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 2k14_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMLESSAE ESLAYREDDL RGRLGKVITA VPVDGFGEVV IEGIGGTISK DATA SEQUENCE SAVSFDNQQI SYGTTVLVVD INNGVLSVTP HEPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 1 G C 0.000 174.864 174.900 -0.060 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 S N 1.003 116.611 115.700 -0.153 0.000 2.383 2 S HA -0.318 4.090 4.470 -0.103 0.000 0.229 2 S C 0.906 175.412 174.600 -0.158 0.000 1.030 2 S CA 1.828 59.918 58.200 -0.184 0.000 1.002 2 S CB -0.035 63.010 63.200 -0.257 0.000 0.829 2 S HN 0.377 8.579 8.310 -0.180 0.000 0.467 3 H N 2.335 121.406 119.070 0.002 0.000 2.421 3 H HA -0.169 4.542 4.556 0.003 -0.153 0.298 3 H C 2.603 177.933 175.328 0.003 0.000 1.087 3 H CA 2.985 59.035 56.048 0.003 0.000 1.330 3 H CB -0.269 29.495 29.762 0.002 0.000 1.388 3 H HN 0.217 8.212 8.280 -0.475 0.000 0.526 4 M N 0.470 120.131 119.600 0.101 0.000 2.200 4 M HA -0.346 4.170 4.480 0.060 0.000 0.265 4 M C 1.148 177.466 176.300 0.031 0.000 1.066 4 M CA 3.911 59.245 55.300 0.056 0.000 1.127 4 M CB -0.170 32.453 32.600 0.039 0.000 1.379 4 M HN -0.429 7.786 8.290 0.079 0.123 0.420 5 L N -1.114 120.118 121.223 0.014 0.000 2.056 5 L HA -0.454 3.889 4.340 0.005 0.000 0.207 5 L C 2.110 178.988 176.870 0.013 0.000 1.078 5 L CA 3.057 57.899 54.840 0.005 0.000 0.749 5 L CB -0.741 41.311 42.059 -0.012 0.000 0.901 5 L HN -0.557 7.593 8.230 0.005 0.083 0.433 6 E N -0.222 119.992 120.200 0.023 0.000 2.077 6 E HA -0.407 3.958 4.350 0.025 0.000 0.193 6 E C 2.643 179.267 176.600 0.040 0.000 0.989 6 E CA 3.484 59.906 56.400 0.035 0.000 0.800 6 E CB -0.315 29.419 29.700 0.057 0.000 0.746 6 E HN 0.286 8.658 8.360 0.019 0.000 0.452 7 S N 0.537 116.265 115.700 0.047 0.000 2.368 7 S HA -0.270 4.222 4.470 0.038 0.000 0.225 7 S C 2.214 176.832 174.600 0.029 0.000 1.030 7 S CA 3.926 62.150 58.200 0.039 0.000 0.999 7 S CB -0.252 62.972 63.200 0.040 0.000 0.844 7 S HN -0.015 8.332 8.310 0.060 0.000 0.459 8 S N 2.940 118.653 115.700 0.023 0.000 2.382 8 S HA -0.296 4.180 4.470 0.011 0.000 0.228 8 S C 1.674 176.285 174.600 0.018 0.000 1.027 8 S CA 4.167 62.375 58.200 0.014 0.000 0.991 8 S CB -0.387 62.816 63.200 0.006 0.000 0.823 8 S HN -0.096 8.229 8.310 0.024 0.000 0.469 9 A N 1.537 124.370 122.820 0.021 0.000 1.898 9 A HA -0.229 4.105 4.320 0.024 0.000 0.216 9 A C 2.045 179.649 177.584 0.033 0.000 1.181 9 A CA 3.096 55.148 52.037 0.025 0.000 0.620 9 A CB -0.778 18.234 19.000 0.021 0.000 0.819 9 A HN 0.049 8.211 8.150 0.020 0.000 0.442 10 E N -1.526 118.694 120.200 0.033 0.000 2.072 10 E HA -0.451 3.921 4.350 0.036 0.000 0.191 10 E C 2.647 179.273 176.600 0.044 0.000 0.985 10 E CA 3.335 59.757 56.400 0.036 0.000 0.801 10 E CB -0.080 29.640 29.700 0.033 0.000 0.750 10 E HN 0.032 8.411 8.360 0.031 0.000 0.452 11 E N -0.201 120.025 120.200 0.043 0.000 2.106 11 E HA -0.294 4.091 4.350 0.059 0.000 0.192 11 E C 2.660 179.307 176.600 0.078 0.000 0.984 11 E CA 2.848 59.279 56.400 0.052 0.000 0.806 11 E CB -0.188 29.532 29.700 0.033 0.000 0.750 11 E HN 0.124 8.505 8.360 0.035 0.000 0.458 12 S N 0.879 116.619 115.700 0.066 0.000 2.383 12 S HA -0.251 4.291 4.470 0.120 0.000 0.227 12 S C 1.801 176.478 174.600 0.128 0.000 1.026 12 S CA 4.019 62.278 58.200 0.097 0.000 0.981 12 S CB -0.286 62.949 63.200 0.058 0.000 0.818 12 S HN -0.069 8.192 8.310 0.045 0.077 0.472 13 L N 1.336 122.608 121.223 0.082 0.000 2.093 13 L HA -0.187 4.189 4.340 0.061 0.000 0.208 13 L C 1.275 178.183 176.870 0.063 0.000 1.085 13 L CA 2.493 57.371 54.840 0.063 0.000 0.755 13 L CB -0.966 41.118 42.059 0.043 0.000 0.904 13 L HN -0.048 8.143 8.230 0.065 0.078 0.435 14 A N -0.889 121.975 122.820 0.074 0.000 1.933 14 A HA -0.325 4.022 4.320 0.044 0.000 0.218 14 A C 1.737 179.374 177.584 0.089 0.000 1.175 14 A CA 2.957 55.035 52.037 0.070 0.000 0.628 14 A CB -0.928 18.114 19.000 0.071 0.000 0.814 14 A HN 0.193 8.387 8.150 0.074 0.000 0.444 15 Y N -0.341 119.963 120.300 0.007 0.000 2.200 15 Y HA -0.416 4.136 4.550 0.004 0.000 0.290 15 Y C 1.938 177.840 175.900 0.003 0.000 1.137 15 Y CA 3.442 61.545 58.100 0.005 0.000 1.163 15 Y CB 0.107 38.569 38.460 0.004 0.000 0.988 15 Y HN -0.213 8.210 8.280 0.239 0.000 0.518 16 R N -2.083 118.411 120.500 -0.011 0.000 2.096 16 R HA -0.478 3.776 4.340 -0.144 0.000 0.235 16 R C 2.399 178.637 176.300 -0.104 0.000 1.127 16 R CA 3.530 59.585 56.100 -0.074 0.000 0.968 16 R CB -0.280 30.028 30.300 0.013 0.000 0.861 16 R HN 0.026 8.376 8.270 0.132 0.000 0.440 17 E N -0.906 119.257 120.200 -0.062 0.000 2.072 17 E HA -0.267 4.053 4.350 -0.051 0.000 0.191 17 E C 2.496 179.041 176.600 -0.091 0.000 0.985 17 E CA 2.634 59.001 56.400 -0.056 0.000 0.801 17 E CB -0.080 29.609 29.700 -0.018 0.000 0.750 17 E HN -0.075 8.271 8.360 -0.023 0.000 0.452 18 D N -0.743 119.584 120.400 -0.123 0.000 2.218 18 D HA -0.219 4.365 4.640 -0.094 0.000 0.204 18 D C 2.462 178.634 176.300 -0.213 0.000 0.976 18 D CA 2.803 56.716 54.000 -0.146 0.000 0.853 18 D CB 0.067 40.793 40.800 -0.123 0.000 0.939 18 D HN -0.157 8.150 8.370 -0.106 0.000 0.481 19 D N 0.410 120.627 120.400 -0.304 0.000 2.178 19 D HA -0.199 4.285 4.640 -0.260 0.000 0.201 19 D C 2.188 178.401 176.300 -0.144 0.000 0.980 19 D CA 2.783 56.629 54.000 -0.255 0.000 0.842 19 D CB 0.178 40.810 40.800 -0.281 0.000 0.948 19 D HN -0.309 7.827 8.370 -0.360 0.017 0.472 20 L N -2.021 119.134 121.223 -0.115 0.000 2.456 20 L HA -0.254 4.043 4.340 -0.070 0.000 0.224 20 L C 1.583 178.409 176.870 -0.074 0.000 1.148 20 L CA 1.466 56.259 54.840 -0.078 0.000 0.825 20 L CB -0.648 41.374 42.059 -0.060 0.000 0.937 20 L HN -0.439 7.572 8.230 -0.124 0.145 0.450 21 R N 0.005 120.453 120.500 -0.087 0.000 2.159 21 R HA -0.297 4.145 4.340 -0.086 -0.154 0.237 21 R C 1.414 177.668 176.300 -0.077 0.000 1.131 21 R CA 2.704 58.752 56.100 -0.086 0.000 0.982 21 R CB -0.144 30.100 30.300 -0.093 0.000 0.868 21 R HN -0.584 7.456 8.270 -0.102 0.168 0.453 22 G N -4.931 103.827 108.800 -0.070 0.000 3.124 22 G HA2 0.011 3.941 3.960 -0.049 0.000 0.212 22 G HA3 0.011 3.940 3.960 -0.051 0.000 0.212 22 G C -0.355 174.521 174.900 -0.041 0.000 1.181 22 G CA -0.328 44.740 45.100 -0.053 0.000 0.803 22 G HN -0.660 7.549 8.290 -0.079 0.034 0.529 23 R N -1.353 119.121 120.500 -0.043 0.000 2.837 23 R HA 0.327 4.648 4.340 -0.033 0.000 0.271 23 R C -1.330 174.951 176.300 -0.032 0.000 0.993 23 R CA -1.852 54.226 56.100 -0.037 0.000 0.931 23 R CB 3.309 33.585 30.300 -0.041 0.000 1.206 23 R HN -0.440 7.710 8.270 -0.051 0.089 0.474 24 L N -0.268 120.934 121.223 -0.035 0.000 2.439 24 L HA 0.658 5.129 4.340 -0.020 -0.144 0.261 24 L C 0.697 177.543 176.870 -0.039 0.000 1.153 24 L CA -0.489 54.328 54.840 -0.038 0.000 0.808 24 L CB 0.729 42.746 42.059 -0.070 0.000 1.126 24 L HN 0.323 8.528 8.230 -0.042 0.000 0.460 25 G N -0.452 108.326 108.800 -0.036 0.000 2.921 25 G HA2 0.642 4.729 3.960 -0.039 0.000 0.291 25 G HA3 0.642 4.584 3.960 -0.030 0.001 0.291 25 G C -3.002 171.871 174.900 -0.046 0.000 1.370 25 G CA -0.032 45.045 45.100 -0.037 0.000 0.847 25 G HN 0.886 9.050 8.290 -0.030 0.108 0.532 26 K N 0.264 120.633 120.400 -0.051 0.000 2.652 26 K HA 0.708 5.190 4.320 -0.085 -0.213 0.249 26 K C -0.942 175.610 176.600 -0.080 0.000 0.986 26 K CA -2.012 54.228 56.287 -0.079 0.000 0.867 26 K CB 3.006 35.451 32.500 -0.092 0.000 1.201 26 K HN 0.707 8.830 8.250 -0.042 0.102 0.450 27 V N 8.088 127.951 119.914 -0.086 0.000 2.572 27 V HA 0.106 4.378 4.120 -0.021 -0.165 0.291 27 V C -0.028 176.005 176.094 -0.101 0.000 1.039 27 V CA 1.008 63.274 62.300 -0.057 0.000 1.055 27 V CB 0.020 31.829 31.823 -0.024 0.000 0.969 27 V HN 0.250 8.386 8.190 -0.089 0.000 0.482 28 I N 1.177 121.749 120.570 0.003 0.000 4.403 28 I HA 0.463 4.695 4.170 0.103 0.000 0.331 28 I C -0.355 175.906 176.117 0.239 0.000 1.327 28 I CA -0.132 61.242 61.300 0.124 0.000 1.175 28 I CB 1.597 39.661 38.000 0.107 0.000 1.165 28 I HN 0.740 8.855 8.210 0.027 0.112 0.413 29 T N 3.574 118.216 114.554 0.147 0.000 2.928 29 T HA 0.134 4.572 4.350 0.147 0.000 0.296 29 T C -1.322 173.443 174.700 0.108 0.000 1.000 29 T CA -0.568 61.609 62.100 0.129 0.000 0.989 29 T CB 3.208 72.134 68.868 0.096 0.000 1.005 29 T HN -0.683 7.618 8.240 0.101 0.000 0.442 30 A N 7.050 129.933 122.820 0.106 0.000 2.531 30 A HA 0.121 4.673 4.320 0.086 -0.180 0.236 30 A C -0.149 177.478 177.584 0.071 0.000 1.062 30 A CA 0.455 52.543 52.037 0.085 0.000 0.760 30 A CB 0.520 19.566 19.000 0.076 0.000 0.995 30 A HN 0.566 8.782 8.150 0.109 0.000 0.501 31 V N 3.381 123.326 119.914 0.052 0.000 2.289 31 V HA 0.405 4.551 4.120 0.042 0.000 0.272 31 V C -1.969 174.131 176.094 0.010 0.000 1.026 31 V CA -2.839 59.480 62.300 0.031 0.000 0.807 31 V CB 1.244 33.079 31.823 0.021 0.000 1.044 31 V HN 0.569 8.675 8.190 0.049 0.113 0.443 32 P HA 0.188 4.610 4.420 0.004 0.000 0.275 32 P C 0.682 177.963 177.300 -0.032 0.000 1.266 32 P CA -0.767 62.331 63.100 -0.002 0.000 0.793 32 P CB 0.767 32.473 31.700 0.010 0.000 1.074 33 V N -5.707 114.190 119.914 -0.029 0.000 2.982 33 V HA -0.248 3.990 4.120 -0.042 -0.143 0.265 33 V C -0.534 175.517 176.094 -0.071 0.000 1.122 33 V CA 2.499 64.773 62.300 -0.043 0.000 1.143 33 V CB -0.782 31.023 31.823 -0.031 0.000 0.726 33 V HN 0.307 8.488 8.190 -0.015 0.000 0.507 34 D N -5.177 115.175 120.400 -0.079 0.000 2.672 34 D HA 0.061 4.618 4.640 -0.138 0.000 0.287 34 D C -0.874 175.336 176.300 -0.149 0.000 1.559 34 D CA -0.835 53.102 54.000 -0.106 0.000 0.796 34 D CB 0.075 40.840 40.800 -0.057 0.000 1.181 34 D HN -0.296 7.971 8.370 -0.058 0.068 0.458 35 G N -1.420 107.268 108.800 -0.186 0.000 3.176 35 G HA2 0.313 4.234 3.960 -0.066 0.000 0.272 35 G HA3 0.313 4.279 3.960 0.009 0.000 0.272 35 G C -3.003 171.695 174.900 -0.337 0.000 1.349 35 G CA -0.610 44.401 45.100 -0.149 0.000 0.953 35 G HN -0.544 7.562 8.290 -0.157 0.089 0.559 36 F N -2.482 117.481 119.950 0.021 0.000 2.563 36 F HA 0.944 5.681 4.527 0.027 -0.194 0.316 36 F C 0.123 175.939 175.800 0.026 0.000 1.076 36 F CA -1.710 56.304 58.000 0.024 0.000 0.921 36 F CB 3.619 42.632 39.000 0.021 0.000 1.209 36 F HN -0.054 8.464 8.300 0.362 0.000 0.462 37 G N 0.664 109.587 108.800 0.206 0.000 2.896 37 G HA2 0.467 4.506 3.960 0.132 0.000 0.247 37 G HA3 0.467 4.802 3.960 0.106 -0.311 0.247 37 G C -2.518 172.451 174.900 0.115 0.000 1.187 37 G CA 0.105 45.286 45.100 0.135 0.000 0.837 37 G HN 0.812 9.225 8.290 0.204 0.000 0.559 38 E N -1.537 118.714 120.200 0.086 0.000 2.356 38 E HA 0.942 5.506 4.350 0.070 -0.172 0.275 38 E C -1.972 174.656 176.600 0.047 0.000 0.904 38 E CA -1.318 55.122 56.400 0.068 0.000 0.757 38 E CB 5.208 34.947 29.700 0.065 0.000 1.232 38 E HN 0.043 8.349 8.360 0.083 0.104 0.442 39 V N 1.756 121.689 119.914 0.033 0.000 3.114 39 V HA 0.611 4.908 4.120 -0.001 -0.178 0.308 39 V C -2.572 173.525 176.094 0.005 0.000 1.168 39 V CA -2.530 59.776 62.300 0.011 0.000 1.015 39 V CB 4.617 36.446 31.823 0.009 0.000 1.050 39 V HN 0.854 9.066 8.190 0.038 0.000 0.433 40 V N 2.638 122.545 119.914 -0.011 0.000 2.823 40 V HA 0.357 4.473 4.120 -0.006 0.000 0.312 40 V C -1.160 174.920 176.094 -0.022 0.000 1.072 40 V CA -2.540 59.752 62.300 -0.013 0.000 0.937 40 V CB 3.239 35.053 31.823 -0.014 0.000 1.013 40 V HN 0.292 8.469 8.190 -0.022 0.000 0.430 41 I N 2.883 123.440 120.570 -0.022 0.000 2.836 41 I HA -0.233 4.042 4.170 -0.031 -0.124 0.285 41 I C 1.046 177.144 176.117 -0.032 0.000 1.174 41 I CA -0.731 60.553 61.300 -0.028 0.000 1.405 41 I CB -0.574 37.409 38.000 -0.028 0.000 1.385 41 I HN 0.712 8.912 8.210 -0.017 0.000 0.594 42 E N 3.356 123.533 120.200 -0.037 0.000 2.331 42 E HA -0.293 4.031 4.350 -0.044 0.000 0.199 42 E C 2.072 178.652 176.600 -0.034 0.000 1.008 42 E CA 2.128 58.503 56.400 -0.041 0.000 0.843 42 E CB -0.200 29.471 29.700 -0.049 0.000 0.761 42 E HN 0.101 8.344 8.360 -0.039 0.094 0.507 43 G N -0.399 108.383 108.800 -0.029 0.000 3.325 43 G HA2 -0.033 3.914 3.960 -0.023 0.000 0.242 43 G HA3 -0.033 3.914 3.960 -0.022 0.000 0.242 43 G C 0.603 175.492 174.900 -0.019 0.000 1.120 43 G CA -0.692 44.395 45.100 -0.023 0.000 1.778 43 G HN 0.400 8.614 8.290 -0.029 0.058 0.610 44 I N -1.918 118.640 120.570 -0.020 0.000 2.381 44 I HA -0.241 3.920 4.170 -0.015 0.000 0.255 44 I C 1.794 177.905 176.117 -0.009 0.000 1.140 44 I CA 0.574 61.864 61.300 -0.016 0.000 1.404 44 I CB -0.956 37.032 38.000 -0.019 0.000 1.075 44 I HN -0.469 7.623 8.210 -0.024 0.104 0.433 45 G N -0.759 108.035 108.800 -0.009 0.000 2.744 45 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.211 45 G HA3 -0.099 3.857 3.960 -0.006 0.000 0.211 45 G C 0.296 175.193 174.900 -0.005 0.000 1.143 45 G CA -0.013 45.084 45.100 -0.006 0.000 0.788 45 G HN 0.219 8.461 8.290 -0.012 0.041 0.534 46 G N 0.896 109.692 108.800 -0.007 0.000 5.129 46 G HA2 0.277 4.235 3.960 -0.003 0.000 0.253 46 G HA3 0.277 4.233 3.960 -0.006 0.000 0.253 46 G C -1.478 173.418 174.900 -0.007 0.000 0.912 46 G CA 0.612 45.709 45.100 -0.006 0.000 0.729 46 G HN 0.040 8.158 8.290 -0.009 0.166 0.373 47 T N -1.442 113.108 114.554 -0.007 0.000 2.838 47 T HA 0.179 4.525 4.350 -0.007 0.000 0.292 47 T C -0.968 173.730 174.700 -0.003 0.000 1.113 47 T CA -1.497 60.598 62.100 -0.007 0.000 1.008 47 T CB 2.731 71.592 68.868 -0.012 0.000 1.259 47 T HN -0.778 7.458 8.240 -0.006 0.000 0.520 48 I N 0.505 121.074 120.570 -0.002 0.000 2.582 48 I HA 0.295 4.468 4.170 0.005 0.000 0.292 48 I C -0.038 176.082 176.117 0.005 0.000 1.066 48 I CA -0.824 60.478 61.300 0.003 0.000 1.053 48 I CB 3.140 41.142 38.000 0.005 0.000 1.241 48 I HN -0.072 8.136 8.210 -0.004 0.000 0.421 49 S N 5.360 121.065 115.700 0.009 0.000 2.572 49 S HA 0.144 4.789 4.470 0.010 -0.168 0.279 49 S C -0.447 174.164 174.600 0.018 0.000 1.341 49 S CA -0.111 58.097 58.200 0.014 0.000 1.043 49 S CB 0.926 64.138 63.200 0.021 0.000 0.887 49 S HN 0.232 8.549 8.310 0.011 0.000 0.516 50 K N 0.720 121.134 120.400 0.023 0.000 2.512 50 K HA 0.383 4.720 4.320 0.029 0.000 0.263 50 K C -1.221 175.406 176.600 0.046 0.000 0.966 50 K CA -2.267 54.038 56.287 0.030 0.000 0.851 50 K CB 4.143 36.658 32.500 0.025 0.000 1.395 50 K HN 0.709 8.973 8.250 0.022 0.000 0.440 51 S N 0.165 115.901 115.700 0.059 0.000 2.579 51 S HA 0.185 5.017 4.470 0.094 -0.305 0.275 51 S C -0.674 173.990 174.600 0.107 0.000 1.345 51 S CA 0.948 59.205 58.200 0.094 0.000 1.031 51 S CB 0.419 63.685 63.200 0.111 0.000 0.892 51 S HN -0.057 8.285 8.310 0.052 0.000 0.529 52 A N 1.229 124.126 122.820 0.129 0.000 2.515 52 A HA 1.006 5.591 4.320 0.078 -0.218 0.298 52 A C -2.229 175.398 177.584 0.071 0.000 1.059 52 A CA -1.356 50.735 52.037 0.090 0.000 0.698 52 A CB 4.039 23.074 19.000 0.057 0.000 1.289 52 A HN 0.710 8.849 8.150 0.153 0.103 0.404 53 V N -3.199 116.719 119.914 0.007 0.000 2.914 53 V HA 0.873 5.033 4.120 -0.183 -0.149 0.314 53 V C -1.268 174.803 176.094 -0.039 0.000 1.084 53 V CA -3.600 58.633 62.300 -0.112 0.000 0.963 53 V CB 3.901 35.585 31.823 -0.232 0.000 1.025 53 V HN 0.746 8.956 8.190 0.034 0.000 0.432 54 S N 2.629 118.286 115.700 -0.071 0.000 2.701 54 S HA 0.241 4.879 4.470 0.031 -0.150 0.317 54 S C 1.335 175.948 174.600 0.023 0.000 1.149 54 S CA -0.627 57.566 58.200 -0.010 0.000 1.052 54 S CB -0.427 62.749 63.200 -0.040 0.000 1.257 54 S HN 0.257 8.477 8.310 -0.151 0.000 0.532 55 F N 7.906 127.819 119.950 -0.061 0.000 2.161 55 F HA -0.337 4.156 4.527 -0.057 0.000 0.300 55 F C 0.161 175.934 175.800 -0.045 0.000 1.089 55 F CA 3.034 61.004 58.000 -0.051 0.000 1.282 55 F CB 0.420 39.398 39.000 -0.038 0.000 1.010 55 F HN 0.436 8.874 8.300 0.230 0.000 0.485 56 D N -3.129 117.320 120.400 0.080 0.000 2.388 56 D HA -0.013 4.576 4.640 -0.086 0.000 0.221 56 D C -1.108 175.165 176.300 -0.044 0.000 1.133 56 D CA -0.745 53.258 54.000 0.005 0.000 0.831 56 D CB 0.134 40.994 40.800 0.100 0.000 0.962 56 D HN -0.291 8.162 8.370 0.169 0.018 0.502 57 N N -2.353 116.306 118.700 -0.070 0.000 2.714 57 N HA -0.441 4.410 4.740 -0.072 -0.154 0.252 57 N C -1.752 173.737 175.510 -0.034 0.000 1.014 57 N CA 1.432 54.443 53.050 -0.064 0.000 0.735 57 N CB -1.451 36.989 38.487 -0.079 0.000 0.924 57 N HN -0.408 7.836 8.380 -0.087 0.084 0.540 58 Q N -3.339 116.451 119.800 -0.016 0.000 2.257 58 Q HA 0.192 4.528 4.340 -0.006 0.000 0.262 58 Q C -0.394 175.604 176.000 -0.003 0.000 0.997 58 Q CA -1.272 54.528 55.803 -0.004 0.000 0.873 58 Q CB 1.960 30.705 28.738 0.010 0.000 1.312 58 Q HN -0.336 7.927 8.270 -0.011 0.000 0.450 59 Q N 2.415 122.216 119.800 0.002 0.000 2.294 59 Q HA 0.073 4.561 4.340 0.005 -0.145 0.257 59 Q C -0.441 175.569 176.000 0.016 0.000 0.955 59 Q CA -0.382 55.426 55.803 0.008 0.000 0.936 59 Q CB 0.222 28.966 28.738 0.010 0.000 1.188 59 Q HN 0.258 8.530 8.270 0.003 0.000 0.420 60 I N 8.028 128.611 120.570 0.021 0.000 2.537 60 I HA 0.243 4.427 4.170 0.023 0.000 0.276 60 I C -0.939 175.201 176.117 0.039 0.000 1.063 60 I CA -1.162 60.153 61.300 0.025 0.000 1.144 60 I CB 0.075 38.087 38.000 0.020 0.000 1.252 60 I HN 0.827 8.932 8.210 0.019 0.116 0.480 61 S N 7.225 122.953 115.700 0.048 0.000 2.596 61 S HA -0.093 4.431 4.470 0.089 0.000 0.260 61 S C -0.705 173.956 174.600 0.101 0.000 1.336 61 S CA 0.197 58.446 58.200 0.082 0.000 0.993 61 S CB 0.613 63.864 63.200 0.086 0.000 0.923 61 S HN 0.271 8.605 8.310 0.040 0.000 0.567 62 Y N 0.818 121.126 120.300 0.014 0.000 2.805 62 Y HA -0.585 4.110 4.550 0.014 -0.138 0.337 62 Y C 1.613 177.519 175.900 0.010 0.000 1.252 62 Y CA 1.751 59.858 58.100 0.012 0.000 1.515 62 Y CB 0.279 38.746 38.460 0.011 0.000 1.305 62 Y HN -0.176 8.260 8.280 0.260 0.000 0.600 63 G N 7.345 115.713 108.800 -0.720 0.000 2.212 63 G HA2 -0.516 3.041 3.960 -0.672 0.000 0.255 63 G HA3 -0.516 3.134 3.960 -0.516 0.000 0.255 63 G C -1.622 173.150 174.900 -0.213 0.000 1.062 63 G CA 0.176 44.932 45.100 -0.573 0.000 0.815 63 G HN 0.541 8.325 8.290 -0.844 0.000 0.497 64 T N -0.622 113.840 114.554 -0.152 0.000 2.907 64 T HA 0.170 4.478 4.350 -0.070 0.000 0.292 64 T C -1.340 173.317 174.700 -0.071 0.000 1.043 64 T CA -1.908 60.146 62.100 -0.078 0.000 1.003 64 T CB 1.687 70.535 68.868 -0.032 0.000 1.084 64 T HN -0.429 7.706 8.240 -0.175 0.000 0.483 65 T N 8.121 122.645 114.554 -0.051 0.000 2.771 65 T HA 0.603 5.106 4.350 -0.059 -0.189 0.291 65 T C -0.806 173.886 174.700 -0.013 0.000 0.954 65 T CA 0.369 62.439 62.100 -0.049 0.000 1.045 65 T CB 0.790 69.617 68.868 -0.068 0.000 0.917 65 T HN 0.144 8.672 8.240 -0.040 -0.312 0.484 66 V N 3.378 123.287 119.914 -0.008 0.000 2.823 66 V HA 0.767 5.131 4.120 0.053 -0.212 0.312 66 V C -2.548 173.564 176.094 0.030 0.000 1.072 66 V CA -2.697 59.617 62.300 0.023 0.000 0.937 66 V CB 3.233 35.061 31.823 0.007 0.000 1.013 66 V HN 0.930 8.989 8.190 -0.027 0.115 0.430 67 L N 4.218 125.478 121.223 0.062 0.000 2.276 67 L HA 0.357 4.718 4.340 0.034 0.000 0.286 67 L C -0.980 175.870 176.870 -0.033 0.000 1.061 67 L CA -1.364 53.499 54.840 0.039 0.000 0.807 67 L CB 2.089 44.202 42.059 0.090 0.000 1.177 67 L HN 0.671 8.944 8.230 0.070 0.000 0.429 68 V N 8.799 128.682 119.914 -0.051 0.000 2.157 68 V HA -0.052 4.141 4.120 -0.073 -0.116 0.241 68 V C 0.166 176.171 176.094 -0.149 0.000 1.349 68 V CA 0.018 62.270 62.300 -0.081 0.000 1.319 68 V CB -2.151 29.638 31.823 -0.058 0.000 1.421 68 V HN -0.057 8.111 8.190 -0.036 0.000 0.501 69 V N 0.805 120.568 119.914 -0.252 0.000 2.759 69 V HA -0.169 3.763 4.120 -0.312 0.000 0.256 69 V C -0.398 175.391 176.094 -0.507 0.000 1.080 69 V CA 1.374 63.409 62.300 -0.442 0.000 1.101 69 V CB 0.219 31.608 31.823 -0.723 0.000 0.698 69 V HN -0.395 7.634 8.190 -0.223 0.026 0.477 70 D N -3.010 117.164 120.400 -0.376 0.000 2.596 70 D HA 0.254 4.798 4.640 -0.160 0.000 0.262 70 D C -2.404 173.855 176.300 -0.069 0.000 1.210 70 D CA -0.753 53.135 54.000 -0.186 0.000 0.873 70 D CB 3.624 44.364 40.800 -0.099 0.000 1.408 70 D HN -0.446 7.716 8.370 -0.293 0.032 0.441 71 I N -1.047 119.510 120.570 -0.021 0.000 2.692 71 I HA 0.159 4.334 4.170 0.008 0.000 0.293 71 I C -2.554 173.578 176.117 0.026 0.000 1.200 71 I CA -1.092 60.208 61.300 -0.001 0.000 1.036 71 I CB 3.876 41.861 38.000 -0.024 0.000 1.258 71 I HN 0.242 8.445 8.210 -0.011 0.000 0.421 72 N N 3.810 122.534 118.700 0.040 0.000 2.405 72 N HA 0.129 4.896 4.740 0.044 0.000 0.285 72 N C -1.727 173.810 175.510 0.045 0.000 1.262 72 N CA -1.158 51.921 53.050 0.049 0.000 0.773 72 N CB 3.811 42.338 38.487 0.067 0.000 1.490 72 N HN -0.130 8.274 8.380 0.041 0.000 0.486 73 N N 1.823 120.549 118.700 0.044 0.000 2.381 73 N HA -0.367 4.535 4.740 0.034 -0.142 0.288 73 N C 0.984 176.517 175.510 0.039 0.000 1.346 73 N CA 1.677 54.749 53.050 0.038 0.000 0.970 73 N CB -1.534 36.974 38.487 0.036 0.000 1.351 73 N HN 0.266 8.673 8.380 0.045 0.000 0.488 74 G N 4.310 113.131 108.800 0.035 0.000 2.166 74 G HA2 -0.520 3.592 3.960 0.030 0.000 0.260 74 G HA3 -0.520 3.459 3.960 0.032 0.000 0.260 74 G C -1.465 173.466 174.900 0.053 0.000 0.986 74 G CA 1.019 46.140 45.100 0.036 0.000 0.683 74 G HN 0.415 9.209 8.290 0.029 -0.487 0.527 75 V N -0.609 119.344 119.914 0.066 0.000 2.380 75 V HA 0.246 4.603 4.120 0.114 -0.168 0.268 75 V C -1.153 174.990 176.094 0.080 0.000 1.008 75 V CA -0.626 61.734 62.300 0.100 0.000 0.823 75 V CB 0.131 32.039 31.823 0.142 0.000 1.053 75 V HN -0.169 7.876 8.190 0.056 0.179 0.446 76 L N 6.765 128.024 121.223 0.061 0.000 2.439 76 L HA 0.089 4.444 4.340 0.024 0.000 0.269 76 L C -0.820 176.077 176.870 0.045 0.000 1.179 76 L CA 0.329 55.191 54.840 0.036 0.000 0.828 76 L CB 0.738 42.808 42.059 0.018 0.000 1.106 76 L HN 0.737 9.005 8.230 0.065 0.000 0.467 77 S N 2.133 117.854 115.700 0.035 0.000 2.433 77 S HA 0.571 5.261 4.470 0.088 -0.167 0.310 77 S C -1.158 173.449 174.600 0.012 0.000 1.097 77 S CA -0.247 57.997 58.200 0.074 0.000 1.103 77 S CB 0.625 63.937 63.200 0.187 0.000 0.992 77 S HN 0.571 8.782 8.310 0.005 0.102 0.469 78 V N 0.557 120.501 119.914 0.049 0.000 3.102 78 V HA 1.097 5.381 4.120 -0.036 -0.186 0.312 78 V C -1.824 174.306 176.094 0.060 0.000 1.135 78 V CA -3.235 59.075 62.300 0.016 0.000 1.022 78 V CB 4.373 36.201 31.823 0.009 0.000 1.056 78 V HN 0.970 9.204 8.190 0.074 0.000 0.436 79 T N 0.786 115.363 114.554 0.038 0.000 2.982 79 T HA 0.535 4.922 4.350 0.061 0.000 0.321 79 T C -2.365 172.362 174.700 0.044 0.000 1.229 79 T CA -3.021 59.112 62.100 0.055 0.000 1.044 79 T CB 2.052 70.968 68.868 0.081 0.000 1.184 79 T HN 0.180 8.426 8.240 0.010 0.000 0.477 80 P HA 0.286 4.879 4.420 0.050 -0.143 0.268 80 P C -0.774 176.580 177.300 0.089 0.000 1.485 80 P CA 0.077 63.208 63.100 0.052 0.000 1.102 80 P CB -0.428 31.292 31.700 0.034 0.000 1.501 81 H N 6.746 125.807 119.070 -0.015 0.000 2.389 81 H HA -0.239 4.311 4.556 -0.011 0.000 0.299 81 H C 0.056 175.375 175.328 -0.015 0.000 1.081 81 H CA 0.948 56.986 56.048 -0.016 0.000 1.345 81 H CB 0.770 30.517 29.762 -0.025 0.000 1.393 81 H HN -0.046 8.334 8.280 0.168 0.000 0.520 82 E N -0.338 119.928 120.200 0.111 0.000 2.149 82 E HA -0.271 4.065 4.350 -0.023 0.000 0.191 82 E C -1.921 174.672 176.600 -0.013 0.000 1.384 82 E CA -0.076 56.337 56.400 0.022 0.000 0.698 82 E CB -1.152 28.565 29.700 0.030 0.000 1.086 82 E HN -0.319 8.094 8.360 0.089 0.000 0.338 83 P HA 0.047 4.418 4.420 -0.082 0.000 0.272 83 P C -0.023 177.217 177.300 -0.100 0.000 1.240 83 P CA -0.450 62.534 63.100 -0.194 0.000 0.791 83 P CB 0.611 32.032 31.700 -0.465 0.000 0.978 84 I N 0.000 120.532 120.570 -0.064 0.000 2.984 84 I HA 0.000 4.151 4.170 -0.032 0.000 0.288 84 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 84 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 84 I HN 0.000 8.178 8.210 -0.053 0.000 0.494