4 V HA 0.336 4.583 4.120 0.091 -0.073 0.311 4 V C -2.326 173.815 176.094 0.078 0.000 1.073 4 V CA -2.430 59.946 62.300 0.127 0.000 0.921 4 V CB 3.602 35.585 31.823 0.266 0.000 1.009 4 V HN 0.689 8.937 8.190 0.095 0.000 0.426 5 I N 6.262 126.862 120.570 0.051 0.000 2.331 5 I HA 0.429 4.781 4.170 0.020 -0.170 0.292 5 I C -1.007 175.122 176.117 0.020 0.000 0.998 5 I CA -1.337 59.979 61.300 0.026 0.000 1.267 5 I CB 0.892 38.901 38.000 0.016 0.000 1.386 5 I HN 0.869 9.109 8.210 0.051 0.000 0.476 6 L N 6.731 127.954 121.223 0.000 0.000 2.280 6 L HA 0.494 4.974 4.340 -0.007 -0.145 0.287 6 L C -0.841 175.991 176.870 -0.063 0.000 1.023 6 L CA -2.054 52.774 54.840 -0.020 0.000 0.819 6 L CB -0.388 41.660 42.059 -0.019 0.000 1.212 6 L HN 0.848 9.074 8.230 -0.005 0.000 0.420 7 A N 6.411 129.191 122.820 -0.067 0.000 2.454 7 A HA 0.070 4.401 4.320 -0.148 -0.100 0.260 7 A C -1.906 175.439 177.584 -0.398 0.000 1.106 7 A CA -0.101 51.841 52.037 -0.158 0.000 0.780 7 A CB 0.663 19.668 19.000 0.008 0.000 1.044 7 A HN 1.124 9.258 8.150 -0.028 0.000 0.498 8 V N 4.837 124.384 119.914 -0.612 0.000 2.531 8 V HA 0.330 4.212 4.120 -0.397 0.000 0.301 8 V C -1.095 174.552 176.094 -0.745 0.000 1.034 8 V CA -0.920 61.061 62.300 -0.532 0.000 0.865 8 V CB 2.624 34.283 31.823 -0.274 0.000 0.995 8 V HN 0.354 8.117 8.190 -0.523 0.113 0.424 9 H N 4.458 123.511 119.070 -0.029 0.000 2.768 9 H HA 0.380 4.903 4.556 -0.054 0.000 0.371 9 H C -0.234 175.090 175.328 -0.007 0.000 1.151 9 H CA -1.170 54.862 56.048 -0.027 0.000 1.165 9 H CB 3.359 33.123 29.762 0.003 0.000 1.722 9 H HN 0.924 8.962 8.280 -0.219 0.111 0.543 10 G N 0.833 109.688 108.800 0.091 0.000 3.047 10 G HA2 -0.364 3.662 3.960 0.110 0.000 0.203 10 G HA3 -0.364 3.720 3.960 0.207 0.000 0.203 10 G C -0.641 174.244 174.900 -0.025 0.000 1.444 10 G CA 0.117 45.276 45.100 0.099 0.000 1.020 10 G HN 0.396 8.744 8.290 0.096 0.000 0.563 11 M N -0.064 119.318 119.600 -0.362 0.000 2.245 11 M HA -0.164 4.100 4.480 -0.360 0.000 0.335 11 M C 0.169 176.336 176.300 -0.222 0.000 1.155 11 M CA 0.997 55.978 55.300 -0.531 0.000 1.055 11 M CB -0.452 31.489 32.600 -1.098 0.000 1.670 11 M HN -0.390 7.576 8.290 -0.541 0.000 0.447 12 T N 1.030 115.508 114.554 -0.126 0.000 3.594 12 T HA 0.071 4.374 4.350 -0.078 0.000 0.315 12 T C -1.670 173.002 174.700 -0.046 0.000 0.912 12 T CA -0.440 61.619 62.100 -0.068 0.000 0.985 12 T CB 0.803 69.655 68.868 -0.027 0.000 1.201 12 T HN 0.264 8.447 8.240 -0.095 0.000 0.569 13 C N -1.730 117.539 119.300 -0.051 0.000 3.171 13 C HA 0.367 4.814 4.460 -0.020 0.000 0.308 13 C C 0.760 175.736 174.990 -0.023 0.000 1.334 13 C CA -2.132 56.873 59.018 -0.022 0.000 1.473 13 C CB 3.100 30.843 27.740 0.005 0.000 1.866 13 C HN -0.581 7.598 8.230 -0.085 0.000 0.465 14 S N 3.159 118.854 115.700 -0.009 0.000 2.365 14 S HA -0.380 4.083 4.470 -0.012 0.000 0.225 14 S C 1.956 176.562 174.600 0.009 0.000 1.039 14 S CA 3.602 61.800 58.200 -0.004 0.000 1.033 14 S CB -0.436 62.764 63.200 0.001 0.000 0.887 14 S HN 0.492 8.799 8.310 -0.006 0.000 0.447 15 A N 1.819 124.653 122.820 0.023 0.000 1.908 15 A HA -0.250 4.091 4.320 0.036 0.000 0.218 15 A C 1.994 179.621 177.584 0.071 0.000 1.181 15 A CA 3.104 55.166 52.037 0.043 0.000 0.627 15 A CB -1.022 18.006 19.000 0.047 0.000 0.818 15 A HN 0.475 8.637 8.150 0.020 0.000 0.445 16 C N -1.616 117.731 119.300 0.078 0.000 2.489 16 C HA -0.328 4.320 4.460 0.314 0.000 0.279 16 C C 2.271 177.294 174.990 0.055 0.000 1.266 16 C CA 3.867 62.975 59.018 0.151 0.000 1.707 16 C CB -1.392 26.368 27.740 0.032 0.000 2.059 16 C HN -0.174 7.952 8.230 0.040 0.128 0.481 17 T N 0.746 115.275 114.554 -0.042 0.000 2.833 17 T HA -0.449 3.856 4.350 -0.075 0.000 0.269 17 T C 1.955 176.656 174.700 0.001 0.000 1.054 17 T CA 4.158 66.228 62.100 -0.050 0.000 1.135 17 T CB -0.999 67.826 68.868 -0.072 0.000 0.869 17 T HN 0.398 8.602 8.240 -0.059 0.000 0.466 18 N N 2.392 121.103 118.700 0.017 0.000 2.062 18 N HA -0.245 4.503 4.740 0.015 0.000 0.191 18 N C 2.413 177.947 175.510 0.041 0.000 1.042 18 N CA 3.348 56.412 53.050 0.024 0.000 0.845 18 N CB -0.248 38.253 38.487 0.022 0.000 1.024 18 N HN 0.310 8.579 8.380 0.017 0.121 0.424 19 T N 3.838 118.430 114.554 0.064 0.000 2.649 19 T HA -0.458 3.927 4.350 0.058 0.000 0.268 19 T C 2.020 176.776 174.700 0.093 0.000 1.036 19 T CA 5.028 67.177 62.100 0.083 0.000 1.157 19 T CB -0.201 68.741 68.868 0.124 0.000 0.861 19 T HN 0.086 8.257 8.240 0.069 0.110 0.445 20 I N 0.748 121.385 120.570 0.112 0.000 2.072 20 I HA -0.486 3.765 4.170 0.134 0.000 0.235 20 I C 1.635 177.785 176.117 0.055 0.000 1.058 20 I CA 4.226 65.589 61.300 0.104 0.000 1.320 20 I CB 0.043 38.092 38.000 0.082 0.000 1.047 20 I HN 0.181 8.242 8.210 0.103 0.211 0.397 21 N N -0.752 117.968 118.700 0.032 0.000 2.149 21 N HA -0.340 4.413 4.740 0.022 0.000 0.188 21 N C 2.191 177.715 175.510 0.024 0.000 1.019 21 N CA 2.967 56.031 53.050 0.022 0.000 0.857 21 N CB -0.256 38.238 38.487 0.012 0.000 0.997 21 N HN 0.057 8.452 8.380 0.025 0.000 0.426 22 T N 2.396 116.966 114.554 0.027 0.000 2.665 22 T HA -0.533 3.829 4.350 0.019 0.000 0.268 22 T C 2.117 176.831 174.700 0.024 0.000 1.035 22 T CA 4.611 66.726 62.100 0.024 0.000 1.151 22 T CB -0.221 68.662 68.868 0.025 0.000 0.862 22 T HN 0.293 8.537 8.240 0.030 0.014 0.438 23 Q N 0.134 119.951 119.800 0.030 0.000 2.046 23 Q HA -0.243 4.108 4.340 0.018 0.000 0.200 23 Q C 2.954 178.967 176.000 0.022 0.000 0.975 23 Q CA 2.839 58.657 55.803 0.025 0.000 0.836 23 Q CB -0.284 28.473 28.738 0.031 0.000 0.896 23 Q HN -0.255 7.924 8.270 0.039 0.114 0.428 24 L N -0.307 120.932 121.223 0.026 0.000 2.013 24 L HA -0.350 4.003 4.340 0.022 0.000 0.212 24 L C 2.668 179.553 176.870 0.025 0.000 1.073 24 L CA 2.693 57.548 54.840 0.025 0.000 0.753 24 L CB -1.593 40.484 42.059 0.029 0.000 0.890 24 L HN -0.055 8.194 8.230 0.032 0.000 0.432 25 R N -2.120 118.394 120.500 0.023 0.000 2.117 25 R HA -0.336 4.017 4.340 0.022 0.000 0.243 25 R C 0.972 177.282 176.300 0.018 0.000 1.143 25 R CA 2.424 58.536 56.100 0.020 0.000 0.968 25 R CB -0.314 29.996 30.300 0.017 0.000 0.863 25 R HN 0.069 8.353 8.270 0.023 0.000 0.444 26 A N -2.073 120.756 122.820 0.016 0.000 2.507 26 A HA 0.116 4.443 4.320 0.012 0.000 0.270 26 A C -0.052 177.538 177.584 0.010 0.000 1.318 26 A CA -0.250 51.794 52.037 0.012 0.000 0.924 26 A CB -0.374 18.632 19.000 0.010 0.000 1.061 26 A HN -0.255 7.742 8.150 0.017 0.162 0.516 27 L N -1.600 119.631 121.223 0.012 0.000 2.080 27 L HA -0.223 4.119 4.340 0.003 0.000 0.209 27 L C 1.150 178.026 176.870 0.009 0.000 1.178 27 L CA 1.620 56.464 54.840 0.008 0.000 1.430 27 L CB 0.403 42.465 42.059 0.005 0.000 1.236 27 L HN -0.447 7.723 8.230 0.016 0.070 0.736 28 K N -3.303 117.106 120.400 0.015 0.000 3.157 28 K HA 0.022 4.352 4.320 0.016 0.000 0.227 28 K C 1.464 178.082 176.600 0.030 0.000 2.067 28 K CA 0.520 56.818 56.287 0.018 0.000 1.439 28 K CB 0.561 33.068 32.500 0.012 0.000 2.372 28 K HN 0.066 8.327 8.250 0.018 0.000 0.557 29 G N 2.192 111.016 108.800 0.041 0.000 3.782 29 G HA2 0.203 4.198 3.960 0.059 0.000 0.288 29 G HA3 0.203 4.211 3.960 0.081 0.000 0.288 29 G C -2.050 172.912 174.900 0.103 0.000 1.300 29 G CA -0.374 44.768 45.100 0.069 0.000 1.261 29 G HN 0.162 8.470 8.290 0.030 0.000 0.591 30 V N 2.278 122.238 119.914 0.076 0.000 2.357 30 V HA 0.468 4.807 4.120 0.127 -0.143 0.284 30 V C 0.138 176.264 176.094 0.053 0.000 1.018 30 V CA -1.124 61.225 62.300 0.083 0.000 0.841 30 V CB 1.439 33.300 31.823 0.064 0.000 0.991 30 V HN -0.700 7.438 8.190 0.053 0.084 0.437 31 T N 7.347 121.929 114.554 0.047 0.000 2.939 31 T HA 0.034 4.397 4.350 0.022 0.000 0.254 31 T C 0.256 174.966 174.700 0.017 0.000 1.041 31 T CA 1.295 63.408 62.100 0.023 0.000 1.142 31 T CB 0.924 69.796 68.868 0.007 0.000 0.874 31 T HN 0.859 9.026 8.240 0.059 0.108 0.452 32 K N -0.222 120.190 120.400 0.021 0.000 2.533 32 K HA 0.268 4.596 4.320 0.013 0.000 0.272 32 K C -2.622 173.991 176.600 0.023 0.000 0.985 32 K CA -0.728 55.568 56.287 0.015 0.000 0.876 32 K CB 3.850 36.353 32.500 0.004 0.000 1.452 32 K HN -0.602 7.666 8.250 0.031 0.000 0.439 33 C N 1.587 120.897 119.300 0.017 0.000 2.928 33 C HA 0.459 5.089 4.460 0.023 -0.155 0.396 33 C C -2.236 172.760 174.990 0.010 0.000 1.052 33 C CA -0.461 58.569 59.018 0.019 0.000 1.251 33 C CB 1.614 29.367 27.740 0.023 0.000 1.684 33 C HN 0.441 8.678 8.230 0.012 0.000 0.501 34 D N 9.180 129.583 120.400 0.006 0.000 2.469 34 D HA 0.352 4.991 4.640 -0.002 0.000 0.251 34 D C -1.767 174.529 176.300 -0.008 0.000 1.173 34 D CA -0.642 53.357 54.000 -0.002 0.000 0.882 34 D CB 2.229 43.027 40.800 -0.002 0.000 1.129 34 D HN 0.621 8.996 8.370 0.008 0.000 0.549 35 I N 4.394 124.956 120.570 -0.014 0.000 2.577 35 I HA 0.098 4.250 4.170 -0.030 0.000 0.300 35 I C -1.011 175.087 176.117 -0.032 0.000 0.990 35 I CA -0.523 60.761 61.300 -0.028 0.000 1.283 35 I CB 1.960 39.939 38.000 -0.035 0.000 1.411 35 I HN 0.389 8.593 8.210 -0.011 0.000 0.515 36 S N 5.275 120.950 115.700 -0.042 0.000 2.672 36 S HA 0.342 4.793 4.470 -0.032 0.000 0.291 36 S C -0.500 174.069 174.600 -0.051 0.000 1.145 36 S CA -1.325 56.852 58.200 -0.038 0.000 1.013 36 S CB 1.456 64.639 63.200 -0.027 0.000 1.017 36 S HN 0.166 8.445 8.310 -0.052 0.000 0.487 37 L N 7.923 129.118 121.223 -0.048 0.000 2.610 37 L HA -0.072 4.230 4.340 -0.064 0.000 0.232 37 L C -0.044 176.807 176.870 -0.030 0.000 1.149 37 L CA 1.590 56.401 54.840 -0.049 0.000 0.872 37 L CB -0.516 41.515 42.059 -0.047 0.000 0.992 37 L HN 0.772 8.978 8.230 -0.040 0.000 0.447 38 V N -0.169 119.731 119.914 -0.023 0.000 2.326 38 V HA -0.164 3.949 4.120 -0.011 0.000 0.238 38 V C 1.379 177.469 176.094 -0.007 0.000 1.038 38 V CA 2.983 65.276 62.300 -0.013 0.000 1.032 38 V CB 0.121 31.938 31.823 -0.010 0.000 0.675 38 V HN 0.021 8.116 8.190 -0.025 0.080 0.467 39 T N -3.513 111.036 114.554 -0.009 0.000 3.023 39 T HA -0.150 4.205 4.350 0.008 0.000 0.266 39 T C 0.244 174.946 174.700 0.003 0.000 1.093 39 T CA 0.982 63.081 62.100 -0.001 0.000 1.129 39 T CB 0.768 69.634 68.868 -0.004 0.000 0.899 39 T HN -0.608 7.623 8.240 -0.015 0.000 0.491 40 N N -2.747 115.940 118.700 -0.023 0.000 2.756 40 N HA -0.470 4.302 4.740 -0.085 -0.083 0.248 40 N C -2.021 173.424 175.510 -0.108 0.000 1.062 40 N CA 0.934 53.951 53.050 -0.054 0.000 0.696 40 N CB -1.843 36.659 38.487 0.025 0.000 0.946 40 N HN -0.206 8.126 8.380 -0.032 0.029 0.548 41 E N -3.281 116.868 120.200 -0.085 0.000 2.336 41 E HA 0.690 5.092 4.350 -0.137 -0.134 0.267 41 E C -2.143 174.411 176.600 -0.077 0.000 0.906 41 E CA -2.447 53.899 56.400 -0.090 0.000 0.781 41 E CB 4.478 34.151 29.700 -0.045 0.000 1.261 41 E HN -0.688 7.634 8.360 -0.064 0.000 0.436 42 C N 1.391 120.651 119.300 -0.066 0.000 2.303 42 C HA 0.206 4.643 4.460 -0.038 0.000 0.326 42 C C -1.600 173.382 174.990 -0.013 0.000 1.285 42 C CA -1.532 57.463 59.018 -0.038 0.000 1.675 42 C CB 2.154 29.875 27.740 -0.032 0.000 2.289 42 C HN 0.756 8.838 8.230 -0.068 0.107 0.512 43 Q N 8.624 128.422 119.800 -0.004 0.000 2.257 43 Q HA 0.754 5.287 4.340 0.019 -0.181 0.255 43 Q C -1.865 174.150 176.000 0.024 0.000 0.920 43 Q CA -0.850 54.960 55.803 0.012 0.000 0.927 43 Q CB 2.936 31.677 28.738 0.005 0.000 1.229 43 Q HN 0.694 8.959 8.270 -0.008 0.000 0.433 44 V N 6.439 126.383 119.914 0.049 0.000 2.709 44 V HA 0.353 4.617 4.120 0.049 -0.115 0.308 44 V C -2.179 173.967 176.094 0.086 0.000 1.062 44 V CA -1.699 60.644 62.300 0.070 0.000 0.901 44 V CB 5.062 36.937 31.823 0.087 0.000 1.003 44 V HN 0.771 8.997 8.190 0.061 0.000 0.425 45 T N 10.768 125.356 114.554 0.057 0.000 2.743 45 T HA 0.551 5.038 4.350 -0.045 -0.165 0.292 45 T C -1.139 173.598 174.700 0.062 0.000 0.972 45 T CA -0.469 61.635 62.100 0.007 0.000 0.967 45 T CB 0.129 68.985 68.868 -0.020 0.000 0.926 45 T HN 0.764 8.922 8.240 0.052 0.113 0.459 46 Y N 5.523 125.823 120.300 -0.000 0.000 2.549 46 Y HA 0.742 5.434 4.550 0.001 -0.142 0.339 46 Y C -1.888 174.012 175.900 0.001 0.000 1.053 46 Y CA -2.889 55.212 58.100 0.000 0.000 1.105 46 Y CB 2.595 41.056 38.460 0.001 0.000 1.258 46 Y HN 0.853 8.954 8.280 -0.297 0.000 0.478 47 D N 0.735 121.239 120.400 0.174 0.000 2.306 47 D HA 0.015 4.626 4.640 -0.049 0.000 0.239 47 D C 1.945 178.369 176.300 0.206 0.000 1.105 47 D CA 0.950 54.998 54.000 0.081 0.000 0.950 47 D CB 1.637 42.471 40.800 0.057 0.000 1.036 47 D HN 0.472 8.886 8.370 0.250 0.106 0.428 48 N N -3.834 115.010 118.700 0.241 0.000 2.271 48 N HA 0.013 4.958 4.740 0.341 0.000 0.267 48 N C 0.095 175.679 175.510 0.123 0.000 0.987 48 N CA 0.445 53.627 53.050 0.220 0.000 0.824 48 N CB 1.478 40.033 38.487 0.114 0.000 1.775 48 N HN -0.264 8.225 8.380 0.181 0.000 0.728 49 E N -1.071 119.178 120.200 0.082 0.000 2.187 49 E HA -0.279 4.086 4.350 0.024 0.000 0.199 49 E C -0.632 175.967 176.600 -0.001 0.000 1.004 49 E CA 1.742 58.163 56.400 0.034 0.000 0.813 49 E CB 0.305 30.024 29.700 0.032 0.000 0.736 49 E HN -0.035 8.378 8.360 0.088 0.000 0.468 50 V N -1.503 118.405 119.914 -0.009 0.000 2.540 50 V HA 0.055 4.115 4.120 -0.099 0.000 0.302 50 V C -1.324 174.585 176.094 -0.308 0.000 1.035 50 V CA -0.716 61.528 62.300 -0.094 0.000 0.873 50 V CB 2.269 34.067 31.823 -0.043 0.000 0.992 50 V HN -0.420 7.764 8.190 0.054 0.038 0.428 51 T N 2.612 116.907 114.554 -0.432 0.000 2.910 51 T HA 0.204 3.486 4.350 -1.781 0.000 0.287 51 T C 0.807 175.189 174.700 -0.531 0.000 1.050 51 T CA -2.770 58.846 62.100 -0.807 0.000 1.011 51 T CB 2.703 71.295 68.868 -0.459 0.000 1.195 51 T HN -0.551 7.530 8.240 -0.265 0.000 0.540 52 A N 0.139 122.659 122.820 -0.500 0.000 2.042 52 A HA -0.351 3.885 4.320 -0.140 0.000 0.222 52 A C 1.952 179.462 177.584 -0.123 0.000 1.167 52 A CA 3.135 55.056 52.037 -0.193 0.000 0.649 52 A CB -0.706 18.248 19.000 -0.078 0.000 0.809 52 A HN 0.515 8.256 8.150 -0.681 0.000 0.457 53 D N -2.984 117.335 120.400 -0.135 0.000 2.077 53 D HA -0.348 4.258 4.640 -0.056 0.000 0.193 53 D C 1.885 178.141 176.300 -0.073 0.000 0.989 53 D CA 3.541 57.491 54.000 -0.083 0.000 0.831 53 D CB -0.053 40.699 40.800 -0.080 0.000 0.979 53 D HN -0.365 7.839 8.370 -0.191 0.051 0.449 54 S N -0.242 115.403 115.700 -0.092 0.000 2.348 54 S HA -0.274 4.166 4.470 -0.050 0.000 0.221 54 S C 2.042 176.609 174.600 -0.056 0.000 1.033 54 S CA 2.933 61.092 58.200 -0.068 0.000 1.010 54 S CB -0.085 63.069 63.200 -0.076 0.000 0.891 54 S HN -0.795 7.440 8.310 -0.126 0.000 0.442 55 I N 1.756 122.281 120.570 -0.074 0.000 2.118 55 I HA -0.656 3.498 4.170 -0.028 0.000 0.241 55 I C 1.050 177.155 176.117 -0.020 0.000 1.070 55 I CA 4.391 65.665 61.300 -0.044 0.000 1.327 55 I CB -0.174 37.793 38.000 -0.056 0.000 1.034 55 I HN 0.145 8.284 8.210 -0.117 0.000 0.405 56 K N 0.076 120.461 120.400 -0.025 0.000 2.032 56 K HA -0.488 3.834 4.320 0.003 0.000 0.218 56 K C 2.002 178.603 176.600 0.001 0.000 1.054 56 K CA 3.666 59.949 56.287 -0.007 0.000 0.941 56 K CB -0.414 32.080 32.500 -0.010 0.000 0.720 56 K HN 0.133 8.230 8.250 -0.044 0.126 0.449 57 E N -1.067 119.126 120.200 -0.011 0.000 2.038 57 E HA -0.400 3.946 4.350 -0.006 0.000 0.195 57 E C 2.202 178.798 176.600 -0.007 0.000 1.000 57 E CA 3.198 59.592 56.400 -0.010 0.000 0.803 57 E CB -0.083 29.606 29.700 -0.019 0.000 0.750 57 E HN -0.721 7.548 8.360 -0.023 0.077 0.448 58 I N -0.757 119.809 120.570 -0.007 0.000 2.113 58 I HA -0.456 3.708 4.170 -0.009 0.000 0.242 58 I C 2.400 178.528 176.117 0.019 0.000 1.064 58 I CA 3.527 64.827 61.300 -0.001 0.000 1.320 58 I CB -1.018 36.983 38.000 0.002 0.000 1.028 58 I HN 0.261 8.462 8.210 -0.014 0.000 0.406 59 I N -0.853 119.743 120.570 0.043 0.000 2.315 59 I HA -0.499 3.757 4.170 0.143 0.000 0.248 59 I C 2.550 178.744 176.117 0.128 0.000 1.117 59 I CA 3.790 65.153 61.300 0.105 0.000 1.404 59 I CB -0.277 37.772 38.000 0.082 0.000 1.071 59 I HN 0.242 8.468 8.210 0.027 0.000 0.419 60 E N 0.148 120.385 120.200 0.061 0.000 2.031 60 E HA -0.339 4.240 4.350 0.080 -0.181 0.193 60 E C 2.677 179.244 176.600 -0.054 0.000 0.994 60 E CA 2.790 59.210 56.400 0.032 0.000 0.800 60 E CB -0.087 29.624 29.700 0.017 0.000 0.752 60 E HN 0.109 8.306 8.360 0.038 0.186 0.447 61 D N 0.461 120.826 120.400 -0.058 0.000 2.133 61 D HA -0.251 4.334 4.640 -0.090 0.000 0.195 61 D C 2.031 178.227 176.300 -0.173 0.000 0.997 61 D CA 2.963 56.907 54.000 -0.092 0.000 0.840 61 D CB 0.044 40.810 40.800 -0.056 0.000 0.947 61 D HN 0.231 8.584 8.370 -0.027 0.000 0.452 62 C N -3.635 115.551 119.300 -0.189 0.000 2.398 62 C HA -0.306 4.024 4.460 -0.218 0.000 0.279 62 C C 0.825 175.323 174.990 -0.820 0.000 1.250 62 C CA 2.241 61.056 59.018 -0.339 0.000 1.786 62 C CB 0.429 28.105 27.740 -0.107 0.000 2.018 62 C HN -0.210 7.960 8.230 -0.089 0.006 0.494 63 G N -2.013 106.227 108.800 -0.933 0.000 2.321 63 G HA2 -0.113 3.630 3.960 -0.386 0.000 0.177 63 G HA3 -0.113 3.434 3.960 -0.689 0.000 0.177 63 G C -1.371 173.096 174.900 -0.721 0.000 1.072 63 G CA -0.395 44.256 45.100 -0.748 0.000 0.768 63 G HN 0.023 7.813 8.290 -0.576 0.154 0.481 64 F N -2.365 117.587 119.950 0.003 0.000 2.869 64 F HA 0.525 5.063 4.527 0.017 0.000 0.325 64 F C -1.935 173.874 175.800 0.015 0.000 1.184 64 F CA -1.625 56.381 58.000 0.010 0.000 0.951 64 F CB 2.046 41.046 39.000 0.001 0.000 1.421 64 F HN -0.382 7.796 8.300 -0.203 0.000 0.501 65 D N 2.046 122.598 120.400 0.254 0.000 2.414 65 D HA 0.508 5.225 4.640 0.128 0.000 0.232 65 D C -1.695 174.686 176.300 0.135 0.000 1.070 65 D CA 0.085 54.185 54.000 0.167 0.000 0.839 65 D CB 1.539 42.440 40.800 0.168 0.000 1.079 65 D HN 0.320 8.863 8.370 0.287 0.000 0.521 66 C N 1.393 120.745 119.300 0.088 0.000 3.080 66 C HA 0.864 5.419 4.460 -0.043 -0.120 0.307 66 C C -2.199 172.814 174.990 0.038 0.000 1.311 66 C CA -2.994 56.034 59.018 0.017 0.000 1.533 66 C CB 4.064 31.798 27.740 -0.010 0.000 1.970 66 C HN 0.593 8.876 8.230 0.088 0.000 0.467 67 E N -1.335 118.877 120.200 0.020 0.000 2.366 67 E HA 0.373 4.737 4.350 0.024 0.000 0.278 67 E C -1.396 175.214 176.600 0.015 0.000 0.923 67 E CA -2.002 54.415 56.400 0.029 0.000 0.761 67 E CB 4.622 34.354 29.700 0.053 0.000 1.231 67 E HN 0.386 8.733 8.360 -0.021 0.000 0.443 68 I N 5.565 126.144 120.570 0.015 0.000 2.792 68 I HA -0.215 4.100 4.170 0.017 -0.135 0.284 68 I C 0.041 176.174 176.117 0.027 0.000 1.166 68 I CA 1.751 63.062 61.300 0.018 0.000 1.375 68 I CB -0.276 37.734 38.000 0.016 0.000 1.421 68 I HN 0.482 8.700 8.210 0.014 0.000 0.544 69 L N 8.525 129.764 121.223 0.027 0.000 2.102 69 L HA 0.102 4.465 4.340 0.039 0.000 0.202 69 L C -0.494 176.395 176.870 0.031 0.000 1.076 69 L CA 1.389 56.249 54.840 0.033 0.000 0.761 69 L CB 1.287 43.366 42.059 0.034 0.000 0.921 69 L HN 0.623 8.763 8.230 0.021 0.102 0.444 70 R N -6.244 114.275 120.500 0.032 0.000 2.828 70 R HA 0.102 4.463 4.340 0.035 0.000 0.280 70 R C -2.430 173.895 176.300 0.041 0.000 1.020 70 R CA -1.265 54.855 56.100 0.034 0.000 0.855 70 R CB 1.071 31.386 30.300 0.026 0.000 1.278 70 R HN -0.613 7.677 8.270 0.033 0.000 0.495 71 D N 3.479 123.904 120.400 0.042 0.000 2.348 71 D HA -0.030 4.717 4.640 0.062 -0.069 0.259 71 D C -0.269 176.042 176.300 0.019 0.000 1.296 71 D CA 0.983 55.007 54.000 0.040 0.000 0.931 71 D CB -1.254 39.566 40.800 0.032 0.000 1.067 71 D HN 0.187 8.580 8.370 0.039 0.000 0.503 72 S N 0.000 115.712 115.700 0.019 0.000 2.498 72 S HA 0.000 4.476 4.470 0.009 0.000 0.327 72 S CA 0.000 58.203 58.200 0.005 0.000 1.107 72 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 72 S HN 0.000 8.422 8.310 0.034 -0.091 0.517