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 1sro_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIEVGRVYT GKVTRIVDFG AFVAIGGGKE GLVHISQIAD KRVEKVTDYL DATA SEQUENCE QMGQEVPVKV LEVDRQGRIR LSIKEA 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 A HA 0.000 4.329 4.320 0.014 0.000 0.000 1 A C 0.000 177.598 177.584 0.024 0.000 0.000 1 A CA 0.000 52.047 52.037 0.017 0.000 0.000 1 A CB 0.000 19.008 19.000 0.013 0.000 0.000 2 E N 0.630 120.845 120.200 0.025 0.000 5.391 2 E HA -0.330 4.039 4.350 0.031 0.000 0.186 2 E C -2.060 174.572 176.600 0.054 0.000 1.508 2 E CA 0.748 57.167 56.400 0.031 0.000 2.573 2 E CB 0.263 29.974 29.700 0.018 0.000 2.040 2 E HN -0.186 8.187 8.360 0.022 0.000 0.432 3 I N -2.894 117.716 120.570 0.066 0.000 3.550 3 I HA 0.232 4.460 4.170 0.096 0.000 0.307 3 I C -1.267 174.904 176.117 0.089 0.000 1.178 3 I CA -1.373 59.995 61.300 0.113 0.000 1.001 3 I CB 1.765 39.915 38.000 0.250 0.000 1.360 3 I HN -0.181 8.055 8.210 0.044 0.000 0.477 4 E N 1.278 121.553 120.200 0.125 0.000 2.238 4 E HA 0.310 4.690 4.350 0.050 0.000 0.267 4 E C -0.848 175.811 176.600 0.098 0.000 0.887 4 E CA -1.107 55.343 56.400 0.082 0.000 0.769 4 E CB 2.310 32.050 29.700 0.067 0.000 1.187 4 E HN 0.060 8.533 8.360 0.189 0.000 0.416 5 V N 3.767 123.707 119.914 0.043 0.000 3.083 5 V HA -0.153 3.972 4.120 0.008 0.000 0.306 5 V C 1.054 177.179 176.094 0.052 0.000 1.077 5 V CA 0.849 63.163 62.300 0.024 0.000 1.073 5 V CB 0.598 32.413 31.823 -0.014 0.000 1.081 5 V HN 0.342 8.548 8.190 0.026 0.000 0.474 6 G N 4.137 112.969 108.800 0.053 0.000 2.194 6 G HA2 -0.398 3.587 3.960 0.042 0.000 0.236 6 G HA3 -0.398 3.589 3.960 0.044 0.000 0.236 6 G C -1.468 173.485 174.900 0.089 0.000 0.987 6 G CA -0.091 45.042 45.100 0.056 0.000 0.635 6 G HN 0.544 8.856 8.290 0.035 0.000 0.520 7 R N -0.566 120.029 120.500 0.159 0.000 2.607 7 R HA 0.367 4.763 4.340 0.093 0.000 0.261 7 R C -1.124 175.326 176.300 0.249 0.000 1.051 7 R CA -1.292 54.911 56.100 0.171 0.000 1.110 7 R CB 2.167 32.571 30.300 0.173 0.000 1.158 7 R HN -0.587 7.720 8.270 0.192 0.078 0.543 8 V N 0.026 120.018 119.914 0.130 0.000 2.785 8 V HA 0.004 4.327 4.120 0.207 -0.079 0.300 8 V C -0.724 175.447 176.094 0.127 0.000 1.062 8 V CA -0.062 62.327 62.300 0.150 0.000 1.029 8 V CB 0.810 32.661 31.823 0.046 0.000 1.024 8 V HN 0.109 8.321 8.190 0.038 0.000 0.477 9 Y N 3.518 123.823 120.300 0.008 0.000 2.386 9 Y HA 0.110 4.664 4.550 0.007 0.000 0.334 9 Y C -0.924 174.982 175.900 0.011 0.000 1.002 9 Y CA -1.022 57.083 58.100 0.008 0.000 1.068 9 Y CB 4.028 42.492 38.460 0.006 0.000 1.203 9 Y HN 0.546 8.887 8.280 0.286 0.110 0.443 10 T N 6.550 121.152 114.554 0.080 0.000 2.775 10 T HA -0.049 4.339 4.350 0.063 0.000 0.287 10 T C -0.268 174.489 174.700 0.094 0.000 0.909 10 T CA 0.443 62.582 62.100 0.065 0.000 1.081 10 T CB -0.603 68.278 68.868 0.021 0.000 0.891 10 T HN 0.475 8.710 8.240 -0.008 0.000 0.544 11 G N 5.137 113.995 108.800 0.097 0.000 2.365 11 G HA2 0.145 4.165 3.960 0.099 0.000 0.293 11 G HA3 0.145 4.156 3.960 0.084 0.000 0.293 11 G C -1.772 173.170 174.900 0.069 0.000 1.128 11 G CA -0.701 44.452 45.100 0.088 0.000 0.971 11 G HN 0.257 8.603 8.290 0.093 0.000 0.422 12 K N 5.520 125.959 120.400 0.064 0.000 2.118 12 K HA 0.228 4.577 4.320 0.048 0.000 0.264 12 K C -0.831 175.804 176.600 0.058 0.000 1.000 12 K CA -1.132 55.187 56.287 0.053 0.000 0.929 12 K CB 2.160 34.687 32.500 0.045 0.000 1.021 12 K HN 0.308 8.600 8.250 0.069 0.000 0.463 13 V N 2.896 122.842 119.914 0.053 0.000 2.408 13 V HA -0.022 4.142 4.120 0.073 0.000 0.267 13 V C 0.257 176.385 176.094 0.055 0.000 1.047 13 V CA 0.376 62.711 62.300 0.059 0.000 0.937 13 V CB -0.074 31.778 31.823 0.048 0.000 0.999 13 V HN -0.135 8.082 8.190 0.045 0.000 0.472 14 T N 6.433 121.030 114.554 0.072 0.000 3.111 14 T HA 0.135 4.515 4.350 0.050 0.000 0.284 14 T C -0.457 174.292 174.700 0.083 0.000 0.983 14 T CA -1.393 60.748 62.100 0.067 0.000 0.900 14 T CB 0.492 69.401 68.868 0.068 0.000 1.132 14 T HN 0.283 8.578 8.240 0.092 0.000 0.531 15 R N -1.045 119.512 120.500 0.094 0.000 2.833 15 R HA 0.107 4.458 4.340 0.018 0.000 0.259 15 R C -2.372 173.936 176.300 0.014 0.000 1.047 15 R CA 0.368 56.512 56.100 0.074 0.000 0.916 15 R CB 3.853 34.274 30.300 0.202 0.000 1.259 15 R HN -0.666 7.660 8.270 0.094 0.000 0.482 16 I N -0.007 120.475 120.570 -0.148 0.000 2.994 16 I HA 0.188 4.337 4.170 -0.175 -0.084 0.306 16 I C -1.974 173.852 176.117 -0.485 0.000 1.195 16 I CA -1.358 59.801 61.300 -0.235 0.000 1.001 16 I CB 3.733 41.650 38.000 -0.139 0.000 1.244 16 I HN 0.029 8.139 8.210 -0.167 0.000 0.437 17 V N -0.176 119.375 119.914 -0.605 0.000 3.007 17 V HA 0.397 4.074 4.120 -0.739 0.000 0.311 17 V C -0.493 175.142 176.094 -0.765 0.000 1.120 17 V CA -3.260 58.494 62.300 -0.909 0.000 0.980 17 V CB 3.977 34.838 31.823 -1.604 0.000 1.033 17 V HN 0.337 8.157 8.190 -0.462 0.094 0.429 18 D N 4.906 124.894 120.400 -0.687 0.000 2.123 18 D HA -0.234 4.254 4.640 -0.253 0.000 0.196 18 D C -0.247 175.858 176.300 -0.325 0.000 0.992 18 D CA 3.160 56.946 54.000 -0.357 0.000 0.833 18 D CB 0.258 40.965 40.800 -0.154 0.000 0.954 18 D HN 0.462 8.421 8.370 -0.685 0.000 0.455 19 F N -6.425 113.471 119.950 -0.090 0.000 2.701 19 F HA 0.133 4.589 4.527 -0.119 0.000 0.295 19 F C -0.997 174.643 175.800 -0.266 0.000 1.165 19 F CA -1.795 56.135 58.000 -0.117 0.000 1.399 19 F CB -1.173 37.816 39.000 -0.018 0.000 0.996 19 F HN -0.536 6.861 8.300 -1.498 0.005 0.513 20 G N -1.080 107.483 108.800 -0.396 0.000 2.373 20 G HA2 -0.153 3.708 3.960 -0.268 0.000 0.250 20 G HA3 -0.153 3.672 3.960 -0.234 -0.006 0.250 20 G C -2.974 171.804 174.900 -0.203 0.000 1.304 20 G CA 0.317 45.249 45.100 -0.281 0.000 0.948 20 G HN -0.414 7.417 8.290 -0.461 0.182 0.474 21 A N -1.469 121.365 122.820 0.023 0.000 2.574 21 A HA 0.743 5.077 4.320 -0.131 -0.092 0.297 21 A C -2.118 175.717 177.584 0.418 0.000 1.062 21 A CA -0.614 51.454 52.037 0.052 0.000 0.686 21 A CB 2.984 22.013 19.000 0.049 0.000 1.285 21 A HN -0.543 7.717 8.150 0.192 0.006 0.403 22 F N -1.115 118.841 119.950 0.010 0.000 2.483 22 F HA 0.271 4.832 4.527 0.056 0.000 0.329 22 F C -1.320 174.496 175.800 0.028 0.000 1.064 22 F CA -2.633 55.388 58.000 0.034 0.000 0.986 22 F CB 3.403 42.421 39.000 0.029 0.000 1.218 22 F HN 0.016 8.311 8.300 0.165 0.103 0.484 23 V N -1.606 118.415 119.914 0.179 0.000 3.188 23 V HA 0.274 4.542 4.120 0.117 -0.077 0.305 23 V C -1.909 174.221 176.094 0.060 0.000 1.232 23 V CA -2.135 60.229 62.300 0.106 0.000 1.043 23 V CB 5.038 36.912 31.823 0.085 0.000 1.068 23 V HN 0.240 8.428 8.190 0.095 0.060 0.439 24 A N 0.901 123.757 122.820 0.060 0.000 2.498 24 A HA 0.522 4.926 4.320 0.026 -0.068 0.298 24 A C -1.927 175.693 177.584 0.061 0.000 1.075 24 A CA -0.938 51.126 52.037 0.046 0.000 0.714 24 A CB 3.257 22.286 19.000 0.048 0.000 1.299 24 A HN 0.513 8.703 8.150 0.067 0.000 0.407 25 I N -4.775 115.837 120.570 0.071 0.000 4.082 25 I HA 0.709 4.944 4.170 0.110 0.000 0.337 25 I C 0.526 176.699 176.117 0.094 0.000 1.352 25 I CA -1.446 59.923 61.300 0.116 0.000 1.097 25 I CB 1.335 39.467 38.000 0.221 0.000 1.048 25 I HN 0.047 8.289 8.210 0.054 0.000 0.393 26 G N 1.096 109.935 108.800 0.066 0.000 2.797 26 G HA2 -0.232 3.752 3.960 0.041 0.000 0.686 26 G HA3 -0.232 3.754 3.960 0.044 0.000 0.686 26 G C 0.196 175.130 174.900 0.057 0.000 1.452 26 G CA -0.455 44.675 45.100 0.050 0.000 0.986 26 G HN -0.633 7.641 8.290 0.057 0.050 0.595 27 G N 0.233 109.058 108.800 0.042 0.000 2.184 27 G HA2 -0.291 3.688 3.960 0.032 0.000 0.206 27 G HA3 -0.291 3.702 3.960 0.055 0.000 0.206 27 G C -0.031 174.891 174.900 0.037 0.000 0.995 27 G CA -0.594 44.531 45.100 0.042 0.000 0.651 27 G HN 0.367 8.678 8.290 0.034 0.000 0.511 28 G N -2.005 106.814 108.800 0.031 0.000 2.192 28 G HA2 -0.159 3.811 3.960 0.016 0.000 0.193 28 G HA3 -0.159 3.812 3.960 0.019 0.000 0.193 28 G C -1.505 173.402 174.900 0.013 0.000 0.999 28 G CA -0.430 44.682 45.100 0.020 0.000 0.659 28 G HN 0.049 8.298 8.290 0.033 0.061 0.503 29 K N 0.067 120.480 120.400 0.021 0.000 2.371 29 K HA 0.317 4.625 4.320 -0.020 0.000 0.251 29 K C -1.890 174.709 176.600 -0.002 0.000 0.934 29 K CA -1.366 54.920 56.287 -0.002 0.000 0.798 29 K CB 2.136 34.632 32.500 -0.005 0.000 1.204 29 K HN -0.250 7.972 8.250 0.039 0.051 0.427 30 E N 1.164 121.344 120.200 -0.033 0.000 2.369 30 E HA 0.216 4.674 4.350 0.003 -0.107 0.270 30 E C -1.568 174.995 176.600 -0.062 0.000 0.909 30 E CA -1.206 55.177 56.400 -0.028 0.000 0.775 30 E CB 3.698 33.379 29.700 -0.031 0.000 1.270 30 E HN 0.142 8.470 8.360 -0.053 0.000 0.445 31 G N -2.288 106.488 108.800 -0.039 0.000 2.753 31 G HA2 0.304 4.214 3.960 -0.085 0.000 0.285 31 G HA3 0.304 4.251 3.960 -0.022 0.000 0.285 31 G C -2.574 172.292 174.900 -0.056 0.000 1.344 31 G CA -1.661 43.408 45.100 -0.051 0.000 1.050 31 G HN 0.085 8.348 8.290 -0.005 0.024 0.532 32 L N -2.331 118.874 121.223 -0.030 0.000 2.562 32 L HA 0.255 4.708 4.340 0.042 -0.088 0.266 32 L C -1.246 175.687 176.870 0.107 0.000 0.949 32 L CA 0.029 54.874 54.840 0.007 0.000 0.879 32 L CB 4.227 46.218 42.059 -0.113 0.000 1.278 32 L HN 0.071 8.289 8.230 -0.020 0.000 0.404 33 V N 7.886 127.906 119.914 0.177 0.000 2.224 33 V HA 0.085 4.273 4.120 0.112 0.000 0.289 33 V C -0.936 175.279 176.094 0.202 0.000 1.518 33 V CA -1.160 61.229 62.300 0.148 0.000 1.533 33 V CB -2.179 29.711 31.823 0.112 0.000 1.460 33 V HN 0.232 8.478 8.190 0.228 0.080 0.515 34 H N 2.881 122.030 119.070 0.131 0.000 3.044 34 H HA -0.323 4.433 4.556 0.248 -0.051 0.356 34 H C 0.890 176.268 175.328 0.083 0.000 1.134 34 H CA 1.300 57.446 56.048 0.163 0.000 1.387 34 H CB 2.326 32.179 29.762 0.152 0.000 1.325 34 H HN -0.722 7.876 8.280 0.300 -0.138 0.609 35 I N 2.497 122.833 120.570 -0.391 0.000 2.113 35 I HA -0.305 3.754 4.170 -0.185 0.000 0.242 35 I C 0.963 176.994 176.117 -0.144 0.000 1.064 35 I CA 2.636 63.782 61.300 -0.256 0.000 1.320 35 I CB 0.448 38.270 38.000 -0.297 0.000 1.028 35 I HN -0.203 7.465 8.210 -0.904 0.000 0.406 36 S N 1.115 116.767 115.700 -0.080 0.000 2.930 36 S HA -0.005 4.437 4.470 -0.046 0.000 0.257 36 S C -1.230 173.386 174.600 0.026 0.000 1.208 36 S CA 1.100 59.297 58.200 -0.004 0.000 1.233 36 S CB -0.675 62.560 63.200 0.059 0.000 0.900 36 S HN 0.097 8.332 8.310 -0.126 0.000 0.472 37 Q N -1.714 118.089 119.800 0.005 0.000 2.781 37 Q HA 0.120 4.469 4.340 0.015 0.000 0.316 37 Q C -1.741 174.249 176.000 -0.016 0.000 0.768 37 Q CA -0.550 55.266 55.803 0.022 0.000 1.035 37 Q CB 0.542 29.330 28.738 0.084 0.000 1.466 37 Q HN -0.404 7.735 8.270 -0.035 0.109 0.379 38 I N 0.672 121.190 120.570 -0.086 0.000 5.171 38 I HA 0.278 4.422 4.170 -0.043 0.000 0.240 38 I C -0.947 175.121 176.117 -0.081 0.000 0.879 38 I CA -0.910 60.314 61.300 -0.125 0.000 2.192 38 I CB 1.845 39.613 38.000 -0.387 0.000 1.482 38 I HN -0.124 8.022 8.210 -0.107 0.000 0.484 39 A N -2.819 119.912 122.820 -0.148 0.000 2.430 39 A HA 0.280 4.608 4.320 0.013 0.000 0.300 39 A C -1.771 175.791 177.584 -0.036 0.000 1.124 39 A CA -1.846 50.179 52.037 -0.019 0.000 0.766 39 A CB 2.511 21.581 19.000 0.117 0.000 1.328 39 A HN -0.133 7.811 8.150 -0.343 0.000 0.424 40 D N -0.128 120.275 120.400 0.005 0.000 2.203 40 D HA -0.288 4.347 4.640 -0.008 0.000 0.199 40 D C 0.045 176.344 176.300 -0.001 0.000 0.997 40 D CA 2.768 56.770 54.000 0.002 0.000 0.863 40 D CB 0.107 40.917 40.800 0.017 0.000 0.928 40 D HN 0.500 8.885 8.370 0.025 0.000 0.458 41 K N -1.354 119.061 120.400 0.025 0.000 2.382 41 K HA -0.046 4.298 4.320 0.039 0.000 0.275 41 K C -1.104 175.482 176.600 -0.023 0.000 1.009 41 K CA 0.052 56.366 56.287 0.045 0.000 0.970 41 K CB 0.634 33.222 32.500 0.147 0.000 0.934 41 K HN -0.287 7.971 8.250 0.052 0.023 0.479 42 R N 1.790 122.285 120.500 -0.008 0.000 2.446 42 R HA -0.222 4.073 4.340 -0.075 0.000 0.325 42 R C 0.261 176.513 176.300 -0.081 0.000 0.997 42 R CA 0.458 56.531 56.100 -0.046 0.000 1.010 42 R CB -0.230 30.064 30.300 -0.010 0.000 0.946 42 R HN 0.285 8.566 8.270 0.019 0.000 0.422 43 V N 6.471 126.244 119.914 -0.235 0.000 2.838 43 V HA -0.017 4.007 4.120 -0.161 0.000 0.356 43 V C -0.358 175.653 176.094 -0.138 0.000 1.302 43 V CA -1.580 60.506 62.300 -0.357 0.000 1.495 43 V CB -1.510 29.749 31.823 -0.940 0.000 1.505 43 V HN 0.477 8.525 8.190 -0.236 0.000 0.574 44 E N 0.889 121.061 120.200 -0.048 0.000 2.253 44 E HA -0.319 4.003 4.350 -0.047 0.000 0.202 44 E C -0.488 176.099 176.600 -0.021 0.000 1.014 44 E CA 2.378 58.761 56.400 -0.030 0.000 0.823 44 E CB 0.245 29.944 29.700 -0.003 0.000 0.736 44 E HN -0.331 7.947 8.360 -0.023 0.068 0.478 45 K N -1.952 118.459 120.400 0.018 0.000 2.316 45 K HA 0.132 4.448 4.320 -0.007 0.000 0.267 45 K C 0.419 177.049 176.600 0.051 0.000 1.025 45 K CA -1.150 55.155 56.287 0.031 0.000 0.896 45 K CB 0.556 33.095 32.500 0.065 0.000 1.124 45 K HN -0.140 8.097 8.250 0.055 0.046 0.451 46 V N 2.650 122.553 119.914 -0.017 0.000 2.871 46 V HA -0.193 3.926 4.120 -0.002 0.000 0.256 46 V C 0.815 176.931 176.094 0.036 0.000 1.082 46 V CA 2.452 64.744 62.300 -0.014 0.000 1.105 46 V CB -0.443 31.325 31.823 -0.092 0.000 0.713 46 V HN 0.594 8.751 8.190 -0.054 0.000 0.473 47 T N -5.906 108.653 114.554 0.008 0.000 3.160 47 T HA -0.189 4.255 4.350 -0.006 -0.098 0.257 47 T C -0.084 174.639 174.700 0.038 0.000 1.147 47 T CA 0.735 62.837 62.100 0.004 0.000 1.064 47 T CB -1.103 67.748 68.868 -0.028 0.000 0.949 47 T HN -0.025 8.179 8.240 -0.014 0.029 0.526 48 D N 0.690 121.154 120.400 0.107 0.000 2.338 48 D HA 0.042 4.679 4.640 -0.005 0.000 0.224 48 D C 0.509 176.814 176.300 0.008 0.000 0.967 48 D CA 2.275 56.313 54.000 0.063 0.000 0.896 48 D CB 0.374 41.240 40.800 0.109 0.000 1.028 48 D HN -0.585 7.678 8.370 0.160 0.203 0.493 49 Y N -2.532 117.759 120.300 -0.015 0.000 2.448 49 Y HA 0.036 4.584 4.550 -0.003 0.000 0.289 49 Y C 0.213 176.111 175.900 -0.002 0.000 1.114 49 Y CA 1.292 59.389 58.100 -0.005 0.000 1.235 49 Y CB 1.339 39.798 38.460 -0.001 0.000 1.045 49 Y HN -0.749 7.867 8.280 0.560 0.000 0.554 50 L N -1.704 119.614 121.223 0.159 0.000 2.295 50 L HA 0.216 4.607 4.340 0.086 0.000 0.285 50 L C -1.765 175.129 176.870 0.040 0.000 1.035 50 L CA -0.718 54.173 54.840 0.085 0.000 0.806 50 L CB 1.374 43.474 42.059 0.068 0.000 1.214 50 L HN -0.333 8.003 8.230 0.177 0.000 0.426 51 Q N 0.398 120.216 119.800 0.029 0.000 2.345 51 Q HA 0.213 4.554 4.340 0.003 0.000 0.275 51 Q C -1.058 174.950 176.000 0.012 0.000 1.063 51 Q CA -1.300 54.509 55.803 0.010 0.000 0.819 51 Q CB 4.501 33.240 28.738 0.001 0.000 1.356 51 Q HN 0.269 8.562 8.270 0.038 0.000 0.418 52 M N 4.800 124.403 119.600 0.005 0.000 2.760 52 M HA -0.359 4.131 4.480 0.017 0.000 0.314 52 M C 0.636 176.942 176.300 0.010 0.000 1.582 52 M CA 1.916 57.222 55.300 0.009 0.000 1.484 52 M CB -1.216 31.385 32.600 0.002 0.000 1.621 52 M HN 0.605 8.893 8.290 -0.002 0.000 0.470 53 G N 2.607 111.416 108.800 0.016 0.000 2.551 53 G HA2 -0.207 3.762 3.960 0.015 0.000 0.186 53 G HA3 -0.207 3.758 3.960 0.008 0.000 0.186 53 G C -0.991 173.917 174.900 0.014 0.000 1.002 53 G CA -0.319 44.789 45.100 0.013 0.000 0.723 53 G HN 0.235 8.538 8.290 0.022 0.000 0.481 54 Q N 2.502 122.312 119.800 0.016 0.000 2.293 54 Q HA -0.040 4.307 4.340 0.012 0.000 0.263 54 Q C -0.806 175.211 176.000 0.027 0.000 1.002 54 Q CA -0.443 55.371 55.803 0.018 0.000 0.910 54 Q CB 0.476 29.224 28.738 0.017 0.000 1.185 54 Q HN -0.277 7.890 8.270 0.017 0.113 0.401 55 E N 4.952 125.167 120.200 0.025 0.000 2.113 55 E HA 0.223 4.706 4.350 0.038 -0.110 0.273 55 E C -1.104 175.516 176.600 0.034 0.000 0.924 55 E CA -0.931 55.488 56.400 0.031 0.000 0.764 55 E CB 0.953 30.668 29.700 0.025 0.000 1.104 55 E HN 0.273 8.645 8.360 0.019 0.000 0.406 56 V N 0.197 120.138 119.914 0.045 0.000 2.815 56 V HA 0.586 4.729 4.120 0.039 0.000 0.314 56 V C -2.678 173.448 176.094 0.053 0.000 1.064 56 V CA -4.248 58.081 62.300 0.048 0.000 0.952 56 V CB 2.138 33.996 31.823 0.059 0.000 1.020 56 V HN 0.280 8.501 8.190 0.051 0.000 0.439 57 P HA 0.176 4.629 4.420 0.055 0.000 0.279 57 P C -1.701 175.638 177.300 0.065 0.000 1.239 57 P CA -0.487 62.645 63.100 0.053 0.000 0.789 57 P CB 0.454 32.178 31.700 0.039 0.000 0.933 58 V N -4.021 115.943 119.914 0.084 0.000 3.103 58 V HA 0.823 5.096 4.120 0.066 -0.114 0.311 58 V C -1.987 174.168 176.094 0.102 0.000 1.322 58 V CA -3.295 59.054 62.300 0.083 0.000 1.063 58 V CB 4.284 36.155 31.823 0.080 0.000 1.090 58 V HN 0.438 8.687 8.190 0.098 0.000 0.462 59 K N -0.158 120.289 120.400 0.080 0.000 2.471 59 K HA 0.273 4.675 4.320 0.137 0.000 0.252 59 K C -0.558 176.067 176.600 0.041 0.000 0.938 59 K CA -1.936 54.402 56.287 0.086 0.000 0.796 59 K CB 3.637 36.172 32.500 0.058 0.000 1.161 59 K HN 0.079 8.326 8.250 0.057 0.037 0.425 60 V N 6.579 126.513 119.914 0.033 0.000 2.456 60 V HA -0.281 3.738 4.120 -0.167 0.000 0.247 60 V C 0.621 176.686 176.094 -0.047 0.000 1.056 60 V CA 1.100 63.343 62.300 -0.094 0.000 1.203 60 V CB -2.478 29.253 31.823 -0.153 0.000 1.185 60 V HN 0.169 8.441 8.190 0.136 0.000 0.477 61 L N 8.713 129.910 121.223 -0.043 0.000 2.127 61 L HA -0.274 4.059 4.340 -0.012 0.000 0.211 61 L C -0.216 176.632 176.870 -0.035 0.000 1.089 61 L CA 2.225 57.049 54.840 -0.027 0.000 0.757 61 L CB 0.644 42.689 42.059 -0.023 0.000 0.899 61 L HN 0.254 8.453 8.230 -0.050 0.001 0.434 62 E N -7.280 112.885 120.200 -0.058 0.000 3.011 62 E HA -0.058 4.260 4.350 -0.054 0.000 0.331 62 E C -2.778 173.780 176.600 -0.071 0.000 1.308 62 E CA -0.491 55.876 56.400 -0.055 0.000 1.400 62 E CB 1.690 31.368 29.700 -0.037 0.000 1.354 62 E HN -0.677 7.620 8.360 -0.078 0.016 0.366 63 V N 0.433 120.310 119.914 -0.062 0.000 2.509 63 V HA 0.243 4.319 4.120 -0.074 0.000 0.289 63 V C -0.539 175.525 176.094 -0.051 0.000 1.026 63 V CA -1.627 60.633 62.300 -0.066 0.000 0.872 63 V CB 1.102 32.880 31.823 -0.075 0.000 1.017 63 V HN 0.327 8.487 8.190 -0.051 0.000 0.436 64 D N 7.656 128.027 120.400 -0.050 0.000 2.273 64 D HA -0.107 4.512 4.640 -0.035 0.000 0.247 64 D C 1.014 177.291 176.300 -0.039 0.000 1.313 64 D CA -0.517 53.459 54.000 -0.041 0.000 0.974 64 D CB 0.592 41.367 40.800 -0.042 0.000 1.157 64 D HN 0.188 8.525 8.370 -0.055 0.000 0.533 65 R N -2.815 117.665 120.500 -0.033 0.000 2.323 65 R HA -0.153 4.170 4.340 -0.029 0.000 0.198 65 R C 0.528 176.808 176.300 -0.033 0.000 0.988 65 R CA 1.547 57.630 56.100 -0.030 0.000 1.041 65 R CB -0.414 29.871 30.300 -0.025 0.000 0.926 65 R HN 0.235 8.486 8.270 -0.031 0.000 0.476 66 Q N -2.032 117.744 119.800 -0.040 0.000 2.320 66 Q HA 0.018 4.335 4.340 -0.038 0.000 0.201 66 Q C 0.212 176.182 176.000 -0.050 0.000 0.910 66 Q CA -0.313 55.463 55.803 -0.044 0.000 0.946 66 Q CB 0.171 28.879 28.738 -0.050 0.000 1.062 66 Q HN -0.708 7.659 8.270 -0.042 -0.122 0.503 67 G N -0.337 108.433 108.800 -0.050 0.000 2.258 67 G HA2 -0.412 3.516 3.960 -0.054 0.000 0.274 67 G HA3 -0.412 3.519 3.960 -0.049 0.000 0.274 67 G C -0.046 174.811 174.900 -0.071 0.000 1.021 67 G CA 0.823 45.890 45.100 -0.055 0.000 0.798 67 G HN -0.549 7.626 8.290 -0.045 0.088 0.507 68 R N -0.444 120.010 120.500 -0.078 0.000 2.870 68 R HA 0.038 4.312 4.340 -0.109 0.000 0.254 68 R C -0.363 175.875 176.300 -0.104 0.000 1.392 68 R CA -1.709 54.332 56.100 -0.098 0.000 1.322 68 R CB -1.672 28.569 30.300 -0.099 0.000 1.205 68 R HN -0.600 7.844 8.270 -0.070 -0.216 0.597 69 I N 4.545 125.048 120.570 -0.112 0.000 3.136 69 I HA -0.444 3.647 4.170 -0.133 0.000 0.298 69 I C -0.205 175.839 176.117 -0.120 0.000 1.232 69 I CA 1.780 63.003 61.300 -0.129 0.000 1.379 69 I CB -1.026 36.887 38.000 -0.145 0.000 1.411 69 I HN -0.255 7.889 8.210 -0.109 0.000 0.532 70 R N 8.381 128.817 120.500 -0.107 0.000 2.408 70 R HA 0.078 4.373 4.340 -0.075 0.000 0.308 70 R C -1.651 174.603 176.300 -0.077 0.000 1.210 70 R CA -1.351 54.701 56.100 -0.080 0.000 1.115 70 R CB -0.684 29.578 30.300 -0.063 0.000 1.127 70 R HN 0.139 8.345 8.270 -0.107 0.000 0.523 71 L N 3.608 124.792 121.223 -0.066 0.000 2.399 71 L HA 0.139 4.556 4.340 -0.068 -0.117 0.266 71 L C 0.064 176.930 176.870 -0.007 0.000 1.114 71 L CA -0.543 54.269 54.840 -0.046 0.000 0.804 71 L CB 1.373 43.413 42.059 -0.032 0.000 1.146 71 L HN -0.304 7.889 8.230 -0.063 0.000 0.451 72 S N 1.038 116.744 115.700 0.010 0.000 2.594 72 S HA 0.198 4.680 4.470 0.020 0.000 0.322 72 S C -0.777 173.845 174.600 0.037 0.000 1.085 72 S CA -1.537 56.676 58.200 0.022 0.000 1.116 72 S CB 0.705 63.916 63.200 0.018 0.000 0.979 72 S HN 0.059 8.341 8.310 0.012 0.036 0.465 73 I N 7.769 128.363 120.570 0.041 0.000 2.775 73 I HA -0.366 3.954 4.170 0.058 -0.115 0.290 73 I C 0.138 176.284 176.117 0.049 0.000 1.203 73 I CA 1.885 63.216 61.300 0.052 0.000 1.433 73 I CB 0.505 38.540 38.000 0.058 0.000 1.354 73 I HN 0.734 8.966 8.210 0.038 0.000 0.579 74 K N 5.827 126.258 120.400 0.053 0.000 2.004 74 K HA -0.107 4.238 4.320 0.041 0.000 0.217 74 K C 0.245 176.876 176.600 0.052 0.000 1.026 74 K CA 1.588 57.903 56.287 0.047 0.000 0.979 74 K CB 0.953 33.480 32.500 0.044 0.000 0.818 74 K HN 0.257 8.541 8.250 0.057 0.000 0.447 75 E N -4.319 115.916 120.200 0.057 0.000 4.126 75 E HA 0.140 4.542 4.350 0.087 0.000 0.198 75 E C -1.106 175.537 176.600 0.071 0.000 1.093 75 E CA -0.505 55.936 56.400 0.070 0.000 1.471 75 E CB -0.027 29.705 29.700 0.054 0.000 1.190 75 E HN 0.145 8.537 8.360 0.053 0.000 0.407 76 A N 0.000 122.866 122.820 0.076 0.000 2.254 76 A HA 0.000 4.343 4.320 0.038 0.000 0.244 76 A CA 0.000 52.071 52.037 0.056 0.000 0.836 76 A CB 0.000 19.033 19.000 0.055 0.000 0.831 76 A HN 0.000 8.200 8.150 0.083 0.000 0.486