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 2jv2_1_A DATA FIRST_RESID 8 DATA SEQUENCE EGVIMSELKL KPLPKVELPP DFVDVIRIKL QGKTVRTGDV IGISILGKEV DATA SEQUENCE KFKVVQAYPS PLRVEDRTKI TLVTHP 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 8 E HA 0.000 4.351 4.350 0.002 0.000 0.000 8 E C 0.000 176.601 176.600 0.001 0.000 0.000 8 E CA 0.000 56.401 56.400 0.002 0.000 0.000 8 E CB 0.000 29.701 29.700 0.001 0.000 0.000 9 G N 2.427 111.229 108.800 0.002 0.000 2.528 9 G HA2 0.169 4.130 3.960 0.000 0.000 0.289 9 G HA3 0.169 4.131 3.960 0.002 0.000 0.289 9 G C -1.397 173.504 174.900 0.001 0.000 1.192 9 G CA -0.609 44.492 45.100 0.001 0.000 0.921 9 G HN -0.029 8.263 8.290 0.003 0.000 0.512 10 V N 0.372 120.286 119.914 0.000 0.000 2.509 10 V HA 0.094 4.215 4.120 0.001 0.000 0.284 10 V C 0.116 176.211 176.094 0.001 0.000 1.047 10 V CA -0.276 62.024 62.300 -0.000 0.000 0.952 10 V CB 0.859 32.681 31.823 -0.003 0.000 0.988 10 V HN -0.055 8.135 8.190 -0.001 0.000 0.469 11 I N 6.442 127.014 120.570 0.003 0.000 2.377 11 I HA 0.309 4.484 4.170 0.008 0.000 0.293 11 I C -0.803 175.318 176.117 0.006 0.000 0.987 11 I CA -0.395 60.909 61.300 0.007 0.000 1.185 11 I CB 0.700 38.705 38.000 0.009 0.000 1.341 11 I HN 0.027 8.239 8.210 0.003 0.000 0.455 12 M N 4.522 124.127 119.600 0.008 0.000 2.238 12 M HA 0.456 4.941 4.480 0.008 0.000 0.278 12 M C -1.470 174.841 176.300 0.018 0.000 1.040 12 M CA -0.344 54.960 55.300 0.007 0.000 0.969 12 M CB 1.552 34.149 32.600 -0.004 0.000 1.694 12 M HN 0.024 8.320 8.290 0.011 0.000 0.472 13 S N 3.807 119.522 115.700 0.026 0.000 2.651 13 S HA 0.253 4.855 4.470 0.068 -0.091 0.291 13 S C -1.228 173.401 174.600 0.047 0.000 1.141 13 S CA -0.783 57.445 58.200 0.048 0.000 1.027 13 S CB 2.843 66.068 63.200 0.042 0.000 1.043 13 S HN -0.020 8.302 8.310 0.020 0.000 0.530 14 E N 1.019 121.268 120.200 0.081 0.000 2.392 14 E HA 0.819 5.401 4.350 0.047 -0.204 0.279 14 E C -2.948 173.721 176.600 0.115 0.000 0.964 14 E CA -0.518 55.927 56.400 0.074 0.000 0.777 14 E CB 4.918 34.644 29.700 0.043 0.000 1.249 14 E HN 0.219 8.652 8.360 0.121 0.000 0.449 15 L N 3.116 124.389 121.223 0.084 0.000 2.385 15 L HA 0.535 4.947 4.340 0.119 0.000 0.273 15 L C -2.379 174.542 176.870 0.085 0.000 0.990 15 L CA -0.970 53.923 54.840 0.089 0.000 0.821 15 L CB 4.040 46.127 42.059 0.047 0.000 1.279 15 L HN 0.363 8.627 8.230 0.058 0.000 0.412 16 K N 5.492 125.958 120.400 0.111 0.000 2.185 16 K HA 0.492 5.003 4.320 0.079 -0.143 0.269 16 K C -1.351 175.302 176.600 0.089 0.000 0.987 16 K CA -1.041 55.304 56.287 0.098 0.000 0.865 16 K CB 2.016 34.593 32.500 0.127 0.000 1.090 16 K HN 0.027 8.359 8.250 0.138 0.000 0.450 17 L N 2.544 123.820 121.223 0.089 0.000 2.354 17 L HA 0.616 5.135 4.340 0.112 -0.112 0.264 17 L C -2.030 174.926 176.870 0.144 0.000 1.008 17 L CA -1.410 53.499 54.840 0.116 0.000 0.819 17 L CB 4.559 46.679 42.059 0.101 0.000 1.339 17 L HN 0.142 8.421 8.230 0.083 0.000 0.420 18 K N 0.888 121.388 120.400 0.166 0.000 2.471 18 K HA 0.715 5.116 4.320 0.135 0.000 0.252 18 K C -2.976 173.701 176.600 0.128 0.000 0.938 18 K CA -3.645 52.724 56.287 0.137 0.000 0.796 18 K CB 4.090 36.646 32.500 0.093 0.000 1.161 18 K HN 0.145 8.498 8.250 0.171 0.000 0.425 19 P HA 0.027 4.206 4.420 -0.401 0.000 0.271 19 P C -0.870 176.334 177.300 -0.161 0.000 1.216 19 P CA -0.146 62.844 63.100 -0.184 0.000 0.776 19 P CB 0.586 32.164 31.700 -0.204 0.000 0.881 20 L N 2.330 123.421 121.223 -0.219 0.000 2.068 20 L HA 0.084 4.361 4.340 -0.104 0.000 0.204 20 L C -0.334 176.450 176.870 -0.144 0.000 1.076 20 L CA 1.562 56.315 54.840 -0.145 0.000 0.753 20 L CB -1.859 40.124 42.059 -0.126 0.000 0.910 20 L HN 0.048 8.079 8.230 -0.332 0.000 0.439 21 P HA 0.071 4.425 4.420 -0.110 0.000 0.272 21 P C -1.505 175.718 177.300 -0.128 0.000 1.240 21 P CA -0.606 62.412 63.100 -0.136 0.000 0.791 21 P CB 0.553 32.168 31.700 -0.140 0.000 0.978 22 K N 0.005 120.345 120.400 -0.100 0.000 2.171 22 K HA -0.048 4.220 4.320 -0.087 0.000 0.274 22 K C -0.666 175.886 176.600 -0.080 0.000 1.110 22 K CA -0.026 56.210 56.287 -0.085 0.000 0.952 22 K CB -0.879 31.579 32.500 -0.070 0.000 1.309 22 K HN 0.139 8.335 8.250 -0.090 0.000 0.414 23 V N 2.972 122.832 119.914 -0.090 0.000 2.932 23 V HA 0.175 4.248 4.120 -0.079 0.000 0.307 23 V C -1.644 174.398 176.094 -0.088 0.000 1.147 23 V CA -0.765 61.479 62.300 -0.093 0.000 0.951 23 V CB 3.471 35.222 31.823 -0.119 0.000 1.031 23 V HN -0.204 7.930 8.190 -0.095 0.000 0.426 24 E N 5.305 125.451 120.200 -0.091 0.000 2.155 24 E HA 0.278 4.589 4.350 -0.064 0.000 0.264 24 E C -1.265 175.238 176.600 -0.161 0.000 0.886 24 E CA -0.794 55.554 56.400 -0.087 0.000 0.752 24 E CB 1.143 30.814 29.700 -0.048 0.000 1.133 24 E HN 0.192 8.499 8.360 -0.088 0.000 0.414 25 L N 5.228 126.315 121.223 -0.227 0.000 2.334 25 L HA 0.358 4.340 4.340 -0.597 0.000 0.277 25 L C -1.510 175.237 176.870 -0.205 0.000 1.075 25 L CA -2.608 51.943 54.840 -0.481 0.000 0.804 25 L CB -0.079 41.499 42.059 -0.801 0.000 1.174 25 L HN 0.208 8.347 8.230 -0.151 0.000 0.438 26 P HA 0.127 4.572 4.420 0.042 0.000 0.270 26 P C -1.346 176.051 177.300 0.161 0.000 1.227 26 P CA -1.116 62.035 63.100 0.085 0.000 0.788 26 P CB -0.289 31.513 31.700 0.170 0.000 0.926 27 P HA -0.127 4.350 4.420 0.096 0.000 0.234 27 P C -0.149 177.228 177.300 0.128 0.000 1.167 27 P CA 1.460 64.623 63.100 0.105 0.000 0.763 27 P CB 0.182 31.921 31.700 0.065 0.000 0.835 28 D N -3.312 117.188 120.400 0.166 0.000 2.234 28 D HA -0.155 4.519 4.640 0.057 0.000 0.205 28 D C 1.460 177.818 176.300 0.097 0.000 0.962 28 D CA 1.769 55.830 54.000 0.101 0.000 0.855 28 D CB -0.930 39.909 40.800 0.066 0.000 0.951 28 D HN 0.246 8.676 8.370 0.204 0.063 0.500 29 F N 0.154 120.110 119.950 0.010 0.000 2.126 29 F HA -0.299 4.231 4.527 0.005 0.000 0.299 29 F C 1.733 177.523 175.800 -0.017 0.000 1.096 29 F CA 3.944 61.947 58.000 0.006 0.000 1.255 29 F CB -0.041 38.977 39.000 0.029 0.000 0.997 29 F HN -0.606 8.016 8.300 0.573 0.022 0.479 30 V N -1.393 118.632 119.914 0.185 0.000 2.469 30 V HA -0.461 3.695 4.120 0.060 0.000 0.251 30 V C 1.340 177.450 176.094 0.026 0.000 1.064 30 V CA 3.456 65.803 62.300 0.078 0.000 1.066 30 V CB -0.534 31.330 31.823 0.067 0.000 0.667 30 V HN -0.024 8.297 8.190 0.218 0.000 0.461 31 D N -0.691 119.721 120.400 0.021 0.000 2.123 31 D HA -0.196 4.440 4.640 -0.006 0.000 0.200 31 D C 2.638 178.919 176.300 -0.031 0.000 0.976 31 D CA 3.752 57.748 54.000 -0.008 0.000 0.831 31 D CB -0.595 40.200 40.800 -0.008 0.000 0.974 31 D HN -0.611 7.766 8.370 0.041 0.018 0.469 32 V N 0.834 120.715 119.914 -0.054 0.000 2.427 32 V HA -0.354 3.721 4.120 -0.075 0.000 0.248 32 V C 2.181 178.233 176.094 -0.070 0.000 1.051 32 V CA 3.523 65.772 62.300 -0.085 0.000 1.048 32 V CB -0.321 31.404 31.823 -0.163 0.000 0.666 32 V HN -0.818 7.258 8.190 -0.050 0.084 0.456 33 I N -0.616 119.919 120.570 -0.059 0.000 2.226 33 I HA -0.449 3.668 4.170 -0.087 0.000 0.245 33 I C 1.981 178.056 176.117 -0.070 0.000 1.100 33 I CA 2.623 63.875 61.300 -0.081 0.000 1.374 33 I CB -1.550 36.382 38.000 -0.113 0.000 1.057 33 I HN 0.210 8.397 8.210 -0.038 0.000 0.413 34 R N 0.063 120.532 120.500 -0.051 0.000 2.091 34 R HA -0.327 3.988 4.340 -0.041 0.000 0.238 34 R C 2.764 179.044 176.300 -0.034 0.000 1.136 34 R CA 3.816 59.894 56.100 -0.038 0.000 0.959 34 R CB -0.189 30.096 30.300 -0.024 0.000 0.856 34 R HN -0.608 7.637 8.270 -0.041 0.000 0.437 35 I N -1.105 119.444 120.570 -0.035 0.000 2.252 35 I HA -0.425 3.730 4.170 -0.025 0.000 0.245 35 I C 1.924 178.022 176.117 -0.032 0.000 1.102 35 I CA 3.176 64.457 61.300 -0.031 0.000 1.385 35 I CB -0.089 37.890 38.000 -0.034 0.000 1.064 35 I HN -0.478 7.709 8.210 -0.038 0.000 0.414 36 K N -1.216 119.161 120.400 -0.039 0.000 2.057 36 K HA -0.237 4.065 4.320 -0.029 0.000 0.206 36 K C 1.632 178.213 176.600 -0.031 0.000 1.050 36 K CA 2.879 59.145 56.287 -0.035 0.000 0.935 36 K CB 0.393 32.869 32.500 -0.041 0.000 0.715 36 K HN -0.690 7.533 8.250 -0.046 0.000 0.439 37 L N -3.392 117.809 121.223 -0.038 0.000 2.249 37 L HA -0.014 4.309 4.340 -0.029 0.000 0.207 37 L C 0.067 176.923 176.870 -0.024 0.000 1.090 37 L CA 0.295 55.115 54.840 -0.034 0.000 0.802 37 L CB 0.831 42.860 42.059 -0.050 0.000 0.947 37 L HN -0.362 7.841 8.230 -0.045 0.000 0.453 38 Q N -1.554 118.233 119.800 -0.022 0.000 2.369 38 Q HA -0.463 4.002 4.340 -0.014 -0.133 0.295 38 Q C 1.316 177.309 176.000 -0.012 0.000 1.075 38 Q CA 1.403 57.196 55.803 -0.015 0.000 0.941 38 Q CB 0.031 28.760 28.738 -0.015 0.000 1.260 38 Q HN -0.441 7.813 8.270 -0.026 0.000 0.417 39 G N 2.303 111.098 108.800 -0.008 0.000 2.284 39 G HA2 -0.550 3.407 3.960 -0.005 0.000 0.230 39 G HA3 -0.550 3.406 3.960 -0.007 0.000 0.230 39 G C -0.826 174.071 174.900 -0.005 0.000 1.021 39 G CA -0.147 44.949 45.100 -0.006 0.000 0.619 39 G HN 0.646 8.931 8.290 -0.007 0.000 0.510 40 K N 2.111 122.507 120.400 -0.007 0.000 2.118 40 K HA 0.221 4.539 4.320 -0.004 0.000 0.264 40 K C -0.858 175.739 176.600 -0.004 0.000 1.000 40 K CA -0.633 55.651 56.287 -0.005 0.000 0.929 40 K CB 1.136 33.633 32.500 -0.007 0.000 1.021 40 K HN -0.417 7.734 8.250 -0.009 0.093 0.463 41 T N 1.553 116.105 114.554 -0.003 0.000 2.907 41 T HA 0.524 5.035 4.350 -0.002 -0.161 0.284 41 T C -0.100 174.599 174.700 -0.003 0.000 1.004 41 T CA -0.498 61.600 62.100 -0.003 0.000 1.063 41 T CB 1.140 70.006 68.868 -0.003 0.000 0.992 41 T HN -0.002 8.236 8.240 -0.003 0.000 0.483 42 V N -1.860 118.052 119.914 -0.004 0.000 2.735 42 V HA 0.452 4.571 4.120 -0.002 0.000 0.310 42 V C -2.273 173.814 176.094 -0.011 0.000 1.061 42 V CA -2.083 60.214 62.300 -0.004 0.000 0.913 42 V CB 2.833 34.656 31.823 -0.001 0.000 1.005 42 V HN 0.710 8.898 8.190 -0.004 0.000 0.428 43 R N 2.235 122.728 120.500 -0.012 0.000 2.744 43 R HA 0.402 4.719 4.340 -0.037 0.000 0.279 43 R C -0.703 175.582 176.300 -0.025 0.000 0.977 43 R CA -1.912 54.172 56.100 -0.026 0.000 0.906 43 R CB 4.601 34.888 30.300 -0.022 0.000 1.197 43 R HN 0.339 8.847 8.270 -0.006 -0.241 0.463 44 T N 3.372 117.899 114.554 -0.045 0.000 2.934 44 T HA -0.553 3.783 4.350 -0.023 0.000 0.306 44 T C 1.201 175.890 174.700 -0.018 0.000 1.042 44 T CA 3.007 65.085 62.100 -0.037 0.000 1.145 44 T CB -0.225 68.601 68.868 -0.070 0.000 0.982 44 T HN 0.469 8.670 8.240 -0.066 0.000 0.544 45 G N 7.535 116.334 108.800 -0.002 0.000 2.234 45 G HA2 -0.423 3.542 3.960 0.009 0.000 0.235 45 G HA3 -0.423 3.535 3.960 -0.002 0.000 0.235 45 G C -0.376 174.531 174.900 0.011 0.000 0.997 45 G CA -0.273 44.829 45.100 0.004 0.000 0.623 45 G HN 0.241 8.535 8.290 0.006 0.000 0.514 46 D N 3.039 123.447 120.400 0.013 0.000 2.400 46 D HA 0.012 4.661 4.640 0.015 0.000 0.238 46 D C -1.217 175.104 176.300 0.035 0.000 1.157 46 D CA 1.328 55.340 54.000 0.019 0.000 0.889 46 D CB 1.005 41.815 40.800 0.017 0.000 1.199 46 D HN -0.527 7.767 8.370 0.007 0.080 0.436 47 V N 0.381 120.318 119.914 0.037 0.000 2.638 47 V HA 0.493 4.799 4.120 0.072 -0.143 0.306 47 V C -0.238 175.893 176.094 0.060 0.000 1.052 47 V CA -1.447 60.885 62.300 0.054 0.000 0.885 47 V CB 2.310 34.155 31.823 0.037 0.000 0.999 47 V HN 0.118 8.325 8.190 0.029 0.000 0.424 48 I N 3.132 123.757 120.570 0.093 0.000 2.769 48 I HA 0.620 4.830 4.170 0.067 0.000 0.298 48 I C -1.636 174.564 176.117 0.138 0.000 1.128 48 I CA -1.671 59.685 61.300 0.093 0.000 1.031 48 I CB 3.575 41.622 38.000 0.078 0.000 1.235 48 I HN 0.268 8.553 8.210 0.126 0.000 0.423 49 G N 2.118 110.984 108.800 0.111 0.000 2.379 49 G HA2 0.796 4.965 3.960 0.151 0.000 0.327 49 G HA3 0.796 4.805 3.960 0.081 0.000 0.327 49 G C -1.186 173.802 174.900 0.146 0.000 1.145 49 G CA -0.837 44.338 45.100 0.124 0.000 0.905 49 G HN 0.094 8.432 8.290 0.081 0.000 0.466 50 I N 2.368 123.063 120.570 0.208 0.000 2.498 50 I HA 0.259 4.503 4.170 0.123 0.000 0.290 50 I C -0.861 175.349 176.117 0.156 0.000 1.032 50 I CA -0.897 60.514 61.300 0.184 0.000 1.073 50 I CB 3.647 41.803 38.000 0.259 0.000 1.251 50 I HN 0.156 8.515 8.210 0.248 0.000 0.426 51 S N 6.559 122.322 115.700 0.105 0.000 2.465 51 S HA 0.242 4.762 4.470 0.084 0.000 0.279 51 S C -0.536 174.123 174.600 0.098 0.000 1.201 51 S CA -0.282 57.970 58.200 0.087 0.000 1.053 51 S CB 0.446 63.680 63.200 0.057 0.000 0.953 51 S HN 0.286 8.647 8.310 0.086 0.000 0.488 52 I N 5.271 125.911 120.570 0.117 0.000 2.466 52 I HA 0.202 4.434 4.170 0.103 0.000 0.289 52 I C -0.333 175.852 176.117 0.112 0.000 1.026 52 I CA -0.486 60.894 61.300 0.134 0.000 1.078 52 I CB 2.773 40.915 38.000 0.236 0.000 1.249 52 I HN 0.175 8.452 8.210 0.112 0.000 0.429 53 L N 6.486 127.760 121.223 0.083 0.000 3.839 53 L HA -0.401 3.969 4.340 0.051 0.000 0.416 53 L C -0.063 176.840 176.870 0.056 0.000 1.195 53 L CA 0.610 55.492 54.840 0.070 0.000 0.946 53 L CB -1.745 40.375 42.059 0.102 0.000 1.891 53 L HN 0.782 9.051 8.230 0.066 0.000 0.963 54 G N -4.944 103.885 108.800 0.048 0.000 2.147 54 G HA2 -0.361 3.618 3.960 0.032 0.000 0.244 54 G HA3 -0.361 3.617 3.960 0.031 0.000 0.244 54 G C -1.277 173.645 174.900 0.036 0.000 1.005 54 G CA -0.211 44.911 45.100 0.036 0.000 0.713 54 G HN 0.110 8.399 8.290 0.051 0.031 0.515 55 K N 0.044 120.472 120.400 0.046 0.000 2.471 55 K HA 0.207 4.541 4.320 0.023 0.000 0.252 55 K C -1.575 175.048 176.600 0.038 0.000 0.938 55 K CA -1.016 55.293 56.287 0.035 0.000 0.796 55 K CB 2.406 34.929 32.500 0.038 0.000 1.161 55 K HN -0.285 7.851 8.250 0.061 0.151 0.425 56 E N 5.991 126.203 120.200 0.019 0.000 2.259 56 E HA 0.028 4.402 4.350 0.040 0.000 0.281 56 E C -0.771 175.820 176.600 -0.015 0.000 1.037 56 E CA 0.124 56.534 56.400 0.017 0.000 0.854 56 E CB 0.492 30.196 29.700 0.007 0.000 1.051 56 E HN 0.256 8.623 8.360 0.011 0.000 0.409 57 V N 7.529 127.435 119.914 -0.013 0.000 2.588 57 V HA 0.338 4.350 4.120 -0.179 0.000 0.304 57 V C -2.198 173.789 176.094 -0.179 0.000 1.042 57 V CA -2.356 59.852 62.300 -0.153 0.000 0.877 57 V CB 3.258 34.968 31.823 -0.188 0.000 0.996 57 V HN 0.256 8.476 8.190 0.049 0.000 0.425 58 K N 7.561 127.809 120.400 -0.254 0.000 2.183 58 K HA 0.210 4.524 4.320 -0.009 0.000 0.274 58 K C -1.194 175.218 176.600 -0.313 0.000 1.009 58 K CA -0.478 55.717 56.287 -0.154 0.000 0.888 58 K CB 1.155 33.599 32.500 -0.094 0.000 1.078 58 K HN 0.326 8.420 8.250 -0.260 0.000 0.459 59 F N 3.533 123.490 119.950 0.012 0.000 2.482 59 F HA 0.330 4.863 4.527 0.011 0.000 0.331 59 F C -1.242 174.565 175.800 0.012 0.000 1.115 59 F CA -0.964 57.044 58.000 0.014 0.000 0.955 59 F CB 3.158 42.171 39.000 0.022 0.000 1.136 59 F HN 0.257 8.714 8.300 0.261 0.000 0.452 60 K N 2.759 123.265 120.400 0.177 0.000 2.138 60 K HA 0.475 4.853 4.320 0.097 0.000 0.263 60 K C -1.261 175.409 176.600 0.116 0.000 0.965 60 K CA -1.679 54.674 56.287 0.111 0.000 0.868 60 K CB 3.397 35.933 32.500 0.060 0.000 1.083 60 K HN 0.127 8.469 8.250 0.154 0.000 0.443 61 V N 6.797 126.759 119.914 0.081 0.000 2.427 61 V HA -0.076 4.089 4.120 0.075 0.000 0.268 61 V C 0.168 176.292 176.094 0.051 0.000 1.046 61 V CA 0.442 62.780 62.300 0.063 0.000 0.970 61 V CB -1.166 30.681 31.823 0.039 0.000 1.001 61 V HN 0.208 8.439 8.190 0.068 0.000 0.476 62 V N 9.450 129.402 119.914 0.063 0.000 2.407 62 V HA -0.162 3.989 4.120 0.052 0.000 0.245 62 V C 0.200 176.320 176.094 0.043 0.000 1.041 62 V CA 2.293 64.629 62.300 0.060 0.000 1.040 62 V CB 0.306 32.178 31.823 0.083 0.000 0.671 62 V HN 0.318 8.553 8.190 0.076 0.000 0.455 63 Q N -5.201 114.626 119.800 0.045 0.000 2.403 63 Q HA 0.227 4.516 4.340 -0.086 0.000 0.267 63 Q C -2.517 173.466 176.000 -0.029 0.000 0.991 63 Q CA -0.250 55.541 55.803 -0.021 0.000 0.906 63 Q CB 4.571 33.358 28.738 0.082 0.000 1.422 63 Q HN -0.766 7.543 8.270 0.065 0.000 0.400 64 A N 3.520 126.246 122.820 -0.158 0.000 2.304 64 A HA 0.403 4.731 4.320 0.013 0.000 0.323 64 A C -2.224 175.212 177.584 -0.246 0.000 1.195 64 A CA -1.439 50.538 52.037 -0.102 0.000 0.826 64 A CB 2.556 21.508 19.000 -0.080 0.000 1.184 64 A HN 0.651 8.672 8.150 -0.215 0.000 0.496 65 Y N 1.490 121.794 120.300 0.006 0.000 2.326 65 Y HA 0.310 4.863 4.550 0.005 0.000 0.329 65 Y C -2.240 173.662 175.900 0.003 0.000 0.973 65 Y CA -2.809 55.294 58.100 0.005 0.000 1.162 65 Y CB 3.172 41.636 38.460 0.005 0.000 1.147 65 Y HN 0.142 8.530 8.280 0.180 0.000 0.456 66 P HA 0.084 4.525 4.420 0.035 0.000 0.274 66 P C -1.200 176.083 177.300 -0.027 0.000 1.246 66 P CA -0.552 62.576 63.100 0.046 0.000 0.795 66 P CB 0.987 32.717 31.700 0.049 0.000 1.006 67 S N 0.010 115.662 115.700 -0.081 0.000 2.525 67 S HA 0.275 4.709 4.470 -0.059 0.000 0.290 67 S C -1.386 173.189 174.600 -0.042 0.000 1.152 67 S CA -1.563 56.593 58.200 -0.074 0.000 1.072 67 S CB 0.732 63.861 63.200 -0.119 0.000 1.027 67 S HN -0.063 8.185 8.310 -0.102 0.000 0.500 68 P HA 0.231 4.743 4.420 -0.031 -0.110 0.274 68 P C -1.921 175.373 177.300 -0.011 0.000 1.246 68 P CA -0.353 62.734 63.100 -0.022 0.000 0.795 68 P CB 1.086 32.776 31.700 -0.015 0.000 1.006 69 L N -4.229 116.991 121.223 -0.005 0.000 2.415 69 L HA 0.525 4.869 4.340 0.006 0.000 0.256 69 L C -1.455 175.417 176.870 0.004 0.000 1.010 69 L CA -1.020 53.823 54.840 0.005 0.000 0.826 69 L CB 3.043 45.113 42.059 0.017 0.000 1.405 69 L HN -0.155 8.070 8.230 -0.009 0.000 0.410 70 R N -0.081 120.422 120.500 0.005 0.000 2.404 70 R HA 0.310 4.812 4.340 0.000 -0.162 0.291 70 R C 0.111 176.413 176.300 0.004 0.000 1.025 70 R CA -0.750 55.351 56.100 0.003 0.000 0.991 70 R CB 1.213 31.514 30.300 0.001 0.000 1.053 70 R HN 0.104 8.378 8.270 0.006 0.000 0.479 71 V N 3.319 123.233 119.914 0.000 0.000 2.461 71 V HA -0.025 4.098 4.120 0.005 0.000 0.275 71 V C -1.733 174.359 176.094 -0.002 0.000 1.047 71 V CA 0.628 62.928 62.300 -0.000 0.000 0.955 71 V CB 0.703 32.522 31.823 -0.007 0.000 0.988 71 V HN -0.095 8.093 8.190 -0.002 0.000 0.471 72 E N 6.398 126.597 120.200 -0.000 0.000 2.410 72 E HA 0.208 4.556 4.350 -0.004 0.000 0.269 72 E C -0.143 176.456 176.600 -0.003 0.000 0.937 72 E CA -2.182 54.217 56.400 -0.002 0.000 0.793 72 E CB 3.564 33.265 29.700 0.001 0.000 1.314 72 E HN -0.681 7.681 8.360 0.003 0.000 0.447 73 D N 2.253 122.651 120.400 -0.004 0.000 2.221 73 D HA -0.287 4.350 4.640 -0.006 0.000 0.204 73 D C 0.146 176.445 176.300 -0.002 0.000 0.982 73 D CA 2.664 56.661 54.000 -0.004 0.000 0.857 73 D CB -0.267 40.530 40.800 -0.005 0.000 0.934 73 D HN 0.414 8.782 8.370 -0.005 0.000 0.475 74 R N -2.286 118.214 120.500 0.000 0.000 2.200 74 R HA -0.041 4.300 4.340 0.001 0.000 0.208 74 R C 0.268 176.571 176.300 0.004 0.000 1.033 74 R CA 0.225 56.326 56.100 0.002 0.000 1.000 74 R CB 0.414 30.715 30.300 0.002 0.000 0.906 74 R HN -0.301 7.938 8.270 0.000 0.031 0.462 75 T N 2.108 116.665 114.554 0.006 0.000 2.851 75 T HA -0.160 4.325 4.350 0.014 -0.126 0.298 75 T C -0.424 174.282 174.700 0.010 0.000 0.977 75 T CA 1.447 63.554 62.100 0.011 0.000 1.126 75 T CB 0.769 69.645 68.868 0.013 0.000 0.916 75 T HN -0.574 7.515 8.240 0.004 0.154 0.529 76 K N 7.311 127.718 120.400 0.012 0.000 2.174 76 K HA 0.158 4.482 4.320 0.007 0.000 0.275 76 K C -1.427 175.183 176.600 0.016 0.000 1.015 76 K CA -0.184 56.109 56.287 0.010 0.000 0.933 76 K CB 1.609 34.112 32.500 0.006 0.000 1.025 76 K HN -0.079 8.180 8.250 0.014 0.000 0.463 77 I N 2.314 122.892 120.570 0.014 0.000 2.545 77 I HA 0.658 5.037 4.170 0.026 -0.193 0.292 77 I C -0.215 175.915 176.117 0.022 0.000 1.040 77 I CA -1.364 59.947 61.300 0.018 0.000 1.068 77 I CB 3.343 41.346 38.000 0.005 0.000 1.251 77 I HN 0.204 8.420 8.210 0.011 0.000 0.424 78 T N 7.334 121.906 114.554 0.031 0.000 2.861 78 T HA 0.390 4.758 4.350 0.030 0.000 0.287 78 T C -1.842 172.887 174.700 0.048 0.000 1.003 78 T CA -0.859 61.261 62.100 0.034 0.000 0.977 78 T CB 2.200 71.085 68.868 0.027 0.000 0.996 78 T HN 0.075 8.337 8.240 0.038 0.000 0.448 79 L N 5.486 126.740 121.223 0.052 0.000 2.275 79 L HA 0.398 4.929 4.340 0.090 -0.138 0.288 79 L C -0.111 176.799 176.870 0.067 0.000 1.046 79 L CA -0.640 54.244 54.840 0.073 0.000 0.805 79 L CB 0.954 43.059 42.059 0.076 0.000 1.193 79 L HN 0.376 8.633 8.230 0.045 0.000 0.426 80 V N 5.983 125.945 119.914 0.081 0.000 2.509 80 V HA 0.241 4.393 4.120 0.054 0.000 0.284 80 V C -1.058 175.097 176.094 0.101 0.000 1.047 80 V CA -0.138 62.208 62.300 0.077 0.000 0.952 80 V CB 0.894 32.769 31.823 0.086 0.000 0.988 80 V HN 0.307 8.554 8.190 0.096 0.000 0.469 81 T N 1.988 116.602 114.554 0.101 0.000 2.843 81 T HA 0.259 4.729 4.350 0.200 0.000 0.302 81 T C -0.491 174.321 174.700 0.186 0.000 1.232 81 T CA -1.312 60.881 62.100 0.155 0.000 1.009 81 T CB 1.348 70.264 68.868 0.079 0.000 1.254 81 T HN -0.071 8.206 8.240 0.061 0.000 0.504 82 H N 0.785 119.852 119.070 -0.003 0.000 2.483 82 H HA 0.429 4.984 4.556 -0.001 0.000 0.338 82 H C -1.195 174.130 175.328 -0.006 0.000 1.152 82 H CA -0.719 55.327 56.048 -0.004 0.000 1.264 82 H CB 0.046 29.804 29.762 -0.005 0.000 1.510 82 H HN 0.531 8.995 8.280 0.307 0.000 0.530 83 P HA 0.000 4.437 4.420 0.028 0.000 0.216 83 P CA 0.000 63.123 63.100 0.038 0.000 0.800 83 P CB 0.000 31.706 31.700 0.010 0.000 0.726