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 1t4z_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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 2.033 117.734 115.700 0.001 0.000 2.617 2 S HA 0.233 4.704 4.470 0.002 0.000 0.283 2 S C -0.447 174.154 174.600 0.001 0.000 1.189 2 S CA -0.467 57.734 58.200 0.001 0.000 1.036 2 S CB 1.305 64.506 63.200 0.001 0.000 1.014 2 S HN -0.138 8.173 8.310 0.001 0.000 0.522 3 S N 0.648 116.349 115.700 0.002 0.000 2.475 3 S HA 0.172 4.643 4.470 0.001 0.000 0.298 3 S C -0.236 174.365 174.600 0.001 0.000 1.119 3 S CA -0.448 57.753 58.200 0.002 0.000 1.085 3 S CB 1.432 64.633 63.200 0.002 0.000 1.028 3 S HN -0.028 8.283 8.310 0.002 0.000 0.489 4 L N 3.699 124.923 121.223 0.001 0.000 2.269 4 L HA 0.096 4.436 4.340 0.001 0.000 0.200 4 L C -0.337 176.533 176.870 0.001 0.000 1.069 4 L CA 1.649 56.490 54.840 0.001 0.000 0.804 4 L CB 0.619 42.679 42.059 0.001 0.000 0.987 4 L HN 0.419 8.650 8.230 0.001 0.000 0.468 5 S N -1.546 114.155 115.700 0.001 0.000 2.128 5 S HA 0.234 4.705 4.470 0.002 0.000 0.157 5 S C -2.211 172.390 174.600 0.002 0.000 1.650 5 S CA -1.176 57.025 58.200 0.001 0.000 1.269 5 S CB 0.001 63.202 63.200 0.001 0.000 1.227 5 S HN -0.295 8.016 8.310 0.001 0.000 0.405 6 P HA -0.046 4.376 4.420 0.002 0.000 0.264 6 P C -1.058 176.243 177.300 0.002 0.000 1.179 6 P CA 0.170 63.271 63.100 0.002 0.000 0.763 6 P CB 0.544 32.246 31.700 0.002 0.000 0.806 7 Q N 1.709 121.510 119.800 0.002 0.000 2.271 7 Q HA 0.136 4.477 4.340 0.002 0.000 0.258 7 Q C -1.084 174.917 176.000 0.002 0.000 0.936 7 Q CA -0.234 55.570 55.803 0.002 0.000 0.909 7 Q CB 1.205 29.944 28.738 0.002 0.000 1.253 7 Q HN 0.232 8.503 8.270 0.002 0.000 0.440 8 A N 5.291 128.113 122.820 0.003 0.000 2.822 8 A HA 0.090 4.411 4.320 0.003 0.000 0.208 8 A C -1.567 176.019 177.584 0.004 0.000 1.653 8 A CA -0.054 51.985 52.037 0.003 0.000 1.521 8 A CB -0.120 18.883 19.000 0.003 0.000 1.031 8 A HN 0.202 8.354 8.150 0.003 0.000 0.756 9 L N -2.006 119.219 121.223 0.003 0.000 2.395 9 L HA 0.364 4.707 4.340 0.005 0.000 0.269 9 L C -0.701 176.172 176.870 0.004 0.000 1.133 9 L CA -0.070 54.772 54.840 0.004 0.000 0.812 9 L CB 0.577 42.638 42.059 0.004 0.000 1.125 9 L HN -0.544 7.687 8.230 0.003 0.000 0.452 10 A N 1.800 124.623 122.820 0.006 0.000 2.488 10 A HA 0.033 4.355 4.320 0.004 0.000 0.249 10 A C -0.138 177.450 177.584 0.005 0.000 1.083 10 A CA 0.042 52.082 52.037 0.006 0.000 0.768 10 A CB 0.264 19.270 19.000 0.009 0.000 1.017 10 A HN 0.130 8.284 8.150 0.007 0.000 0.496 11 Q N 3.116 122.917 119.800 0.003 0.000 2.227 11 Q HA 0.280 4.622 4.340 0.004 0.000 0.245 11 Q C -2.059 173.943 176.000 0.004 0.000 0.926 11 Q CA -2.678 53.126 55.803 0.002 0.000 0.895 11 Q CB 0.043 28.781 28.738 -0.001 0.000 1.230 11 Q HN 0.164 8.434 8.270 0.000 0.000 0.450 12 P HA -0.288 4.196 4.420 0.016 -0.054 0.271 12 P C -1.436 175.868 177.300 0.007 0.000 1.212 12 P CA -0.088 63.018 63.100 0.011 0.000 0.788 12 P CB 0.756 32.462 31.700 0.010 0.000 0.865 13 L N -0.332 120.902 121.223 0.018 0.000 2.331 13 L HA -0.007 4.418 4.340 -0.014 -0.093 0.278 13 L C -0.797 176.073 176.870 0.000 0.000 1.106 13 L CA -0.672 54.174 54.840 0.010 0.000 0.824 13 L CB 1.360 43.452 42.059 0.055 0.000 1.142 13 L HN 0.511 8.643 8.230 0.029 0.115 0.443 14 L N 5.740 126.944 121.223 -0.030 0.000 2.257 14 L HA 0.234 4.566 4.340 -0.014 0.000 0.290 14 L C -1.914 174.934 176.870 -0.037 0.000 1.044 14 L CA -0.573 54.249 54.840 -0.029 0.000 0.810 14 L CB 0.066 42.105 42.059 -0.033 0.000 1.193 14 L HN 1.146 9.214 8.230 -0.054 0.129 0.425 15 L N 5.013 126.232 121.223 -0.007 0.000 2.385 15 L HA 0.531 4.871 4.340 0.000 0.000 0.273 15 L C -2.439 174.424 176.870 -0.013 0.000 0.990 15 L CA -1.617 53.231 54.840 0.015 0.000 0.821 15 L CB 3.858 45.967 42.059 0.082 0.000 1.279 15 L HN 0.608 8.837 8.230 -0.002 0.000 0.412 16 Q N 3.449 123.234 119.800 -0.025 0.000 2.394 16 Q HA 0.794 5.253 4.340 -0.120 -0.190 0.273 16 Q C -2.196 173.756 176.000 -0.080 0.000 1.089 16 Q CA -1.562 54.178 55.803 -0.105 0.000 0.812 16 Q CB 4.791 33.422 28.738 -0.179 0.000 1.353 16 Q HN 0.402 8.672 8.270 -0.000 0.000 0.438 17 L N 1.981 123.102 121.223 -0.170 0.000 2.356 17 L HA 0.488 4.981 4.340 0.076 -0.108 0.277 17 L C -2.371 174.378 176.870 -0.203 0.000 0.996 17 L CA -0.659 54.142 54.840 -0.066 0.000 0.822 17 L CB 3.776 45.826 42.059 -0.015 0.000 1.256 17 L HN 0.779 8.761 8.230 -0.231 0.110 0.413 18 F N 6.594 126.551 119.950 0.011 0.000 2.391 18 F HA 0.616 5.349 4.527 0.030 -0.188 0.359 18 F C -0.572 175.245 175.800 0.028 0.000 1.122 18 F CA -0.910 57.105 58.000 0.025 0.000 1.120 18 F CB 1.052 40.072 39.000 0.034 0.000 1.142 18 F HN 0.988 9.426 8.300 0.405 0.105 0.483 19 V N -0.601 119.394 119.914 0.136 0.000 3.078 19 V HA 0.551 4.739 4.120 0.114 0.000 0.311 19 V C -1.667 174.480 176.094 0.088 0.000 1.138 19 V CA -2.852 59.508 62.300 0.099 0.000 1.007 19 V CB 4.143 35.998 31.823 0.054 0.000 1.045 19 V HN 0.229 8.463 8.190 0.074 0.000 0.432 20 D N 1.597 122.042 120.400 0.074 0.000 2.358 20 D HA 0.017 4.698 4.640 0.068 0.000 0.224 20 D C -0.535 175.791 176.300 0.044 0.000 1.123 20 D CA 0.312 54.349 54.000 0.061 0.000 0.833 20 D CB -0.544 40.290 40.800 0.057 0.000 0.946 20 D HN 0.425 8.837 8.370 0.070 0.000 0.505 21 T N -6.197 108.380 114.554 0.039 0.000 5.658 21 T HA -0.498 3.865 4.350 0.023 0.000 0.271 21 T C -0.593 174.124 174.700 0.029 0.000 2.170 21 T CA 1.556 63.673 62.100 0.028 0.000 3.657 21 T CB -1.848 67.033 68.868 0.023 0.000 0.929 21 T HN 0.013 8.180 8.240 0.043 0.099 1.134 22 R N 0.519 121.042 120.500 0.037 0.000 2.543 22 R HA 0.312 4.671 4.340 0.033 0.000 0.277 22 R C -0.485 175.842 176.300 0.045 0.000 1.074 22 R CA -1.521 54.602 56.100 0.039 0.000 1.076 22 R CB -0.676 29.649 30.300 0.042 0.000 0.993 22 R HN -0.014 8.498 8.270 0.042 -0.216 0.459 23 P HA -0.223 4.215 4.420 0.030 0.000 0.216 23 P C 1.300 178.661 177.300 0.102 0.000 1.150 23 P CA 2.525 65.656 63.100 0.051 0.000 0.843 23 P CB -0.123 31.605 31.700 0.046 0.000 0.787 24 L N -2.524 118.765 121.223 0.109 0.000 2.043 24 L HA -0.273 4.185 4.340 0.198 0.000 0.212 24 L C 1.343 178.288 176.870 0.125 0.000 1.075 24 L CA 3.437 58.355 54.840 0.129 0.000 0.752 24 L CB -0.582 41.514 42.059 0.062 0.000 0.891 24 L HN -0.022 8.236 8.230 0.080 0.020 0.432 25 S N -1.247 114.504 115.700 0.085 0.000 2.383 25 S HA -0.427 4.084 4.470 0.070 0.000 0.227 25 S C 2.115 176.760 174.600 0.075 0.000 1.026 25 S CA 3.059 61.302 58.200 0.072 0.000 0.981 25 S CB -0.460 62.775 63.200 0.058 0.000 0.818 25 S HN -0.375 7.886 8.310 0.072 0.092 0.472 26 Q N 1.006 120.846 119.800 0.067 0.000 2.170 26 Q HA -0.332 4.024 4.340 0.028 0.000 0.203 26 Q C 2.334 178.369 176.000 0.059 0.000 0.976 26 Q CA 2.588 58.414 55.803 0.040 0.000 0.858 26 Q CB -0.707 28.037 28.738 0.010 0.000 0.907 26 Q HN -0.506 7.718 8.270 0.065 0.085 0.433 27 H N 1.712 120.786 119.070 0.007 0.000 2.293 27 H HA -0.201 4.358 4.556 0.004 0.000 0.300 27 H C 2.654 177.985 175.328 0.005 0.000 1.082 27 H CA 3.605 59.656 56.048 0.005 0.000 1.308 27 H CB 0.317 30.083 29.762 0.006 0.000 1.375 27 H HN 0.354 8.512 8.280 0.186 0.233 0.495 28 I N -0.979 119.700 120.570 0.182 0.000 2.394 28 I HA -0.513 3.705 4.170 0.080 0.000 0.251 28 I C 1.725 177.885 176.117 0.072 0.000 1.136 28 I CA 3.985 65.340 61.300 0.092 0.000 1.425 28 I CB -0.273 37.761 38.000 0.056 0.000 1.079 28 I HN 0.342 8.480 8.210 0.178 0.179 0.425 29 V N 1.611 121.563 119.914 0.065 0.000 2.287 29 V HA -0.679 3.462 4.120 0.034 0.000 0.248 29 V C 1.879 177.993 176.094 0.034 0.000 1.053 29 V CA 5.208 67.531 62.300 0.039 0.000 1.027 29 V CB -0.417 31.421 31.823 0.024 0.000 0.646 29 V HN 0.699 8.706 8.190 0.075 0.228 0.447 30 Q N -1.683 118.140 119.800 0.039 0.000 2.084 30 Q HA -0.329 4.020 4.340 0.015 0.000 0.202 30 Q C 2.836 178.858 176.000 0.037 0.000 0.978 30 Q CA 3.192 59.012 55.803 0.028 0.000 0.844 30 Q CB -0.807 27.942 28.738 0.018 0.000 0.898 30 Q HN -0.374 7.925 8.270 0.048 0.000 0.426 31 R N -0.463 120.072 120.500 0.058 0.000 2.096 31 R HA -0.282 4.080 4.340 0.037 0.000 0.235 31 R C 2.682 178.996 176.300 0.023 0.000 1.127 31 R CA 3.322 59.448 56.100 0.042 0.000 0.968 31 R CB -0.163 30.165 30.300 0.046 0.000 0.861 31 R HN -0.603 7.643 8.270 0.085 0.075 0.440 32 V N 0.958 120.888 119.914 0.027 0.000 2.261 32 V HA -0.464 3.664 4.120 0.014 0.000 0.246 32 V C 1.730 177.836 176.094 0.019 0.000 1.047 32 V CA 4.314 66.627 62.300 0.022 0.000 1.015 32 V CB -0.740 31.101 31.823 0.031 0.000 0.642 32 V HN 0.641 8.641 8.190 0.036 0.212 0.446 33 K N -0.470 119.942 120.400 0.019 0.000 2.057 33 K HA -0.406 3.925 4.320 0.018 0.000 0.207 33 K C 2.656 179.263 176.600 0.012 0.000 1.049 33 K CA 3.887 60.183 56.287 0.016 0.000 0.931 33 K CB -0.421 32.085 32.500 0.011 0.000 0.714 33 K HN 0.625 8.776 8.250 0.021 0.112 0.440 34 N N -1.266 117.440 118.700 0.011 0.000 2.120 34 N HA -0.222 4.522 4.740 0.006 0.000 0.188 34 N C 1.652 177.164 175.510 0.003 0.000 1.024 34 N CA 2.821 55.876 53.050 0.008 0.000 0.852 34 N CB -0.071 38.422 38.487 0.011 0.000 1.003 34 N HN 0.257 8.525 8.380 0.015 0.121 0.424 35 I N -1.468 119.101 120.570 -0.001 0.000 2.202 35 I HA -0.365 3.796 4.170 -0.015 0.000 0.242 35 I C 2.442 178.553 176.117 -0.011 0.000 1.091 35 I CA 3.348 64.640 61.300 -0.013 0.000 1.368 35 I CB 0.232 38.217 38.000 -0.025 0.000 1.058 35 I HN -0.256 7.956 8.210 0.003 0.000 0.410 36 L N -0.267 120.956 121.223 0.000 0.000 2.042 36 L HA -0.415 3.931 4.340 0.009 0.000 0.210 36 L C 1.660 178.538 176.870 0.013 0.000 1.076 36 L CA 3.116 57.963 54.840 0.013 0.000 0.749 36 L CB -0.779 41.300 42.059 0.032 0.000 0.893 36 L HN -0.041 8.191 8.230 0.004 0.000 0.432 37 A N -3.044 119.782 122.820 0.010 0.000 2.216 37 A HA -0.135 4.191 4.320 0.011 0.000 0.214 37 A C 0.576 178.162 177.584 0.004 0.000 1.160 37 A CA 1.539 53.581 52.037 0.008 0.000 0.725 37 A CB -0.667 18.337 19.000 0.007 0.000 0.784 37 A HN 0.055 8.098 8.150 0.009 0.113 0.472 38 A N -3.714 119.106 122.820 0.000 0.000 2.302 38 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 38 A C -0.349 177.233 177.584 -0.004 0.000 1.243 38 A CA 1.131 53.165 52.037 -0.004 0.000 0.856 38 A CB 0.272 19.266 19.000 -0.010 0.000 0.893 38 A HN -0.097 7.889 8.150 -0.001 0.163 0.491 39 V N -3.697 116.218 119.914 0.002 0.000 3.113 39 V HA 0.076 4.197 4.120 0.002 0.000 0.252 39 V C 0.054 176.156 176.094 0.013 0.000 1.681 39 V CA 0.046 62.349 62.300 0.005 0.000 1.042 39 V CB 1.625 33.450 31.823 0.003 0.000 0.922 39 V HN -0.559 7.526 8.190 0.005 0.109 0.407 40 E N -0.155 120.055 120.200 0.016 0.000 3.567 40 E HA -0.439 3.924 4.350 0.023 0.000 0.471 40 E C -1.016 175.599 176.600 0.024 0.000 1.627 40 E CA 2.417 58.829 56.400 0.020 0.000 1.218 40 E CB -0.699 29.009 29.700 0.014 0.000 1.214 40 E HN -0.045 8.324 8.360 0.015 0.000 0.385 41 A N -3.216 119.615 122.820 0.019 0.000 6.255 41 A HA -0.178 4.152 4.320 0.017 0.000 0.294 41 A C -0.485 177.111 177.584 0.020 0.000 2.225 41 A CA 0.451 52.500 52.037 0.020 0.000 0.644 41 A CB -0.892 18.125 19.000 0.028 0.000 1.463 41 A HN -0.429 7.730 8.150 0.015 0.000 0.376 42 T N -2.244 112.322 114.554 0.020 0.000 3.118 42 T HA -0.155 4.204 4.350 0.014 0.000 0.260 42 T C -0.559 174.152 174.700 0.020 0.000 1.139 42 T CA 1.430 63.540 62.100 0.017 0.000 1.085 42 T CB 0.245 69.122 68.868 0.015 0.000 0.934 42 T HN 0.338 8.590 8.240 0.020 0.000 0.518 43 V N -2.341 117.589 119.914 0.027 0.000 2.233 43 V HA 0.524 4.658 4.120 0.024 0.000 0.261 43 V C -2.127 173.988 176.094 0.036 0.000 1.076 43 V CA -4.536 57.782 62.300 0.030 0.000 1.001 43 V CB -0.933 30.912 31.823 0.038 0.000 1.206 43 V HN -0.483 7.659 8.190 0.030 0.065 0.468 44 P HA -0.050 4.389 4.420 0.032 0.000 0.267 44 P C -1.424 175.898 177.300 0.036 0.000 1.201 44 P CA -0.212 62.906 63.100 0.030 0.000 0.775 44 P CB 0.725 32.437 31.700 0.020 0.000 0.854 45 I N -0.319 120.277 120.570 0.043 0.000 2.412 45 I HA 0.261 4.702 4.170 0.048 -0.242 0.296 45 I C -0.058 176.080 176.117 0.034 0.000 0.987 45 I CA -0.912 60.419 61.300 0.051 0.000 1.180 45 I CB 1.863 39.913 38.000 0.084 0.000 1.340 45 I HN -0.095 8.139 8.210 0.040 0.000 0.455 46 S N 5.497 121.211 115.700 0.024 0.000 2.429 46 S HA 0.337 4.814 4.470 0.011 0.000 0.302 46 S C -1.796 172.808 174.600 0.007 0.000 1.115 46 S CA -1.396 56.810 58.200 0.011 0.000 1.095 46 S CB 1.129 64.330 63.200 0.002 0.000 0.987 46 S HN 0.779 9.103 8.310 0.023 0.000 0.474 47 L N 7.875 129.100 121.223 0.003 0.000 2.264 47 L HA 0.593 5.161 4.340 -0.002 -0.229 0.289 47 L C -1.122 175.730 176.870 -0.030 0.000 1.044 47 L CA -0.813 54.023 54.840 -0.006 0.000 0.807 47 L CB 1.391 43.453 42.059 0.004 0.000 1.192 47 L HN 0.653 8.886 8.230 0.004 0.000 0.425 48 Q N 6.327 126.093 119.800 -0.057 0.000 2.330 48 Q HA 0.359 4.659 4.340 -0.066 0.000 0.269 48 Q C -2.005 173.907 176.000 -0.147 0.000 1.022 48 Q CA -2.019 53.733 55.803 -0.085 0.000 0.796 48 Q CB 3.531 32.219 28.738 -0.083 0.000 1.271 48 Q HN 0.678 8.913 8.270 -0.059 0.000 0.450 49 V N 5.448 125.280 119.914 -0.136 0.000 2.439 49 V HA 0.643 4.857 4.120 -0.236 -0.236 0.282 49 V C -0.107 175.856 176.094 -0.219 0.000 1.039 49 V CA -1.003 61.190 62.300 -0.178 0.000 0.913 49 V CB 0.963 32.729 31.823 -0.096 0.000 0.983 49 V HN 0.380 8.512 8.190 -0.096 0.000 0.460 50 I N 7.154 127.504 120.570 -0.366 0.000 2.406 50 I HA 0.080 4.149 4.170 -0.169 0.000 0.290 50 I C -1.806 174.246 176.117 -0.108 0.000 0.999 50 I CA -1.423 59.701 61.300 -0.293 0.000 1.124 50 I CB 2.173 39.845 38.000 -0.547 0.000 1.289 50 I HN 0.682 8.591 8.210 -0.502 0.000 0.441 51 N N 7.901 126.594 118.700 -0.013 0.000 2.415 51 N HA 0.287 5.295 4.740 0.047 -0.240 0.250 51 N C 1.836 177.410 175.510 0.108 0.000 1.127 51 N CA -1.065 52.012 53.050 0.045 0.000 0.945 51 N CB -0.651 37.854 38.487 0.029 0.000 1.196 51 N HN 0.550 8.917 8.380 -0.022 0.000 0.499 52 V N -0.643 119.373 119.914 0.171 0.000 2.828 52 V HA -0.178 4.090 4.120 0.248 0.000 0.260 52 V C 0.194 176.358 176.094 0.116 0.000 1.101 52 V CA 2.923 65.341 62.300 0.196 0.000 1.123 52 V CB -0.574 31.373 31.823 0.206 0.000 0.704 52 V HN -0.309 7.985 8.190 0.174 0.000 0.493 53 A N -1.780 121.092 122.820 0.086 0.000 1.968 53 A HA -0.152 4.202 4.320 0.057 0.000 0.217 53 A C 1.119 178.735 177.584 0.053 0.000 1.169 53 A CA 2.223 54.296 52.037 0.060 0.000 0.638 53 A CB 0.039 19.068 19.000 0.048 0.000 0.812 53 A HN 0.187 8.327 8.150 0.087 0.062 0.446 54 D N -2.296 118.138 120.400 0.056 0.000 2.301 54 D HA 0.037 4.699 4.640 0.037 0.000 0.206 54 D C 0.287 176.619 176.300 0.054 0.000 0.979 54 D CA 1.237 55.265 54.000 0.046 0.000 0.874 54 D CB 0.896 41.718 40.800 0.036 0.000 0.968 54 D HN -0.098 8.166 8.370 0.064 0.145 0.510 55 Q N -2.194 117.653 119.800 0.079 0.000 3.021 55 Q HA 0.514 4.893 4.340 0.065 0.000 0.234 55 Q C -1.841 174.230 176.000 0.119 0.000 0.930 55 Q CA -2.618 53.238 55.803 0.089 0.000 0.714 55 Q CB 0.547 29.343 28.738 0.097 0.000 1.325 55 Q HN -0.387 7.939 8.270 0.095 0.000 0.473 56 P HA -0.053 4.427 4.420 0.101 0.000 0.241 56 P C 0.469 177.808 177.300 0.065 0.000 1.191 56 P CA 1.037 64.185 63.100 0.080 0.000 0.771 56 P CB 0.227 31.959 31.700 0.054 0.000 0.929 57 Q N -0.443 119.393 119.800 0.060 0.000 2.046 57 Q HA -0.227 4.128 4.340 0.026 0.000 0.200 57 Q C 0.894 176.917 176.000 0.038 0.000 0.975 57 Q CA 3.359 59.184 55.803 0.036 0.000 0.836 57 Q CB -0.463 28.285 28.738 0.016 0.000 0.896 57 Q HN 0.266 8.505 8.270 0.064 0.069 0.428 58 L N -4.787 116.483 121.223 0.079 0.000 2.291 58 L HA -0.038 4.273 4.340 -0.048 0.000 0.214 58 L C 1.636 178.566 176.870 0.100 0.000 1.120 58 L CA 2.379 57.264 54.840 0.075 0.000 0.799 58 L CB -1.390 40.816 42.059 0.245 0.000 0.925 58 L HN -0.399 7.899 8.230 0.114 0.000 0.446 59 V N 0.945 120.918 119.914 0.099 0.000 2.343 59 V HA -0.530 3.466 4.120 -0.207 0.000 0.247 59 V C 1.995 178.072 176.094 -0.029 0.000 1.051 59 V CA 4.165 66.442 62.300 -0.038 0.000 1.036 59 V CB -1.002 30.809 31.823 -0.020 0.000 0.654 59 V HN -0.311 7.834 8.190 0.128 0.122 0.451 60 E N -1.651 118.546 120.200 -0.005 0.000 2.106 60 E HA -0.282 4.050 4.350 -0.030 0.000 0.192 60 E C 3.183 179.757 176.600 -0.044 0.000 0.984 60 E CA 2.389 58.778 56.400 -0.018 0.000 0.806 60 E CB -0.221 29.479 29.700 0.001 0.000 0.750 60 E HN -0.699 7.671 8.360 0.017 0.000 0.458 61 Y N 2.170 122.347 120.300 -0.206 0.000 2.165 61 Y HA -0.417 4.002 4.550 -0.218 0.000 0.286 61 Y C 0.684 176.377 175.900 -0.345 0.000 1.155 61 Y CA 3.212 61.116 58.100 -0.325 0.000 1.164 61 Y CB 0.145 38.298 38.460 -0.512 0.000 0.978 61 Y HN -0.690 7.509 8.280 0.036 0.103 0.513 62 Y N -6.770 113.435 120.300 -0.158 0.000 2.477 62 Y HA -0.108 4.231 4.550 -0.352 0.000 0.303 62 Y C 0.113 175.883 175.900 -0.217 0.000 1.202 62 Y CA 0.489 58.443 58.100 -0.244 0.000 1.282 62 Y CB -0.936 37.405 38.460 -0.199 0.000 1.071 62 Y HN -0.606 7.539 8.280 -0.215 0.006 0.510 63 R N -5.077 115.362 120.500 -0.102 0.000 4.023 63 R HA -0.435 3.930 4.340 -0.077 -0.072 0.368 63 R C -0.283 175.986 176.300 -0.051 0.000 1.187 63 R CA 1.427 57.481 56.100 -0.077 0.000 1.089 63 R CB -2.065 28.187 30.300 -0.080 0.000 1.574 63 R HN 0.129 8.048 8.270 -0.160 0.255 0.564 64 L N 0.412 121.605 121.223 -0.050 0.000 2.499 64 L HA -0.099 4.195 4.340 -0.076 0.000 0.273 64 L C -0.714 176.115 176.870 -0.068 0.000 1.195 64 L CA 1.393 56.180 54.840 -0.089 0.000 0.882 64 L CB 0.488 42.419 42.059 -0.214 0.000 1.133 64 L HN -0.485 7.604 8.230 -0.020 0.129 0.483 65 V N 1.529 121.414 119.914 -0.048 0.000 3.356 65 V HA 0.068 4.174 4.120 -0.023 0.000 0.274 65 V C -1.568 174.519 176.094 -0.012 0.000 1.631 65 V CA -0.032 62.253 62.300 -0.025 0.000 1.025 65 V CB 1.023 32.835 31.823 -0.019 0.000 0.840 65 V HN 0.088 8.250 8.190 -0.046 0.000 0.419 66 V N -4.283 115.623 119.914 -0.013 0.000 2.581 66 V HA 0.265 4.391 4.120 0.009 0.000 0.303 66 V C -1.361 174.744 176.094 0.018 0.000 1.041 66 V CA -1.749 60.554 62.300 0.004 0.000 0.907 66 V CB 1.796 33.622 31.823 0.004 0.000 0.994 66 V HN -0.648 7.527 8.190 -0.025 0.000 0.442 67 T N 1.398 115.972 114.554 0.034 0.000 2.909 67 T HA 0.317 4.788 4.350 0.070 -0.079 0.299 67 T C -2.124 172.605 174.700 0.049 0.000 1.073 67 T CA -3.098 59.036 62.100 0.057 0.000 0.999 67 T CB 1.302 70.216 68.868 0.076 0.000 1.098 67 T HN -0.304 7.953 8.240 0.028 0.000 0.477 68 P HA 0.235 4.831 4.420 0.102 -0.115 0.274 68 P C -2.130 175.220 177.300 0.083 0.000 1.237 68 P CA -0.640 62.508 63.100 0.080 0.000 0.793 68 P CB 0.785 32.527 31.700 0.070 0.000 0.977 69 A N -1.293 121.603 122.820 0.126 0.000 2.572 69 A HA 0.520 4.959 4.320 0.083 -0.069 0.295 69 A C -2.882 174.813 177.584 0.184 0.000 1.072 69 A CA -0.799 51.310 52.037 0.120 0.000 0.691 69 A CB 4.111 23.156 19.000 0.075 0.000 1.291 69 A HN 0.447 8.699 8.150 0.171 0.000 0.404 70 L N 0.790 122.100 121.223 0.145 0.000 2.385 70 L HA 0.702 5.271 4.340 0.195 -0.113 0.273 70 L C -2.513 174.447 176.870 0.149 0.000 0.990 70 L CA -1.291 53.645 54.840 0.161 0.000 0.821 70 L CB 4.153 46.285 42.059 0.122 0.000 1.279 70 L HN 1.214 9.371 8.230 0.106 0.136 0.412 71 V N 5.144 125.150 119.914 0.154 0.000 2.531 71 V HA 0.525 4.807 4.120 0.049 -0.133 0.301 71 V C -1.883 174.216 176.094 0.009 0.000 1.034 71 V CA -2.705 59.628 62.300 0.054 0.000 0.865 71 V CB 2.591 34.384 31.823 -0.050 0.000 0.995 71 V HN 1.113 9.415 8.190 0.187 0.000 0.424 72 K N 7.399 127.777 120.400 -0.037 0.000 2.227 72 K HA 0.313 4.555 4.320 -0.130 0.000 0.280 72 K C 0.248 176.722 176.600 -0.211 0.000 1.041 72 K CA -0.821 55.352 56.287 -0.190 0.000 0.905 72 K CB 1.617 33.774 32.500 -0.571 0.000 1.068 72 K HN 0.133 8.379 8.250 -0.006 0.000 0.470 73 I N 0.066 120.534 120.570 -0.169 0.000 3.708 73 I HA 0.330 4.445 4.170 -0.092 0.000 0.302 73 I C 0.152 176.190 176.117 -0.131 0.000 1.255 73 I CA -1.075 60.160 61.300 -0.110 0.000 1.362 73 I CB 0.430 38.407 38.000 -0.038 0.000 1.100 73 I HN 0.037 8.157 8.210 -0.150 0.000 0.434 74 G N -0.836 107.849 108.800 -0.192 0.000 2.280 74 G HA2 -0.132 3.671 3.960 -0.262 0.000 0.277 74 G HA3 -0.132 3.751 3.960 -0.129 0.000 0.277 74 G C -3.010 171.818 174.900 -0.121 0.000 1.288 74 G CA -0.414 44.578 45.100 -0.180 0.000 1.075 74 G HN -0.782 7.373 8.290 -0.224 0.000 0.480 75 P HA -0.080 4.302 4.420 -0.064 0.000 0.269 75 P C 0.092 177.324 177.300 -0.115 0.000 1.211 75 P CA 0.703 63.758 63.100 -0.075 0.000 0.781 75 P CB 0.175 31.850 31.700 -0.041 0.000 0.877 76 G N -1.282 107.460 108.800 -0.097 0.000 2.447 76 G HA2 -0.256 3.661 3.960 -0.072 0.000 0.220 76 G HA3 -0.256 3.615 3.960 -0.148 0.000 0.220 76 G C -1.152 173.670 174.900 -0.130 0.000 1.261 76 G CA -0.861 44.171 45.100 -0.113 0.000 1.000 76 G HN -0.239 8.010 8.290 -0.069 0.000 0.515 77 S N 0.025 115.640 115.700 -0.142 0.000 2.584 77 S HA 0.005 4.428 4.470 -0.078 0.000 0.270 77 S C -0.549 173.944 174.600 -0.178 0.000 1.346 77 S CA 0.397 58.526 58.200 -0.120 0.000 1.018 77 S CB 0.944 64.097 63.200 -0.079 0.000 0.899 77 S HN 0.061 8.288 8.310 -0.138 0.000 0.542 78 R N 1.916 122.350 120.500 -0.111 0.000 2.428 78 R HA 0.442 4.840 4.340 -0.174 -0.162 0.294 78 R C -0.471 175.781 176.300 -0.080 0.000 1.000 78 R CA -0.284 55.749 56.100 -0.111 0.000 0.960 78 R CB 1.489 31.765 30.300 -0.041 0.000 1.076 78 R HN 0.304 8.533 8.270 -0.068 0.000 0.475 79 Q N 4.163 123.916 119.800 -0.079 0.000 2.456 79 Q HA 0.226 4.579 4.340 0.021 0.000 0.284 79 Q C -2.597 173.416 176.000 0.022 0.000 1.061 79 Q CA -1.121 54.690 55.803 0.014 0.000 0.799 79 Q CB 4.886 33.700 28.738 0.127 0.000 1.445 79 Q HN 0.099 8.293 8.270 -0.127 0.000 0.411 80 V N 1.858 121.797 119.914 0.042 0.000 2.443 80 V HA 0.287 4.517 4.120 0.015 -0.100 0.293 80 V C -1.223 174.903 176.094 0.054 0.000 1.021 80 V CA -0.785 61.530 62.300 0.025 0.000 0.848 80 V CB 0.491 32.307 31.823 -0.012 0.000 0.998 80 V HN 0.259 8.481 8.190 0.053 0.000 0.424 81 L N 7.937 129.205 121.223 0.076 0.000 2.322 81 L HA 0.314 4.689 4.340 0.058 0.000 0.281 81 L C -1.657 175.245 176.870 0.054 0.000 1.014 81 L CA -0.794 54.089 54.840 0.071 0.000 0.815 81 L CB 1.515 43.630 42.059 0.094 0.000 1.247 81 L HN 1.287 9.455 8.230 0.086 0.113 0.421 82 S N 1.888 117.610 115.700 0.036 0.000 2.643 82 S HA 0.103 4.599 4.470 0.042 0.000 0.270 82 S C -0.684 173.929 174.600 0.020 0.000 1.166 82 S CA -0.810 57.409 58.200 0.031 0.000 0.815 82 S CB 1.643 64.856 63.200 0.021 0.000 1.139 82 S HN 0.136 8.464 8.310 0.030 0.000 0.472 83 G N 3.762 112.574 108.800 0.019 0.000 2.467 83 G HA2 -0.336 3.630 3.960 0.011 0.000 0.242 83 G HA3 -0.336 3.629 3.960 0.008 0.000 0.242 83 G C 0.132 175.036 174.900 0.006 0.000 1.127 83 G CA 0.139 45.246 45.100 0.011 0.000 0.924 83 G HN -0.001 8.304 8.290 0.025 0.000 0.499 84 I N -9.028 111.548 120.570 0.010 0.000 3.222 84 I HA -0.552 3.620 4.170 0.005 0.000 0.266 84 I C -1.063 175.050 176.117 -0.007 0.000 0.628 84 I CA 2.245 63.545 61.300 -0.000 0.000 1.504 84 I CB -1.203 36.791 38.000 -0.011 0.000 1.113 84 I HN -0.406 7.815 8.210 0.018 0.000 0.411 85 D N -3.189 117.210 120.400 -0.002 0.000 2.342 85 D HA -0.041 4.590 4.640 -0.015 0.000 0.221 85 D C 1.199 177.496 176.300 -0.005 0.000 1.101 85 D CA -0.604 53.392 54.000 -0.007 0.000 0.837 85 D CB -0.246 40.550 40.800 -0.006 0.000 0.938 85 D HN 0.157 8.374 8.370 0.005 0.156 0.508 86 L N -0.145 121.082 121.223 0.006 0.000 2.021 86 L HA -0.437 3.916 4.340 0.022 0.000 0.215 86 L C 1.889 178.754 176.870 -0.008 0.000 1.074 86 L CA 3.739 58.588 54.840 0.013 0.000 0.760 86 L CB -0.665 41.412 42.059 0.030 0.000 0.889 86 L HN -0.086 8.059 8.230 0.010 0.091 0.433 87 T N -5.068 109.477 114.554 -0.014 0.000 2.821 87 T HA -0.350 3.982 4.350 -0.030 0.000 0.267 87 T C 1.606 176.280 174.700 -0.044 0.000 1.046 87 T CA 3.895 65.978 62.100 -0.027 0.000 1.139 87 T CB -0.784 68.072 68.868 -0.021 0.000 0.871 87 T HN 0.196 8.430 8.240 -0.009 0.000 0.454 88 D N 1.791 122.169 120.400 -0.038 0.000 2.103 88 D HA -0.213 4.398 4.640 -0.047 0.000 0.199 88 D C 2.361 178.626 176.300 -0.058 0.000 0.978 88 D CA 3.041 57.015 54.000 -0.044 0.000 0.829 88 D CB -0.761 40.020 40.800 -0.032 0.000 0.981 88 D HN -0.682 7.589 8.370 -0.029 0.082 0.464 89 Q N -0.074 119.698 119.800 -0.046 0.000 2.079 89 Q HA -0.237 4.070 4.340 -0.054 0.000 0.200 89 Q C 2.563 178.499 176.000 -0.108 0.000 0.974 89 Q CA 2.874 58.646 55.803 -0.052 0.000 0.840 89 Q CB 0.373 29.104 28.738 -0.013 0.000 0.898 89 Q HN 0.343 8.480 8.270 -0.032 0.115 0.430 90 L N 0.314 121.475 121.223 -0.105 0.000 2.012 90 L HA -0.406 3.786 4.340 -0.247 0.000 0.210 90 L C 1.105 177.799 176.870 -0.293 0.000 1.073 90 L CA 3.505 58.229 54.840 -0.193 0.000 0.748 90 L CB -0.422 41.578 42.059 -0.099 0.000 0.891 90 L HN 0.675 8.731 8.230 -0.061 0.138 0.431 91 A N -2.496 120.212 122.820 -0.186 0.000 1.978 91 A HA -0.324 3.883 4.320 -0.188 0.000 0.220 91 A C 1.361 178.821 177.584 -0.207 0.000 1.170 91 A CA 3.000 54.932 52.037 -0.176 0.000 0.636 91 A CB -0.825 18.111 19.000 -0.107 0.000 0.810 91 A HN -0.097 7.866 8.150 -0.129 0.110 0.448 92 N N -2.984 115.598 118.700 -0.196 0.000 2.290 92 N HA 0.004 4.658 4.740 -0.143 0.000 0.179 92 N C 2.514 177.862 175.510 -0.269 0.000 1.016 92 N CA 2.271 55.215 53.050 -0.175 0.000 0.871 92 N CB 0.155 38.576 38.487 -0.109 0.000 0.987 92 N HN -0.682 7.457 8.380 -0.171 0.138 0.431 93 Q N -0.059 119.491 119.800 -0.416 0.000 2.137 93 Q HA -0.094 4.197 4.340 -0.365 -0.171 0.198 93 Q C 2.476 177.574 176.000 -1.503 0.000 0.960 93 Q CA 1.395 56.776 55.803 -0.703 0.000 0.847 93 Q CB 0.123 28.543 28.738 -0.531 0.000 0.915 93 Q HN 0.385 8.242 8.270 -0.367 0.193 0.448 94 L N 0.905 121.347 121.223 -1.301 0.000 1.956 94 L HA -0.199 3.333 4.340 -1.347 0.000 0.216 94 L C -1.599 175.004 176.870 -0.445 0.000 1.073 94 L CA 5.244 59.500 54.840 -0.973 0.000 0.762 94 L CB -2.661 39.099 42.059 -0.498 0.000 0.889 94 L HN 0.667 8.214 8.230 -0.949 0.113 0.433 95 P HA -0.344 4.030 4.420 -0.078 0.000 0.216 95 P C 2.255 179.514 177.300 -0.069 0.000 1.154 95 P CA 3.137 66.160 63.100 -0.129 0.000 0.865 95 P CB -0.907 30.725 31.700 -0.113 0.000 0.789 96 Q N -2.474 117.258 119.800 -0.114 0.000 2.124 96 Q HA -0.287 4.078 4.340 0.042 0.000 0.202 96 Q C 2.690 178.822 176.000 0.219 0.000 0.977 96 Q CA 3.353 59.176 55.803 0.034 0.000 0.850 96 Q CB -0.417 28.346 28.738 0.042 0.000 0.901 96 Q HN -0.562 7.484 8.270 -0.238 0.082 0.429 97 W N -0.932 120.372 121.300 0.007 0.000 2.388 97 W HA -0.233 4.432 4.660 0.008 0.000 0.294 97 W C 1.868 178.392 176.519 0.008 0.000 1.212 97 W CA 2.258 59.607 57.345 0.007 0.000 1.271 97 W CB -0.539 28.925 29.460 0.006 0.000 1.126 97 W HN 0.140 8.135 8.180 -0.106 0.122 0.535 98 L N -3.452 117.904 121.223 0.222 0.000 2.095 98 L HA -0.191 4.228 4.340 0.132 0.000 0.204 98 L C 1.774 178.698 176.870 0.090 0.000 1.080 98 L CA 2.619 57.535 54.840 0.127 0.000 0.759 98 L CB 0.081 42.187 42.059 0.079 0.000 0.914 98 L HN -0.426 7.826 8.230 0.176 0.084 0.439 99 V N -2.951 117.008 119.914 0.076 0.000 2.270 99 V HA -0.341 3.807 4.120 0.047 0.000 0.245 99 V C 0.392 176.527 176.094 0.069 0.000 1.043 99 V CA 2.126 64.460 62.300 0.057 0.000 1.014 99 V CB 0.550 32.396 31.823 0.039 0.000 0.645 99 V HN 0.355 8.464 8.190 0.072 0.124 0.447 100 Q N -5.450 114.404 119.800 0.090 0.000 2.435 100 Q HA -0.449 3.989 4.340 0.101 -0.037 0.286 100 Q C -1.321 174.718 176.000 0.065 0.000 1.229 100 Q CA 1.104 56.959 55.803 0.086 0.000 0.884 100 Q CB -3.018 25.768 28.738 0.080 0.000 1.245 100 Q HN -0.028 8.184 8.270 0.109 0.123 0.488 101 Q N -1.299 118.536 119.800 0.058 0.000 2.307 101 Q HA 0.065 4.437 4.340 0.054 0.000 0.262 101 Q C -0.196 175.830 176.000 0.044 0.000 0.961 101 Q CA -0.130 55.703 55.803 0.051 0.000 0.882 101 Q CB 0.776 29.543 28.738 0.047 0.000 1.264 101 Q HN -0.175 8.112 8.270 0.058 0.018 0.446 102 E N 1.991 122.215 120.200 0.039 0.000 2.474 102 E HA 0.121 4.488 4.350 0.030 0.000 0.195 102 E C 0.063 176.676 176.600 0.021 0.000 1.039 102 E CA 0.086 56.503 56.400 0.029 0.000 0.881 102 E CB 0.817 30.530 29.700 0.023 0.000 0.970 102 E HN 0.579 8.965 8.360 0.042 0.000 0.486 103 G N -0.740 108.076 108.800 0.028 0.000 2.317 103 G HA2 0.029 4.002 3.960 0.021 0.000 0.293 103 G HA3 0.029 3.995 3.960 0.011 0.000 0.293 103 G C -2.119 172.806 174.900 0.041 0.000 1.287 103 G CA -0.517 44.597 45.100 0.023 0.000 0.850 103 G HN -0.477 7.774 8.290 0.037 0.061 0.515 104 I N 0.515 121.109 120.570 0.041 0.000 2.336 104 I HA 0.241 4.470 4.170 0.099 0.000 0.292 104 I C 0.315 176.492 176.117 0.100 0.000 0.991 104 I CA -0.346 61.001 61.300 0.079 0.000 1.227 104 I CB 0.981 39.020 38.000 0.066 0.000 1.366 104 I HN -0.012 8.213 8.210 0.024 0.000 0.466 105 F N 0.000 119.954 119.950 0.007 0.000 2.286 105 F HA 0.000 4.531 4.527 0.007 0.000 0.279 105 F CA 0.000 58.004 58.000 0.006 0.000 1.383 105 F CB 0.000 39.004 39.000 0.006 0.000 1.145 105 F HN 0.000 8.471 8.300 0.284 0.000 0.574