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 1vj6_1_A DATA FIRST_RESID 8 DATA SEQUENCE MKPGDTFEVE LAKTDGSLGI SVTGGVNTSV RHGGIYVKAI IPKGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQVP 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 M HA 0.000 4.465 4.480 -0.025 0.000 0.227 8 M C 0.000 176.294 176.300 -0.011 0.000 1.140 8 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 8 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 9 K N 0.783 121.183 120.400 0.000 0.000 2.469 9 K HA 0.547 4.872 4.320 0.008 0.000 0.254 9 K C -2.386 174.229 176.600 0.025 0.000 0.939 9 K CA -1.776 54.517 56.287 0.010 0.000 0.812 9 K CB 2.519 35.023 32.500 0.008 0.000 1.301 9 K HN -0.370 7.881 8.250 0.002 0.000 0.433 10 P HA 0.113 4.562 4.420 0.048 0.000 0.274 10 P C 0.490 177.813 177.300 0.038 0.000 1.246 10 P CA -0.287 62.835 63.100 0.038 0.000 0.795 10 P CB 0.563 32.282 31.700 0.032 0.000 1.006 11 G N 0.341 109.168 108.800 0.045 0.000 2.221 11 G HA2 -0.303 3.683 3.960 0.044 0.000 0.265 11 G HA3 -0.303 3.678 3.960 0.035 0.000 0.265 11 G C -0.817 174.114 174.900 0.052 0.000 1.041 11 G CA 0.236 45.362 45.100 0.043 0.000 0.807 11 G HN 0.352 8.671 8.290 0.049 0.000 0.502 12 D N 0.223 120.665 120.400 0.071 0.000 2.217 12 D HA 0.261 4.946 4.640 0.074 0.000 0.243 12 D C -1.496 174.892 176.300 0.146 0.000 1.054 12 D CA -0.733 53.322 54.000 0.091 0.000 0.838 12 D CB 1.763 42.606 40.800 0.073 0.000 1.162 12 D HN -0.211 8.205 8.370 0.077 0.000 0.472 13 T N 0.773 115.417 114.554 0.150 0.000 2.824 13 T HA 0.762 5.411 4.350 0.185 -0.188 0.282 13 T C -0.792 174.059 174.700 0.251 0.000 0.993 13 T CA -2.122 60.077 62.100 0.164 0.000 0.967 13 T CB 1.712 70.619 68.868 0.064 0.000 0.960 13 T HN 0.096 8.405 8.240 0.116 0.000 0.441 14 F N 1.806 121.744 119.950 -0.019 0.000 2.402 14 F HA 0.429 4.938 4.527 -0.030 0.000 0.355 14 F C -1.642 174.120 175.800 -0.062 0.000 1.123 14 F CA -3.000 54.980 58.000 -0.035 0.000 1.021 14 F CB 0.842 39.821 39.000 -0.034 0.000 1.160 14 F HN 0.699 9.088 8.300 0.149 0.000 0.451 15 E N 4.508 124.710 120.200 0.002 0.000 1.936 15 E HA 0.304 4.722 4.350 -0.217 -0.198 0.267 15 E C -0.470 175.938 176.600 -0.320 0.000 1.076 15 E CA -1.071 55.222 56.400 -0.178 0.000 0.870 15 E CB -1.073 28.592 29.700 -0.057 0.000 1.093 15 E HN 0.357 8.751 8.360 0.057 0.000 0.411 16 V N 4.563 124.307 119.914 -0.283 0.000 2.461 16 V HA -0.018 4.030 4.120 -0.120 0.000 0.275 16 V C -1.246 174.673 176.094 -0.292 0.000 1.047 16 V CA -0.226 61.957 62.300 -0.195 0.000 0.955 16 V CB 1.146 32.930 31.823 -0.065 0.000 0.988 16 V HN 0.242 8.271 8.190 -0.269 0.000 0.471 17 E N 8.892 128.965 120.200 -0.211 0.000 2.133 17 E HA 0.360 4.853 4.350 -0.078 -0.190 0.274 17 E C -1.830 174.756 176.600 -0.023 0.000 0.930 17 E CA -1.616 54.728 56.400 -0.093 0.000 0.770 17 E CB 1.180 30.902 29.700 0.037 0.000 1.104 17 E HN 0.170 8.446 8.360 -0.140 0.000 0.403 18 L N 3.975 125.195 121.223 -0.004 0.000 2.333 18 L HA 0.440 4.783 4.340 0.005 0.000 0.263 18 L C -2.145 174.733 176.870 0.013 0.000 1.014 18 L CA -1.562 53.280 54.840 0.004 0.000 0.820 18 L CB 4.189 46.247 42.059 -0.002 0.000 1.352 18 L HN 0.422 8.539 8.230 0.000 0.113 0.421 19 A N 0.170 122.997 122.820 0.012 0.000 2.285 19 A HA 0.548 5.040 4.320 0.013 -0.165 0.310 19 A C -0.111 177.478 177.584 0.009 0.000 1.266 19 A CA -1.657 50.387 52.037 0.012 0.000 0.832 19 A CB 0.929 19.936 19.000 0.012 0.000 1.163 19 A HN 0.290 8.447 8.150 0.011 0.000 0.499 20 K N 5.292 125.696 120.400 0.007 0.000 2.484 20 K HA -0.212 4.190 4.320 0.006 -0.078 0.280 20 K C -0.379 176.225 176.600 0.006 0.000 1.013 20 K CA 0.115 56.405 56.287 0.006 0.000 1.029 20 K CB -0.096 32.406 32.500 0.003 0.000 0.902 20 K HN 0.176 8.430 8.250 0.007 0.000 0.481 21 T N 4.439 118.996 114.554 0.006 0.000 2.738 21 T HA 0.030 4.383 4.350 0.006 0.000 0.298 21 T C -0.825 173.879 174.700 0.006 0.000 0.962 21 T CA 0.136 62.240 62.100 0.006 0.000 0.972 21 T CB 0.227 69.099 68.868 0.007 0.000 0.928 21 T HN 0.162 8.406 8.240 0.007 0.000 0.474 22 D N 8.781 129.184 120.400 0.005 0.000 2.735 22 D HA -0.310 4.333 4.640 0.004 0.000 0.235 22 D C -0.191 176.112 176.300 0.004 0.000 1.175 22 D CA 0.949 54.951 54.000 0.004 0.000 0.683 22 D CB -1.448 39.354 40.800 0.005 0.000 1.008 22 D HN 0.646 9.019 8.370 0.005 0.000 0.416 23 G N -2.369 106.433 108.800 0.003 0.000 2.326 23 G HA2 -0.335 3.625 3.960 0.001 0.000 0.286 23 G HA3 -0.335 3.626 3.960 0.002 0.000 0.286 23 G C -1.448 173.454 174.900 0.004 0.000 1.096 23 G CA 0.101 45.202 45.100 0.002 0.000 1.003 23 G HN 0.259 8.551 8.290 0.003 0.000 0.503 24 S N -3.996 111.707 115.700 0.004 0.000 2.482 24 S HA 0.114 4.588 4.470 0.006 0.000 0.295 24 S C -0.274 174.330 174.600 0.006 0.000 1.038 24 S CA -0.407 57.797 58.200 0.006 0.000 0.968 24 S CB 1.735 64.941 63.200 0.009 0.000 1.182 24 S HN -0.713 7.599 8.310 0.004 0.000 0.441 25 L N 3.637 124.863 121.223 0.005 0.000 2.005 25 L HA -0.122 4.221 4.340 0.005 0.000 0.207 25 L C 1.254 178.129 176.870 0.009 0.000 1.072 25 L CA 2.097 56.939 54.840 0.004 0.000 0.744 25 L CB 0.017 42.075 42.059 -0.001 0.000 0.895 25 L HN 0.697 8.929 8.230 0.003 0.000 0.433 26 G N -6.462 102.344 108.800 0.010 0.000 2.207 26 G HA2 -0.136 3.833 3.960 0.014 0.000 0.193 26 G HA3 -0.136 3.834 3.960 0.016 0.000 0.193 26 G C -1.905 173.005 174.900 0.016 0.000 1.050 26 G CA -0.365 44.744 45.100 0.014 0.000 0.780 26 G HN -0.158 8.137 8.290 0.008 0.000 0.504 27 I N -4.836 115.743 120.570 0.014 0.000 2.545 27 I HA 0.971 5.319 4.170 0.019 -0.166 0.292 27 I C -1.652 174.479 176.117 0.023 0.000 1.040 27 I CA -2.912 58.398 61.300 0.016 0.000 1.068 27 I CB 2.942 40.947 38.000 0.009 0.000 1.251 27 I HN -0.648 7.568 8.210 0.011 0.000 0.424 28 S N 7.028 122.744 115.700 0.027 0.000 2.439 28 S HA 0.277 4.773 4.470 0.044 0.000 0.282 28 S C -0.786 173.842 174.600 0.047 0.000 1.170 28 S CA -0.279 57.943 58.200 0.037 0.000 1.054 28 S CB 0.504 63.721 63.200 0.029 0.000 0.956 28 S HN 0.143 8.467 8.310 0.024 0.000 0.490 29 V N 3.491 123.448 119.914 0.072 0.000 2.649 29 V HA 0.772 5.104 4.120 0.078 -0.165 0.292 29 V C -0.064 176.091 176.094 0.101 0.000 1.055 29 V CA -1.367 60.990 62.300 0.095 0.000 1.023 29 V CB 1.085 32.976 31.823 0.114 0.000 0.992 29 V HN 0.377 8.616 8.190 0.081 0.000 0.480 30 T N 4.853 119.468 114.554 0.102 0.000 2.778 30 T HA 0.325 4.702 4.350 0.046 0.000 0.293 30 T C -0.455 174.318 174.700 0.121 0.000 1.144 30 T CA -1.994 60.149 62.100 0.071 0.000 1.010 30 T CB 2.210 71.089 68.868 0.019 0.000 1.325 30 T HN 0.637 8.952 8.240 0.125 0.000 0.515 31 G N 1.203 110.031 108.800 0.046 0.000 2.650 31 G HA2 -0.379 3.531 3.960 -0.083 0.000 0.264 31 G HA3 -0.379 3.650 3.960 0.115 0.000 0.264 31 G C -1.312 173.644 174.900 0.093 0.000 1.263 31 G CA -0.100 45.020 45.100 0.032 0.000 0.960 31 G HN 0.339 8.624 8.290 -0.008 0.000 0.548 32 G N -0.550 108.359 108.800 0.182 0.000 2.730 32 G HA2 -0.361 3.805 3.960 0.134 0.000 0.686 32 G HA3 -0.361 3.663 3.960 0.106 0.000 0.686 32 G C 0.504 175.452 174.900 0.080 0.000 1.343 32 G CA -0.533 44.642 45.100 0.126 0.000 0.826 32 G HN -0.647 7.844 8.290 0.335 0.000 0.582 33 V N 0.160 120.100 119.914 0.044 0.000 2.720 33 V HA -0.365 3.751 4.120 -0.008 0.000 0.256 33 V C 0.540 176.609 176.094 -0.042 0.000 1.082 33 V CA 2.153 64.447 62.300 -0.010 0.000 1.101 33 V CB 0.172 31.977 31.823 -0.029 0.000 0.693 33 V HN 0.434 8.541 8.190 0.045 0.109 0.479 34 N N -3.407 115.286 118.700 -0.011 0.000 2.396 34 N HA -0.119 4.602 4.740 -0.032 0.000 0.180 34 N C -0.082 175.415 175.510 -0.022 0.000 1.028 34 N CA 1.299 54.339 53.050 -0.016 0.000 0.893 34 N CB 0.408 38.901 38.487 0.010 0.000 0.967 34 N HN 0.140 8.476 8.380 0.015 0.054 0.440 35 T N 1.704 116.248 114.554 -0.017 0.000 2.943 35 T HA 0.204 4.537 4.350 -0.030 0.000 0.284 35 T C -0.587 174.095 174.700 -0.029 0.000 1.015 35 T CA -0.612 61.471 62.100 -0.028 0.000 1.042 35 T CB 1.412 70.257 68.868 -0.038 0.000 1.055 35 T HN -0.417 7.658 8.240 -0.002 0.163 0.500 36 S N 3.550 119.234 115.700 -0.027 0.000 4.175 36 S HA -0.074 4.397 4.470 0.001 0.000 0.193 36 S C 0.163 174.770 174.600 0.011 0.000 1.373 36 S CA -0.137 58.062 58.200 -0.002 0.000 0.908 36 S CB -1.376 61.829 63.200 0.008 0.000 1.547 36 S HN 0.195 8.486 8.310 -0.032 0.000 0.440 37 V N -0.809 119.126 119.914 0.034 0.000 3.743 37 V HA 0.159 4.292 4.120 0.022 0.000 0.274 37 V C 0.965 177.164 176.094 0.175 0.000 1.001 37 V CA -1.547 60.804 62.300 0.086 0.000 0.890 37 V CB 1.056 32.978 31.823 0.166 0.000 1.225 37 V HN -0.074 8.062 8.190 0.026 0.070 0.411 38 R N 0.277 120.908 120.500 0.219 0.000 3.907 38 R HA -0.027 4.417 4.340 0.174 0.000 0.241 38 R C -0.541 175.908 176.300 0.250 0.000 1.784 38 R CA -0.879 55.340 56.100 0.199 0.000 1.509 38 R CB -2.522 27.870 30.300 0.154 0.000 1.275 38 R HN 0.325 8.764 8.270 0.282 0.000 0.642 39 H N -1.363 117.741 119.070 0.056 0.000 2.776 39 H HA -0.403 4.177 4.556 0.040 0.000 0.300 39 H C -1.840 173.511 175.328 0.039 0.000 1.161 39 H CA 0.835 56.907 56.048 0.041 0.000 1.147 39 H CB -0.508 29.271 29.762 0.027 0.000 1.366 39 H HN -0.220 8.190 8.280 0.369 0.092 0.397 40 G N -4.939 103.935 108.800 0.123 0.000 2.404 40 G HA2 -0.102 3.890 3.960 0.053 0.000 0.230 40 G HA3 -0.102 3.916 3.960 0.059 -0.022 0.230 40 G C -2.674 172.259 174.900 0.054 0.000 1.516 40 G CA -0.219 44.923 45.100 0.071 0.000 1.026 40 G HN -0.386 7.964 8.290 0.148 0.029 0.660 41 G N 1.876 110.698 108.800 0.037 0.000 2.351 41 G HA2 0.082 4.076 3.960 -0.115 0.000 0.296 41 G HA3 0.082 3.955 3.960 -0.146 0.000 0.296 41 G C -3.057 171.836 174.900 -0.012 0.000 1.685 41 G CA 0.563 45.620 45.100 -0.072 0.000 0.936 41 G HN -0.254 8.070 8.290 0.055 0.000 0.714 42 I N 1.151 121.654 120.570 -0.111 0.000 2.707 42 I HA 0.542 4.843 4.170 0.217 0.000 0.309 42 I C -2.391 173.653 176.117 -0.121 0.000 1.001 42 I CA -2.665 58.648 61.300 0.022 0.000 1.129 42 I CB 4.286 42.301 38.000 0.025 0.000 1.308 42 I HN -0.119 7.970 8.210 -0.201 0.000 0.466 43 Y N 2.711 123.003 120.300 -0.014 0.000 2.581 43 Y HA 0.514 5.160 4.550 -0.042 -0.122 0.345 43 Y C -0.840 175.042 175.900 -0.030 0.000 1.036 43 Y CA -1.854 56.229 58.100 -0.029 0.000 1.042 43 Y CB 4.205 42.650 38.460 -0.025 0.000 1.289 43 Y HN 0.808 9.279 8.280 0.317 0.000 0.471 44 V N 0.705 120.682 119.914 0.105 0.000 2.498 44 V HA 0.060 4.334 4.120 0.045 -0.127 0.279 44 V C -0.961 175.158 176.094 0.042 0.000 1.048 44 V CA 0.779 63.106 62.300 0.046 0.000 0.967 44 V CB -0.095 31.728 31.823 -0.000 0.000 0.988 44 V HN 0.054 8.290 8.190 0.076 0.000 0.473 45 K N 5.756 126.176 120.400 0.033 0.000 2.214 45 K HA -0.064 4.264 4.320 0.014 0.000 0.201 45 K C -0.597 176.012 176.600 0.016 0.000 1.049 45 K CA -0.118 56.180 56.287 0.018 0.000 0.978 45 K CB 1.645 34.153 32.500 0.012 0.000 0.842 45 K HN 0.518 8.791 8.250 0.037 0.000 0.474 46 A N -1.040 121.792 122.820 0.019 0.000 2.455 46 A HA 0.279 4.614 4.320 0.024 0.000 0.300 46 A C -2.213 175.385 177.584 0.023 0.000 1.040 46 A CA -0.765 51.284 52.037 0.021 0.000 0.697 46 A CB 2.674 21.684 19.000 0.018 0.000 1.265 46 A HN -0.703 7.460 8.150 0.022 0.000 0.407 47 I N 3.221 123.808 120.570 0.028 0.000 2.385 47 I HA 0.379 4.701 4.170 0.029 -0.135 0.294 47 I C 0.251 176.385 176.117 0.028 0.000 0.988 47 I CA -1.961 59.358 61.300 0.031 0.000 1.265 47 I CB 0.670 38.696 38.000 0.043 0.000 1.388 47 I HN 0.255 8.484 8.210 0.032 0.000 0.480 48 I N 6.974 127.559 120.570 0.025 0.000 2.496 48 I HA 0.138 4.320 4.170 0.020 0.000 0.285 48 I C -1.247 174.883 176.117 0.022 0.000 1.080 48 I CA -2.318 58.995 61.300 0.021 0.000 1.404 48 I CB 0.469 38.480 38.000 0.019 0.000 1.403 48 I HN 0.189 8.414 8.210 0.024 0.000 0.539 49 P HA -0.048 4.385 4.420 0.022 0.000 0.266 49 P C -1.357 175.953 177.300 0.016 0.000 1.419 49 P CA -0.143 62.968 63.100 0.019 0.000 1.112 49 P CB -0.751 30.959 31.700 0.017 0.000 1.438 50 K N -1.952 118.459 120.400 0.018 0.000 3.241 50 K HA -0.249 4.081 4.320 0.017 0.000 0.268 50 K C -1.052 175.557 176.600 0.015 0.000 1.180 50 K CA 0.227 56.523 56.287 0.016 0.000 0.801 50 K CB -2.764 29.744 32.500 0.013 0.000 1.304 50 K HN 0.215 8.478 8.250 0.021 0.000 0.496 51 G N -2.676 106.134 108.800 0.016 0.000 2.557 51 G HA2 0.416 4.383 3.960 0.013 0.000 0.302 51 G HA3 0.416 4.385 3.960 0.015 0.000 0.302 51 G C -0.899 174.010 174.900 0.016 0.000 1.311 51 G CA -1.440 43.669 45.100 0.015 0.000 1.030 51 G HN -0.719 7.583 8.290 0.019 0.000 0.509 52 A N 0.184 123.013 122.820 0.014 0.000 1.948 52 A HA -0.317 4.011 4.320 0.014 0.000 0.220 52 A C 1.835 179.430 177.584 0.019 0.000 1.177 52 A CA 2.993 55.039 52.037 0.015 0.000 0.636 52 A CB -0.307 18.699 19.000 0.011 0.000 0.815 52 A HN 0.174 8.332 8.150 0.012 0.000 0.449 53 A N -2.053 120.779 122.820 0.020 0.000 1.858 53 A HA -0.456 3.881 4.320 0.028 0.000 0.216 53 A C 1.406 179.016 177.584 0.045 0.000 1.190 53 A CA 3.480 55.534 52.037 0.029 0.000 0.617 53 A CB -0.877 18.136 19.000 0.022 0.000 0.827 53 A HN 0.093 8.145 8.150 0.017 0.108 0.443 54 E N -1.644 118.579 120.200 0.039 0.000 2.204 54 E HA -0.328 4.054 4.350 0.054 0.000 0.195 54 E C 1.922 178.544 176.600 0.036 0.000 0.990 54 E CA 2.085 58.510 56.400 0.042 0.000 0.821 54 E CB -0.815 28.905 29.700 0.033 0.000 0.750 54 E HN 0.052 8.430 8.360 0.031 0.000 0.477 55 S N -3.508 112.210 115.700 0.029 0.000 2.481 55 S HA -0.209 4.273 4.470 0.020 0.000 0.231 55 S C 1.036 175.652 174.600 0.027 0.000 0.996 55 S CA 1.561 59.775 58.200 0.024 0.000 0.942 55 S CB -0.001 63.210 63.200 0.018 0.000 0.768 55 S HN -0.393 7.825 8.310 0.027 0.108 0.520 56 D N 0.769 121.193 120.400 0.041 0.000 2.092 56 D HA -0.087 4.577 4.640 0.040 0.000 0.203 56 D C 1.144 177.474 176.300 0.049 0.000 0.978 56 D CA 1.578 55.611 54.000 0.055 0.000 0.861 56 D CB 0.743 41.601 40.800 0.095 0.000 1.005 56 D HN -0.553 7.711 8.370 0.046 0.134 0.450 57 G N -0.916 107.928 108.800 0.072 0.000 2.157 57 G HA2 -0.276 3.853 3.960 0.068 0.000 0.239 57 G HA3 -0.276 3.724 3.960 0.029 -0.022 0.239 57 G C 0.144 175.062 174.900 0.029 0.000 0.982 57 G CA 0.295 45.426 45.100 0.052 0.000 0.650 57 G HN -0.249 8.102 8.290 0.102 0.000 0.527 58 R N -0.704 119.797 120.500 0.000 0.000 2.240 58 R HA -0.094 4.135 4.340 -0.186 0.000 0.203 58 R C 0.753 177.015 176.300 -0.064 0.000 1.011 58 R CA 0.638 56.608 56.100 -0.217 0.000 1.007 58 R CB 0.443 30.351 30.300 -0.654 0.000 0.911 58 R HN -0.535 7.981 8.270 0.071 -0.204 0.468 59 I N -2.982 117.752 120.570 0.274 0.000 2.813 59 I HA -0.259 4.350 4.170 0.426 -0.184 0.287 59 I C -0.261 176.000 176.117 0.240 0.000 1.196 59 I CA 0.543 62.029 61.300 0.311 0.000 1.421 59 I CB -0.081 38.052 38.000 0.222 0.000 1.365 59 I HN -0.694 7.684 8.210 0.318 0.022 0.591 60 H N 4.373 123.508 119.070 0.107 0.000 3.471 60 H HA 0.487 5.078 4.556 0.058 0.000 0.318 60 H C 0.520 175.895 175.328 0.077 0.000 1.676 60 H CA -1.910 54.180 56.048 0.070 0.000 1.293 60 H CB 1.563 31.355 29.762 0.049 0.000 1.738 60 H HN 0.836 9.592 8.280 0.012 -0.469 0.690 61 K N -0.892 119.477 120.400 -0.052 0.000 3.226 61 K HA 0.007 4.293 4.320 -0.057 0.000 0.268 61 K C -0.831 175.675 176.600 -0.156 0.000 1.217 61 K CA 0.243 56.491 56.287 -0.065 0.000 1.242 61 K CB -1.152 31.375 32.500 0.047 0.000 1.389 61 K HN 0.322 8.701 8.250 0.214 0.000 0.406 62 G N -2.442 106.081 108.800 -0.462 0.000 2.529 62 G HA2 0.169 4.087 3.960 -0.070 0.000 0.174 62 G HA3 0.169 3.910 3.960 -0.365 0.000 0.174 62 G C -1.210 173.615 174.900 -0.125 0.000 1.373 62 G CA -0.026 44.901 45.100 -0.288 0.000 0.820 62 G HN -0.460 7.303 8.290 -0.710 0.101 0.962 63 D N 1.133 121.416 120.400 -0.195 0.000 2.358 63 D HA -0.010 4.735 4.640 0.038 -0.082 0.244 63 D C -1.879 174.400 176.300 -0.033 0.000 1.163 63 D CA 1.233 55.213 54.000 -0.034 0.000 0.945 63 D CB 1.268 42.076 40.800 0.012 0.000 1.152 63 D HN -0.917 7.236 8.370 -0.362 0.000 0.451 64 R N 0.428 120.833 120.500 -0.158 0.000 2.255 64 R HA 0.275 4.020 4.340 -0.992 0.000 0.326 64 R C -1.022 175.028 176.300 -0.416 0.000 0.986 64 R CA -0.803 54.980 56.100 -0.527 0.000 0.847 64 R CB 1.831 31.858 30.300 -0.455 0.000 1.111 64 R HN 0.241 8.461 8.270 -0.083 0.000 0.452 65 V N 7.311 126.968 119.914 -0.429 0.000 2.408 65 V HA 0.039 4.105 4.120 -0.285 -0.117 0.267 65 V C -0.050 175.881 176.094 -0.272 0.000 1.047 65 V CA 0.321 62.444 62.300 -0.295 0.000 0.937 65 V CB -1.125 30.574 31.823 -0.208 0.000 0.999 65 V HN 1.033 8.796 8.190 -0.527 0.110 0.472 66 L N 2.675 123.775 121.223 -0.204 0.000 2.316 66 L HA 0.448 4.701 4.340 -0.145 0.000 0.207 66 L C -0.896 175.918 176.870 -0.093 0.000 1.070 66 L CA 0.512 55.267 54.840 -0.140 0.000 0.820 66 L CB 0.791 42.786 42.059 -0.107 0.000 0.992 66 L HN 0.694 8.802 8.230 -0.202 0.000 0.466 67 A N -4.136 118.633 122.820 -0.086 0.000 2.572 67 A HA 0.667 5.081 4.320 -0.048 -0.123 0.295 67 A C -2.633 174.927 177.584 -0.040 0.000 1.072 67 A CA -0.736 51.271 52.037 -0.051 0.000 0.691 67 A CB 3.509 22.491 19.000 -0.029 0.000 1.291 67 A HN -0.559 7.526 8.150 -0.108 0.000 0.404 68 V N 0.186 120.086 119.914 -0.023 0.000 2.569 68 V HA 0.618 4.945 4.120 0.007 -0.203 0.301 68 V C 0.176 176.273 176.094 0.005 0.000 1.044 68 V CA -1.453 60.843 62.300 -0.007 0.000 0.874 68 V CB 3.149 34.959 31.823 -0.022 0.000 1.002 68 V HN 0.726 8.779 8.190 -0.025 0.121 0.424 69 N N 8.112 126.833 118.700 0.034 0.000 2.741 69 N HA -0.352 4.389 4.740 0.002 0.000 0.251 69 N C 0.105 175.582 175.510 -0.055 0.000 1.112 69 N CA 1.174 54.220 53.050 -0.006 0.000 0.750 69 N CB -0.473 38.010 38.487 -0.008 0.000 1.119 69 N HN 1.206 9.521 8.380 0.091 0.120 0.561 70 G N -4.518 104.256 108.800 -0.043 0.000 2.137 70 G HA2 -0.464 3.475 3.960 -0.036 0.000 0.237 70 G HA3 -0.464 3.452 3.960 -0.074 0.000 0.237 70 G C -1.297 173.583 174.900 -0.033 0.000 1.002 70 G CA 0.107 45.177 45.100 -0.050 0.000 0.702 70 G HN 0.371 8.630 8.290 0.000 0.032 0.515 71 V N 1.384 121.283 119.914 -0.024 0.000 2.350 71 V HA 0.134 4.241 4.120 -0.022 0.000 0.285 71 V C -0.500 175.580 176.094 -0.023 0.000 1.014 71 V CA -2.170 60.116 62.300 -0.023 0.000 0.831 71 V CB 0.798 32.608 31.823 -0.022 0.000 1.000 71 V HN -0.359 7.707 8.190 -0.020 0.113 0.433 72 S N 7.893 123.581 115.700 -0.021 0.000 2.558 72 S HA -0.082 4.508 4.470 -0.027 -0.136 0.288 72 S C 1.056 175.642 174.600 -0.022 0.000 1.318 72 S CA 1.187 59.374 58.200 -0.021 0.000 1.056 72 S CB 0.484 63.676 63.200 -0.013 0.000 0.853 72 S HN 0.650 8.949 8.310 -0.019 0.000 0.505 73 L N 5.374 126.580 121.223 -0.029 0.000 2.919 73 L HA 0.044 4.370 4.340 -0.023 0.000 0.242 73 L C -1.075 175.790 176.870 -0.008 0.000 1.366 73 L CA -0.813 54.012 54.840 -0.025 0.000 1.212 73 L CB -1.507 40.527 42.059 -0.041 0.000 1.604 73 L HN 0.619 8.827 8.230 -0.038 0.000 0.433 74 E N 1.144 121.342 120.200 -0.004 0.000 2.180 74 E HA -0.047 4.314 4.350 0.018 0.000 0.283 74 E C 0.529 177.132 176.600 0.005 0.000 1.061 74 E CA 0.494 56.899 56.400 0.008 0.000 0.861 74 E CB 0.199 29.903 29.700 0.008 0.000 1.056 74 E HN -0.595 7.653 8.360 -0.008 0.107 0.407 75 G N 4.240 113.044 108.800 0.008 0.000 2.155 75 G HA2 -0.330 3.624 3.960 -0.011 0.000 0.257 75 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.257 75 G C -1.095 173.801 174.900 -0.006 0.000 0.983 75 G CA 0.242 45.340 45.100 -0.003 0.000 0.676 75 G HN 0.366 8.666 8.290 0.017 0.000 0.528 76 A N -0.016 122.803 122.820 -0.002 0.000 2.301 76 A HA 0.285 4.599 4.320 -0.009 0.000 0.298 76 A C -1.310 176.281 177.584 0.010 0.000 1.185 76 A CA -0.436 51.599 52.037 -0.003 0.000 0.830 76 A CB 1.421 20.415 19.000 -0.010 0.000 1.112 76 A HN -0.726 7.375 8.150 0.002 0.049 0.508 77 T N 4.811 119.371 114.554 0.010 0.000 2.797 77 T HA 0.115 4.570 4.350 0.050 -0.075 0.267 77 T C 0.482 175.213 174.700 0.053 0.000 0.986 77 T CA -1.875 60.247 62.100 0.037 0.000 0.999 77 T CB 1.728 70.614 68.868 0.029 0.000 1.508 77 T HN 0.020 8.257 8.240 -0.005 0.000 0.595 78 H N 2.722 121.796 119.070 0.007 0.000 2.290 78 H HA -0.256 4.309 4.556 0.015 0.000 0.298 78 H C 1.602 176.933 175.328 0.004 0.000 1.087 78 H CA 4.618 60.672 56.048 0.009 0.000 1.291 78 H CB 0.161 29.926 29.762 0.006 0.000 1.369 78 H HN 0.433 8.814 8.280 0.169 0.000 0.492 79 K N -0.703 119.488 120.400 -0.349 0.000 2.062 79 K HA -0.318 3.638 4.320 -0.606 0.000 0.205 79 K C 2.141 178.620 176.600 -0.200 0.000 1.051 79 K CA 3.118 59.187 56.287 -0.363 0.000 0.941 79 K CB -0.629 31.773 32.500 -0.163 0.000 0.719 79 K HN 0.154 8.341 8.250 -0.104 0.000 0.440 80 Q N -0.851 118.883 119.800 -0.110 0.000 2.124 80 Q HA -0.210 4.090 4.340 -0.067 0.000 0.202 80 Q C 2.341 178.301 176.000 -0.067 0.000 0.977 80 Q CA 2.681 58.442 55.803 -0.070 0.000 0.850 80 Q CB -0.756 27.959 28.738 -0.040 0.000 0.901 80 Q HN -0.138 8.082 8.270 -0.083 0.000 0.429 81 A N 0.008 122.790 122.820 -0.064 0.000 1.902 81 A HA -0.255 4.043 4.320 -0.036 0.000 0.217 81 A C 2.231 179.779 177.584 -0.059 0.000 1.181 81 A CA 3.233 55.242 52.037 -0.046 0.000 0.623 81 A CB -0.814 18.180 19.000 -0.011 0.000 0.818 81 A HN 0.357 8.362 8.150 -0.060 0.109 0.443 82 V N -0.904 118.948 119.914 -0.104 0.000 2.255 82 V HA -0.626 3.460 4.120 -0.057 0.000 0.247 82 V C 1.847 177.899 176.094 -0.069 0.000 1.051 82 V CA 4.842 67.086 62.300 -0.093 0.000 1.018 82 V CB -0.926 30.811 31.823 -0.145 0.000 0.641 82 V HN -0.383 7.706 8.190 -0.167 0.000 0.445 83 E N -0.503 119.651 120.200 -0.076 0.000 2.130 83 E HA -0.397 3.925 4.350 -0.048 0.000 0.196 83 E C 2.805 179.382 176.600 -0.040 0.000 0.998 83 E CA 3.465 59.833 56.400 -0.054 0.000 0.806 83 E CB -0.219 29.448 29.700 -0.055 0.000 0.738 83 E HN -0.242 8.057 8.360 -0.101 0.000 0.459 84 T N 0.204 114.734 114.554 -0.040 0.000 2.904 84 T HA -0.233 4.100 4.350 -0.028 0.000 0.267 84 T C 0.871 175.554 174.700 -0.028 0.000 1.059 84 T CA 3.816 65.897 62.100 -0.032 0.000 1.137 84 T CB 0.259 69.108 68.868 -0.032 0.000 0.879 84 T HN -0.194 7.920 8.240 -0.048 0.098 0.467 85 L N -1.687 119.518 121.223 -0.029 0.000 2.202 85 L HA 0.040 4.367 4.340 -0.021 0.000 0.205 85 L C 1.198 178.057 176.870 -0.018 0.000 1.083 85 L CA 2.173 56.999 54.840 -0.023 0.000 0.790 85 L CB 0.459 42.504 42.059 -0.024 0.000 0.942 85 L HN -0.585 7.533 8.230 -0.035 0.091 0.452 86 R N -0.436 120.051 120.500 -0.022 0.000 2.066 86 R HA -0.214 4.118 4.340 -0.013 0.000 0.224 86 R C 0.900 177.191 176.300 -0.015 0.000 1.122 86 R CA 2.754 58.843 56.100 -0.018 0.000 0.974 86 R CB 0.389 30.675 30.300 -0.023 0.000 0.871 86 R HN 0.665 8.807 8.270 -0.029 0.111 0.435 87 N N -0.157 118.532 118.700 -0.018 0.000 2.466 87 N HA 0.039 4.772 4.740 -0.013 0.000 0.251 87 N C -1.263 174.240 175.510 -0.013 0.000 1.164 87 N CA -0.455 52.586 53.050 -0.016 0.000 0.888 87 N CB -0.469 38.007 38.487 -0.019 0.000 1.177 87 N HN -0.578 7.788 8.380 -0.023 0.000 0.498 88 T N -2.533 112.015 114.554 -0.011 0.000 2.862 88 T HA 0.101 4.445 4.350 -0.010 0.000 0.276 88 T C 0.972 175.669 174.700 -0.006 0.000 0.974 88 T CA -1.403 60.692 62.100 -0.008 0.000 0.966 88 T CB 1.292 70.156 68.868 -0.005 0.000 1.072 88 T HN -0.832 7.295 8.240 -0.010 0.107 0.538 89 G N -0.302 108.496 108.800 -0.004 0.000 3.581 89 G HA2 -0.013 3.944 3.960 -0.004 0.000 0.255 89 G HA3 -0.013 3.944 3.960 -0.004 0.000 0.255 89 G C -0.263 174.638 174.900 0.001 0.000 1.121 89 G CA -0.287 44.812 45.100 -0.003 0.000 1.739 89 G HN 0.514 8.801 8.290 -0.005 0.000 0.646 90 Q N -0.860 118.942 119.800 0.002 0.000 2.306 90 Q HA -0.500 3.843 4.340 0.004 0.000 0.179 90 Q C -1.240 174.766 176.000 0.010 0.000 2.892 90 Q CA 2.408 58.214 55.803 0.005 0.000 0.250 90 Q CB -0.838 27.903 28.738 0.005 0.000 0.245 90 Q HN -0.132 8.050 8.270 0.000 0.088 0.415 91 V N 0.189 120.112 119.914 0.015 0.000 2.508 91 V HA 0.071 4.392 4.120 0.027 -0.184 0.281 91 V C 0.565 176.679 176.094 0.034 0.000 1.041 91 V CA 0.583 62.900 62.300 0.028 0.000 1.016 91 V CB 0.078 31.924 31.823 0.038 0.000 0.984 91 V HN -0.240 7.864 8.190 0.012 0.094 0.478 92 V N 8.302 128.238 119.914 0.038 0.000 2.325 92 V HA 0.185 4.330 4.120 0.041 0.000 0.280 92 V C -1.770 174.362 176.094 0.063 0.000 1.016 92 V CA -1.287 61.036 62.300 0.037 0.000 0.818 92 V CB 1.162 32.991 31.823 0.010 0.000 1.019 92 V HN 1.021 9.230 8.190 0.032 0.000 0.434 93 H N 9.750 128.803 119.070 -0.028 0.000 3.067 93 H HA 0.149 4.874 4.556 -0.025 -0.184 0.265 93 H C -0.811 174.484 175.328 -0.054 0.000 1.234 93 H CA -0.549 55.480 56.048 -0.032 0.000 1.452 93 H CB -0.495 29.252 29.762 -0.025 0.000 1.527 93 H HN 0.570 8.951 8.280 0.169 0.000 0.486 94 L N 7.945 129.118 121.223 -0.083 0.000 2.283 94 L HA 0.091 4.384 4.340 -0.078 0.000 0.287 94 L C -1.668 175.089 176.870 -0.188 0.000 1.073 94 L CA -0.609 54.156 54.840 -0.125 0.000 0.822 94 L CB 0.314 42.273 42.059 -0.167 0.000 1.186 94 L HN 1.207 9.242 8.230 -0.155 0.102 0.436 95 L N 6.035 127.184 121.223 -0.123 0.000 2.312 95 L HA 0.169 4.532 4.340 -0.160 -0.120 0.287 95 L C -2.022 174.695 176.870 -0.255 0.000 1.091 95 L CA -0.717 54.035 54.840 -0.147 0.000 0.846 95 L CB 0.239 42.269 42.059 -0.049 0.000 1.219 95 L HN 0.889 8.970 8.230 -0.073 0.106 0.439 96 L N 5.725 126.674 121.223 -0.456 0.000 2.317 96 L HA 0.710 4.973 4.340 -0.436 -0.185 0.281 96 L C -1.090 175.525 176.870 -0.424 0.000 1.024 96 L CA -1.164 53.299 54.840 -0.628 0.000 0.810 96 L CB 2.407 43.651 42.059 -1.358 0.000 1.240 96 L HN 0.717 8.628 8.230 -0.531 0.000 0.427 97 E N 2.574 122.647 120.200 -0.211 0.000 2.222 97 E HA 0.606 5.145 4.350 0.052 -0.158 0.267 97 E C -0.179 176.479 176.600 0.097 0.000 0.963 97 E CA -2.249 54.139 56.400 -0.019 0.000 0.837 97 E CB 4.400 34.083 29.700 -0.029 0.000 1.183 97 E HN 1.073 9.170 8.360 -0.244 0.117 0.403 98 K N 3.581 124.089 120.400 0.180 0.000 2.511 98 K HA -0.216 4.387 4.320 0.286 -0.111 0.280 98 K C 0.366 177.070 176.600 0.173 0.000 1.008 98 K CA 0.385 56.794 56.287 0.203 0.000 1.050 98 K CB -0.774 31.820 32.500 0.157 0.000 0.889 98 K HN -0.184 8.164 8.250 0.163 0.000 0.484 99 G N 1.301 110.231 108.800 0.217 0.000 3.233 99 G HA2 -0.006 4.063 3.960 0.182 0.000 0.227 99 G HA3 -0.006 4.048 3.960 0.161 0.002 0.227 99 G C -1.328 173.710 174.900 0.230 0.000 1.175 99 G CA -0.211 45.011 45.100 0.204 0.000 0.781 99 G HN 0.440 9.257 8.290 0.270 -0.365 0.542 100 Q N 0.187 120.104 119.800 0.195 0.000 2.333 100 Q HA 0.238 4.656 4.340 0.130 0.000 0.265 100 Q C -0.648 175.408 176.000 0.093 0.000 0.989 100 Q CA -1.471 54.411 55.803 0.132 0.000 0.842 100 Q CB 1.862 30.660 28.738 0.100 0.000 1.262 100 Q HN -0.514 7.770 8.270 0.187 0.098 0.451 101 V N 2.506 122.464 119.914 0.073 0.000 2.881 101 V HA 0.323 4.483 4.120 0.065 0.000 0.303 101 V C -1.108 175.012 176.094 0.044 0.000 1.070 101 V CA -2.627 59.707 62.300 0.058 0.000 1.074 101 V CB -1.478 30.374 31.823 0.048 0.000 1.012 101 V HN 0.313 8.546 8.190 0.071 0.000 0.482 102 P HA 0.000 4.436 4.420 0.027 0.000 0.216 102 P CA 0.000 63.117 63.100 0.028 0.000 0.800 102 P CB 0.000 31.716 31.700 0.027 0.000 0.726