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 1d3z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.445 4.480 -0.058 0.000 0.000 1 M C 0.000 176.234 176.300 -0.111 0.000 0.000 1 M CA 0.000 55.258 55.300 -0.069 0.000 0.000 1 M CB 0.000 32.564 32.600 -0.059 0.000 0.000 2 Q N 1.145 120.858 119.800 -0.144 0.000 2.230 2 Q HA 1.049 5.451 4.340 -0.247 -0.210 0.253 2 Q C 0.119 175.898 176.000 -0.368 0.000 0.919 2 Q CA -0.896 54.749 55.803 -0.264 0.000 0.908 2 Q CB 1.766 30.328 28.738 -0.294 0.000 1.245 2 Q HN 0.257 8.462 8.270 -0.109 0.000 0.437 3 I N -5.182 115.097 120.570 -0.485 0.000 3.145 3 I HA 0.683 4.711 4.170 -0.367 -0.078 0.313 3 I C -2.256 173.433 176.117 -0.713 0.000 1.122 3 I CA -1.932 59.097 61.300 -0.451 0.000 0.987 3 I CB 4.255 42.128 38.000 -0.212 0.000 1.236 3 I HN 0.518 8.459 8.210 -0.449 0.000 0.453 4 F N -0.916 119.017 119.950 -0.028 0.000 2.520 4 F HA 0.915 5.628 4.527 -0.032 -0.205 0.322 4 F C -0.941 174.825 175.800 -0.057 0.000 1.103 4 F CA -2.301 55.677 58.000 -0.037 0.000 0.926 4 F CB 3.633 42.612 39.000 -0.035 0.000 1.154 4 F HN 0.501 8.823 8.300 0.037 0.000 0.453 5 V N 1.745 121.731 119.914 0.120 0.000 2.444 5 V HA 0.623 4.960 4.120 -0.007 -0.221 0.294 5 V C -0.828 175.278 176.094 0.020 0.000 1.022 5 V CA -1.485 60.834 62.300 0.030 0.000 0.850 5 V CB 2.042 33.873 31.823 0.014 0.000 0.992 5 V HN 1.093 9.264 8.190 0.151 0.110 0.426 6 K N 8.015 128.388 120.400 -0.046 0.000 2.138 6 K HA 0.913 5.442 4.320 0.006 -0.206 0.263 6 K C -0.153 176.463 176.600 0.028 0.000 0.965 6 K CA -1.164 55.111 56.287 -0.019 0.000 0.868 6 K CB 2.962 35.426 32.500 -0.060 0.000 1.083 6 K HN 0.771 8.946 8.250 -0.125 0.000 0.443 7 T N 0.541 115.117 114.554 0.037 0.000 2.936 7 T HA 0.438 4.817 4.350 0.048 0.000 0.282 7 T C 1.884 176.614 174.700 0.050 0.000 1.003 7 T CA -2.304 59.822 62.100 0.043 0.000 1.005 7 T CB 2.390 71.275 68.868 0.030 0.000 1.097 7 T HN 0.523 8.781 8.240 0.030 0.000 0.532 8 L N -0.237 121.012 121.223 0.044 0.000 2.353 8 L HA -0.091 4.277 4.340 0.046 0.000 0.220 8 L C 1.219 178.105 176.870 0.027 0.000 1.133 8 L CA 2.400 57.263 54.840 0.037 0.000 0.798 8 L CB -0.412 41.663 42.059 0.027 0.000 0.922 8 L HN 0.638 8.891 8.230 0.039 0.000 0.445 9 T N -5.019 109.549 114.554 0.024 0.000 3.107 9 T HA -0.015 4.344 4.350 0.015 0.000 0.249 9 T C 1.025 175.735 174.700 0.017 0.000 1.096 9 T CA -0.300 61.810 62.100 0.018 0.000 1.012 9 T CB 0.734 69.611 68.868 0.014 0.000 0.977 9 T HN -0.558 7.651 8.240 0.026 0.046 0.527 10 G N 2.445 111.258 108.800 0.022 0.000 2.141 10 G HA2 -0.427 3.548 3.960 0.024 0.000 0.231 10 G HA3 -0.427 3.541 3.960 0.013 0.000 0.231 10 G C -1.428 173.480 174.900 0.014 0.000 0.984 10 G CA -0.224 44.887 45.100 0.018 0.000 0.660 10 G HN -0.312 7.809 8.290 0.029 0.186 0.525 11 K N 0.830 121.241 120.400 0.017 0.000 2.143 11 K HA 0.209 4.537 4.320 0.013 0.000 0.272 11 K C -1.234 175.379 176.600 0.021 0.000 1.001 11 K CA -0.709 55.588 56.287 0.017 0.000 0.915 11 K CB 1.742 34.253 32.500 0.019 0.000 1.047 11 K HN -0.312 7.951 8.250 0.021 0.000 0.458 12 T N 5.459 120.028 114.554 0.025 0.000 2.792 12 T HA 0.546 5.093 4.350 0.044 -0.171 0.280 12 T C -0.829 173.922 174.700 0.086 0.000 0.990 12 T CA -0.862 61.266 62.100 0.047 0.000 0.960 12 T CB 1.462 70.340 68.868 0.017 0.000 0.939 12 T HN 0.122 8.375 8.240 0.022 0.000 0.439 13 I N 7.230 127.862 120.570 0.104 0.000 2.441 13 I HA 0.295 4.515 4.170 0.082 0.000 0.295 13 I C -1.190 174.999 176.117 0.119 0.000 0.994 13 I CA -1.228 60.125 61.300 0.089 0.000 1.144 13 I CB 2.686 40.710 38.000 0.040 0.000 1.314 13 I HN 1.137 9.287 8.210 0.095 0.117 0.445 14 T N 8.091 122.689 114.554 0.073 0.000 2.794 14 T HA 0.658 5.059 4.350 -0.226 -0.187 0.280 14 T C -0.911 173.713 174.700 -0.127 0.000 0.987 14 T CA -0.152 61.901 62.100 -0.078 0.000 0.993 14 T CB 0.815 69.672 68.868 -0.018 0.000 0.939 14 T HN 0.374 8.655 8.240 0.067 0.000 0.449 15 L N 4.080 125.177 121.223 -0.210 0.000 2.354 15 L HA 0.501 4.780 4.340 -0.101 0.000 0.264 15 L C -1.949 174.821 176.870 -0.166 0.000 1.008 15 L CA -1.479 53.274 54.840 -0.144 0.000 0.819 15 L CB 3.977 45.968 42.059 -0.112 0.000 1.339 15 L HN 0.570 8.600 8.230 -0.334 0.000 0.420 16 E N 2.537 122.669 120.200 -0.113 0.000 2.134 16 E HA 0.404 4.807 4.350 -0.125 -0.128 0.278 16 E C -0.957 175.593 176.600 -0.084 0.000 0.959 16 E CA -0.813 55.526 56.400 -0.101 0.000 0.783 16 E CB 0.899 30.556 29.700 -0.072 0.000 1.095 16 E HN 0.270 8.577 8.360 -0.087 0.000 0.399 17 V N -0.647 119.214 119.914 -0.088 0.000 3.181 17 V HA 0.873 5.064 4.120 -0.058 -0.106 0.308 17 V C -1.445 174.613 176.094 -0.061 0.000 1.214 17 V CA -3.408 58.850 62.300 -0.071 0.000 1.053 17 V CB 4.118 35.894 31.823 -0.080 0.000 1.069 17 V HN 0.936 8.957 8.190 -0.101 0.108 0.441 18 E N -0.117 120.054 120.200 -0.048 0.000 2.244 18 E HA 0.514 4.839 4.350 -0.041 0.000 0.266 18 E C -1.507 175.070 176.600 -0.038 0.000 0.914 18 E CA -3.726 52.651 56.400 -0.040 0.000 0.794 18 E CB 1.196 30.877 29.700 -0.031 0.000 1.210 18 E HN 0.434 9.180 8.360 -0.045 -0.413 0.414 19 P HA -0.104 4.292 4.420 -0.040 0.000 0.221 19 P C -0.026 177.259 177.300 -0.024 0.000 1.145 19 P CA 2.289 65.369 63.100 -0.033 0.000 0.795 19 P CB 0.193 31.875 31.700 -0.029 0.000 0.775 20 S N -7.028 108.659 115.700 -0.022 0.000 2.593 20 S HA -0.097 4.364 4.470 -0.016 0.000 0.217 20 S C -0.321 174.271 174.600 -0.014 0.000 0.966 20 S CA 0.127 58.316 58.200 -0.017 0.000 0.914 20 S CB -0.613 62.577 63.200 -0.016 0.000 0.776 20 S HN -0.314 7.942 8.310 -0.024 0.040 0.523 21 D N 4.176 124.565 120.400 -0.018 0.000 2.382 21 D HA 0.088 4.720 4.640 -0.014 0.000 0.245 21 D C -0.229 176.067 176.300 -0.006 0.000 1.120 21 D CA 1.180 55.170 54.000 -0.016 0.000 0.890 21 D CB 0.881 41.665 40.800 -0.026 0.000 1.201 21 D HN -0.128 8.040 8.370 -0.024 0.187 0.433 22 T N -1.887 112.666 114.554 -0.001 0.000 2.899 22 T HA 0.159 4.643 4.350 0.022 -0.120 0.284 22 T C 1.264 175.970 174.700 0.010 0.000 1.004 22 T CA -0.698 61.409 62.100 0.012 0.000 1.043 22 T CB 2.370 71.245 68.868 0.011 0.000 1.013 22 T HN -0.118 8.119 8.240 -0.005 0.000 0.518 23 I N 2.226 122.812 120.570 0.026 0.000 2.286 23 I HA -0.411 3.757 4.170 -0.004 0.000 0.248 23 I C 1.496 177.615 176.117 0.004 0.000 1.115 23 I CA 2.678 63.986 61.300 0.012 0.000 1.392 23 I CB -1.405 36.612 38.000 0.028 0.000 1.065 23 I HN 0.468 8.706 8.210 0.046 0.000 0.418 24 E N 0.382 120.588 120.200 0.010 0.000 2.118 24 E HA -0.447 3.906 4.350 0.005 0.000 0.195 24 E C 1.936 178.536 176.600 -0.001 0.000 0.992 24 E CA 3.521 59.924 56.400 0.005 0.000 0.804 24 E CB -0.375 29.330 29.700 0.008 0.000 0.741 24 E HN -0.290 8.073 8.360 0.018 0.007 0.458 25 N N -0.310 118.388 118.700 -0.003 0.000 2.142 25 N HA -0.243 4.493 4.740 -0.007 0.000 0.186 25 N C 2.502 178.003 175.510 -0.014 0.000 1.023 25 N CA 2.947 55.992 53.050 -0.008 0.000 0.852 25 N CB -0.271 38.210 38.487 -0.010 0.000 0.998 25 N HN -0.441 7.834 8.380 0.000 0.105 0.424 26 V N 1.413 121.317 119.914 -0.017 0.000 2.343 26 V HA -0.605 3.497 4.120 -0.030 0.000 0.247 26 V C 1.406 177.488 176.094 -0.019 0.000 1.051 26 V CA 4.774 67.059 62.300 -0.025 0.000 1.036 26 V CB -0.223 31.580 31.823 -0.033 0.000 0.654 26 V HN 0.084 8.179 8.190 -0.014 0.087 0.451 27 K N -1.014 119.378 120.400 -0.013 0.000 2.097 27 K HA -0.331 3.984 4.320 -0.008 0.000 0.206 27 K C 2.308 178.904 176.600 -0.007 0.000 1.049 27 K CA 3.486 59.768 56.287 -0.008 0.000 0.933 27 K CB -0.332 32.166 32.500 -0.003 0.000 0.717 27 K HN 0.124 8.368 8.250 -0.011 0.000 0.442 28 A N -0.610 122.206 122.820 -0.007 0.000 1.933 28 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 28 A C 2.079 179.658 177.584 -0.009 0.000 1.175 28 A CA 3.020 55.053 52.037 -0.007 0.000 0.628 28 A CB -0.635 18.361 19.000 -0.007 0.000 0.814 28 A HN -0.056 8.001 8.150 -0.008 0.089 0.444 29 K N -1.205 119.186 120.400 -0.014 0.000 2.097 29 K HA -0.303 4.008 4.320 -0.016 0.000 0.205 29 K C 2.478 179.069 176.600 -0.014 0.000 1.050 29 K CA 3.162 59.439 56.287 -0.017 0.000 0.938 29 K CB -0.125 32.360 32.500 -0.025 0.000 0.718 29 K HN -0.519 7.615 8.250 -0.015 0.106 0.442 30 I N -0.071 120.492 120.570 -0.012 0.000 2.286 30 I HA -0.540 3.626 4.170 -0.008 0.000 0.248 30 I C 1.382 177.497 176.117 -0.004 0.000 1.115 30 I CA 3.930 65.226 61.300 -0.007 0.000 1.392 30 I CB -0.295 37.702 38.000 -0.005 0.000 1.065 30 I HN -0.189 7.927 8.210 -0.014 0.086 0.418 31 Q N 1.223 121.021 119.800 -0.003 0.000 2.084 31 Q HA -0.418 4.033 4.340 0.000 -0.111 0.202 31 Q C 2.464 178.463 176.000 -0.002 0.000 0.978 31 Q CA 3.397 59.199 55.803 -0.002 0.000 0.844 31 Q CB -0.271 28.466 28.738 -0.002 0.000 0.898 31 Q HN 0.118 8.304 8.270 -0.005 0.081 0.426 32 D N -0.711 119.686 120.400 -0.004 0.000 2.117 32 D HA -0.214 4.424 4.640 -0.003 0.000 0.197 32 D C 1.717 178.015 176.300 -0.003 0.000 0.987 32 D CA 2.700 56.697 54.000 -0.004 0.000 0.829 32 D CB -0.069 40.727 40.800 -0.007 0.000 0.961 32 D HN -0.407 7.960 8.370 -0.006 0.000 0.460 33 K N -1.909 118.488 120.400 -0.004 0.000 2.098 33 K HA -0.089 4.230 4.320 -0.002 0.000 0.203 33 K C 1.903 178.504 176.600 0.002 0.000 1.051 33 K CA 1.873 58.159 56.287 -0.002 0.000 0.957 33 K CB 1.003 33.501 32.500 -0.003 0.000 0.738 33 K HN -0.635 7.521 8.250 -0.005 0.091 0.447 34 E N -4.956 115.246 120.200 0.002 0.000 2.490 34 E HA 0.103 4.456 4.350 0.005 0.000 0.209 34 E C 0.663 177.266 176.600 0.004 0.000 0.971 34 E CA -0.321 56.081 56.400 0.005 0.000 0.988 34 E CB 0.957 30.661 29.700 0.006 0.000 1.029 34 E HN 0.154 8.403 8.360 0.001 0.112 0.496 35 G N -0.237 108.565 108.800 0.003 0.000 2.143 35 G HA2 -0.427 3.600 3.960 0.002 0.000 0.249 35 G HA3 -0.427 3.534 3.960 0.003 0.000 0.249 35 G C -0.564 174.338 174.900 0.003 0.000 0.981 35 G CA 0.606 45.708 45.100 0.003 0.000 0.665 35 G HN 0.033 8.213 8.290 0.002 0.112 0.528 36 I N 1.701 122.274 120.570 0.004 0.000 2.337 36 I HA 0.135 4.308 4.170 0.005 0.000 0.291 36 I C -1.850 174.269 176.117 0.004 0.000 1.046 36 I CA -3.076 58.227 61.300 0.005 0.000 1.324 36 I CB 0.330 38.334 38.000 0.006 0.000 1.409 36 I HN -0.499 7.659 8.210 0.004 0.053 0.494 37 P HA 0.093 4.514 4.420 0.002 0.000 0.264 37 P C -1.219 176.083 177.300 0.004 0.000 1.193 37 P CA -1.082 62.020 63.100 0.003 0.000 0.763 37 P CB -0.625 31.077 31.700 0.003 0.000 0.810 38 P HA -0.283 4.139 4.420 0.003 0.000 0.217 38 P C 0.969 178.272 177.300 0.005 0.000 1.148 38 P CA 2.458 65.560 63.100 0.004 0.000 0.834 38 P CB 0.014 31.715 31.700 0.003 0.000 0.783 39 D N -5.246 115.157 120.400 0.005 0.000 2.312 39 D HA -0.170 4.474 4.640 0.007 0.000 0.211 39 D C 0.530 176.833 176.300 0.006 0.000 0.964 39 D CA 1.898 55.902 54.000 0.006 0.000 0.877 39 D CB -1.007 39.796 40.800 0.006 0.000 0.924 39 D HN 0.305 8.650 8.370 0.005 0.028 0.515 40 Q N -4.380 115.424 119.800 0.006 0.000 2.319 40 Q HA 0.124 4.468 4.340 0.007 0.000 0.202 40 Q C -0.905 175.100 176.000 0.008 0.000 0.896 40 Q CA -0.390 55.417 55.803 0.007 0.000 0.942 40 Q CB 1.350 30.091 28.738 0.007 0.000 1.083 40 Q HN -0.265 7.841 8.270 0.006 0.168 0.510 41 Q N -0.929 118.876 119.800 0.008 0.000 2.282 41 Q HA 0.573 5.071 4.340 0.012 -0.150 0.260 41 Q C -0.450 175.556 176.000 0.010 0.000 0.964 41 Q CA -0.959 54.850 55.803 0.010 0.000 0.880 41 Q CB 2.648 31.391 28.738 0.008 0.000 1.286 41 Q HN -0.775 7.318 8.270 0.007 0.182 0.445 42 R N 2.791 123.299 120.500 0.013 0.000 2.476 42 R HA 0.325 4.670 4.340 0.008 0.000 0.305 42 R C -1.897 174.414 176.300 0.018 0.000 0.965 42 R CA -1.239 54.868 56.100 0.013 0.000 0.867 42 R CB 2.793 33.101 30.300 0.013 0.000 1.176 42 R HN 0.644 8.924 8.270 0.017 0.000 0.447 43 L N 4.048 125.277 121.223 0.008 0.000 2.307 43 L HA 0.797 5.343 4.340 0.039 -0.183 0.284 43 L C -1.172 175.707 176.870 0.014 0.000 1.023 43 L CA -1.051 53.798 54.840 0.014 0.000 0.810 43 L CB 2.155 44.206 42.059 -0.013 0.000 1.231 43 L HN 0.522 8.750 8.230 -0.002 0.000 0.423 44 I N 2.408 123.021 120.570 0.072 0.000 2.509 44 I HA 0.696 5.092 4.170 0.030 -0.208 0.293 44 I C -1.981 174.256 176.117 0.201 0.000 1.020 44 I CA -1.201 60.149 61.300 0.083 0.000 1.088 44 I CB 3.964 41.998 38.000 0.056 0.000 1.267 44 I HN 0.826 9.101 8.210 0.109 0.000 0.430 45 F N 7.162 127.098 119.950 -0.024 0.000 2.557 45 F HA 0.536 5.128 4.527 0.107 0.000 0.316 45 F C -1.246 174.567 175.800 0.022 0.000 1.141 45 F CA -1.143 56.865 58.000 0.015 0.000 0.922 45 F CB 3.990 42.953 39.000 -0.062 0.000 1.194 45 F HN 0.670 9.036 8.300 0.111 0.000 0.443 46 A N 7.597 129.953 122.820 -0.775 0.000 2.783 46 A HA -0.313 3.720 4.320 -0.478 0.000 0.292 46 A C -0.149 177.309 177.584 -0.210 0.000 1.495 46 A CA 1.083 52.790 52.037 -0.550 0.000 0.787 46 A CB -2.001 16.614 19.000 -0.642 0.000 1.017 46 A HN 0.834 8.484 8.150 -0.833 0.000 0.516 47 G N -5.329 103.382 108.800 -0.149 0.000 2.179 47 G HA2 -0.347 3.554 3.960 -0.098 0.000 0.260 47 G HA3 -0.347 3.564 3.960 -0.081 0.000 0.260 47 G C -0.424 174.457 174.900 -0.032 0.000 0.977 47 G CA 0.092 45.140 45.100 -0.086 0.000 0.641 47 G HN 0.283 8.462 8.290 -0.164 0.012 0.533 48 K N 1.071 121.469 120.400 -0.004 0.000 2.221 48 K HA 0.234 4.572 4.320 0.030 0.000 0.258 48 K C -1.281 175.317 176.600 -0.004 0.000 0.944 48 K CA -1.408 54.897 56.287 0.030 0.000 0.823 48 K CB 1.552 34.113 32.500 0.102 0.000 1.113 48 K HN -0.170 7.885 8.250 -0.011 0.189 0.431 49 Q N 4.925 124.725 119.800 0.000 0.000 2.296 49 Q HA 0.176 4.667 4.340 -0.026 -0.167 0.262 49 Q C -0.399 175.560 176.000 -0.068 0.000 0.981 49 Q CA -0.103 55.688 55.803 -0.021 0.000 0.905 49 Q CB 0.744 29.485 28.738 0.005 0.000 1.186 49 Q HN 0.395 8.678 8.270 0.022 0.000 0.399 50 L N 7.514 128.646 121.223 -0.151 0.000 2.326 50 L HA 0.102 4.187 4.340 -0.425 0.000 0.278 50 L C -0.144 176.706 176.870 -0.033 0.000 1.092 50 L CA -0.537 54.148 54.840 -0.259 0.000 0.810 50 L CB 0.301 42.135 42.059 -0.374 0.000 1.153 50 L HN 0.501 8.663 8.230 -0.113 0.000 0.439 51 E N 2.593 122.851 120.200 0.097 0.000 2.277 51 E HA 0.027 4.413 4.350 0.060 0.000 0.274 51 E C 0.491 177.142 176.600 0.085 0.000 1.022 51 E CA -0.630 55.830 56.400 0.099 0.000 0.853 51 E CB 1.355 31.132 29.700 0.128 0.000 1.086 51 E HN -0.571 7.926 8.360 0.229 0.000 0.397 52 D N 2.055 122.486 120.400 0.052 0.000 2.264 52 D HA -0.146 4.514 4.640 0.034 0.000 0.208 52 D C 1.089 177.414 176.300 0.043 0.000 0.966 52 D CA 2.484 56.508 54.000 0.039 0.000 0.864 52 D CB -0.175 40.640 40.800 0.025 0.000 0.933 52 D HN 0.315 8.712 8.370 0.045 0.000 0.499 53 G N -3.665 105.164 108.800 0.050 0.000 3.042 53 G HA2 0.016 3.993 3.960 0.028 0.000 0.212 53 G HA3 0.016 3.995 3.960 0.032 0.000 0.212 53 G C -0.180 174.747 174.900 0.044 0.000 1.166 53 G CA -0.571 44.552 45.100 0.038 0.000 0.767 53 G HN 0.179 8.464 8.290 0.057 0.039 0.546 54 R N -1.068 119.480 120.500 0.081 0.000 2.856 54 R HA 0.465 4.823 4.340 0.029 0.000 0.258 54 R C -0.877 175.482 176.300 0.098 0.000 1.066 54 R CA -2.883 53.267 56.100 0.084 0.000 1.045 54 R CB 2.064 32.456 30.300 0.154 0.000 1.178 54 R HN -0.772 7.494 8.270 0.103 0.066 0.499 55 T N -3.430 111.161 114.554 0.062 0.000 2.948 55 T HA 0.573 5.072 4.350 0.054 -0.117 0.285 55 T C 1.205 175.969 174.700 0.106 0.000 1.019 55 T CA -2.383 59.751 62.100 0.056 0.000 1.013 55 T CB 2.950 71.823 68.868 0.008 0.000 1.117 55 T HN -0.098 8.440 8.240 0.010 -0.292 0.533 56 L N -0.158 121.099 121.223 0.056 0.000 2.042 56 L HA -0.364 4.019 4.340 0.072 0.000 0.210 56 L C 2.086 178.969 176.870 0.022 0.000 1.076 56 L CA 3.520 58.380 54.840 0.034 0.000 0.749 56 L CB -0.510 41.523 42.059 -0.042 0.000 0.893 56 L HN 0.093 8.336 8.230 0.023 0.000 0.432 57 S N -1.639 114.056 115.700 -0.008 0.000 2.399 57 S HA -0.305 4.149 4.470 -0.026 0.000 0.231 57 S C 2.369 176.941 174.600 -0.045 0.000 1.022 57 S CA 2.804 60.989 58.200 -0.025 0.000 0.983 57 S CB -0.403 62.780 63.200 -0.028 0.000 0.803 57 S HN -0.154 8.150 8.310 -0.010 0.000 0.480 58 D N 2.223 122.573 120.400 -0.083 0.000 2.218 58 D HA -0.179 4.359 4.640 -0.171 0.000 0.204 58 D C 0.687 176.787 176.300 -0.333 0.000 0.976 58 D CA 2.284 56.149 54.000 -0.225 0.000 0.853 58 D CB -0.301 40.304 40.800 -0.326 0.000 0.939 58 D HN -0.482 7.740 8.370 -0.048 0.120 0.481 59 Y N -3.894 116.388 120.300 -0.031 0.000 2.493 59 Y HA -0.009 4.565 4.550 0.041 0.000 0.275 59 Y C -1.176 174.708 175.900 -0.027 0.000 1.183 59 Y CA -0.292 57.801 58.100 -0.012 0.000 1.258 59 Y CB 0.003 38.435 38.460 -0.047 0.000 1.108 59 Y HN -0.770 7.403 8.280 0.059 0.143 0.521 60 N N -3.350 115.383 118.700 0.056 0.000 2.721 60 N HA -0.447 4.300 4.740 0.012 0.000 0.249 60 N C -1.168 174.337 175.510 -0.007 0.000 1.072 60 N CA 1.602 54.676 53.050 0.039 0.000 0.710 60 N CB -2.096 36.442 38.487 0.084 0.000 0.993 60 N HN -0.255 7.926 8.380 0.009 0.205 0.547 61 I N -0.253 120.238 120.570 -0.132 0.000 2.396 61 I HA -0.258 3.676 4.170 -0.393 0.000 0.289 61 I C -0.670 175.370 176.117 -0.129 0.000 1.056 61 I CA 0.938 62.055 61.300 -0.305 0.000 1.365 61 I CB -0.456 37.251 38.000 -0.487 0.000 1.407 61 I HN -0.652 7.494 8.210 -0.089 0.011 0.509 62 Q N 6.656 126.422 119.800 -0.057 0.000 2.240 62 Q HA 0.370 4.696 4.340 -0.023 0.000 0.260 62 Q C -0.628 175.369 176.000 -0.005 0.000 1.018 62 Q CA -1.820 53.977 55.803 -0.010 0.000 0.898 62 Q CB 3.435 32.193 28.738 0.034 0.000 1.301 62 Q HN -0.330 7.922 8.270 -0.029 0.000 0.469 63 K N -0.602 119.798 120.400 0.001 0.000 2.527 63 K HA -0.315 3.985 4.320 -0.033 0.000 0.278 63 K C 0.298 176.930 176.600 0.053 0.000 0.981 63 K CA 1.136 57.424 56.287 0.002 0.000 1.009 63 K CB -0.221 32.282 32.500 0.005 0.000 0.895 63 K HN 0.252 8.503 8.250 0.001 0.000 0.493 64 E N -1.261 118.977 120.200 0.063 0.000 3.070 64 E HA -0.421 4.123 4.350 0.324 0.000 0.285 64 E C -0.945 175.821 176.600 0.277 0.000 0.972 64 E CA 1.032 57.577 56.400 0.241 0.000 0.915 64 E CB -1.677 28.180 29.700 0.262 0.000 1.466 64 E HN 0.544 8.890 8.360 -0.024 0.000 0.432 65 S N -1.370 114.431 115.700 0.169 0.000 2.580 65 S HA -0.007 4.624 4.470 0.268 0.000 0.274 65 S C -0.836 173.925 174.600 0.267 0.000 1.329 65 S CA 1.101 59.431 58.200 0.217 0.000 1.036 65 S CB 1.359 64.610 63.200 0.085 0.000 0.919 65 S HN -0.604 7.707 8.310 0.071 0.041 0.515 66 T N 4.925 119.660 114.554 0.301 0.000 2.770 66 T HA 0.494 5.180 4.350 0.226 -0.200 0.283 66 T C -0.780 174.014 174.700 0.157 0.000 0.988 66 T CA -0.218 61.995 62.100 0.189 0.000 0.957 66 T CB 1.244 70.149 68.868 0.060 0.000 0.930 66 T HN 0.075 8.530 8.240 0.358 0.000 0.443 67 L N 5.618 126.877 121.223 0.060 0.000 2.334 67 L HA 0.277 4.874 4.340 0.287 -0.084 0.270 67 L C -1.243 175.522 176.870 -0.175 0.000 1.018 67 L CA -1.010 53.876 54.840 0.077 0.000 0.811 67 L CB 2.203 44.305 42.059 0.071 0.000 1.271 67 L HN 1.135 9.278 8.230 0.047 0.115 0.443 68 H N -0.859 118.265 119.070 0.090 0.000 2.466 68 H HA 0.376 4.962 4.556 0.050 0.000 0.338 68 H C -1.255 174.092 175.328 0.033 0.000 1.091 68 H CA -0.551 55.527 56.048 0.049 0.000 1.207 68 H CB 2.254 32.031 29.762 0.025 0.000 1.466 68 H HN 0.699 9.124 8.280 0.241 0.000 0.493 69 L N 3.957 125.253 121.223 0.121 0.000 2.307 69 L HA 0.682 5.212 4.340 0.063 -0.153 0.284 69 L C -2.010 174.901 176.870 0.069 0.000 1.023 69 L CA -0.988 53.895 54.840 0.072 0.000 0.810 69 L CB 2.544 44.629 42.059 0.043 0.000 1.231 69 L HN 0.295 8.592 8.230 0.111 0.000 0.423 70 V N 6.494 126.437 119.914 0.048 0.000 2.680 70 V HA 0.327 4.469 4.120 0.036 0.000 0.309 70 V C -1.733 174.375 176.094 0.023 0.000 1.052 70 V CA -1.485 60.836 62.300 0.034 0.000 0.908 70 V CB 3.634 35.473 31.823 0.027 0.000 1.001 70 V HN 0.901 9.117 8.190 0.042 0.000 0.431 71 L N 3.346 124.580 121.223 0.019 0.000 2.317 71 L HA 0.782 5.315 4.340 0.014 -0.184 0.281 71 L C -0.691 176.185 176.870 0.011 0.000 1.024 71 L CA -1.728 53.120 54.840 0.014 0.000 0.810 71 L CB 1.987 44.054 42.059 0.013 0.000 1.240 71 L HN 0.218 8.460 8.230 0.019 0.000 0.427 72 R N 3.995 124.501 120.500 0.009 0.000 2.494 72 R HA 0.303 4.647 4.340 0.007 0.000 0.305 72 R C -1.609 174.695 176.300 0.006 0.000 0.959 72 R CA -0.727 55.378 56.100 0.007 0.000 0.864 72 R CB 2.240 32.544 30.300 0.007 0.000 1.159 72 R HN -0.065 8.210 8.270 0.009 0.000 0.446 73 L N 4.755 125.981 121.223 0.005 0.000 2.356 73 L HA 0.187 4.530 4.340 0.005 0.000 0.277 73 L C 0.474 177.347 176.870 0.004 0.000 0.996 73 L CA -0.680 54.163 54.840 0.005 0.000 0.822 73 L CB 1.449 43.510 42.059 0.004 0.000 1.256 73 L HN 0.350 8.583 8.230 0.005 0.000 0.413 74 R N 2.369 122.871 120.500 0.004 0.000 2.092 74 R HA -0.068 4.274 4.340 0.004 0.000 0.231 74 R C 0.891 177.193 176.300 0.003 0.000 1.119 74 R CA 0.593 56.695 56.100 0.004 0.000 0.970 74 R CB -0.124 30.179 30.300 0.004 0.000 0.864 74 R HN 0.444 8.716 8.270 0.004 0.000 0.440 75 G N -1.771 107.030 108.800 0.003 0.000 2.543 75 G HA2 0.087 4.048 3.960 0.002 0.000 0.290 75 G HA3 0.087 4.048 3.960 0.003 0.000 0.290 75 G C -1.076 173.826 174.900 0.003 0.000 1.310 75 G CA -0.258 44.843 45.100 0.003 0.000 1.025 75 G HN -0.506 7.786 8.290 0.003 0.000 0.502 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 8.291 8.290 0.002 0.000 0.925