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 1t4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSLSPQALA QPLLLQLFVD TRPLSQHIVQ RVKNILAAVE ATVPISLQVI DATA SEQUENCE NVADQPQLVE YYRLVVTPAL VKIGPGSRQV LSGIDLTDQL ANQLPQWLVQ DATA SEQUENCE QEGIF 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 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.633 117.333 115.700 -0.000 0.000 2.555 2 S HA -0.308 4.161 4.470 -0.001 0.000 0.270 2 S C 1.416 176.016 174.600 -0.001 0.000 1.365 2 S CA 1.172 59.372 58.200 -0.001 0.000 1.009 2 S CB 0.289 63.489 63.200 -0.001 0.000 0.818 2 S HN -0.193 8.116 8.310 -0.000 0.000 0.504 3 S N 0.346 116.046 115.700 -0.001 0.000 2.787 3 S HA -0.294 4.176 4.470 -0.001 0.000 0.427 3 S C -0.815 173.785 174.600 -0.001 0.000 0.869 3 S CA 1.684 59.883 58.200 -0.001 0.000 1.149 3 S CB -0.448 62.751 63.200 -0.001 0.000 0.737 3 S HN 0.593 8.903 8.310 -0.001 0.000 0.467 4 L N -6.457 114.766 121.223 -0.001 0.000 3.853 4 L HA -0.326 4.026 4.340 -0.000 -0.012 0.416 4 L C -1.277 175.593 176.870 -0.000 0.000 0.766 4 L CA 1.202 56.041 54.840 -0.000 0.000 2.383 4 L CB -0.937 41.121 42.059 -0.000 0.000 1.276 4 L HN 0.549 8.412 8.230 -0.001 0.367 0.597 5 S N 1.373 117.073 115.700 -0.000 0.000 2.480 5 S HA 0.309 4.779 4.470 -0.000 0.000 0.286 5 S C -1.796 172.804 174.600 -0.000 0.000 1.180 5 S CA -2.043 56.156 58.200 -0.000 0.000 1.075 5 S CB 0.867 64.067 63.200 -0.000 0.000 0.996 5 S HN -0.203 7.950 8.310 -0.001 0.156 0.487 6 P HA 0.081 4.501 4.420 0.000 0.000 0.237 6 P C -1.240 176.061 177.300 0.000 0.000 1.723 6 P CA -0.540 62.560 63.100 0.000 0.000 0.882 6 P CB -1.259 30.442 31.700 0.001 0.000 1.810 7 Q N -1.973 117.827 119.800 0.000 0.000 3.195 7 Q HA -0.009 4.332 4.340 0.000 0.000 0.175 7 Q C -1.951 174.049 176.000 -0.000 0.000 1.010 7 Q CA 0.351 56.154 55.803 0.000 0.000 1.149 7 Q CB 1.328 30.066 28.738 0.001 0.000 2.015 7 Q HN -0.451 7.735 8.270 -0.000 0.084 0.571 8 A N 4.204 127.023 122.820 -0.001 0.000 2.310 8 A HA 0.300 4.619 4.320 -0.001 0.000 0.300 8 A C -0.096 177.488 177.584 -0.001 0.000 1.269 8 A CA -0.213 51.824 52.037 -0.001 0.000 0.909 8 A CB -0.041 18.958 19.000 -0.002 0.000 1.144 8 A HN 0.087 8.236 8.150 -0.000 0.000 0.540 9 L N 0.665 121.887 121.223 -0.001 0.000 2.456 9 L HA 0.028 4.369 4.340 0.001 0.000 0.272 9 L C -0.067 176.802 176.870 -0.001 0.000 1.189 9 L CA -0.386 54.454 54.840 -0.000 0.000 0.846 9 L CB 0.244 42.303 42.059 0.000 0.000 1.111 9 L HN -0.061 8.168 8.230 -0.001 0.000 0.475 10 A N 2.258 125.078 122.820 -0.000 0.000 2.531 10 A HA -0.091 4.227 4.320 -0.003 0.000 0.236 10 A C -0.050 177.532 177.584 -0.003 0.000 1.062 10 A CA -0.085 51.951 52.037 -0.001 0.000 0.760 10 A CB 0.418 19.419 19.000 0.002 0.000 0.995 10 A HN 0.056 8.207 8.150 0.001 0.000 0.501 11 Q N 2.061 121.857 119.800 -0.007 0.000 2.296 11 Q HA 0.126 4.461 4.340 -0.007 0.000 0.262 11 Q C -1.645 174.349 176.000 -0.010 0.000 0.981 11 Q CA -1.956 53.842 55.803 -0.009 0.000 0.905 11 Q CB -0.268 28.462 28.738 -0.013 0.000 1.186 11 Q HN 0.157 8.422 8.270 -0.008 0.000 0.399 12 P HA -0.328 4.165 4.420 0.002 -0.072 0.264 12 P C -1.025 176.268 177.300 -0.013 0.000 1.173 12 P CA 0.193 63.290 63.100 -0.005 0.000 0.761 12 P CB 0.651 32.348 31.700 -0.005 0.000 0.794 13 L N 1.619 122.839 121.223 -0.005 0.000 2.513 13 L HA -0.150 4.257 4.340 -0.043 -0.093 0.272 13 L C -0.416 176.430 176.870 -0.039 0.000 1.187 13 L CA 0.035 54.861 54.840 -0.023 0.000 0.895 13 L CB 0.665 42.732 42.059 0.014 0.000 1.147 13 L HN -0.281 7.955 8.230 0.009 0.000 0.483 14 L N 7.046 128.226 121.223 -0.072 0.000 2.312 14 L HA 0.136 4.444 4.340 -0.052 0.000 0.287 14 L C -1.940 174.867 176.870 -0.104 0.000 1.091 14 L CA -0.430 54.365 54.840 -0.074 0.000 0.846 14 L CB -0.837 41.179 42.059 -0.071 0.000 1.219 14 L HN 1.162 9.197 8.230 -0.089 0.141 0.439 15 L N 4.741 125.922 121.223 -0.069 0.000 2.362 15 L HA 0.511 4.785 4.340 -0.109 0.000 0.271 15 L C -2.159 174.677 176.870 -0.056 0.000 1.002 15 L CA -1.934 52.869 54.840 -0.062 0.000 0.818 15 L CB 3.825 45.893 42.059 0.014 0.000 1.298 15 L HN 0.375 8.578 8.230 -0.046 0.000 0.420 16 Q N 1.641 121.402 119.800 -0.064 0.000 2.544 16 Q HA 0.881 5.330 4.340 -0.118 -0.180 0.291 16 Q C -2.013 173.936 176.000 -0.084 0.000 1.068 16 Q CA -1.533 54.202 55.803 -0.113 0.000 0.785 16 Q CB 4.908 33.537 28.738 -0.181 0.000 1.481 16 Q HN 0.009 8.246 8.270 -0.055 0.000 0.430 17 L N -0.074 121.045 121.223 -0.172 0.000 2.505 17 L HA 0.463 4.958 4.340 0.049 -0.125 0.266 17 L C -2.415 174.339 176.870 -0.193 0.000 0.954 17 L CA 0.014 54.810 54.840 -0.073 0.000 0.852 17 L CB 4.209 46.257 42.059 -0.018 0.000 1.282 17 L HN 0.613 8.681 8.230 -0.270 0.000 0.403 18 F N 6.386 126.341 119.950 0.009 0.000 2.411 18 F HA 0.682 5.445 4.527 0.021 -0.224 0.355 18 F C -0.279 175.536 175.800 0.025 0.000 1.117 18 F CA -0.603 57.408 58.000 0.020 0.000 1.139 18 F CB 1.270 40.287 39.000 0.028 0.000 1.120 18 F HN 0.975 9.376 8.300 0.349 0.108 0.493 19 V N -2.099 117.900 119.914 0.142 0.000 3.102 19 V HA 0.629 4.818 4.120 0.115 0.000 0.312 19 V C -1.624 174.527 176.094 0.096 0.000 1.135 19 V CA -2.964 59.398 62.300 0.102 0.000 1.022 19 V CB 3.906 35.761 31.823 0.054 0.000 1.056 19 V HN 0.238 8.478 8.190 0.084 0.000 0.436 20 D N 1.591 122.037 120.400 0.077 0.000 2.525 20 D HA 0.022 4.705 4.640 0.072 0.000 0.229 20 D C -0.236 176.092 176.300 0.046 0.000 1.202 20 D CA -0.282 53.757 54.000 0.064 0.000 0.828 20 D CB -0.426 40.410 40.800 0.059 0.000 1.008 20 D HN 0.688 9.100 8.370 0.072 0.000 0.493 21 T N -7.313 107.265 114.554 0.040 0.000 6.974 21 T HA -0.450 3.913 4.350 0.023 0.000 0.287 21 T C -0.766 173.952 174.700 0.029 0.000 2.146 21 T CA 1.359 63.476 62.100 0.029 0.000 3.451 21 T CB -1.379 67.504 68.868 0.024 0.000 1.630 21 T HN -0.108 8.073 8.240 0.043 0.085 1.173 22 R N 1.524 122.047 120.500 0.038 0.000 2.491 22 R HA 0.297 4.657 4.340 0.034 0.000 0.283 22 R C -0.464 175.863 176.300 0.046 0.000 1.072 22 R CA -1.639 54.484 56.100 0.040 0.000 1.048 22 R CB -0.161 30.166 30.300 0.044 0.000 0.983 22 R HN -0.834 7.536 8.270 0.043 -0.074 0.450 23 P HA -0.265 4.168 4.420 0.022 0.000 0.217 23 P C 1.266 178.628 177.300 0.103 0.000 1.151 23 P CA 2.640 65.768 63.100 0.046 0.000 0.849 23 P CB -0.125 31.597 31.700 0.037 0.000 0.787 24 L N -2.707 118.587 121.223 0.118 0.000 2.043 24 L HA -0.309 4.170 4.340 0.233 0.000 0.212 24 L C 1.354 178.303 176.870 0.132 0.000 1.075 24 L CA 3.488 58.415 54.840 0.145 0.000 0.752 24 L CB -0.535 41.569 42.059 0.075 0.000 0.891 24 L HN 0.010 8.276 8.230 0.088 0.017 0.432 25 S N -0.371 115.382 115.700 0.089 0.000 2.356 25 S HA -0.444 4.069 4.470 0.071 0.000 0.223 25 S C 2.190 176.836 174.600 0.076 0.000 1.032 25 S CA 3.279 61.523 58.200 0.074 0.000 1.005 25 S CB -0.645 62.591 63.200 0.060 0.000 0.867 25 S HN -0.168 8.090 8.310 0.077 0.098 0.449 26 Q N 0.241 120.080 119.800 0.067 0.000 2.226 26 Q HA -0.319 4.040 4.340 0.032 0.000 0.204 26 Q C 2.321 178.363 176.000 0.070 0.000 0.975 26 Q CA 2.681 58.510 55.803 0.043 0.000 0.866 26 Q CB -0.442 28.302 28.738 0.010 0.000 0.915 26 Q HN -0.548 7.692 8.270 0.063 0.067 0.440 27 H N 2.064 121.140 119.070 0.009 0.000 2.276 27 H HA -0.143 4.416 4.556 0.006 0.000 0.301 27 H C 2.542 177.875 175.328 0.008 0.000 1.073 27 H CA 3.124 59.176 56.048 0.008 0.000 1.311 27 H CB 0.386 30.152 29.762 0.008 0.000 1.379 27 H HN 0.329 8.536 8.280 0.186 0.185 0.494 28 I N -0.683 119.990 120.570 0.171 0.000 2.361 28 I HA -0.520 3.681 4.170 0.051 0.000 0.251 28 I C 1.700 177.861 176.117 0.073 0.000 1.133 28 I CA 4.122 65.469 61.300 0.078 0.000 1.413 28 I CB -0.240 37.787 38.000 0.046 0.000 1.073 28 I HN 0.710 8.897 8.210 0.171 0.126 0.424 29 V N 1.429 121.387 119.914 0.073 0.000 2.287 29 V HA -0.675 3.470 4.120 0.042 0.000 0.248 29 V C 1.813 177.935 176.094 0.046 0.000 1.053 29 V CA 5.152 67.481 62.300 0.048 0.000 1.027 29 V CB -0.437 31.407 31.823 0.034 0.000 0.646 29 V HN 0.692 8.716 8.190 0.086 0.218 0.447 30 Q N -1.636 118.199 119.800 0.058 0.000 2.096 30 Q HA -0.331 4.027 4.340 0.030 0.000 0.204 30 Q C 2.852 178.882 176.000 0.051 0.000 0.982 30 Q CA 3.020 58.853 55.803 0.049 0.000 0.850 30 Q CB -0.918 27.853 28.738 0.055 0.000 0.901 30 Q HN -0.490 7.825 8.270 0.075 0.000 0.422 31 R N -0.190 120.350 120.500 0.066 0.000 2.081 31 R HA -0.293 4.069 4.340 0.037 0.000 0.235 31 R C 2.620 178.935 176.300 0.026 0.000 1.131 31 R CA 3.464 59.589 56.100 0.042 0.000 0.960 31 R CB -0.102 30.217 30.300 0.032 0.000 0.856 31 R HN -0.612 7.626 8.270 0.093 0.088 0.436 32 V N 1.091 121.025 119.914 0.032 0.000 2.261 32 V HA -0.572 3.562 4.120 0.024 0.000 0.246 32 V C 1.602 177.714 176.094 0.030 0.000 1.047 32 V CA 5.070 67.389 62.300 0.032 0.000 1.015 32 V CB -0.241 31.608 31.823 0.044 0.000 0.642 32 V HN 0.583 8.604 8.190 0.041 0.193 0.446 33 K N -0.775 119.642 120.400 0.028 0.000 2.057 33 K HA -0.418 3.917 4.320 0.025 0.000 0.207 33 K C 2.737 179.348 176.600 0.018 0.000 1.049 33 K CA 3.818 60.119 56.287 0.023 0.000 0.931 33 K CB -0.433 32.078 32.500 0.018 0.000 0.714 33 K HN 0.672 8.820 8.250 0.030 0.120 0.440 34 N N -0.331 118.379 118.700 0.018 0.000 2.120 34 N HA -0.268 4.478 4.740 0.011 0.000 0.188 34 N C 1.856 177.369 175.510 0.006 0.000 1.024 34 N CA 2.975 56.032 53.050 0.013 0.000 0.852 34 N CB -0.099 38.397 38.487 0.016 0.000 1.003 34 N HN 0.242 8.512 8.380 0.022 0.124 0.424 35 I N -1.221 119.351 120.570 0.003 0.000 2.163 35 I HA -0.371 3.791 4.170 -0.014 0.000 0.240 35 I C 2.512 178.625 176.117 -0.006 0.000 1.081 35 I CA 3.356 64.650 61.300 -0.010 0.000 1.353 35 I CB 0.206 38.192 38.000 -0.024 0.000 1.054 35 I HN -0.038 8.068 8.210 0.007 0.108 0.407 36 L N -0.354 120.875 121.223 0.009 0.000 2.012 36 L HA -0.380 3.974 4.340 0.024 0.000 0.210 36 L C 2.283 179.166 176.870 0.021 0.000 1.073 36 L CA 3.041 57.896 54.840 0.026 0.000 0.748 36 L CB -0.701 41.389 42.059 0.051 0.000 0.891 36 L HN 0.267 8.505 8.230 0.014 0.000 0.431 37 A N -2.774 120.056 122.820 0.016 0.000 2.216 37 A HA -0.171 4.158 4.320 0.015 0.000 0.214 37 A C 0.431 178.020 177.584 0.007 0.000 1.160 37 A CA 1.689 53.734 52.037 0.013 0.000 0.725 37 A CB -0.722 18.284 19.000 0.011 0.000 0.784 37 A HN 0.054 8.105 8.150 0.017 0.109 0.472 38 A N -3.273 119.549 122.820 0.003 0.000 2.081 38 A HA -0.018 4.301 4.320 -0.001 0.000 0.214 38 A C 0.897 178.479 177.584 -0.003 0.000 1.158 38 A CA 1.258 53.294 52.037 -0.002 0.000 0.724 38 A CB 0.426 19.421 19.000 -0.008 0.000 0.826 38 A HN -0.333 7.661 8.150 0.003 0.158 0.463 39 V N -1.745 118.169 119.914 -0.000 0.000 3.590 39 V HA 0.001 4.119 4.120 -0.004 0.000 0.265 39 V C 0.266 176.366 176.094 0.010 0.000 1.239 39 V CA -0.122 62.179 62.300 0.001 0.000 1.117 39 V CB 0.371 32.195 31.823 0.001 0.000 0.818 39 V HN -0.471 7.568 8.190 0.003 0.153 0.451 40 E N -1.612 118.596 120.200 0.013 0.000 3.548 40 E HA -0.465 3.894 4.350 0.016 0.000 0.475 40 E C -1.545 175.066 176.600 0.018 0.000 1.657 40 E CA 1.839 58.247 56.400 0.014 0.000 1.249 40 E CB -0.264 29.442 29.700 0.009 0.000 1.236 40 E HN -0.501 7.827 8.360 0.012 0.039 0.402 41 A N -3.791 119.037 122.820 0.014 0.000 2.528 41 A HA -0.151 4.177 4.320 0.013 0.000 0.683 41 A C -0.382 177.212 177.584 0.015 0.000 0.213 41 A CA 0.231 52.278 52.037 0.016 0.000 0.072 41 A CB -0.964 18.050 19.000 0.023 0.000 3.954 41 A HN -0.341 7.815 8.150 0.011 0.000 0.547 42 T N -2.365 112.198 114.554 0.014 0.000 3.160 42 T HA -0.171 4.185 4.350 0.010 0.000 0.257 42 T C -0.523 174.186 174.700 0.014 0.000 1.147 42 T CA 1.110 63.218 62.100 0.012 0.000 1.064 42 T CB 0.088 68.962 68.868 0.010 0.000 0.949 42 T HN 0.367 8.616 8.240 0.015 0.000 0.526 43 V N -1.903 118.023 119.914 0.020 0.000 2.315 43 V HA 0.555 4.684 4.120 0.016 0.000 0.265 43 V C -2.644 173.467 176.094 0.028 0.000 1.019 43 V CA -4.100 58.213 62.300 0.022 0.000 0.824 43 V CB 0.002 31.841 31.823 0.026 0.000 1.072 43 V HN -0.595 7.519 8.190 0.022 0.089 0.448 44 P HA 0.077 4.514 4.420 0.029 0.000 0.269 44 P C -1.040 176.277 177.300 0.027 0.000 1.209 44 P CA -0.515 62.600 63.100 0.024 0.000 0.776 44 P CB 0.932 32.641 31.700 0.015 0.000 0.876 45 I N 0.296 120.888 120.570 0.037 0.000 2.488 45 I HA 0.160 4.454 4.170 0.031 -0.106 0.299 45 I C -0.058 176.073 176.117 0.022 0.000 0.984 45 I CA -0.745 60.579 61.300 0.040 0.000 1.250 45 I CB 1.533 39.580 38.000 0.078 0.000 1.389 45 I HN -0.011 8.223 8.210 0.040 0.000 0.488 46 S N 4.173 119.878 115.700 0.008 0.000 2.420 46 S HA 0.274 4.743 4.470 -0.001 0.000 0.313 46 S C -1.575 173.019 174.600 -0.009 0.000 1.079 46 S CA -1.283 56.914 58.200 -0.004 0.000 1.104 46 S CB 0.623 63.814 63.200 -0.015 0.000 0.969 46 S HN 0.838 9.035 8.310 0.003 0.115 0.471 47 L N 8.244 129.463 121.223 -0.006 0.000 2.257 47 L HA 0.328 4.827 4.340 -0.012 -0.166 0.290 47 L C -0.914 175.934 176.870 -0.036 0.000 1.044 47 L CA -0.611 54.222 54.840 -0.013 0.000 0.810 47 L CB 0.763 42.824 42.059 0.003 0.000 1.193 47 L HN 0.663 8.892 8.230 -0.002 0.000 0.425 48 Q N 6.753 126.515 119.800 -0.063 0.000 2.321 48 Q HA 0.333 4.631 4.340 -0.072 0.000 0.270 48 Q C -1.833 174.080 176.000 -0.145 0.000 1.032 48 Q CA -1.411 54.337 55.803 -0.090 0.000 0.784 48 Q CB 3.972 32.655 28.738 -0.093 0.000 1.264 48 Q HN 0.201 8.431 8.270 -0.067 0.000 0.448 49 V N 4.706 124.537 119.914 -0.137 0.000 2.567 49 V HA 0.454 4.648 4.120 -0.222 -0.207 0.289 49 V C -0.325 175.617 176.094 -0.253 0.000 1.049 49 V CA -0.529 61.661 62.300 -0.183 0.000 0.969 49 V CB 1.186 32.949 31.823 -0.101 0.000 0.995 49 V HN 0.331 8.461 8.190 -0.100 0.000 0.471 50 I N 6.337 126.650 120.570 -0.429 0.000 2.389 50 I HA 0.147 4.163 4.170 -0.256 0.000 0.288 50 I C -1.816 174.199 176.117 -0.171 0.000 0.999 50 I CA -1.308 59.728 61.300 -0.440 0.000 1.129 50 I CB 2.256 39.612 38.000 -1.073 0.000 1.288 50 I HN 0.961 8.757 8.210 -0.502 0.112 0.444 51 N N 8.106 126.788 118.700 -0.031 0.000 2.415 51 N HA 0.172 5.117 4.740 0.053 -0.173 0.250 51 N C 1.812 177.404 175.510 0.137 0.000 1.127 51 N CA 0.170 53.251 53.050 0.051 0.000 0.945 51 N CB -0.050 38.456 38.487 0.030 0.000 1.196 51 N HN 0.575 8.928 8.380 -0.044 0.000 0.499 52 V N 2.648 122.690 119.914 0.213 0.000 2.568 52 V HA -0.252 4.051 4.120 0.304 0.000 0.253 52 V C 0.247 176.418 176.094 0.128 0.000 1.072 52 V CA 2.464 64.900 62.300 0.227 0.000 1.084 52 V CB -0.685 31.259 31.823 0.200 0.000 0.676 52 V HN -0.232 8.083 8.190 0.210 0.000 0.469 53 A N -1.738 121.139 122.820 0.095 0.000 2.167 53 A HA -0.086 4.270 4.320 0.060 0.000 0.214 53 A C 0.495 178.114 177.584 0.058 0.000 1.151 53 A CA 1.645 53.720 52.037 0.064 0.000 0.735 53 A CB 0.131 19.161 19.000 0.050 0.000 0.802 53 A HN 0.212 8.389 8.150 0.095 0.031 0.467 54 D N -1.917 118.523 120.400 0.067 0.000 2.324 54 D HA 0.032 4.697 4.640 0.042 0.000 0.212 54 D C 0.295 176.633 176.300 0.065 0.000 0.984 54 D CA 1.489 55.521 54.000 0.054 0.000 0.885 54 D CB 1.227 42.053 40.800 0.043 0.000 0.996 54 D HN 0.143 8.354 8.370 0.084 0.209 0.505 55 Q N -3.537 116.321 119.800 0.098 0.000 3.605 55 Q HA 0.534 4.919 4.340 0.075 0.000 0.222 55 Q C -2.498 173.581 176.000 0.132 0.000 0.915 55 Q CA -2.183 53.684 55.803 0.106 0.000 0.731 55 Q CB 0.458 29.268 28.738 0.120 0.000 1.423 55 Q HN -0.340 7.913 8.270 0.120 0.089 0.446 56 P HA -0.131 4.337 4.420 0.081 0.000 0.242 56 P C 0.731 178.061 177.300 0.049 0.000 1.197 56 P CA 1.023 64.165 63.100 0.070 0.000 0.765 56 P CB 0.233 31.962 31.700 0.049 0.000 0.936 57 Q N -1.028 118.804 119.800 0.054 0.000 2.083 57 Q HA -0.222 4.134 4.340 0.026 0.000 0.198 57 Q C 1.220 177.242 176.000 0.037 0.000 0.969 57 Q CA 3.097 58.921 55.803 0.035 0.000 0.838 57 Q CB -0.219 28.532 28.738 0.022 0.000 0.900 57 Q HN 0.119 8.339 8.270 0.064 0.088 0.436 58 L N -4.259 117.004 121.223 0.067 0.000 2.291 58 L HA -0.016 4.301 4.340 -0.038 0.000 0.214 58 L C 1.539 178.470 176.870 0.101 0.000 1.120 58 L CA 2.584 57.469 54.840 0.075 0.000 0.799 58 L CB -1.252 40.940 42.059 0.222 0.000 0.925 58 L HN -0.633 7.656 8.230 0.099 0.000 0.446 59 V N 1.059 120.987 119.914 0.022 0.000 2.358 59 V HA -0.512 3.399 4.120 -0.348 0.000 0.246 59 V C 1.955 178.018 176.094 -0.051 0.000 1.047 59 V CA 3.600 65.816 62.300 -0.140 0.000 1.035 59 V CB -1.005 30.732 31.823 -0.144 0.000 0.658 59 V HN -0.499 7.602 8.190 0.059 0.124 0.452 60 E N -1.419 118.770 120.200 -0.019 0.000 2.150 60 E HA -0.354 3.974 4.350 -0.037 0.000 0.193 60 E C 2.954 179.524 176.600 -0.050 0.000 0.985 60 E CA 2.658 59.043 56.400 -0.026 0.000 0.814 60 E CB -0.253 29.442 29.700 -0.010 0.000 0.752 60 E HN -0.643 7.717 8.360 -0.001 0.000 0.466 61 Y N 2.147 122.328 120.300 -0.199 0.000 2.128 61 Y HA -0.416 3.994 4.550 -0.233 0.000 0.284 61 Y C 0.785 176.463 175.900 -0.370 0.000 1.154 61 Y CA 3.396 61.296 58.100 -0.333 0.000 1.149 61 Y CB 0.252 38.397 38.460 -0.524 0.000 0.976 61 Y HN -0.682 7.523 8.280 0.051 0.105 0.505 62 Y N -5.796 114.488 120.300 -0.027 0.000 2.470 62 Y HA -0.123 4.328 4.550 -0.165 0.000 0.302 62 Y C -0.856 174.960 175.900 -0.141 0.000 1.194 62 Y CA 0.893 58.928 58.100 -0.108 0.000 1.271 62 Y CB -0.998 37.418 38.460 -0.073 0.000 1.092 62 Y HN -0.683 7.547 8.280 -0.081 0.001 0.513 63 R N -6.315 114.149 120.500 -0.060 0.000 4.024 63 R HA -0.500 3.866 4.340 -0.067 -0.066 0.372 63 R C -0.360 175.921 176.300 -0.031 0.000 1.192 63 R CA 1.245 57.313 56.100 -0.054 0.000 1.183 63 R CB -2.259 28.006 30.300 -0.057 0.000 1.672 63 R HN 0.135 8.077 8.270 -0.127 0.252 0.571 64 L N 0.493 121.701 121.223 -0.024 0.000 2.678 64 L HA -0.178 4.129 4.340 -0.055 0.000 0.276 64 L C -0.659 176.166 176.870 -0.076 0.000 1.142 64 L CA 1.389 56.183 54.840 -0.077 0.000 0.961 64 L CB -1.742 40.190 42.059 -0.211 0.000 1.291 64 L HN -0.166 7.922 8.230 0.021 0.155 0.476 65 V N 3.488 123.376 119.914 -0.042 0.000 3.556 65 V HA 0.082 4.185 4.120 -0.029 0.000 0.287 65 V C -0.602 175.485 176.094 -0.011 0.000 1.422 65 V CA 0.041 62.326 62.300 -0.026 0.000 1.038 65 V CB 1.013 32.826 31.823 -0.017 0.000 0.850 65 V HN -0.306 7.865 8.190 -0.033 0.000 0.437 66 V N -3.778 116.131 119.914 -0.009 0.000 2.630 66 V HA 0.242 4.369 4.120 0.012 0.000 0.305 66 V C -1.349 174.760 176.094 0.025 0.000 1.046 66 V CA -1.357 60.948 62.300 0.009 0.000 0.934 66 V CB 1.793 33.623 31.823 0.011 0.000 1.003 66 V HN -0.851 7.328 8.190 -0.018 0.000 0.451 67 T N -0.730 113.847 114.554 0.038 0.000 2.916 67 T HA 0.363 4.836 4.350 0.078 -0.076 0.305 67 T C -2.194 172.538 174.700 0.053 0.000 1.119 67 T CA -3.443 58.694 62.100 0.062 0.000 1.008 67 T CB 1.401 70.315 68.868 0.075 0.000 1.129 67 T HN -0.281 7.978 8.240 0.031 0.000 0.480 68 P HA 0.290 4.888 4.420 0.106 -0.114 0.274 68 P C -2.047 175.307 177.300 0.090 0.000 1.256 68 P CA -0.886 62.264 63.100 0.085 0.000 0.795 68 P CB 1.059 32.804 31.700 0.074 0.000 1.038 69 A N -2.941 119.958 122.820 0.131 0.000 2.612 69 A HA 0.476 4.924 4.320 0.095 -0.071 0.293 69 A C -2.860 174.831 177.584 0.178 0.000 1.075 69 A CA -0.527 51.589 52.037 0.131 0.000 0.680 69 A CB 3.841 22.905 19.000 0.106 0.000 1.279 69 A HN 0.339 8.587 8.150 0.164 0.000 0.411 70 L N 0.223 121.533 121.223 0.146 0.000 2.381 70 L HA 0.664 5.207 4.340 0.154 -0.111 0.268 70 L C -2.459 174.487 176.870 0.127 0.000 0.997 70 L CA -1.511 53.416 54.840 0.145 0.000 0.818 70 L CB 4.609 46.748 42.059 0.132 0.000 1.310 70 L HN 1.219 9.384 8.230 0.118 0.136 0.416 71 V N 3.562 123.533 119.914 0.094 0.000 2.612 71 V HA 0.432 4.704 4.120 0.000 -0.151 0.301 71 V C -1.866 174.177 176.094 -0.085 0.000 1.059 71 V CA -1.134 61.164 62.300 -0.003 0.000 0.886 71 V CB 3.181 34.967 31.823 -0.063 0.000 1.007 71 V HN 0.546 8.682 8.190 0.091 0.108 0.426 72 K N 7.319 127.616 120.400 -0.171 0.000 2.227 72 K HA 0.352 4.621 4.320 -0.271 -0.111 0.280 72 K C 0.014 176.453 176.600 -0.267 0.000 1.041 72 K CA -0.807 55.280 56.287 -0.332 0.000 0.905 72 K CB 1.737 33.763 32.500 -0.790 0.000 1.068 72 K HN 0.074 8.242 8.250 -0.137 0.000 0.470 73 I N -0.163 120.282 120.570 -0.209 0.000 3.708 73 I HA 0.354 4.454 4.170 -0.117 0.000 0.302 73 I C 0.134 176.168 176.117 -0.138 0.000 1.255 73 I CA -1.044 60.175 61.300 -0.136 0.000 1.362 73 I CB 0.401 38.355 38.000 -0.077 0.000 1.100 73 I HN 0.377 8.467 8.210 -0.200 0.000 0.434 74 G N -0.858 107.830 108.800 -0.186 0.000 2.356 74 G HA2 0.003 3.844 3.960 -0.198 0.000 0.288 74 G HA3 0.003 3.897 3.960 -0.109 0.000 0.288 74 G C -3.303 171.514 174.900 -0.139 0.000 1.302 74 G CA -0.079 44.925 45.100 -0.160 0.000 0.887 74 G HN -0.783 7.372 8.290 -0.224 0.000 0.521 75 P HA -0.026 4.352 4.420 -0.070 0.000 0.271 75 P C -0.193 177.043 177.300 -0.106 0.000 1.244 75 P CA 0.222 63.274 63.100 -0.080 0.000 0.793 75 P CB 0.537 32.209 31.700 -0.047 0.000 0.984 76 G N -2.567 106.185 108.800 -0.080 0.000 2.587 76 G HA2 -0.232 3.696 3.960 -0.053 0.000 0.212 76 G HA3 -0.232 3.670 3.960 -0.096 0.000 0.212 76 G C -1.395 173.449 174.900 -0.094 0.000 1.327 76 G CA -0.748 44.303 45.100 -0.081 0.000 0.898 76 G HN -0.056 8.199 8.290 -0.059 0.000 0.551 77 S N 0.531 116.177 115.700 -0.091 0.000 2.600 77 S HA -0.005 4.433 4.470 -0.054 0.000 0.265 77 S C -0.198 174.327 174.600 -0.125 0.000 1.325 77 S CA 0.067 58.221 58.200 -0.077 0.000 1.002 77 S CB 0.984 64.156 63.200 -0.046 0.000 0.921 77 S HN 0.046 8.309 8.310 -0.079 0.000 0.554 78 R N 1.050 121.501 120.500 -0.082 0.000 2.500 78 R HA 0.341 4.737 4.340 -0.162 -0.153 0.277 78 R C -0.392 175.861 176.300 -0.078 0.000 1.026 78 R CA -0.075 55.967 56.100 -0.097 0.000 1.058 78 R CB 1.177 31.460 30.300 -0.029 0.000 1.078 78 R HN 0.238 8.481 8.270 -0.044 0.000 0.509 79 Q N 2.560 122.301 119.800 -0.099 0.000 2.418 79 Q HA 0.205 4.554 4.340 0.016 0.000 0.282 79 Q C -2.597 173.403 176.000 -0.001 0.000 1.044 79 Q CA -0.958 54.837 55.803 -0.014 0.000 0.813 79 Q CB 4.660 33.432 28.738 0.057 0.000 1.428 79 Q HN 0.077 8.256 8.270 -0.152 0.000 0.402 80 V N 2.196 122.134 119.914 0.041 0.000 2.443 80 V HA 0.359 4.602 4.120 0.019 -0.112 0.293 80 V C -0.943 175.195 176.094 0.073 0.000 1.021 80 V CA -0.790 61.532 62.300 0.036 0.000 0.848 80 V CB 0.638 32.469 31.823 0.013 0.000 0.998 80 V HN 0.269 8.493 8.190 0.056 0.000 0.424 81 L N 8.782 130.064 121.223 0.098 0.000 2.313 81 L HA 0.306 4.697 4.340 0.086 0.000 0.283 81 L C -1.715 175.202 176.870 0.077 0.000 1.013 81 L CA -0.798 54.102 54.840 0.100 0.000 0.816 81 L CB 1.269 43.411 42.059 0.140 0.000 1.236 81 L HN 1.240 9.420 8.230 0.101 0.111 0.419 82 S N 2.149 117.883 115.700 0.056 0.000 2.643 82 S HA 0.086 4.590 4.470 0.058 0.000 0.270 82 S C -0.812 173.808 174.600 0.033 0.000 1.166 82 S CA -0.901 57.328 58.200 0.048 0.000 0.815 82 S CB 1.668 64.891 63.200 0.039 0.000 1.139 82 S HN 0.161 8.500 8.310 0.050 0.000 0.472 83 G N 3.996 112.814 108.800 0.029 0.000 2.638 83 G HA2 -0.339 3.632 3.960 0.018 0.000 0.269 83 G HA3 -0.339 3.630 3.960 0.016 0.000 0.269 83 G C 0.115 175.023 174.900 0.013 0.000 1.141 83 G CA 0.108 45.219 45.100 0.019 0.000 1.081 83 G HN -0.033 8.278 8.290 0.035 0.000 0.527 84 I N -8.300 112.279 120.570 0.015 0.000 3.152 84 I HA -0.551 3.623 4.170 0.007 0.000 0.287 84 I C -1.006 175.108 176.117 -0.004 0.000 0.764 84 I CA 2.177 63.479 61.300 0.003 0.000 1.605 84 I CB -0.832 37.163 38.000 -0.007 0.000 1.158 84 I HN 0.009 8.232 8.210 0.023 0.000 0.461 85 D N -3.872 116.531 120.400 0.004 0.000 2.349 85 D HA -0.060 4.574 4.640 -0.011 0.000 0.214 85 D C 1.074 177.375 176.300 0.003 0.000 1.063 85 D CA -0.627 53.372 54.000 -0.002 0.000 0.847 85 D CB -0.074 40.727 40.800 0.001 0.000 0.933 85 D HN 0.150 8.323 8.370 0.012 0.203 0.513 86 L N -0.161 121.072 121.223 0.016 0.000 2.034 86 L HA -0.449 3.917 4.340 0.042 0.000 0.217 86 L C 1.832 178.705 176.870 0.004 0.000 1.077 86 L CA 4.534 59.391 54.840 0.028 0.000 0.769 86 L CB -0.692 41.394 42.059 0.045 0.000 0.890 86 L HN -0.067 8.100 8.230 0.019 0.074 0.435 87 T N -6.653 107.896 114.554 -0.008 0.000 2.788 87 T HA -0.386 3.948 4.350 -0.027 0.000 0.268 87 T C 1.696 176.369 174.700 -0.045 0.000 1.044 87 T CA 3.717 65.801 62.100 -0.026 0.000 1.139 87 T CB -0.674 68.179 68.868 -0.025 0.000 0.867 87 T HN 0.067 8.301 8.240 -0.005 0.003 0.454 88 D N 1.952 122.330 120.400 -0.037 0.000 2.103 88 D HA -0.114 4.497 4.640 -0.049 0.000 0.199 88 D C 2.175 178.442 176.300 -0.056 0.000 0.978 88 D CA 2.723 56.697 54.000 -0.043 0.000 0.829 88 D CB -0.547 40.235 40.800 -0.030 0.000 0.981 88 D HN -0.306 7.935 8.370 -0.026 0.112 0.464 89 Q N 0.040 119.816 119.800 -0.040 0.000 2.079 89 Q HA -0.246 4.068 4.340 -0.044 0.000 0.200 89 Q C 2.599 178.536 176.000 -0.105 0.000 0.974 89 Q CA 2.948 58.726 55.803 -0.041 0.000 0.840 89 Q CB 0.389 29.132 28.738 0.009 0.000 0.898 89 Q HN 0.350 8.490 8.270 -0.023 0.116 0.430 90 L N -0.113 121.047 121.223 -0.104 0.000 1.970 90 L HA -0.390 3.768 4.340 -0.302 0.000 0.212 90 L C 1.327 177.984 176.870 -0.354 0.000 1.071 90 L CA 3.355 58.060 54.840 -0.225 0.000 0.751 90 L CB -0.600 41.399 42.059 -0.100 0.000 0.889 90 L HN 0.686 8.745 8.230 -0.051 0.139 0.432 91 A N -1.702 120.990 122.820 -0.214 0.000 1.948 91 A HA -0.388 3.806 4.320 -0.211 0.000 0.220 91 A C 1.779 179.224 177.584 -0.232 0.000 1.177 91 A CA 3.095 55.012 52.037 -0.199 0.000 0.636 91 A CB -1.017 17.912 19.000 -0.119 0.000 0.815 91 A HN -0.091 7.866 8.150 -0.144 0.107 0.449 92 N N -3.283 115.290 118.700 -0.211 0.000 2.333 92 N HA 0.001 4.648 4.740 -0.156 0.000 0.178 92 N C 2.405 177.748 175.510 -0.279 0.000 1.018 92 N CA 2.171 55.110 53.050 -0.185 0.000 0.882 92 N CB 0.081 38.501 38.487 -0.111 0.000 0.984 92 N HN -0.589 7.574 8.380 -0.181 0.108 0.434 93 Q N 0.176 119.724 119.800 -0.420 0.000 2.187 93 Q HA -0.096 4.211 4.340 -0.318 -0.158 0.199 93 Q C 2.486 177.534 176.000 -1.586 0.000 0.957 93 Q CA 1.147 56.556 55.803 -0.657 0.000 0.857 93 Q CB 0.101 28.616 28.738 -0.371 0.000 0.929 93 Q HN 0.550 8.380 8.270 -0.375 0.214 0.453 94 L N 1.112 121.483 121.223 -1.420 0.000 1.956 94 L HA -0.188 3.204 4.340 -1.581 0.000 0.216 94 L C -1.624 174.931 176.870 -0.524 0.000 1.073 94 L CA 5.289 59.459 54.840 -1.116 0.000 0.762 94 L CB -2.703 39.024 42.059 -0.552 0.000 0.889 94 L HN 0.905 8.404 8.230 -1.004 0.128 0.433 95 P HA -0.344 4.017 4.420 -0.099 0.000 0.216 95 P C 2.291 179.538 177.300 -0.090 0.000 1.154 95 P CA 3.109 66.116 63.100 -0.155 0.000 0.865 95 P CB -0.924 30.696 31.700 -0.132 0.000 0.789 96 Q N -3.469 116.251 119.800 -0.133 0.000 2.167 96 Q HA -0.311 4.049 4.340 0.032 0.000 0.202 96 Q C 2.222 178.358 176.000 0.228 0.000 0.970 96 Q CA 2.667 58.488 55.803 0.031 0.000 0.855 96 Q CB -0.502 28.269 28.738 0.056 0.000 0.911 96 Q HN -0.401 7.615 8.270 -0.270 0.091 0.438 97 W N -1.722 119.573 121.300 -0.008 0.000 2.378 97 W HA -0.219 4.435 4.660 -0.009 0.000 0.313 97 W C 2.998 179.512 176.519 -0.008 0.000 1.197 97 W CA 0.836 58.176 57.345 -0.008 0.000 1.304 97 W CB -0.732 28.724 29.460 -0.007 0.000 1.148 97 W HN -0.106 7.855 8.180 -0.124 0.145 0.494 98 L N -2.575 118.779 121.223 0.220 0.000 2.083 98 L HA -0.266 4.145 4.340 0.119 0.000 0.209 98 L C 1.592 178.509 176.870 0.078 0.000 1.083 98 L CA 2.642 57.552 54.840 0.116 0.000 0.752 98 L CB -0.288 41.809 42.059 0.064 0.000 0.899 98 L HN -0.151 8.191 8.230 0.188 0.000 0.433 99 V N -4.069 115.886 119.914 0.068 0.000 3.444 99 V HA -0.206 3.933 4.120 0.031 0.000 0.271 99 V C 0.337 176.462 176.094 0.052 0.000 1.188 99 V CA 0.994 63.320 62.300 0.044 0.000 1.168 99 V CB -0.110 31.729 31.823 0.027 0.000 0.810 99 V HN 0.075 8.182 8.190 0.071 0.126 0.500 100 Q N -1.262 118.587 119.800 0.080 0.000 2.145 100 Q HA -0.484 3.959 4.340 0.080 -0.054 0.361 100 Q C -0.796 175.221 176.000 0.029 0.000 1.158 100 Q CA 1.211 57.052 55.803 0.062 0.000 1.118 100 Q CB -2.616 26.151 28.738 0.049 0.000 1.421 100 Q HN -0.333 7.832 8.270 0.111 0.172 0.409 101 Q N -1.558 118.257 119.800 0.024 0.000 2.354 101 Q HA -0.045 4.207 4.340 0.001 0.088 0.244 101 Q C 0.927 176.915 176.000 -0.019 0.000 0.969 101 Q CA -0.517 55.287 55.803 0.002 0.000 0.885 101 Q CB 1.163 29.902 28.738 0.002 0.000 1.241 101 Q HN 0.206 8.412 8.270 0.036 0.086 0.461 102 E N 2.629 122.808 120.200 -0.034 0.000 3.999 102 E HA -0.291 4.022 4.350 -0.062 0.000 0.262 102 E C 1.559 178.093 176.600 -0.109 0.000 1.161 102 E CA 0.108 56.468 56.400 -0.067 0.000 1.155 102 E CB -2.942 26.717 29.700 -0.068 0.000 1.016 102 E HN 0.544 8.889 8.360 -0.025 0.000 0.415 103 G N 0.872 109.624 108.800 -0.081 0.000 5.694 103 G HA2 -0.430 3.464 3.960 -0.054 0.000 0.221 103 G HA3 -0.430 3.483 3.960 -0.079 0.000 0.221 103 G C -0.250 174.521 174.900 -0.215 0.000 0.992 103 G CA 1.151 46.194 45.100 -0.096 0.000 0.491 103 G HN 1.180 9.369 8.290 -0.047 0.074 0.930 104 I N 0.323 120.725 120.570 -0.281 0.000 2.993 104 I HA -0.072 3.400 4.170 -0.950 0.128 0.286 104 I C 0.290 176.160 176.117 -0.411 0.000 1.215 104 I CA -1.962 59.007 61.300 -0.552 0.000 1.393 104 I CB 0.211 37.999 38.000 -0.352 0.000 1.371 104 I HN 0.033 7.633 8.210 -0.193 0.495 0.602 105 F N 0.000 119.958 119.950 0.013 0.000 2.286 105 F HA 0.000 4.534 4.527 0.012 0.000 0.279 105 F CA 0.000 58.007 58.000 0.011 0.000 1.383 105 F CB 0.000 39.006 39.000 0.010 0.000 1.145 105 F HN 0.000 7.018 8.300 -2.137 0.000 0.574