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 2grg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSSIPITEV LPRAVGSLTF DENYNLLDTS GVAKVIEKSP IAEIIRKSNA DATA SEQUENCE ELGRLGYSVY EDAQYIGHAF KKAGHFIVYF TPKNKNREGV VPPVGITN 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 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 1.360 121.735 120.400 -0.042 0.000 2.005 2 K HA 0.065 4.364 4.320 -0.035 0.000 0.206 2 K C -0.080 176.491 176.600 -0.049 0.000 1.044 2 K CA 1.040 57.294 56.287 -0.055 0.000 0.942 2 K CB 0.325 32.757 32.500 -0.114 0.000 0.727 2 K HN 0.071 8.293 8.250 -0.046 0.000 0.439 3 S N -3.008 112.660 115.700 -0.054 0.000 3.217 3 S HA -0.262 4.198 4.470 -0.017 0.000 0.857 3 S C -1.747 172.824 174.600 -0.049 0.000 1.078 3 S CA 0.443 58.622 58.200 -0.035 0.000 1.169 3 S CB 0.347 63.532 63.200 -0.024 0.000 0.822 3 S HN -0.100 8.175 8.310 -0.059 0.000 0.256 4 S N 2.648 118.338 115.700 -0.017 0.000 2.416 4 S HA 0.017 4.648 4.470 -0.059 -0.196 0.302 4 S C -0.277 174.300 174.600 -0.039 0.000 1.120 4 S CA 0.434 58.620 58.200 -0.023 0.000 1.067 4 S CB 0.580 63.807 63.200 0.045 0.000 1.057 4 S HN 0.132 8.447 8.310 0.009 0.000 0.518 5 I N 6.510 127.033 120.570 -0.077 0.000 2.396 5 I HA 0.306 4.466 4.170 -0.017 0.000 0.292 5 I C -1.233 174.928 176.117 0.074 0.000 0.999 5 I CA -3.085 58.194 61.300 -0.034 0.000 1.310 5 I CB 0.878 38.822 38.000 -0.094 0.000 1.404 5 I HN -0.326 7.800 8.210 -0.139 0.000 0.496 6 P HA 0.100 4.656 4.420 0.228 0.000 0.269 6 P C 0.357 177.745 177.300 0.146 0.000 1.215 6 P CA -0.525 62.666 63.100 0.153 0.000 0.780 6 P CB 0.692 32.427 31.700 0.057 0.000 0.898 7 I N 1.483 122.101 120.570 0.080 0.000 2.493 7 I HA -0.342 3.304 4.170 -0.873 0.000 0.254 7 I C 1.153 177.060 176.117 -0.351 0.000 1.160 7 I CA 1.535 62.538 61.300 -0.495 0.000 1.445 7 I CB 0.068 37.623 38.000 -0.742 0.000 1.086 7 I HN 0.091 8.406 8.210 0.174 0.000 0.433 8 T N -0.898 113.557 114.554 -0.165 0.000 2.849 8 T HA -0.352 3.911 4.350 -0.144 0.000 0.270 8 T C 0.862 175.495 174.700 -0.111 0.000 1.066 8 T CA 3.492 65.518 62.100 -0.123 0.000 1.130 8 T CB -0.440 68.390 68.868 -0.063 0.000 0.864 8 T HN -0.007 8.149 8.240 -0.095 0.027 0.481 9 E N -0.629 119.512 120.200 -0.098 0.000 2.132 9 E HA 0.061 4.376 4.350 -0.058 0.000 0.193 9 E C 2.126 178.670 176.600 -0.094 0.000 0.951 9 E CA 1.650 58.007 56.400 -0.071 0.000 0.843 9 E CB 0.931 30.607 29.700 -0.040 0.000 0.807 9 E HN -0.559 7.604 8.360 -0.087 0.145 0.467 10 V N 0.561 120.397 119.914 -0.130 0.000 2.427 10 V HA -0.472 3.619 4.120 -0.048 0.000 0.248 10 V C 1.809 177.779 176.094 -0.208 0.000 1.051 10 V CA 4.019 66.247 62.300 -0.120 0.000 1.048 10 V CB -0.049 31.773 31.823 -0.002 0.000 0.666 10 V HN -0.331 7.785 8.190 -0.123 0.000 0.456 11 L N 0.006 120.969 121.223 -0.434 0.000 1.956 11 L HA -0.177 3.777 4.340 -0.642 0.000 0.216 11 L C -0.107 176.697 176.870 -0.110 0.000 1.073 11 L CA 5.138 59.718 54.840 -0.433 0.000 0.762 11 L CB -2.829 38.953 42.059 -0.463 0.000 0.889 11 L HN 0.051 7.880 8.230 -0.482 0.112 0.433 12 P HA -0.149 4.274 4.420 0.006 0.000 0.219 12 P C 0.704 178.020 177.300 0.026 0.000 1.150 12 P CA 1.904 64.996 63.100 -0.012 0.000 0.814 12 P CB -0.488 31.199 31.700 -0.022 0.000 0.787 13 R N -3.532 116.983 120.500 0.025 0.000 2.276 13 R HA -0.050 4.330 4.340 0.065 0.000 0.203 13 R C -0.315 176.063 176.300 0.130 0.000 1.017 13 R CA 0.493 56.634 56.100 0.068 0.000 1.010 13 R CB 0.276 30.609 30.300 0.055 0.000 0.900 13 R HN -0.570 7.669 8.270 -0.013 0.023 0.469 14 A N -1.675 121.235 122.820 0.149 0.000 2.340 14 A HA -0.063 4.507 4.320 0.277 -0.084 0.268 14 A C -0.098 177.605 177.584 0.198 0.000 1.100 14 A CA 0.081 52.261 52.037 0.238 0.000 0.803 14 A CB 1.370 20.577 19.000 0.345 0.000 1.043 14 A HN -0.700 7.331 8.150 0.102 0.179 0.488 15 V N -6.535 113.497 119.914 0.198 0.000 3.380 15 V HA 0.356 4.538 4.120 0.103 0.000 0.307 15 V C -1.319 174.801 176.094 0.043 0.000 1.434 15 V CA -1.488 60.878 62.300 0.110 0.000 1.075 15 V CB 0.510 32.397 31.823 0.107 0.000 0.954 15 V HN 0.852 9.085 8.190 0.249 0.106 0.444 16 G N -0.162 108.715 108.800 0.128 0.000 2.720 16 G HA2 0.409 4.482 3.960 0.014 0.000 0.295 16 G HA3 0.409 4.367 3.960 -0.002 0.000 0.295 16 G C -2.770 172.275 174.900 0.241 0.000 1.437 16 G CA 0.499 45.654 45.100 0.092 0.000 0.886 16 G HN -0.582 7.785 8.290 0.230 0.061 0.509 17 S N 1.107 116.887 115.700 0.134 0.000 2.603 17 S HA 0.793 5.534 4.470 0.060 -0.235 0.274 17 S C -1.640 172.984 174.600 0.040 0.000 1.168 17 S CA -0.320 57.886 58.200 0.011 0.000 0.963 17 S CB 3.521 66.579 63.200 -0.238 0.000 1.078 17 S HN 0.871 9.097 8.310 0.052 0.115 0.477 18 L N 6.097 127.404 121.223 0.141 0.000 2.280 18 L HA 0.464 5.003 4.340 0.095 -0.143 0.287 18 L C -0.791 176.199 176.870 0.200 0.000 1.023 18 L CA -1.122 53.848 54.840 0.216 0.000 0.819 18 L CB 2.623 45.005 42.059 0.539 0.000 1.212 18 L HN 1.075 9.277 8.230 0.145 0.116 0.420 19 T N 7.524 122.109 114.554 0.052 0.000 2.727 19 T HA 0.241 4.657 4.350 0.110 0.000 0.298 19 T C -0.973 173.722 174.700 -0.008 0.000 0.942 19 T CA 1.276 63.396 62.100 0.033 0.000 0.997 19 T CB 0.008 68.829 68.868 -0.079 0.000 0.917 19 T HN 0.842 8.954 8.240 -0.032 0.109 0.487 20 F N 7.386 127.324 119.950 -0.021 0.000 2.483 20 F HA 0.445 5.092 4.527 -0.027 -0.136 0.329 20 F C -0.574 175.158 175.800 -0.114 0.000 1.064 20 F CA -0.893 57.111 58.000 0.007 0.000 0.986 20 F CB 3.626 42.734 39.000 0.181 0.000 1.218 20 F HN 1.098 9.563 8.300 0.447 0.103 0.484 21 D N -0.245 120.185 120.400 0.049 0.000 2.387 21 D HA 0.260 4.853 4.640 -0.079 0.000 0.251 21 D C 1.525 177.843 176.300 0.030 0.000 1.141 21 D CA -1.464 52.534 54.000 -0.003 0.000 0.987 21 D CB 2.781 43.574 40.800 -0.012 0.000 1.116 21 D HN 0.485 8.779 8.370 0.075 0.120 0.491 22 E N 1.407 121.523 120.200 -0.139 0.000 2.338 22 E HA -0.220 3.747 4.350 -0.638 0.000 0.197 22 E C 0.912 177.273 176.600 -0.398 0.000 1.007 22 E CA 2.350 58.518 56.400 -0.387 0.000 0.849 22 E CB -0.221 29.241 29.700 -0.396 0.000 0.774 22 E HN 0.403 8.771 8.360 0.014 0.000 0.506 23 N N -1.892 116.686 118.700 -0.203 0.000 2.370 23 N HA -0.106 4.535 4.740 -0.165 0.000 0.198 23 N C -1.008 174.538 175.510 0.059 0.000 1.156 23 N CA 0.570 53.551 53.050 -0.114 0.000 0.839 23 N CB 0.493 38.991 38.487 0.018 0.000 0.989 23 N HN -0.389 8.271 8.380 -0.087 -0.332 0.468 24 Y N -6.502 113.989 120.300 0.319 0.000 4.177 24 Y HA -0.415 4.504 4.550 0.515 -0.060 0.227 24 Y C -1.734 174.413 175.900 0.411 0.000 1.154 24 Y CA 0.318 58.650 58.100 0.387 0.000 1.887 24 Y CB -3.297 35.303 38.460 0.232 0.000 1.594 24 Y HN -0.269 7.676 8.280 -0.175 0.229 0.668 25 N N -1.276 117.614 118.700 0.316 0.000 2.426 25 N HA 0.049 4.875 4.740 0.143 0.000 0.275 25 N C -0.951 174.478 175.510 -0.135 0.000 1.019 25 N CA -0.915 52.203 53.050 0.113 0.000 0.941 25 N CB 1.115 39.627 38.487 0.042 0.000 1.123 25 N HN -0.538 7.940 8.380 0.223 0.036 0.486 26 L N 5.368 126.337 121.223 -0.423 0.000 2.513 26 L HA -0.158 3.317 4.340 -1.443 0.000 0.272 26 L C -0.699 175.921 176.870 -0.417 0.000 1.187 26 L CA 1.340 55.696 54.840 -0.807 0.000 0.895 26 L CB 0.273 41.908 42.059 -0.707 0.000 1.147 26 L HN 0.586 8.663 8.230 -0.256 0.000 0.483 27 L N 4.917 125.903 121.223 -0.394 0.000 2.435 27 L HA 0.258 4.472 4.340 -0.209 0.000 0.195 27 L C -0.154 176.592 176.870 -0.206 0.000 1.072 27 L CA 0.662 55.349 54.840 -0.255 0.000 0.833 27 L CB 1.199 43.094 42.059 -0.273 0.000 1.081 27 L HN 0.970 8.802 8.230 -0.490 0.104 0.485 28 D N -1.765 118.512 120.400 -0.204 0.000 2.738 28 D HA 0.220 4.783 4.640 -0.127 0.000 0.237 28 D C -2.056 174.166 176.300 -0.131 0.000 1.123 28 D CA -0.669 53.246 54.000 -0.140 0.000 0.856 28 D CB 3.463 44.202 40.800 -0.103 0.000 1.552 28 D HN -0.376 7.851 8.370 -0.238 0.000 0.480 29 T N 5.707 120.196 114.554 -0.108 0.000 2.815 29 T HA 0.457 4.763 4.350 -0.073 0.000 0.289 29 T C -1.342 173.313 174.700 -0.076 0.000 1.000 29 T CA -0.449 61.596 62.100 -0.092 0.000 0.958 29 T CB 1.763 70.565 68.868 -0.109 0.000 0.944 29 T HN 0.214 8.393 8.240 -0.101 0.000 0.442 30 S N 6.393 122.056 115.700 -0.062 0.000 2.548 30 S HA 0.327 4.763 4.470 -0.056 0.000 0.286 30 S C -0.859 173.706 174.600 -0.058 0.000 1.098 30 S CA -0.657 57.511 58.200 -0.052 0.000 0.930 30 S CB 3.192 66.373 63.200 -0.033 0.000 1.070 30 S HN 0.559 8.840 8.310 -0.049 0.000 0.480 31 G N 2.860 111.624 108.800 -0.060 0.000 2.553 31 G HA2 -0.389 3.537 3.960 -0.056 0.000 0.242 31 G HA3 -0.389 3.654 3.960 -0.051 -0.114 0.242 31 G C 0.768 175.577 174.900 -0.151 0.000 1.277 31 G CA 0.504 45.559 45.100 -0.075 0.000 0.910 31 G HN 0.175 8.434 8.290 -0.051 0.000 0.576 32 V N 2.692 122.467 119.914 -0.231 0.000 2.867 32 V HA -0.364 3.584 4.120 -0.286 0.000 0.260 32 V C 1.334 177.156 176.094 -0.453 0.000 1.099 32 V CA 2.742 64.812 62.300 -0.383 0.000 1.122 32 V CB -1.025 30.360 31.823 -0.730 0.000 0.708 32 V HN 0.244 8.202 8.190 -0.196 0.114 0.490 33 A N -1.854 120.695 122.820 -0.452 0.000 2.178 33 A HA -0.305 3.379 4.320 -1.060 0.000 0.218 33 A C 0.378 177.743 177.584 -0.364 0.000 1.157 33 A CA 2.126 53.801 52.037 -0.604 0.000 0.689 33 A CB -0.806 17.979 19.000 -0.359 0.000 0.787 33 A HN -0.567 7.334 8.150 -0.310 0.062 0.465 34 K N -4.419 115.833 120.400 -0.247 0.000 2.155 34 K HA -0.217 4.011 4.320 -0.153 0.000 0.203 34 K C 1.503 178.007 176.600 -0.160 0.000 1.052 34 K CA 2.192 58.377 56.287 -0.169 0.000 0.948 34 K CB 0.369 32.796 32.500 -0.123 0.000 0.728 34 K HN -0.470 7.573 8.250 -0.237 0.065 0.448 35 V N -6.180 113.626 119.914 -0.180 0.000 3.354 35 V HA -0.019 4.044 4.120 -0.096 0.000 0.258 35 V C 0.257 176.266 176.094 -0.141 0.000 1.159 35 V CA 0.317 62.540 62.300 -0.127 0.000 1.125 35 V CB 0.520 32.290 31.823 -0.088 0.000 0.774 35 V HN -0.570 7.383 8.190 -0.221 0.104 0.464 36 I N 1.451 121.868 120.570 -0.255 0.000 2.638 36 I HA -0.197 3.887 4.170 -0.144 0.000 0.286 36 I C -0.619 175.335 176.117 -0.272 0.000 1.088 36 I CA -0.109 61.014 61.300 -0.295 0.000 1.397 36 I CB 0.417 38.053 38.000 -0.606 0.000 1.414 36 I HN -0.699 7.220 8.210 -0.335 0.089 0.566 37 E N 5.602 125.678 120.200 -0.207 0.000 2.349 37 E HA -0.050 4.242 4.350 -0.098 0.000 0.262 37 E C -0.596 175.899 176.600 -0.174 0.000 1.088 37 E CA -0.379 55.944 56.400 -0.129 0.000 0.899 37 E CB 0.742 30.432 29.700 -0.016 0.000 1.044 37 E HN 0.210 8.479 8.360 -0.151 0.000 0.420 38 K N 0.642 121.017 120.400 -0.041 0.000 2.374 38 K HA 0.117 4.473 4.320 0.060 0.000 0.202 38 K C 1.085 177.744 176.600 0.098 0.000 1.040 38 K CA 0.302 56.627 56.287 0.065 0.000 1.085 38 K CB 0.054 32.634 32.500 0.133 0.000 0.873 38 K HN 0.558 8.798 8.250 -0.017 0.000 0.539 39 S N 2.220 117.961 115.700 0.067 0.000 2.392 39 S HA -0.249 4.267 4.470 0.075 0.000 0.225 39 S C -0.384 174.270 174.600 0.089 0.000 1.041 39 S CA 3.810 62.058 58.200 0.081 0.000 1.100 39 S CB -1.591 61.657 63.200 0.080 0.000 1.029 39 S HN 0.009 8.274 8.310 0.040 0.069 0.424 40 P HA 0.260 4.713 4.420 0.055 0.000 0.261 40 P C -0.638 176.699 177.300 0.061 0.000 1.268 40 P CA 0.207 63.360 63.100 0.088 0.000 0.833 40 P CB 0.029 31.804 31.700 0.126 0.000 1.231 41 I N 0.332 120.936 120.570 0.056 0.000 2.353 41 I HA -0.417 3.759 4.170 0.009 0.000 0.248 41 I C 1.222 177.233 176.117 -0.176 0.000 1.119 41 I CA 3.458 64.737 61.300 -0.035 0.000 1.417 41 I CB -0.510 37.464 38.000 -0.043 0.000 1.078 41 I HN -0.678 7.504 8.210 0.081 0.077 0.421 42 A N -1.231 121.517 122.820 -0.120 0.000 1.902 42 A HA -0.474 3.683 4.320 -0.271 0.000 0.217 42 A C 1.473 178.910 177.584 -0.245 0.000 1.181 42 A CA 3.778 55.732 52.037 -0.139 0.000 0.623 42 A CB -0.990 18.068 19.000 0.097 0.000 0.818 42 A HN 0.025 8.177 8.150 0.004 0.000 0.443 43 E N -1.977 118.119 120.200 -0.174 0.000 2.110 43 E HA -0.245 3.935 4.350 -0.284 0.000 0.193 43 E C 2.134 178.611 176.600 -0.204 0.000 0.988 43 E CA 2.517 58.796 56.400 -0.201 0.000 0.804 43 E CB -0.423 29.213 29.700 -0.106 0.000 0.745 43 E HN 0.020 8.324 8.360 -0.094 0.000 0.458 44 I N -1.064 119.417 120.570 -0.148 0.000 2.617 44 I HA -0.255 3.852 4.170 -0.106 0.000 0.256 44 I C 2.043 178.052 176.117 -0.180 0.000 1.167 44 I CA 1.866 63.096 61.300 -0.117 0.000 1.469 44 I CB -1.003 36.977 38.000 -0.035 0.000 1.098 44 I HN -0.731 7.304 8.210 -0.119 0.103 0.436 45 I N 1.201 121.622 120.570 -0.248 0.000 2.179 45 I HA -0.616 3.396 4.170 -0.262 0.000 0.242 45 I C 1.823 177.736 176.117 -0.341 0.000 1.088 45 I CA 4.655 65.779 61.300 -0.294 0.000 1.357 45 I CB -0.597 37.228 38.000 -0.291 0.000 1.051 45 I HN 0.379 8.315 8.210 -0.255 0.121 0.409 46 R N -1.665 118.599 120.500 -0.392 0.000 2.075 46 R HA -0.278 3.961 4.340 -0.168 0.000 0.232 46 R C 2.118 178.269 176.300 -0.249 0.000 1.126 46 R CA 2.995 58.888 56.100 -0.344 0.000 0.963 46 R CB -0.699 29.223 30.300 -0.631 0.000 0.858 46 R HN -0.498 7.479 8.270 -0.488 0.000 0.435 47 K N -0.221 120.031 120.400 -0.246 0.000 2.032 47 K HA -0.301 3.908 4.320 -0.185 0.000 0.209 47 K C 2.528 178.961 176.600 -0.277 0.000 1.048 47 K CA 3.240 59.398 56.287 -0.215 0.000 0.927 47 K CB -0.232 32.163 32.500 -0.175 0.000 0.712 47 K HN -0.543 7.549 8.250 -0.264 0.000 0.441 48 S N -0.466 115.055 115.700 -0.299 0.000 2.428 48 S HA -0.273 3.843 4.470 -0.590 0.000 0.230 48 S C 1.482 175.907 174.600 -0.292 0.000 1.014 48 S CA 3.558 61.537 58.200 -0.368 0.000 0.957 48 S CB -0.421 62.646 63.200 -0.222 0.000 0.784 48 S HN 0.355 8.400 8.310 -0.252 0.114 0.499 49 N N 2.375 120.909 118.700 -0.277 0.000 2.149 49 N HA -0.333 4.279 4.740 -0.214 0.000 0.188 49 N C 1.038 176.469 175.510 -0.132 0.000 1.019 49 N CA 3.055 55.968 53.050 -0.228 0.000 0.857 49 N CB -0.048 38.270 38.487 -0.282 0.000 0.997 49 N HN -0.145 7.826 8.380 -0.297 0.231 0.426 50 A N -1.889 120.843 122.820 -0.147 0.000 1.970 50 A HA -0.062 4.216 4.320 -0.070 0.000 0.216 50 A C 1.528 179.024 177.584 -0.146 0.000 1.170 50 A CA 1.944 53.913 52.037 -0.114 0.000 0.645 50 A CB -0.060 18.877 19.000 -0.105 0.000 0.816 50 A HN -0.648 7.300 8.150 -0.177 0.097 0.447 51 E N -2.848 117.208 120.200 -0.240 0.000 2.051 51 E HA -0.097 4.116 4.350 -0.229 0.000 0.189 51 E C 1.057 177.534 176.600 -0.204 0.000 0.979 51 E CA 0.930 57.151 56.400 -0.300 0.000 0.803 51 E CB 0.753 30.067 29.700 -0.645 0.000 0.761 51 E HN -0.345 7.735 8.360 -0.283 0.111 0.451 52 L N -4.524 116.587 121.223 -0.188 0.000 2.335 52 L HA 0.404 4.702 4.340 -0.069 0.000 0.268 52 L C -0.363 176.481 176.870 -0.043 0.000 1.016 52 L CA -1.248 53.533 54.840 -0.097 0.000 0.805 52 L CB 1.297 43.297 42.059 -0.099 0.000 1.311 52 L HN -0.135 7.851 8.230 -0.223 0.110 0.456 53 G N -2.816 105.982 108.800 -0.004 0.000 2.446 53 G HA2 0.071 4.058 3.960 0.044 0.000 0.200 53 G HA3 0.071 4.053 3.960 0.035 0.000 0.200 53 G C -0.060 174.889 174.900 0.080 0.000 1.707 53 G CA 0.865 45.987 45.100 0.037 0.000 0.697 53 G HN -0.140 8.147 8.290 -0.006 0.000 0.675 54 R N 0.023 120.575 120.500 0.087 0.000 2.432 54 R HA 0.195 4.655 4.340 0.200 0.000 0.260 54 R C -1.390 175.024 176.300 0.191 0.000 0.935 54 R CA -0.177 56.013 56.100 0.150 0.000 1.080 54 R CB 0.466 30.832 30.300 0.110 0.000 1.155 54 R HN 0.064 8.371 8.270 0.062 0.000 0.531 55 L N -2.932 118.334 121.223 0.072 0.000 2.358 55 L HA 0.168 4.588 4.340 0.134 0.000 0.268 55 L C 0.050 176.687 176.870 -0.389 0.000 1.032 55 L CA -1.449 53.388 54.840 -0.005 0.000 0.805 55 L CB 1.184 43.237 42.059 -0.010 0.000 1.253 55 L HN -0.582 7.598 8.230 0.035 0.070 0.452 56 G N -0.548 107.861 108.800 -0.652 0.000 2.428 56 G HA2 0.149 3.408 3.960 -1.653 0.000 0.320 56 G HA3 0.149 3.181 3.960 -1.546 0.000 0.320 56 G C -1.885 172.809 174.900 -0.342 0.000 1.098 56 G CA -0.917 43.460 45.100 -1.205 0.000 0.984 56 G HN 0.482 8.548 8.290 -0.257 0.069 0.444 57 Y N 7.461 127.564 120.300 -0.330 0.000 2.336 57 Y HA 0.097 4.595 4.550 -0.087 0.000 0.335 57 Y C -1.309 174.560 175.900 -0.051 0.000 1.046 57 Y CA -0.506 57.512 58.100 -0.135 0.000 1.198 57 Y CB 2.077 40.453 38.460 -0.141 0.000 1.182 57 Y HN -0.408 7.752 8.280 -0.200 0.000 0.502 58 S N 8.070 123.615 115.700 -0.258 0.000 2.466 58 S HA -0.038 4.482 4.470 -0.224 -0.185 0.286 58 S C -0.143 174.335 174.600 -0.204 0.000 1.221 58 S CA 1.392 59.456 58.200 -0.227 0.000 1.091 58 S CB -0.115 62.945 63.200 -0.234 0.000 0.956 58 S HN 0.497 8.530 8.310 -0.463 0.000 0.501 59 V N 0.918 120.765 119.914 -0.111 0.000 3.085 59 V HA 0.126 4.277 4.120 0.052 0.000 0.245 59 V C -0.878 175.244 176.094 0.045 0.000 1.114 59 V CA 0.192 62.488 62.300 -0.007 0.000 1.108 59 V CB 1.323 33.131 31.823 -0.025 0.000 0.798 59 V HN 0.505 8.476 8.190 -0.183 0.110 0.471 60 Y N 2.362 122.583 120.300 -0.132 0.000 2.402 60 Y HA 0.197 4.747 4.550 0.001 0.000 0.325 60 Y C -2.573 173.317 175.900 -0.016 0.000 1.009 60 Y CA -1.101 56.987 58.100 -0.019 0.000 1.278 60 Y CB 1.763 40.298 38.460 0.125 0.000 1.105 60 Y HN -0.697 7.550 8.280 -0.056 0.000 0.476 61 E N 9.342 129.357 120.200 -0.308 0.000 2.081 61 E HA 0.126 4.400 4.350 -0.126 0.000 0.276 61 E C -1.754 174.645 176.600 -0.335 0.000 0.950 61 E CA -1.232 55.027 56.400 -0.235 0.000 0.776 61 E CB 1.306 30.906 29.700 -0.166 0.000 1.094 61 E HN 0.375 8.544 8.360 -0.319 0.000 0.402 62 D N 5.876 126.153 120.400 -0.205 0.000 2.414 62 D HA 0.178 4.691 4.640 -0.212 0.000 0.241 62 D C -0.659 175.612 176.300 -0.049 0.000 1.008 62 D CA -1.119 52.796 54.000 -0.142 0.000 1.001 62 D CB 2.618 43.425 40.800 0.012 0.000 1.277 62 D HN 0.076 8.416 8.370 -0.050 0.000 0.538 63 A N -0.722 122.073 122.820 -0.043 0.000 2.067 63 A HA -0.092 4.194 4.320 -0.056 0.000 0.219 63 A C 0.631 178.164 177.584 -0.084 0.000 1.158 63 A CA 2.013 54.019 52.037 -0.052 0.000 0.661 63 A CB 0.133 19.108 19.000 -0.042 0.000 0.801 63 A HN 0.358 8.485 8.150 -0.037 0.000 0.452 64 Q N -3.232 116.521 119.800 -0.077 0.000 2.084 64 Q HA -0.118 4.019 4.340 -0.338 0.000 0.194 64 Q C -0.401 175.287 176.000 -0.521 0.000 0.969 64 Q CA 1.782 57.412 55.803 -0.287 0.000 0.829 64 Q CB 1.274 29.958 28.738 -0.090 0.000 0.904 64 Q HN -0.070 8.551 8.270 0.005 -0.348 0.464 65 Y N -6.466 113.907 120.300 0.121 0.000 2.638 65 Y HA 0.332 5.034 4.550 0.142 -0.067 0.339 65 Y C -1.728 174.292 175.900 0.199 0.000 1.084 65 Y CA -1.154 57.052 58.100 0.176 0.000 1.068 65 Y CB 4.373 42.971 38.460 0.230 0.000 1.294 65 Y HN -0.874 7.546 8.280 0.234 0.000 0.480 66 I N -0.849 119.926 120.570 0.341 0.000 2.447 66 I HA 0.710 5.166 4.170 0.128 -0.210 0.287 66 I C -0.825 175.225 176.117 -0.112 0.000 1.023 66 I CA -1.353 60.004 61.300 0.095 0.000 1.083 66 I CB 3.525 41.493 38.000 -0.054 0.000 1.245 66 I HN 1.039 9.375 8.210 0.395 0.111 0.434 67 G N 5.422 114.093 108.800 -0.216 0.000 2.377 67 G HA2 0.528 4.193 3.960 -0.776 0.000 0.299 67 G HA3 0.528 3.738 3.960 -1.249 0.000 0.299 67 G C -1.823 172.670 174.900 -0.679 0.000 1.150 67 G CA -1.243 43.396 45.100 -0.768 0.000 0.847 67 G HN 1.157 9.344 8.290 0.038 0.125 0.501 68 H N 3.106 122.074 119.070 -0.170 0.000 2.589 68 H HA 0.527 5.195 4.556 -0.130 -0.190 0.351 68 H C -1.614 173.689 175.328 -0.042 0.000 1.074 68 H CA -1.480 54.519 56.048 -0.082 0.000 1.203 68 H CB 3.355 33.122 29.762 0.009 0.000 1.558 68 H HN 0.626 8.682 8.280 -0.174 0.120 0.522 69 A N 2.746 125.540 122.820 -0.043 0.000 2.327 69 A HA 0.299 4.816 4.320 0.111 -0.130 0.283 69 A C -2.090 175.398 177.584 -0.161 0.000 1.127 69 A CA -1.114 50.915 52.037 -0.014 0.000 0.810 69 A CB 1.644 20.601 19.000 -0.072 0.000 1.066 69 A HN 0.787 8.906 8.150 -0.051 0.000 0.492 70 F N 0.286 120.363 119.950 0.212 0.000 2.565 70 F HA 0.245 4.872 4.527 0.167 0.000 0.313 70 F C -0.613 175.348 175.800 0.267 0.000 1.091 70 F CA -1.015 57.120 58.000 0.225 0.000 0.915 70 F CB 4.936 44.103 39.000 0.279 0.000 1.208 70 F HN 0.672 9.247 8.300 0.459 0.000 0.453 71 K N 3.929 124.571 120.400 0.403 0.000 2.284 71 K HA 0.181 4.840 4.320 0.566 0.000 0.287 71 K C -0.159 176.632 176.600 0.319 0.000 1.081 71 K CA -0.227 56.299 56.287 0.398 0.000 0.910 71 K CB -0.184 32.492 32.500 0.293 0.000 1.088 71 K HN 0.313 8.761 8.250 0.331 0.000 0.478 72 K N 3.284 123.857 120.400 0.289 0.000 2.393 72 K HA 0.231 4.663 4.320 0.187 0.000 0.241 72 K C -0.100 176.556 176.600 0.093 0.000 1.055 72 K CA -2.290 54.114 56.287 0.196 0.000 0.951 72 K CB 1.653 34.286 32.500 0.222 0.000 1.285 72 K HN 0.420 8.869 8.250 0.330 0.000 0.500 73 A N 0.330 123.185 122.820 0.059 0.000 2.752 73 A HA -0.160 4.155 4.320 -0.008 0.000 0.292 73 A C -0.056 177.464 177.584 -0.107 0.000 1.597 73 A CA 0.969 53.001 52.037 -0.008 0.000 1.241 73 A CB -2.097 16.903 19.000 0.001 0.000 1.061 73 A HN 0.205 8.405 8.150 0.084 0.000 0.576 74 G N 3.306 112.007 108.800 -0.165 0.000 2.168 74 G HA2 -0.389 3.401 3.960 -0.283 0.000 0.263 74 G HA3 -0.389 3.336 3.960 -0.391 0.000 0.263 74 G C -1.337 173.223 174.900 -0.567 0.000 0.977 74 G CA 0.353 45.245 45.100 -0.346 0.000 0.659 74 G HN 0.017 8.247 8.290 -0.098 0.000 0.533 75 H N -2.301 116.598 119.070 -0.285 0.000 2.990 75 H HA 0.411 4.588 4.556 -0.631 0.000 0.343 75 H C -2.141 173.007 175.328 -0.299 0.000 1.270 75 H CA -1.750 54.068 56.048 -0.383 0.000 1.118 75 H CB 3.966 33.644 29.762 -0.140 0.000 1.861 75 H HN -0.736 7.290 8.280 -0.130 0.177 0.544 76 F N -1.782 118.326 119.950 0.263 0.000 2.467 76 F HA 0.620 5.424 4.527 0.203 -0.155 0.336 76 F C -1.106 174.823 175.800 0.215 0.000 1.123 76 F CA -2.283 55.842 58.000 0.207 0.000 0.964 76 F CB 1.660 40.756 39.000 0.161 0.000 1.136 76 F HN 0.117 8.461 8.300 0.073 0.000 0.447 77 I N 1.514 122.325 120.570 0.402 0.000 2.545 77 I HA 0.804 5.337 4.170 0.248 -0.214 0.292 77 I C -1.209 175.040 176.117 0.221 0.000 1.040 77 I CA -1.555 59.886 61.300 0.235 0.000 1.068 77 I CB 4.072 42.117 38.000 0.076 0.000 1.251 77 I HN 0.558 9.050 8.210 0.469 0.000 0.424 78 V N 6.100 126.062 119.914 0.081 0.000 2.347 78 V HA 0.452 4.878 4.120 0.153 -0.214 0.280 78 V C -0.637 175.391 176.094 -0.109 0.000 1.021 78 V CA -1.927 60.373 62.300 0.001 0.000 0.847 78 V CB 0.307 32.028 31.823 -0.170 0.000 0.990 78 V HN 0.872 9.025 8.190 0.120 0.110 0.444 79 Y N 7.438 127.811 120.300 0.123 0.000 2.367 79 Y HA 0.204 5.019 4.550 0.199 -0.145 0.342 79 Y C -0.213 175.727 175.900 0.067 0.000 0.979 79 Y CA -1.196 57.002 58.100 0.163 0.000 1.161 79 Y CB 0.629 39.214 38.460 0.207 0.000 1.155 79 Y HN 0.850 9.494 8.280 0.606 0.000 0.503 80 F N 5.372 125.481 119.950 0.265 0.000 2.404 80 F HA 0.334 5.149 4.527 0.195 -0.171 0.358 80 F C -0.114 175.835 175.800 0.249 0.000 1.120 80 F CA -0.643 57.477 58.000 0.200 0.000 1.144 80 F CB 1.138 40.175 39.000 0.062 0.000 1.133 80 F HN 1.141 9.624 8.300 0.518 0.128 0.495 81 T N -0.301 114.519 114.554 0.444 0.000 2.859 81 T HA 0.591 5.157 4.350 0.361 0.000 0.281 81 T C -1.615 173.350 174.700 0.442 0.000 1.005 81 T CA -3.523 58.820 62.100 0.405 0.000 1.025 81 T CB 1.144 70.248 68.868 0.393 0.000 0.977 81 T HN 1.132 9.494 8.240 0.371 0.100 0.458 82 P HA 0.067 4.739 4.420 0.421 0.000 0.232 82 P C -1.040 176.325 177.300 0.109 0.000 1.738 82 P CA -0.284 63.011 63.100 0.326 0.000 0.948 82 P CB -1.756 30.115 31.700 0.285 0.000 1.943 83 K N -3.159 117.319 120.400 0.129 0.000 3.278 83 K HA -0.495 3.888 4.320 0.105 0.000 0.270 83 K C -1.414 175.235 176.600 0.082 0.000 0.955 83 K CA 0.663 56.997 56.287 0.079 0.000 0.723 83 K CB -2.559 29.942 32.500 0.002 0.000 1.382 83 K HN 0.178 8.489 8.250 0.205 0.062 0.461 84 N N 0.260 119.035 118.700 0.126 0.000 2.423 84 N HA -0.200 4.587 4.740 0.079 0.000 0.275 84 N C 0.259 175.808 175.510 0.066 0.000 1.283 84 N CA 1.098 54.206 53.050 0.096 0.000 0.932 84 N CB -0.198 38.357 38.487 0.113 0.000 1.185 84 N HN -0.207 8.282 8.380 0.181 0.000 0.483 85 K N 3.657 124.082 120.400 0.043 0.000 2.447 85 K HA 0.107 4.444 4.320 0.028 0.000 0.205 85 K C -1.233 175.378 176.600 0.020 0.000 1.059 85 K CA -0.325 55.978 56.287 0.027 0.000 1.065 85 K CB 0.395 32.906 32.500 0.019 0.000 0.885 85 K HN 0.183 8.457 8.250 0.040 0.000 0.545 86 N N 0.408 119.122 118.700 0.023 0.000 2.443 86 N HA -0.030 4.718 4.740 0.013 0.000 0.295 86 N C -0.686 174.833 175.510 0.015 0.000 1.076 86 N CA -0.288 52.772 53.050 0.017 0.000 0.919 86 N CB 0.300 38.798 38.487 0.019 0.000 1.176 86 N HN -0.468 7.873 8.380 0.030 0.057 0.487 87 R N -0.265 120.241 120.500 0.010 0.000 2.994 87 R HA -0.326 4.017 4.340 0.005 0.000 0.267 87 R C -0.722 175.581 176.300 0.005 0.000 0.914 87 R CA 0.795 56.899 56.100 0.007 0.000 0.668 87 R CB -2.238 28.066 30.300 0.007 0.000 1.524 87 R HN 0.632 8.907 8.270 0.009 0.000 0.478 88 E N -0.196 120.006 120.200 0.003 0.000 2.585 88 E HA 0.172 4.521 4.350 -0.001 0.000 0.206 88 E C 0.755 177.354 176.600 -0.001 0.000 1.007 88 E CA -0.983 55.417 56.400 0.000 0.000 1.028 88 E CB -0.382 29.319 29.700 0.001 0.000 1.087 88 E HN 0.208 8.570 8.360 0.004 0.000 0.455 89 G N 1.982 110.782 108.800 -0.001 0.000 3.471 89 G HA2 0.009 3.968 3.960 -0.001 0.000 0.254 89 G HA3 0.009 3.968 3.960 -0.001 0.000 0.254 89 G C -1.087 173.812 174.900 -0.002 0.000 1.199 89 G CA -0.132 44.967 45.100 -0.001 0.000 1.683 89 G HN 0.056 8.268 8.290 0.000 0.079 0.625 90 V N 0.816 120.728 119.914 -0.003 0.000 2.612 90 V HA 0.266 4.384 4.120 -0.003 0.000 0.301 90 V C -1.732 174.360 176.094 -0.004 0.000 1.059 90 V CA -0.476 61.821 62.300 -0.004 0.000 0.886 90 V CB 2.883 34.703 31.823 -0.005 0.000 1.007 90 V HN -0.449 7.621 8.190 -0.004 0.117 0.426 91 V N 4.049 123.962 119.914 -0.002 0.000 2.435 91 V HA 0.586 4.704 4.120 -0.003 0.000 0.290 91 V C -1.769 174.326 176.094 0.001 0.000 1.030 91 V CA -2.972 59.327 62.300 -0.001 0.000 0.881 91 V CB 0.086 31.908 31.823 -0.000 0.000 0.983 91 V HN -0.196 7.993 8.190 -0.001 0.000 0.445 92 P HA 0.357 4.782 4.420 0.009 0.000 0.293 92 P C -2.275 175.030 177.300 0.008 0.000 1.313 92 P CA -1.743 61.361 63.100 0.007 0.000 0.787 92 P CB -0.222 31.482 31.700 0.006 0.000 0.910 93 P HA -0.007 4.418 4.420 0.007 0.000 0.266 93 P C 0.420 177.727 177.300 0.011 0.000 1.195 93 P CA -0.489 62.616 63.100 0.009 0.000 0.768 93 P CB 0.794 32.500 31.700 0.010 0.000 0.838 94 V N -2.533 117.387 119.914 0.010 0.000 3.078 94 V HA -0.134 3.994 4.120 0.014 0.000 0.265 94 V C 0.100 176.199 176.094 0.009 0.000 1.122 94 V CA 0.667 62.974 62.300 0.011 0.000 1.141 94 V CB -0.200 31.628 31.823 0.009 0.000 0.735 94 V HN 0.044 8.239 8.190 0.008 0.000 0.498 95 G N 1.681 110.486 108.800 0.009 0.000 2.576 95 G HA2 -0.174 3.792 3.960 0.011 0.000 0.686 95 G HA3 -0.174 3.790 3.960 0.007 0.000 0.686 95 G C -1.171 173.733 174.900 0.007 0.000 1.242 95 G CA -0.655 44.451 45.100 0.009 0.000 0.819 95 G HN -0.207 8.024 8.290 0.009 0.064 0.655 96 I N 1.054 121.629 120.570 0.007 0.000 3.780 96 I HA -0.016 4.158 4.170 0.006 0.000 0.312 96 I C -0.019 176.101 176.117 0.005 0.000 1.377 96 I CA -1.056 60.247 61.300 0.006 0.000 1.224 96 I CB -0.326 37.678 38.000 0.007 0.000 1.110 96 I HN 0.124 8.339 8.210 0.009 0.000 0.418 97 T N 4.540 119.096 114.554 0.003 0.000 2.825 97 T HA -0.112 4.239 4.350 0.002 0.000 0.270 97 T C -0.915 173.785 174.700 0.001 0.000 0.919 97 T CA 1.218 63.319 62.100 0.001 0.000 1.159 97 T CB -0.435 68.432 68.868 -0.001 0.000 0.889 97 T HN -0.145 7.975 8.240 0.004 0.122 0.565 98 N N 0.000 118.701 118.700 0.002 0.000 1.763 98 N HA 0.000 4.740 4.740 0.001 0.000 0.220 98 N CA 0.000 53.051 53.050 0.001 0.000 0.885 98 N CB 0.000 38.488 38.487 0.002 0.000 1.341 98 N HN 0.000 8.381 8.380 0.002 0.000 0.667