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 1jt8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEQQQEQQI RVRIPRKEEN EILGIIEQML GASRVRVRCL DGKTRLGRIP DATA SEQUENCE GRLKNRIWVR EGDVVIVKPW EVQGDQKCDI IWRYTKTQVE WLKRKGYLDE DATA SEQUENCE LL 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N -0.074 122.745 122.820 -0.001 0.000 2.511 2 A HA 0.121 4.441 4.320 -0.000 0.000 0.292 2 A C -2.202 175.379 177.584 -0.004 0.000 1.045 2 A CA 0.274 52.310 52.037 -0.002 0.000 0.870 2 A CB 1.061 20.061 19.000 -0.001 0.000 1.361 2 A HN -0.285 7.863 8.150 -0.003 0.000 0.396 3 E N 1.706 121.904 120.200 -0.003 0.000 3.132 3 E HA 0.176 4.522 4.350 -0.006 0.000 0.241 3 E C -1.473 175.125 176.600 -0.004 0.000 1.196 3 E CA -0.009 56.388 56.400 -0.005 0.000 0.869 3 E CB 0.432 30.129 29.700 -0.005 0.000 1.387 3 E HN 0.237 8.596 8.360 -0.002 0.000 0.393 4 Q N 0.920 120.718 119.800 -0.003 0.000 2.484 4 Q HA 0.293 4.631 4.340 -0.002 0.000 0.285 4 Q C -1.795 174.203 176.000 -0.003 0.000 1.097 4 Q CA -1.105 54.697 55.803 -0.002 0.000 0.802 4 Q CB 2.546 31.284 28.738 -0.001 0.000 1.444 4 Q HN -0.368 8.141 8.270 -0.004 -0.241 0.429 5 Q N 0.524 120.323 119.800 -0.002 0.000 2.392 5 Q HA -0.074 4.265 4.340 -0.002 0.000 0.262 5 Q C -0.465 175.534 176.000 -0.001 0.000 1.003 5 Q CA 0.846 56.648 55.803 -0.002 0.000 0.888 5 Q CB 0.201 28.939 28.738 -0.001 0.000 1.260 5 Q HN 0.216 8.485 8.270 -0.001 0.000 0.435 6 Q N -0.158 119.641 119.800 -0.001 0.000 2.455 6 Q HA -0.347 3.993 4.340 -0.001 0.000 0.343 6 Q C -1.739 174.260 176.000 -0.002 0.000 1.458 6 Q CA 0.444 56.246 55.803 -0.001 0.000 0.923 6 Q CB -0.479 28.259 28.738 0.000 0.000 1.149 6 Q HN 0.337 8.606 8.270 -0.002 0.000 0.357 7 E N -0.357 119.841 120.200 -0.004 0.000 2.248 7 E HA 0.224 4.572 4.350 -0.003 0.000 0.267 7 E C -1.048 175.547 176.600 -0.008 0.000 0.877 7 E CA -0.846 55.551 56.400 -0.005 0.000 0.759 7 E CB 2.186 31.883 29.700 -0.006 0.000 1.182 7 E HN -0.173 8.185 8.360 -0.004 0.000 0.418 8 Q N 4.281 124.077 119.800 -0.007 0.000 2.323 8 Q HA -0.042 4.291 4.340 -0.013 0.000 0.257 8 Q C -0.243 175.747 176.000 -0.017 0.000 1.022 8 Q CA 0.031 55.827 55.803 -0.011 0.000 0.919 8 Q CB 0.351 29.084 28.738 -0.008 0.000 1.220 8 Q HN 0.314 8.581 8.270 -0.005 0.000 0.427 9 Q N 4.504 124.289 119.800 -0.025 0.000 2.260 9 Q HA 0.125 4.446 4.340 -0.031 0.000 0.242 9 Q C 0.956 176.928 176.000 -0.047 0.000 0.932 9 Q CA -0.382 55.401 55.803 -0.035 0.000 0.891 9 Q CB 1.133 29.848 28.738 -0.038 0.000 1.222 9 Q HN 0.218 8.474 8.270 -0.024 0.000 0.453 10 I N -3.175 117.358 120.570 -0.061 0.000 2.394 10 I HA -0.171 3.963 4.170 -0.061 0.000 0.251 10 I C 0.500 176.549 176.117 -0.113 0.000 1.136 10 I CA 1.340 62.589 61.300 -0.085 0.000 1.425 10 I CB 0.384 38.316 38.000 -0.114 0.000 1.079 10 I HN 0.184 8.359 8.210 -0.059 0.000 0.425 11 R N -3.543 116.889 120.500 -0.113 0.000 3.953 11 R HA -0.272 4.009 4.340 -0.098 0.000 0.340 11 R C -0.844 175.361 176.300 -0.158 0.000 1.195 11 R CA 0.843 56.876 56.100 -0.112 0.000 0.929 11 R CB -1.120 29.131 30.300 -0.083 0.000 1.402 11 R HN 0.111 8.304 8.270 -0.102 0.016 0.540 12 V N -0.699 119.069 119.914 -0.243 0.000 3.596 12 V HA -0.015 3.933 4.120 -0.287 0.000 0.288 12 V C 0.185 176.073 176.094 -0.343 0.000 1.021 12 V CA 0.501 62.578 62.300 -0.372 0.000 1.020 12 V CB 0.669 32.062 31.823 -0.717 0.000 1.243 12 V HN -0.543 7.444 8.190 -0.243 0.057 0.433 13 R N -0.334 119.930 120.500 -0.393 0.000 3.055 13 R HA -0.239 3.955 4.340 -0.244 0.000 0.265 13 R C -1.575 174.637 176.300 -0.147 0.000 0.947 13 R CA 0.364 56.307 56.100 -0.262 0.000 0.652 13 R CB -0.752 29.398 30.300 -0.251 0.000 1.367 13 R HN 0.102 8.081 8.270 -0.484 0.000 0.441 14 I N 2.491 122.996 120.570 -0.108 0.000 2.396 14 I HA 0.292 4.422 4.170 -0.066 0.000 0.292 14 I C -2.046 174.047 176.117 -0.040 0.000 0.999 14 I CA -3.185 58.076 61.300 -0.063 0.000 1.310 14 I CB 1.451 39.424 38.000 -0.045 0.000 1.404 14 I HN -0.048 8.094 8.210 -0.112 0.000 0.496 15 P HA 0.179 4.587 4.420 -0.020 0.000 0.279 15 P C -1.455 175.838 177.300 -0.011 0.000 1.282 15 P CA -0.530 62.557 63.100 -0.020 0.000 0.788 15 P CB 0.595 32.283 31.700 -0.020 0.000 1.139 16 R N -1.307 119.188 120.500 -0.008 0.000 1.827 16 R HA -0.183 4.154 4.340 -0.005 0.000 0.385 16 R C -1.072 175.228 176.300 0.001 0.000 1.215 16 R CA 1.053 57.151 56.100 -0.004 0.000 0.985 16 R CB -1.146 29.152 30.300 -0.003 0.000 2.989 16 R HN 0.630 8.895 8.270 -0.009 0.000 0.489 17 K N 2.433 122.835 120.400 0.002 0.000 3.072 17 K HA 0.156 4.482 4.320 0.010 0.000 0.216 17 K C -0.865 175.739 176.600 0.006 0.000 1.253 17 K CA -0.331 55.961 56.287 0.008 0.000 0.891 17 K CB 0.480 32.988 32.500 0.012 0.000 1.224 17 K HN -0.036 8.214 8.250 -0.000 0.000 0.570 18 E N 2.177 122.379 120.200 0.003 0.000 2.028 18 E HA -0.201 4.149 4.350 0.001 0.000 0.191 18 E C 0.534 177.136 176.600 0.004 0.000 0.988 18 E CA 1.673 58.074 56.400 0.001 0.000 0.799 18 E CB 0.184 29.881 29.700 -0.005 0.000 0.755 18 E HN 0.108 8.469 8.360 0.001 0.000 0.447 19 E N -1.336 118.868 120.200 0.007 0.000 2.585 19 E HA 0.066 4.422 4.350 0.009 0.000 0.206 19 E C -1.396 175.215 176.600 0.017 0.000 1.007 19 E CA -0.841 55.565 56.400 0.011 0.000 1.028 19 E CB 0.033 29.739 29.700 0.010 0.000 1.087 19 E HN -0.089 8.275 8.360 0.006 0.000 0.455 20 N N -0.504 118.207 118.700 0.018 0.000 6.481 20 N HA -0.339 4.416 4.740 0.025 0.000 0.407 20 N C -1.910 173.618 175.510 0.030 0.000 0.969 20 N CA 1.149 54.214 53.050 0.024 0.000 1.867 20 N CB -0.086 38.414 38.487 0.023 0.000 0.742 20 N HN -0.220 7.992 8.380 0.015 0.176 0.489 21 E N -0.791 119.430 120.200 0.035 0.000 2.393 21 E HA 0.450 4.830 4.350 0.050 0.000 0.265 21 E C -1.537 175.086 176.600 0.040 0.000 0.941 21 E CA -1.249 55.177 56.400 0.043 0.000 0.801 21 E CB 2.876 32.603 29.700 0.045 0.000 1.313 21 E HN -0.028 8.352 8.360 0.034 0.000 0.435 22 I N -0.471 120.126 120.570 0.045 0.000 2.822 22 I HA 0.104 4.290 4.170 0.027 0.000 0.312 22 I C -1.859 174.276 176.117 0.031 0.000 1.011 22 I CA -1.167 60.153 61.300 0.034 0.000 1.105 22 I CB 3.103 41.126 38.000 0.038 0.000 1.291 22 I HN -0.108 8.135 8.210 0.055 0.000 0.474 23 L N 0.152 121.387 121.223 0.020 0.000 2.376 23 L HA 0.557 4.913 4.340 0.027 0.000 0.275 23 L C -1.438 175.443 176.870 0.018 0.000 0.987 23 L CA -1.587 53.265 54.840 0.019 0.000 0.828 23 L CB -0.005 42.057 42.059 0.006 0.000 1.249 23 L HN -0.274 7.965 8.230 0.014 0.000 0.409 24 G N 1.168 109.984 108.800 0.026 0.000 2.672 24 G HA2 0.866 4.864 3.960 0.025 0.000 0.292 24 G HA3 0.866 4.890 3.960 0.026 -0.049 0.292 24 G C -2.665 172.259 174.900 0.039 0.000 1.375 24 G CA -0.786 44.331 45.100 0.029 0.000 0.890 24 G HN 0.017 8.326 8.290 0.031 0.000 0.476 25 I N -4.172 116.424 120.570 0.044 0.000 2.385 25 I HA 0.534 4.809 4.170 0.069 -0.063 0.294 25 I C -2.080 174.077 176.117 0.067 0.000 0.988 25 I CA -0.869 60.468 61.300 0.062 0.000 1.265 25 I CB 1.930 39.967 38.000 0.061 0.000 1.388 25 I HN 0.109 8.342 8.210 0.038 0.000 0.480 26 I N 4.835 125.462 120.570 0.096 0.000 2.566 26 I HA 0.481 4.834 4.170 0.054 -0.151 0.303 26 I C -1.759 174.408 176.117 0.084 0.000 0.983 26 I CA -2.354 58.997 61.300 0.085 0.000 1.235 26 I CB 3.616 41.683 38.000 0.112 0.000 1.386 26 I HN -0.029 8.255 8.210 0.124 0.000 0.494 27 E N 5.683 125.911 120.200 0.048 0.000 2.308 27 E HA 0.396 4.779 4.350 0.055 0.000 0.275 27 E C -2.338 174.265 176.600 0.005 0.000 0.890 27 E CA -0.749 55.673 56.400 0.037 0.000 0.754 27 E CB 4.567 34.286 29.700 0.032 0.000 1.207 27 E HN -0.111 8.267 8.360 0.030 0.000 0.426 28 Q N 1.890 121.687 119.800 -0.006 0.000 3.100 28 Q HA 0.204 4.525 4.340 -0.032 0.000 0.191 28 Q C -2.670 173.300 176.000 -0.049 0.000 0.971 28 Q CA 0.757 56.539 55.803 -0.036 0.000 1.209 28 Q CB 2.337 31.040 28.738 -0.059 0.000 1.803 28 Q HN 0.250 8.647 8.270 0.007 -0.122 0.586 29 M N 2.767 122.339 119.600 -0.047 0.000 2.571 29 M HA 0.181 4.710 4.480 -0.051 -0.079 0.259 29 M C 1.556 177.811 176.300 -0.075 0.000 1.205 29 M CA 0.339 55.610 55.300 -0.049 0.000 1.138 29 M CB 0.974 33.559 32.600 -0.024 0.000 1.329 29 M HN 0.216 8.482 8.290 -0.040 0.000 0.503 30 L N -0.453 120.725 121.223 -0.074 0.000 1.970 30 L HA -0.234 4.063 4.340 -0.072 0.000 0.212 30 L C 0.954 177.743 176.870 -0.134 0.000 1.071 30 L CA 1.375 56.164 54.840 -0.086 0.000 0.751 30 L CB 0.249 42.265 42.059 -0.072 0.000 0.889 30 L HN -0.481 7.766 8.230 -0.062 -0.054 0.432 31 G N -3.559 105.147 108.800 -0.156 0.000 2.898 31 G HA2 -0.321 3.497 3.960 -0.237 0.000 0.267 31 G HA3 -0.321 3.459 3.960 -0.300 0.000 0.267 31 G C -1.188 173.595 174.900 -0.194 0.000 1.061 31 G CA -0.290 44.672 45.100 -0.229 0.000 1.230 31 G HN -0.378 8.187 8.290 -0.130 -0.352 0.569 32 A N 2.195 124.924 122.820 -0.152 0.000 2.749 32 A HA 0.423 4.669 4.320 -0.123 0.000 0.299 32 A C -0.875 176.640 177.584 -0.115 0.000 1.105 32 A CA -1.535 50.429 52.037 -0.121 0.000 0.987 32 A CB 0.248 19.193 19.000 -0.091 0.000 1.180 32 A HN -0.134 7.930 8.150 -0.142 0.000 0.528 33 S N -4.148 111.468 115.700 -0.141 0.000 2.981 33 S HA -0.271 4.118 4.470 -0.135 0.000 0.274 33 S C -1.637 172.902 174.600 -0.103 0.000 1.297 33 S CA 1.635 59.764 58.200 -0.118 0.000 1.266 33 S CB 0.094 63.242 63.200 -0.087 0.000 1.542 33 S HN 0.318 8.455 8.310 -0.179 0.066 0.674 34 R N -4.389 116.047 120.500 -0.106 0.000 2.774 34 R HA 0.493 4.773 4.340 -0.099 0.000 0.272 34 R C -1.984 174.259 176.300 -0.095 0.000 1.000 34 R CA -1.264 54.776 56.100 -0.099 0.000 0.906 34 R CB 2.938 33.181 30.300 -0.094 0.000 1.227 34 R HN -0.812 7.300 8.270 -0.114 0.090 0.468 35 V N -3.858 116.005 119.914 -0.086 0.000 3.181 35 V HA 0.480 4.560 4.120 -0.067 0.000 0.308 35 V C -2.092 173.966 176.094 -0.059 0.000 1.214 35 V CA -3.080 59.181 62.300 -0.066 0.000 1.053 35 V CB 3.615 35.409 31.823 -0.050 0.000 1.069 35 V HN 0.200 8.334 8.190 -0.093 0.000 0.441 36 R N -1.385 119.091 120.500 -0.039 0.000 2.387 36 R HA 0.307 4.618 4.340 -0.049 0.000 0.314 36 R C -1.143 175.148 176.300 -0.015 0.000 0.958 36 R CA -1.122 54.957 56.100 -0.034 0.000 0.846 36 R CB 1.018 31.301 30.300 -0.028 0.000 1.147 36 R HN -0.345 7.906 8.270 -0.031 0.000 0.447 37 V N -0.207 119.696 119.914 -0.018 0.000 2.769 37 V HA 0.919 5.228 4.120 0.015 -0.180 0.312 37 V C -0.679 175.416 176.094 0.001 0.000 1.061 37 V CA -3.253 59.047 62.300 0.001 0.000 0.931 37 V CB 3.068 34.892 31.823 0.002 0.000 1.010 37 V HN 0.357 8.526 8.190 -0.035 0.000 0.433 38 R N 0.463 120.971 120.500 0.013 0.000 2.599 38 R HA 0.429 4.774 4.340 0.008 0.000 0.295 38 R C -1.661 174.650 176.300 0.018 0.000 0.963 38 R CA -1.854 54.254 56.100 0.013 0.000 0.883 38 R CB 1.229 31.539 30.300 0.017 0.000 1.171 38 R HN -0.238 8.044 8.270 0.021 0.000 0.450 39 C N -0.074 119.236 119.300 0.016 0.000 3.171 39 C HA 0.603 5.153 4.460 0.019 -0.078 0.308 39 C C -1.486 173.512 174.990 0.014 0.000 1.334 39 C CA -1.647 57.381 59.018 0.017 0.000 1.473 39 C CB 4.405 32.156 27.740 0.018 0.000 1.866 39 C HN 0.447 8.685 8.230 0.013 0.000 0.465 40 L N 0.599 121.827 121.223 0.009 0.000 2.472 40 L HA 0.089 4.432 4.340 0.005 0.000 0.256 40 L C -0.209 176.662 176.870 0.001 0.000 1.111 40 L CA -0.325 54.516 54.840 0.001 0.000 0.800 40 L CB 1.003 43.054 42.059 -0.013 0.000 1.286 40 L HN 0.341 8.575 8.230 0.008 0.000 0.479 41 D N -1.994 118.404 120.400 -0.004 0.000 3.091 41 D HA -0.222 4.415 4.640 -0.005 0.000 0.216 41 D C -0.950 175.355 176.300 0.008 0.000 1.129 41 D CA 0.670 54.670 54.000 0.000 0.000 0.913 41 D CB -0.438 40.365 40.800 0.005 0.000 1.101 41 D HN 0.316 8.681 8.370 -0.009 0.000 0.426 42 G N -3.492 105.312 108.800 0.008 0.000 2.353 42 G HA2 -0.416 3.550 3.960 0.010 0.000 0.294 42 G HA3 -0.416 3.551 3.960 0.011 0.000 0.294 42 G C -1.221 173.688 174.900 0.015 0.000 1.077 42 G CA 0.144 45.251 45.100 0.011 0.000 1.098 42 G HN -0.103 8.151 8.290 0.005 0.039 0.511 43 K N -0.156 120.253 120.400 0.016 0.000 2.532 43 K HA 0.392 4.724 4.320 0.020 0.000 0.265 43 K C -2.058 174.550 176.600 0.014 0.000 0.948 43 K CA -1.682 54.616 56.287 0.019 0.000 0.842 43 K CB 4.367 36.882 32.500 0.026 0.000 1.392 43 K HN -0.586 7.672 8.250 0.014 0.000 0.436 44 T N 2.518 117.079 114.554 0.011 0.000 3.031 44 T HA 0.339 4.690 4.350 0.002 0.000 0.305 44 T C -1.720 172.976 174.700 -0.007 0.000 0.985 44 T CA -0.641 61.461 62.100 0.003 0.000 1.008 44 T CB 1.718 70.588 68.868 0.003 0.000 1.005 44 T HN 0.257 8.505 8.240 0.014 0.000 0.444 45 R N 3.285 123.773 120.500 -0.021 0.000 2.764 45 R HA 1.025 5.481 4.340 -0.049 -0.145 0.270 45 R C -2.459 173.794 176.300 -0.078 0.000 1.014 45 R CA -2.518 53.551 56.100 -0.052 0.000 0.904 45 R CB 3.718 33.984 30.300 -0.057 0.000 1.236 45 R HN 0.145 8.406 8.270 -0.017 0.000 0.466 46 L N -2.614 118.533 121.223 -0.126 0.000 2.275 46 L HA 0.631 4.912 4.340 -0.099 0.000 0.288 46 L C -0.785 175.964 176.870 -0.202 0.000 1.046 46 L CA -0.981 53.775 54.840 -0.140 0.000 0.805 46 L CB 0.468 42.440 42.059 -0.144 0.000 1.193 46 L HN -0.196 7.944 8.230 -0.150 0.000 0.426 47 G N 0.961 109.673 108.800 -0.146 0.000 2.367 47 G HA2 0.695 4.765 3.960 -0.208 0.000 0.314 47 G HA3 0.695 4.607 3.960 -0.081 0.000 0.314 47 G C -2.192 172.618 174.900 -0.150 0.000 1.130 47 G CA -1.212 43.800 45.100 -0.148 0.000 0.864 47 G HN 0.080 8.310 8.290 -0.101 0.000 0.486 48 R N 1.335 121.737 120.500 -0.164 0.000 2.740 48 R HA 0.504 4.780 4.340 -0.107 0.000 0.282 48 R C -1.979 174.303 176.300 -0.030 0.000 0.969 48 R CA -1.768 54.262 56.100 -0.116 0.000 0.918 48 R CB 3.346 33.544 30.300 -0.170 0.000 1.175 48 R HN 0.123 8.283 8.270 -0.183 0.000 0.464 49 I N 1.086 121.648 120.570 -0.015 0.000 2.892 49 I HA 0.523 4.724 4.170 0.052 0.000 0.306 49 I C -2.135 173.998 176.117 0.026 0.000 1.078 49 I CA -3.353 57.961 61.300 0.023 0.000 1.032 49 I CB 4.185 42.194 38.000 0.015 0.000 1.229 49 I HN 0.199 8.386 8.210 -0.037 0.000 0.435 50 P HA 0.249 4.697 4.420 0.046 0.000 0.274 50 P C 0.415 177.732 177.300 0.029 0.000 1.256 50 P CA -0.889 62.238 63.100 0.045 0.000 0.795 50 P CB 1.099 32.835 31.700 0.059 0.000 1.038 51 G N 0.361 109.177 108.800 0.027 0.000 2.446 51 G HA2 -0.316 3.646 3.960 0.004 0.000 0.217 51 G HA3 -0.316 3.656 3.960 0.020 0.000 0.217 51 G C 1.885 176.803 174.900 0.030 0.000 1.168 51 G CA 1.942 47.053 45.100 0.018 0.000 0.771 51 G HN 0.330 8.639 8.290 0.031 0.000 0.551 52 R N -0.046 120.480 120.500 0.043 0.000 2.082 52 R HA -0.162 4.212 4.340 0.057 0.000 0.234 52 R C 2.311 178.654 176.300 0.072 0.000 1.136 52 R CA 2.258 58.393 56.100 0.058 0.000 0.935 52 R CB -0.614 29.723 30.300 0.061 0.000 0.842 52 R HN 0.187 8.482 8.270 0.043 0.000 0.430 53 L N -0.961 120.308 121.223 0.076 0.000 2.141 53 L HA -0.223 4.198 4.340 0.134 0.000 0.209 53 L C 1.875 178.761 176.870 0.027 0.000 1.094 53 L CA 2.532 57.429 54.840 0.094 0.000 0.763 53 L CB -0.432 41.699 42.059 0.120 0.000 0.908 53 L HN -0.400 7.872 8.230 0.071 0.000 0.437 54 K N -0.636 119.760 120.400 -0.005 0.000 2.044 54 K HA -0.479 3.767 4.320 -0.123 0.000 0.210 54 K C 2.537 179.073 176.600 -0.106 0.000 1.049 54 K CA 3.733 59.972 56.287 -0.081 0.000 0.927 54 K CB -0.355 32.103 32.500 -0.069 0.000 0.713 54 K HN 0.324 8.386 8.250 0.013 0.196 0.443 55 N N -4.344 114.363 118.700 0.012 0.000 2.398 55 N HA -0.008 4.803 4.740 0.118 0.000 0.188 55 N C 1.213 176.927 175.510 0.340 0.000 1.122 55 N CA 1.348 54.501 53.050 0.171 0.000 0.866 55 N CB 0.472 39.060 38.487 0.169 0.000 0.970 55 N HN -0.544 7.854 8.380 0.030 0.000 0.462 56 R N -1.151 119.464 120.500 0.193 0.000 2.394 56 R HA 0.044 4.501 4.340 0.194 0.000 0.220 56 R C 0.683 176.993 176.300 0.017 0.000 0.887 56 R CA 1.144 57.351 56.100 0.178 0.000 1.034 56 R CB 0.756 31.154 30.300 0.162 0.000 1.179 56 R HN -0.228 7.876 8.270 0.093 0.222 0.561 57 I N -4.949 115.493 120.570 -0.213 0.000 2.296 57 I HA -0.077 2.828 4.170 -2.109 0.000 0.242 57 I C -0.053 175.526 176.117 -0.897 0.000 1.087 57 I CA 1.211 61.874 61.300 -1.062 0.000 1.393 57 I CB 0.385 37.946 38.000 -0.731 0.000 1.093 57 I HN -0.195 7.954 8.210 -0.102 0.000 0.421 58 W N -1.891 119.053 121.300 -0.594 0.000 6.840 58 W HA -0.373 4.120 4.660 -0.277 0.000 0.413 58 W C -0.657 175.616 176.519 -0.411 0.000 1.605 58 W CA 0.862 57.976 57.345 -0.386 0.000 1.122 58 W CB -2.123 27.178 29.460 -0.265 0.000 2.811 58 W HN -0.451 7.491 8.180 -0.396 0.000 1.578 59 V N -7.459 112.237 119.914 -0.363 0.000 2.572 59 V HA -0.098 3.927 4.120 -0.158 0.000 0.291 59 V C -0.506 175.550 176.094 -0.063 0.000 1.039 59 V CA -1.491 60.680 62.300 -0.215 0.000 1.055 59 V CB 0.067 31.773 31.823 -0.194 0.000 0.969 59 V HN -0.690 7.226 8.190 -0.456 0.000 0.482 60 R N 6.393 126.902 120.500 0.014 0.000 2.039 60 R HA 0.129 4.474 4.340 0.009 0.000 0.218 60 R C -0.226 176.090 176.300 0.026 0.000 1.220 60 R CA 1.372 57.485 56.100 0.021 0.000 0.993 60 R CB 1.527 31.845 30.300 0.029 0.000 0.881 60 R HN 0.075 8.375 8.270 0.050 0.000 0.450 61 E N -4.092 116.141 120.200 0.055 0.000 2.683 61 E HA -0.026 4.359 4.350 0.059 0.000 0.339 61 E C -1.356 175.308 176.600 0.107 0.000 0.921 61 E CA 0.669 57.108 56.400 0.065 0.000 0.786 61 E CB 1.704 31.430 29.700 0.043 0.000 1.363 61 E HN -0.357 8.043 8.360 0.067 0.000 0.401 62 G N 7.203 116.084 108.800 0.135 0.000 2.970 62 G HA2 -0.358 3.688 3.960 0.143 0.000 0.249 62 G HA3 -0.358 3.710 3.960 0.179 0.000 0.249 62 G C -1.611 173.465 174.900 0.292 0.000 1.113 62 G CA -0.033 45.175 45.100 0.180 0.000 1.119 62 G HN 0.565 8.927 8.290 0.119 0.000 0.552 63 D N -0.057 120.509 120.400 0.277 0.000 2.477 63 D HA 0.379 5.315 4.640 0.494 0.000 0.234 63 D C -1.658 174.766 176.300 0.206 0.000 1.048 63 D CA -0.535 53.686 54.000 0.368 0.000 0.959 63 D CB 4.243 45.362 40.800 0.533 0.000 1.408 63 D HN -0.622 7.875 8.370 0.211 0.000 0.496 64 V N -1.095 118.889 119.914 0.116 0.000 2.547 64 V HA 0.120 4.279 4.120 0.065 0.000 0.299 64 V C -1.511 174.613 176.094 0.050 0.000 1.040 64 V CA -1.186 61.142 62.300 0.046 0.000 0.913 64 V CB 0.860 32.667 31.823 -0.027 0.000 0.992 64 V HN -0.158 8.089 8.190 0.095 0.000 0.449 65 V N -1.477 118.473 119.914 0.060 0.000 3.114 65 V HA 0.922 5.217 4.120 0.053 -0.143 0.308 65 V C -2.313 173.810 176.094 0.047 0.000 1.168 65 V CA -3.229 59.112 62.300 0.069 0.000 1.015 65 V CB 4.412 36.305 31.823 0.116 0.000 1.050 65 V HN 0.428 8.651 8.190 0.055 0.000 0.433 66 I N 2.298 122.896 120.570 0.047 0.000 2.353 66 I HA 0.228 4.420 4.170 0.038 0.000 0.293 66 I C -2.243 173.907 176.117 0.056 0.000 0.992 66 I CA -2.610 58.715 61.300 0.043 0.000 1.268 66 I CB 1.700 39.721 38.000 0.035 0.000 1.387 66 I HN -0.256 7.986 8.210 0.053 0.000 0.478 67 V N 5.467 125.414 119.914 0.055 0.000 2.815 67 V HA 0.892 5.256 4.120 0.072 -0.200 0.314 67 V C -2.163 173.987 176.094 0.094 0.000 1.064 67 V CA -3.969 58.371 62.300 0.067 0.000 0.952 67 V CB 3.375 35.225 31.823 0.045 0.000 1.020 67 V HN -0.029 8.190 8.190 0.048 0.000 0.439 68 K N 2.696 123.183 120.400 0.145 0.000 2.156 68 K HA 0.729 5.241 4.320 0.142 -0.107 0.254 68 K C -2.395 174.383 176.600 0.297 0.000 0.950 68 K CA -3.998 52.411 56.287 0.203 0.000 0.849 68 K CB 3.112 35.768 32.500 0.260 0.000 1.100 68 K HN -0.259 8.157 8.250 0.147 -0.077 0.434 69 P HA 0.280 4.854 4.420 0.257 0.000 0.290 69 P C -1.775 175.772 177.300 0.411 0.000 1.276 69 P CA -0.585 62.682 63.100 0.279 0.000 0.808 69 P CB 0.851 32.632 31.700 0.136 0.000 0.966 70 W N 2.423 123.727 121.300 0.008 0.000 2.475 70 W HA 0.206 4.869 4.660 0.006 0.000 0.320 70 W C -0.499 176.023 176.519 0.005 0.000 1.022 70 W CA -1.720 55.629 57.345 0.006 0.000 1.240 70 W CB 1.524 30.988 29.460 0.006 0.000 1.328 70 W HN -0.140 8.307 8.180 0.444 0.000 0.439 71 E N 2.138 122.424 120.200 0.143 0.000 3.562 71 E HA -0.544 3.835 4.350 0.049 0.000 0.277 71 E C -0.846 175.809 176.600 0.091 0.000 1.503 71 E CA 2.066 58.523 56.400 0.095 0.000 2.178 71 E CB 0.037 29.803 29.700 0.111 0.000 2.019 71 E HN 0.252 8.640 8.360 0.047 0.000 0.466 72 V N -7.254 112.704 119.914 0.073 0.000 5.538 72 V HA 0.239 4.644 4.120 0.064 -0.247 0.108 72 V C 0.078 176.201 176.094 0.047 0.000 1.027 72 V CA 0.065 62.399 62.300 0.057 0.000 1.178 72 V CB 1.295 33.141 31.823 0.039 0.000 1.799 72 V HN 0.115 8.346 8.190 0.068 0.000 0.592 73 Q N -0.618 119.204 119.800 0.037 0.000 0.899 73 Q HA -0.362 3.992 4.340 0.024 0.000 0.367 73 Q C -0.001 176.014 176.000 0.025 0.000 1.049 73 Q CA 1.398 57.218 55.803 0.029 0.000 0.458 73 Q CB -0.808 27.950 28.738 0.033 0.000 5.210 73 Q HN 0.097 8.387 8.270 0.034 0.000 0.435 74 G N -0.540 108.272 108.800 0.020 0.000 3.440 74 G HA2 -0.012 3.957 3.960 0.015 0.000 0.263 74 G HA3 -0.012 3.955 3.960 0.012 0.000 0.263 74 G C -1.719 173.189 174.900 0.014 0.000 1.236 74 G CA -0.314 44.795 45.100 0.015 0.000 0.927 74 G HN 0.266 8.568 8.290 0.019 0.000 0.530 75 D N -3.560 116.852 120.400 0.018 0.000 2.721 75 D HA 0.082 4.727 4.640 0.010 0.000 0.221 75 D C -1.923 174.391 176.300 0.024 0.000 1.208 75 D CA -0.418 53.589 54.000 0.013 0.000 0.755 75 D CB 1.570 42.372 40.800 0.003 0.000 1.732 75 D HN -0.701 7.573 8.370 0.025 0.111 0.490 76 Q N -0.336 119.476 119.800 0.020 0.000 2.301 76 Q HA 0.340 4.729 4.340 0.082 0.000 0.267 76 Q C -1.123 174.869 176.000 -0.013 0.000 1.035 76 Q CA -1.404 54.427 55.803 0.047 0.000 0.856 76 Q CB 4.281 33.060 28.738 0.068 0.000 1.337 76 Q HN -0.052 8.223 8.270 0.009 0.000 0.450 77 K N 0.901 121.302 120.400 0.002 0.000 2.098 77 K HA 0.223 4.329 4.320 -0.356 0.000 0.258 77 K C -1.323 174.876 176.600 -0.669 0.000 0.973 77 K CA -0.371 55.692 56.287 -0.374 0.000 0.898 77 K CB 2.643 34.873 32.500 -0.450 0.000 1.057 77 K HN -0.257 8.103 8.250 0.184 0.000 0.447 78 C N -1.922 116.869 119.300 -0.848 0.000 2.994 78 C HA 0.842 5.423 4.460 -0.152 -0.212 0.305 78 C C -1.959 172.838 174.990 -0.322 0.000 1.251 78 C CA -3.416 55.351 59.018 -0.420 0.000 1.478 78 C CB 3.987 31.662 27.740 -0.108 0.000 1.922 78 C HN 0.623 8.383 8.230 -0.784 0.000 0.472 79 D N 2.547 123.030 120.400 0.139 0.000 2.329 79 D HA 0.384 5.060 4.640 0.060 0.000 0.232 79 D C -0.541 175.822 176.300 0.105 0.000 1.088 79 D CA -0.084 54.020 54.000 0.174 0.000 0.835 79 D CB 2.022 43.039 40.800 0.362 0.000 1.078 79 D HN -0.143 8.489 8.370 0.332 -0.063 0.495 80 I N 0.307 120.914 120.570 0.062 0.000 2.750 80 I HA 1.020 5.504 4.170 0.078 -0.267 0.308 80 I C -1.801 174.380 176.117 0.106 0.000 1.016 80 I CA -2.283 59.062 61.300 0.075 0.000 1.098 80 I CB 2.952 40.987 38.000 0.058 0.000 1.279 80 I HN -0.194 8.036 8.210 0.033 0.000 0.454 81 I N 1.068 121.706 120.570 0.114 0.000 2.406 81 I HA 0.233 4.502 4.170 0.165 0.000 0.290 81 I C -1.826 174.400 176.117 0.182 0.000 0.999 81 I CA -1.185 60.197 61.300 0.137 0.000 1.124 81 I CB 4.149 42.198 38.000 0.082 0.000 1.289 81 I HN -0.342 7.925 8.210 0.095 0.000 0.441 82 W N 8.641 129.969 121.300 0.046 0.000 2.438 82 W HA 0.217 4.911 4.660 0.057 0.000 0.324 82 W C -1.633 174.930 176.519 0.074 0.000 1.119 82 W CA -0.672 56.709 57.345 0.060 0.000 1.221 82 W CB 2.364 31.861 29.460 0.063 0.000 1.253 82 W HN 0.089 8.519 8.180 0.416 0.000 0.555 83 R N 5.198 125.161 120.500 -0.895 0.000 2.644 83 R HA 0.081 3.511 4.340 -1.516 0.000 0.257 83 R C -2.739 173.265 176.300 -0.494 0.000 1.082 83 R CA -0.719 54.819 56.100 -0.936 0.000 0.927 83 R CB 4.309 34.348 30.300 -0.434 0.000 1.258 83 R HN 0.036 8.018 8.270 -0.481 0.000 0.459 84 Y N 4.876 124.888 120.300 -0.481 0.000 2.717 84 Y HA 0.040 4.533 4.550 -0.095 0.000 0.329 84 Y C -1.111 174.725 175.900 -0.107 0.000 1.017 84 Y CA -0.443 57.559 58.100 -0.162 0.000 1.275 84 Y CB 0.094 38.534 38.460 -0.034 0.000 1.109 84 Y HN 0.424 8.467 8.280 -0.395 0.000 0.511 85 T N 5.164 119.490 114.554 -0.381 0.000 0.877 85 T HA -0.362 3.855 4.350 -0.222 0.000 0.737 85 T C -1.083 173.535 174.700 -0.137 0.000 0.986 85 T CA 1.254 63.189 62.100 -0.275 0.000 3.897 85 T CB 0.116 68.770 68.868 -0.357 0.000 2.204 85 T HN -0.000 8.029 8.240 -0.352 0.000 0.386 86 K N 3.563 123.903 120.400 -0.101 0.000 2.737 86 K HA 0.058 4.343 4.320 -0.058 0.000 0.222 86 K C -0.630 175.949 176.600 -0.034 0.000 1.609 86 K CA 0.323 56.569 56.287 -0.069 0.000 0.976 86 K CB 1.381 33.825 32.500 -0.094 0.000 1.947 86 K HN -0.250 7.943 8.250 -0.095 0.000 0.433 87 T N -4.385 110.154 114.554 -0.024 0.000 3.694 87 T HA -0.035 4.355 4.350 0.066 0.000 0.309 87 T C 0.756 175.476 174.700 0.034 0.000 0.869 87 T CA 1.148 63.259 62.100 0.019 0.000 1.060 87 T CB -0.115 68.740 68.868 -0.022 0.000 1.119 87 T HN -0.509 7.707 8.240 -0.040 0.000 0.576 88 Q N 3.428 123.213 119.800 -0.026 0.000 2.002 88 Q HA -0.247 4.059 4.340 -0.058 0.000 0.204 88 Q C 1.921 177.956 176.000 0.059 0.000 0.988 88 Q CA 3.817 59.610 55.803 -0.018 0.000 0.843 88 Q CB -0.047 28.662 28.738 -0.048 0.000 0.908 88 Q HN 0.395 8.634 8.270 -0.051 0.000 0.420 89 V N -1.330 118.598 119.914 0.022 0.000 2.515 89 V HA -0.388 3.752 4.120 0.033 0.000 0.250 89 V C 1.868 177.992 176.094 0.049 0.000 1.058 89 V CA 4.036 66.351 62.300 0.025 0.000 1.064 89 V CB -0.975 30.840 31.823 -0.013 0.000 0.675 89 V HN 0.013 8.196 8.190 -0.013 0.000 0.461 90 E N 0.366 120.606 120.200 0.065 0.000 2.110 90 E HA -0.308 4.080 4.350 0.064 0.000 0.193 90 E C 2.172 178.851 176.600 0.131 0.000 0.988 90 E CA 3.617 60.071 56.400 0.089 0.000 0.804 90 E CB -0.426 29.331 29.700 0.093 0.000 0.745 90 E HN 0.311 8.615 8.360 0.047 0.084 0.458 91 W N -0.552 120.720 121.300 -0.048 0.000 2.380 91 W HA -0.338 4.296 4.660 -0.044 0.000 0.317 91 W C 2.275 178.740 176.519 -0.090 0.000 1.196 91 W CA 4.786 62.098 57.345 -0.054 0.000 1.307 91 W CB 0.074 29.508 29.460 -0.043 0.000 1.157 91 W HN 0.004 8.265 8.180 0.321 0.111 0.483 92 L N -3.585 117.726 121.223 0.147 0.000 2.083 92 L HA -0.415 3.923 4.340 -0.003 0.000 0.209 92 L C 2.108 178.883 176.870 -0.158 0.000 1.083 92 L CA 3.713 58.554 54.840 0.002 0.000 0.752 92 L CB -0.991 41.087 42.059 0.031 0.000 0.899 92 L HN -0.526 7.835 8.230 0.217 0.000 0.433 93 K N -0.699 119.602 120.400 -0.165 0.000 2.057 93 K HA -0.317 3.790 4.320 -0.356 0.000 0.206 93 K C 2.386 178.417 176.600 -0.949 0.000 1.050 93 K CA 2.672 58.740 56.287 -0.365 0.000 0.935 93 K CB -0.523 31.934 32.500 -0.072 0.000 0.715 93 K HN 0.106 8.310 8.250 -0.059 0.010 0.439 94 R N -1.248 118.938 120.500 -0.523 0.000 2.105 94 R HA -0.380 3.768 4.340 -0.320 0.000 0.239 94 R C 2.531 178.518 176.300 -0.522 0.000 1.135 94 R CA 3.531 59.364 56.100 -0.446 0.000 0.967 94 R CB -0.173 30.009 30.300 -0.196 0.000 0.861 94 R HN -0.131 7.993 8.270 -0.243 0.000 0.442 95 K N -1.116 119.018 120.400 -0.444 0.000 2.147 95 K HA -0.257 3.893 4.320 -0.283 0.000 0.205 95 K C 2.128 178.539 176.600 -0.315 0.000 1.049 95 K CA 3.392 59.485 56.287 -0.322 0.000 0.936 95 K CB -0.446 31.912 32.500 -0.236 0.000 0.722 95 K HN -0.303 7.607 8.250 -0.397 0.102 0.446 96 G N -1.250 107.272 108.800 -0.464 0.000 2.418 96 G HA2 -0.214 3.634 3.960 -0.187 0.000 0.217 96 G HA3 -0.214 3.524 3.960 -0.371 0.000 0.217 96 G C 1.489 176.263 174.900 -0.211 0.000 1.158 96 G CA 2.222 47.121 45.100 -0.334 0.000 0.771 96 G HN -0.363 7.435 8.290 -0.595 0.135 0.545 97 Y N 0.977 121.250 120.300 -0.046 0.000 2.242 97 Y HA -0.180 4.350 4.550 -0.033 0.000 0.291 97 Y C 2.089 177.960 175.900 -0.048 0.000 1.137 97 Y CA 0.620 58.694 58.100 -0.043 0.000 1.181 97 Y CB -1.088 37.345 38.460 -0.046 0.000 0.989 97 Y HN -0.668 6.811 8.280 -1.336 0.000 0.527 98 L N 0.817 122.047 121.223 0.013 0.000 2.012 98 L HA -0.317 4.139 4.340 0.006 -0.113 0.210 98 L C 0.961 177.817 176.870 -0.024 0.000 1.073 98 L CA 2.951 57.778 54.840 -0.022 0.000 0.748 98 L CB -0.442 41.565 42.059 -0.088 0.000 0.891 98 L HN -0.402 7.774 8.230 -0.089 0.000 0.431 99 D N -3.601 116.772 120.400 -0.044 0.000 2.117 99 D HA -0.257 4.365 4.640 -0.030 0.000 0.197 99 D C 2.280 178.576 176.300 -0.006 0.000 0.987 99 D CA 2.815 56.797 54.000 -0.030 0.000 0.829 99 D CB 0.503 41.278 40.800 -0.042 0.000 0.961 99 D HN -0.444 7.880 8.370 -0.077 0.000 0.460 100 E N -1.588 118.619 120.200 0.013 0.000 2.015 100 E HA -0.157 4.204 4.350 0.018 0.000 0.191 100 E C 0.500 177.114 176.600 0.024 0.000 0.991 100 E CA 2.003 58.419 56.400 0.028 0.000 0.802 100 E CB 1.430 31.165 29.700 0.058 0.000 0.759 100 E HN -0.547 7.821 8.360 0.014 0.000 0.447 101 L N -8.513 112.730 121.223 0.033 0.000 2.485 101 L HA 0.401 4.748 4.340 0.011 0.000 0.245 101 L C -1.969 174.913 176.870 0.019 0.000 1.137 101 L CA -0.497 54.355 54.840 0.020 0.000 0.954 101 L CB 2.300 44.369 42.059 0.017 0.000 1.560 101 L HN 0.157 8.419 8.230 0.053 0.000 0.403 102 L N 0.000 121.228 121.223 0.009 0.000 2.949 102 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 102 L CA 0.000 54.842 54.840 0.003 0.000 0.813 102 L CB 0.000 42.067 42.059 0.013 0.000 0.961 102 L HN 0.000 8.233 8.230 0.005 0.000 0.502