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 1nmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEGKVKWFN SEKGFGFIEV EGQDDVFVHF SAIQGEGFKT LEEGQAVSFE DATA SEQUENCE IVEGNRGPQA ANVTKEA 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 4.436 4.480 -0.073 0.000 0.227 1 M C 0.000 176.222 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 L N 1.271 122.347 121.223 -0.244 0.000 2.389 2 L HA 0.757 4.975 4.340 -0.204 0.000 0.249 2 L C -2.511 174.047 176.870 -0.520 0.000 1.083 2 L CA -1.843 52.813 54.840 -0.306 0.000 0.876 2 L CB 2.963 44.879 42.059 -0.237 0.000 1.489 2 L HN 0.731 8.780 8.230 -0.302 0.000 0.412 3 E N -0.839 119.112 120.200 -0.415 0.000 2.207 3 E HA 0.734 4.959 4.350 -0.475 -0.160 0.270 3 E C -0.686 175.711 176.600 -0.338 0.000 0.927 3 E CA -1.557 54.610 56.400 -0.389 0.000 0.799 3 E CB 3.449 33.042 29.700 -0.178 0.000 1.172 3 E HN 0.057 8.249 8.360 -0.280 0.000 0.404 4 G N 0.863 109.556 108.800 -0.179 0.000 2.537 4 G HA2 0.577 4.628 3.960 0.152 0.000 0.308 4 G HA3 0.577 4.932 3.960 0.659 0.000 0.308 4 G C -2.246 172.739 174.900 0.143 0.000 1.237 4 G CA -0.726 44.493 45.100 0.198 0.000 0.968 4 G HN 0.940 9.004 8.290 -0.173 0.122 0.481 5 K N -0.297 120.177 120.400 0.124 0.000 2.541 5 K HA 0.418 4.939 4.320 0.084 -0.150 0.250 5 K C -0.412 176.225 176.600 0.062 0.000 0.950 5 K CA -1.274 55.062 56.287 0.081 0.000 0.805 5 K CB 3.953 36.486 32.500 0.054 0.000 1.166 5 K HN -0.087 8.244 8.250 0.135 0.000 0.430 6 V N 6.683 126.638 119.914 0.068 0.000 2.752 6 V HA -0.394 3.834 4.120 -0.040 -0.131 0.306 6 V C 0.459 176.552 176.094 -0.002 0.000 1.099 6 V CA 2.184 64.501 62.300 0.029 0.000 1.240 6 V CB -0.343 31.556 31.823 0.125 0.000 0.887 6 V HN 0.258 8.504 8.190 0.092 0.000 0.499 7 K N 8.054 128.384 120.400 -0.118 0.000 2.242 7 K HA 0.044 4.391 4.320 0.045 0.000 0.200 7 K C -0.801 175.843 176.600 0.072 0.000 1.050 7 K CA 0.650 56.909 56.287 -0.047 0.000 0.981 7 K CB 2.962 35.402 32.500 -0.101 0.000 0.795 7 K HN 0.386 8.474 8.250 -0.269 0.000 0.477 8 W N -5.602 115.746 121.300 0.079 0.000 3.546 8 W HA 0.078 4.795 4.660 0.095 0.000 0.291 8 W C -3.369 173.191 176.519 0.070 0.000 1.199 8 W CA -0.786 56.598 57.345 0.064 0.000 1.159 8 W CB 0.013 29.469 29.460 -0.008 0.000 1.333 8 W HN -0.536 7.346 8.180 -0.497 0.000 0.570 9 F N 0.643 120.845 119.950 0.421 0.000 2.532 9 F HA 0.075 4.665 4.527 0.105 0.000 0.321 9 F C -1.805 174.248 175.800 0.420 0.000 1.089 9 F CA -0.788 57.391 58.000 0.299 0.000 0.926 9 F CB 3.141 42.224 39.000 0.138 0.000 1.168 9 F HN -0.104 8.552 8.300 0.593 0.000 0.459 10 N N 4.990 124.024 118.700 0.557 0.000 2.599 10 N HA 0.321 5.213 4.740 0.254 0.000 0.309 10 N C 0.759 176.531 175.510 0.435 0.000 1.743 10 N CA -0.529 52.688 53.050 0.279 0.000 0.918 10 N CB 0.375 38.720 38.487 -0.237 0.000 1.339 10 N HN 0.274 8.738 8.380 0.285 0.088 0.493 11 S N 1.447 117.569 115.700 0.702 0.000 2.372 11 S HA -0.457 4.608 4.470 0.992 0.000 0.227 11 S C 1.422 176.275 174.600 0.423 0.000 1.044 11 S CA 3.713 62.302 58.200 0.648 0.000 1.050 11 S CB -0.081 63.291 63.200 0.287 0.000 0.901 11 S HN 0.407 9.168 8.310 0.857 0.063 0.447 12 E N 2.912 123.276 120.200 0.274 0.000 2.051 12 E HA -0.227 4.205 4.350 0.138 0.000 0.192 12 E C 0.602 177.369 176.600 0.278 0.000 0.991 12 E CA 2.367 58.887 56.400 0.199 0.000 0.799 12 E CB -0.740 29.042 29.700 0.136 0.000 0.748 12 E HN 0.355 8.865 8.360 0.254 0.003 0.449 13 K N -4.322 116.273 120.400 0.325 0.000 2.555 13 K HA -0.071 4.440 4.320 0.317 0.000 0.193 13 K C 0.040 177.028 176.600 0.647 0.000 1.032 13 K CA -0.085 56.455 56.287 0.421 0.000 1.004 13 K CB -0.341 32.415 32.500 0.426 0.000 0.804 13 K HN -0.150 8.192 8.250 0.283 0.078 0.496 14 G N -2.484 106.747 108.800 0.718 0.000 2.130 14 G HA2 -0.319 4.290 3.960 1.082 0.000 0.216 14 G HA3 -0.319 3.991 3.960 0.584 0.000 0.216 14 G C -1.301 174.143 174.900 0.906 0.000 0.999 14 G CA -0.197 45.404 45.100 0.834 0.000 0.686 14 G HN -0.313 8.130 8.290 0.632 0.225 0.515 15 F N -6.319 113.949 119.950 0.529 0.000 2.843 15 F HA 0.246 4.994 4.527 0.367 0.000 0.323 15 F C -2.755 173.243 175.800 0.330 0.000 1.142 15 F CA -2.134 56.096 58.000 0.384 0.000 0.925 15 F CB 0.579 39.800 39.000 0.369 0.000 1.277 15 F HN -0.389 8.314 8.300 0.846 0.105 0.446 16 G N -2.428 106.180 108.800 -0.320 0.000 2.659 16 G HA2 0.552 4.144 3.960 -0.713 0.000 0.296 16 G HA3 0.552 2.552 3.960 -3.267 0.000 0.296 16 G C -3.452 170.936 174.900 -0.852 0.000 1.369 16 G CA -0.797 43.543 45.100 -1.267 0.000 0.937 16 G HN 0.752 8.835 8.290 -0.162 0.109 0.485 17 F N -0.688 118.224 119.950 -1.730 0.000 2.495 17 F HA 0.687 5.012 4.527 -0.538 -0.121 0.327 17 F C -1.164 174.156 175.800 -0.801 0.000 1.103 17 F CA -1.719 55.639 58.000 -1.070 0.000 0.949 17 F CB 4.011 42.321 39.000 -1.149 0.000 1.142 17 F HN 0.300 7.284 8.300 -2.193 0.000 0.457 18 I N 1.746 122.101 120.570 -0.358 0.000 2.607 18 I HA 0.099 4.178 4.170 -0.151 0.000 0.305 18 I C -2.081 173.983 176.117 -0.089 0.000 0.995 18 I CA -0.835 60.359 61.300 -0.177 0.000 1.148 18 I CB 3.634 41.573 38.000 -0.102 0.000 1.323 18 I HN 1.076 8.931 8.210 -0.401 0.114 0.461 19 E N 4.021 124.215 120.200 -0.010 0.000 2.234 19 E HA 0.324 4.692 4.350 0.030 0.000 0.266 19 E C -2.216 174.427 176.600 0.071 0.000 0.877 19 E CA -1.519 54.901 56.400 0.032 0.000 0.758 19 E CB 4.111 33.832 29.700 0.035 0.000 1.170 19 E HN 0.702 8.938 8.360 0.007 0.128 0.415 20 V N 4.574 124.539 119.914 0.084 0.000 2.841 20 V HA 0.411 4.575 4.120 0.072 0.000 0.310 20 V C -1.511 174.619 176.094 0.060 0.000 1.090 20 V CA -3.062 59.291 62.300 0.088 0.000 0.930 20 V CB 4.389 36.298 31.823 0.144 0.000 1.014 20 V HN -0.198 8.037 8.190 0.075 0.000 0.425 21 E N 7.648 127.873 120.200 0.041 0.000 2.414 21 E HA -0.231 4.139 4.350 0.033 0.000 0.263 21 E C 0.390 177.007 176.600 0.028 0.000 1.000 21 E CA 1.698 58.117 56.400 0.031 0.000 0.914 21 E CB 0.117 29.829 29.700 0.020 0.000 0.948 21 E HN 0.397 8.779 8.360 0.037 0.000 0.444 22 G N 3.457 112.273 108.800 0.027 0.000 2.253 22 G HA2 -0.312 3.660 3.960 0.021 0.000 0.251 22 G HA3 -0.312 3.660 3.960 0.020 0.000 0.251 22 G C -1.015 173.904 174.900 0.033 0.000 0.998 22 G CA 0.066 45.180 45.100 0.025 0.000 0.621 22 G HN 0.417 8.724 8.290 0.027 0.000 0.524 23 Q N -1.339 118.487 119.800 0.044 0.000 3.022 23 Q HA 0.325 4.691 4.340 0.042 0.000 0.313 23 Q C -1.951 174.079 176.000 0.050 0.000 1.018 23 Q CA -1.414 54.420 55.803 0.051 0.000 0.799 23 Q CB 3.522 32.307 28.738 0.077 0.000 1.498 23 Q HN -0.423 7.764 8.270 0.046 0.110 0.494 24 D N -1.550 118.877 120.400 0.045 0.000 2.567 24 D HA 0.110 4.778 4.640 0.047 0.000 0.275 24 D C -0.592 175.729 176.300 0.036 0.000 1.195 24 D CA -0.665 53.360 54.000 0.041 0.000 1.087 24 D CB 1.863 42.683 40.800 0.033 0.000 1.165 24 D HN 0.007 8.402 8.370 0.043 0.000 0.609 25 D N -0.783 119.643 120.400 0.042 0.000 2.342 25 D HA -0.115 4.693 4.640 0.014 -0.160 0.260 25 D C -0.473 175.768 176.300 -0.098 0.000 1.278 25 D CA 0.112 54.127 54.000 0.025 0.000 0.910 25 D CB -0.401 40.495 40.800 0.159 0.000 1.079 25 D HN 0.081 8.488 8.370 0.062 0.000 0.496 26 V N 3.086 122.898 119.914 -0.170 0.000 2.585 26 V HA -0.199 3.758 4.120 -0.272 0.000 0.296 26 V C -0.607 175.216 176.094 -0.453 0.000 1.035 26 V CA 0.683 62.783 62.300 -0.333 0.000 1.084 26 V CB 0.514 31.994 31.823 -0.572 0.000 0.953 26 V HN 0.059 8.116 8.190 -0.107 0.069 0.483 27 F N 9.595 129.133 119.950 -0.686 0.000 2.484 27 F HA -0.107 3.472 4.527 -1.580 0.000 0.360 27 F C -1.560 173.874 175.800 -0.610 0.000 1.101 27 F CA -0.352 57.105 58.000 -0.905 0.000 1.251 27 F CB 0.798 39.422 39.000 -0.628 0.000 1.132 27 F HN 0.465 8.613 8.300 -0.253 0.000 0.570 28 V N 1.544 121.066 119.914 -0.653 0.000 2.925 28 V HA 0.526 4.344 4.120 -0.504 0.000 0.311 28 V C -2.902 172.921 176.094 -0.451 0.000 1.104 28 V CA -2.602 59.374 62.300 -0.540 0.000 0.954 28 V CB 4.611 36.206 31.823 -0.379 0.000 1.022 28 V HN 0.509 8.423 8.190 -0.461 0.000 0.427 29 H N 6.181 125.029 119.070 -0.369 0.000 2.821 29 H HA 0.359 4.857 4.556 -0.095 0.000 0.373 29 H C -0.744 174.565 175.328 -0.032 0.000 1.165 29 H CA -2.292 53.608 56.048 -0.246 0.000 1.154 29 H CB 3.877 33.358 29.762 -0.468 0.000 1.765 29 H HN 0.005 8.189 8.280 -0.160 0.000 0.549 30 F N 0.825 120.846 119.950 0.119 0.000 2.733 30 F HA -0.016 4.561 4.527 0.084 0.000 0.301 30 F C -0.961 174.748 175.800 -0.151 0.000 1.240 30 F CA 0.070 58.076 58.000 0.012 0.000 1.432 30 F CB -1.203 37.834 39.000 0.062 0.000 1.089 30 F HN 0.533 8.760 8.300 -0.121 0.000 0.533 31 S N -0.339 115.055 115.700 -0.510 0.000 2.564 31 S HA 0.032 4.426 4.470 -0.126 0.000 0.231 31 S C -0.067 174.457 174.600 -0.127 0.000 1.067 31 S CA 0.718 58.731 58.200 -0.311 0.000 0.908 31 S CB 0.990 63.902 63.200 -0.480 0.000 0.809 31 S HN -0.091 7.732 8.310 -0.587 0.135 0.491 32 A N 1.857 124.606 122.820 -0.118 0.000 1.901 32 A HA -0.037 4.255 4.320 -0.047 0.000 0.210 32 A C 1.021 178.596 177.584 -0.015 0.000 1.208 32 A CA 2.233 54.234 52.037 -0.060 0.000 0.644 32 A CB 0.494 19.444 19.000 -0.084 0.000 0.863 32 A HN -0.688 7.367 8.150 -0.158 0.000 0.454 33 I N -3.032 117.543 120.570 0.008 0.000 3.334 33 I HA -0.189 4.152 4.170 0.057 -0.137 0.282 33 I C -0.023 176.117 176.117 0.038 0.000 1.313 33 I CA 0.918 62.249 61.300 0.052 0.000 1.396 33 I CB -0.570 37.494 38.000 0.107 0.000 1.054 33 I HN -0.929 7.278 8.210 -0.004 0.000 0.495 34 Q N -1.599 118.218 119.800 0.028 0.000 2.677 34 Q HA -0.039 4.304 4.340 0.005 0.000 0.187 34 Q C 0.298 176.303 176.000 0.008 0.000 1.146 34 Q CA 1.167 56.983 55.803 0.022 0.000 1.224 34 Q CB 1.108 29.879 28.738 0.055 0.000 1.268 34 Q HN -0.480 7.700 8.270 0.017 0.100 0.674 35 G N -4.481 104.322 108.800 0.005 0.000 2.490 35 G HA2 0.042 4.006 3.960 0.007 0.000 0.308 35 G HA3 0.042 3.997 3.960 -0.008 0.000 0.308 35 G C -2.650 172.254 174.900 0.006 0.000 1.286 35 G CA -0.140 44.961 45.100 0.002 0.000 0.825 35 G HN -0.131 8.165 8.290 0.010 0.000 0.479 36 E N 0.007 120.209 120.200 0.003 0.000 2.606 36 E HA -0.189 4.172 4.350 0.018 0.000 0.248 36 E C 0.080 176.685 176.600 0.009 0.000 1.005 36 E CA 1.150 57.555 56.400 0.009 0.000 0.946 36 E CB -0.098 29.604 29.700 0.003 0.000 0.928 36 E HN 0.214 8.574 8.360 -0.001 0.000 0.494 37 G N 3.083 111.902 108.800 0.032 0.000 2.705 37 G HA2 -0.229 3.775 3.960 0.074 0.000 0.686 37 G HA3 -0.229 3.747 3.960 0.026 0.000 0.686 37 G C -2.089 172.854 174.900 0.072 0.000 1.285 37 G CA -0.869 44.261 45.100 0.051 0.000 0.800 37 G HN -0.118 8.196 8.290 0.041 0.000 0.611 38 F N 1.623 121.564 119.950 -0.014 0.000 2.506 38 F HA 0.019 4.544 4.527 -0.004 0.000 0.371 38 F C -0.846 174.929 175.800 -0.041 0.000 1.078 38 F CA 0.121 58.107 58.000 -0.023 0.000 1.195 38 F CB 0.613 39.589 39.000 -0.040 0.000 1.099 38 F HN -0.071 8.375 8.300 0.244 0.000 0.548 39 K N 6.510 126.443 120.400 -0.779 0.000 2.258 39 K HA 0.358 4.261 4.320 -0.695 0.000 0.236 39 K C -1.462 174.580 176.600 -0.930 0.000 1.008 39 K CA -1.713 54.125 56.287 -0.747 0.000 0.869 39 K CB 2.406 34.706 32.500 -0.333 0.000 1.171 39 K HN 0.341 8.469 8.250 -0.397 -0.116 0.447 40 T N -0.503 113.685 114.554 -0.610 0.000 2.812 40 T HA 0.183 4.257 4.350 -0.461 0.000 0.294 40 T C -1.841 172.634 174.700 -0.375 0.000 1.159 40 T CA -1.862 59.958 62.100 -0.467 0.000 1.008 40 T CB 0.992 69.643 68.868 -0.361 0.000 1.289 40 T HN -0.043 7.911 8.240 -0.477 0.000 0.514 41 L N -1.533 119.451 121.223 -0.399 0.000 2.568 41 L HA 0.432 4.707 4.340 -0.223 -0.069 0.257 41 L C -1.355 175.398 176.870 -0.194 0.000 1.024 41 L CA -0.698 53.950 54.840 -0.320 0.000 0.854 41 L CB 2.072 43.864 42.059 -0.446 0.000 1.460 41 L HN 0.013 7.991 8.230 -0.421 0.000 0.409 42 E N -1.415 118.734 120.200 -0.086 0.000 2.370 42 E HA 0.333 4.695 4.350 0.019 0.000 0.259 42 E C -0.902 175.735 176.600 0.061 0.000 0.947 42 E CA -1.190 55.211 56.400 0.001 0.000 0.809 42 E CB 2.889 32.588 29.700 -0.002 0.000 1.300 42 E HN 0.066 8.517 8.360 -0.082 -0.141 0.419 43 E N -0.185 120.069 120.200 0.090 0.000 2.383 43 E HA -0.229 4.210 4.350 0.147 0.000 0.264 43 E C 1.035 177.680 176.600 0.075 0.000 1.050 43 E CA 1.148 57.615 56.400 0.112 0.000 0.896 43 E CB 0.265 30.036 29.700 0.118 0.000 0.982 43 E HN 0.208 8.616 8.360 0.081 0.000 0.424 44 G N 4.666 113.511 108.800 0.075 0.000 2.176 44 G HA2 -0.456 3.535 3.960 0.052 0.000 0.232 44 G HA3 -0.456 3.530 3.960 0.043 0.000 0.232 44 G C -1.114 173.814 174.900 0.046 0.000 0.986 44 G CA -0.255 44.877 45.100 0.053 0.000 0.643 44 G HN 0.561 8.905 8.290 0.090 0.000 0.522 45 Q N 1.921 121.755 119.800 0.056 0.000 2.281 45 Q HA -0.083 4.272 4.340 0.025 0.000 0.267 45 Q C -1.461 174.576 176.000 0.062 0.000 1.053 45 Q CA -0.061 55.769 55.803 0.045 0.000 0.905 45 Q CB 0.755 29.515 28.738 0.036 0.000 1.195 45 Q HN -0.560 7.690 8.270 0.073 0.064 0.398 46 A N 8.375 131.220 122.820 0.042 0.000 2.301 46 A HA 0.805 5.350 4.320 0.061 -0.189 0.298 46 A C -1.378 176.235 177.584 0.047 0.000 1.185 46 A CA -1.552 50.511 52.037 0.043 0.000 0.830 46 A CB 1.524 20.533 19.000 0.015 0.000 1.112 46 A HN 0.558 8.724 8.150 0.026 0.000 0.508 47 V N -1.234 118.729 119.914 0.082 0.000 3.046 47 V HA 0.824 5.138 4.120 0.057 -0.160 0.316 47 V C -1.747 174.356 176.094 0.016 0.000 1.104 47 V CA -3.541 58.817 62.300 0.098 0.000 1.006 47 V CB 3.680 35.625 31.823 0.202 0.000 1.058 47 V HN 0.660 8.803 8.190 0.110 0.113 0.440 48 S N 0.126 115.822 115.700 -0.006 0.000 2.473 48 S HA 0.995 5.401 4.470 -0.400 -0.176 0.307 48 S C -0.684 173.874 174.600 -0.070 0.000 1.094 48 S CA -1.668 56.425 58.200 -0.178 0.000 1.070 48 S CB 2.103 65.237 63.200 -0.111 0.000 1.019 48 S HN 0.743 8.974 8.310 0.049 0.109 0.480 49 F N -1.964 117.977 119.950 -0.015 0.000 2.985 49 F HA 0.494 5.010 4.527 -0.018 0.000 0.322 49 F C -2.432 173.358 175.800 -0.018 0.000 1.187 49 F CA -1.638 56.351 58.000 -0.019 0.000 0.910 49 F CB 2.028 41.012 39.000 -0.026 0.000 1.411 49 F HN 0.765 8.466 8.300 -0.998 0.000 0.492 50 E N -0.339 120.095 120.200 0.391 0.000 2.437 50 E HA 0.262 4.710 4.350 0.163 0.000 0.238 50 E C -1.001 175.756 176.600 0.262 0.000 0.969 50 E CA -1.662 54.879 56.400 0.235 0.000 0.759 50 E CB 1.059 30.821 29.700 0.103 0.000 1.283 50 E HN 0.239 8.832 8.360 0.389 0.000 0.416 51 I N 5.349 126.126 120.570 0.345 0.000 2.710 51 I HA -0.166 4.138 4.170 0.053 -0.101 0.286 51 I C 0.266 176.430 176.117 0.078 0.000 1.181 51 I CA 1.689 63.082 61.300 0.156 0.000 1.430 51 I CB 0.495 38.604 38.000 0.181 0.000 1.367 51 I HN 0.387 8.883 8.210 0.477 0.000 0.577 52 V N 5.410 125.342 119.914 0.031 0.000 3.240 52 V HA 0.540 4.676 4.120 0.027 0.000 0.306 52 V C -1.420 174.679 176.094 0.009 0.000 1.227 52 V CA -3.102 59.210 62.300 0.020 0.000 1.047 52 V CB 2.945 34.775 31.823 0.011 0.000 1.203 52 V HN 0.552 8.745 8.190 0.005 0.000 0.471 53 E N -1.001 119.203 120.200 0.006 0.000 2.182 53 E HA 0.141 4.491 4.350 0.000 0.000 0.258 53 E C -1.004 175.596 176.600 -0.000 0.000 0.879 53 E CA -0.689 55.713 56.400 0.003 0.000 0.754 53 E CB 2.087 31.790 29.700 0.006 0.000 1.162 53 E HN 0.188 8.553 8.360 0.008 0.000 0.419 54 G N 2.982 111.781 108.800 -0.003 0.000 2.816 54 G HA2 0.281 4.240 3.960 -0.002 0.000 0.288 54 G HA3 0.281 4.240 3.960 -0.002 0.000 0.288 54 G C -0.059 174.839 174.900 -0.004 0.000 1.334 54 G CA -1.246 43.852 45.100 -0.003 0.000 0.978 54 G HN -0.020 8.166 8.290 -0.006 0.101 0.493 55 N N -0.109 118.589 118.700 -0.004 0.000 2.073 55 N HA -0.357 4.379 4.740 -0.006 0.000 0.199 55 N C 1.456 176.960 175.510 -0.011 0.000 1.023 55 N CA 2.482 55.528 53.050 -0.006 0.000 0.880 55 N CB 0.106 38.590 38.487 -0.006 0.000 1.052 55 N HN 0.309 8.688 8.380 -0.003 0.000 0.449 56 R N -0.419 120.072 120.500 -0.014 0.000 2.328 56 R HA -0.080 4.244 4.340 -0.027 0.000 0.206 56 R C -0.206 176.079 176.300 -0.026 0.000 0.990 56 R CA -0.267 55.816 56.100 -0.027 0.000 1.085 56 R CB -0.135 30.138 30.300 -0.045 0.000 0.998 56 R HN -0.179 8.086 8.270 -0.009 0.000 0.484 57 G N -1.056 107.734 108.800 -0.016 0.000 2.549 57 G HA2 -0.118 3.837 3.960 -0.007 0.000 0.404 57 G HA3 -0.118 3.833 3.960 -0.015 0.000 0.404 57 G C -2.849 172.041 174.900 -0.015 0.000 1.292 57 G CA -0.888 44.205 45.100 -0.013 0.000 0.935 57 G HN -0.025 8.050 8.290 -0.012 0.208 0.512 58 P HA 0.304 5.011 4.420 -0.008 -0.292 0.268 58 P C -1.337 175.936 177.300 -0.045 0.000 1.204 58 P CA -0.519 62.572 63.100 -0.015 0.000 0.768 58 P CB 0.543 32.243 31.700 0.001 0.000 0.842 59 Q N 0.470 120.234 119.800 -0.059 0.000 2.426 59 Q HA 0.222 4.462 4.340 -0.167 0.000 0.278 59 Q C -1.699 174.196 176.000 -0.175 0.000 1.007 59 Q CA -0.813 54.918 55.803 -0.120 0.000 0.850 59 Q CB 5.112 33.817 28.738 -0.056 0.000 1.427 59 Q HN 0.095 8.343 8.270 -0.036 0.000 0.391 60 A N 2.730 125.332 122.820 -0.364 0.000 2.332 60 A HA 0.143 4.340 4.320 -0.205 0.000 0.258 60 A C -1.197 176.256 177.584 -0.217 0.000 1.087 60 A CA 0.342 52.137 52.037 -0.404 0.000 0.802 60 A CB 0.646 19.009 19.000 -1.063 0.000 1.042 60 A HN 0.709 8.591 8.150 -0.448 0.000 0.489 61 A N 0.261 123.021 122.820 -0.100 0.000 1.878 61 A HA 0.148 4.401 4.320 -0.111 0.000 0.201 61 A C -0.775 176.785 177.584 -0.041 0.000 1.684 61 A CA 0.369 52.362 52.037 -0.073 0.000 1.113 61 A CB 1.439 20.418 19.000 -0.036 0.000 1.131 61 A HN 0.370 8.504 8.150 -0.028 0.000 0.472 62 N N -0.286 118.419 118.700 0.008 0.000 2.660 62 N HA 0.257 5.000 4.740 0.004 0.000 0.316 62 N C -1.215 174.336 175.510 0.069 0.000 1.774 62 N CA -0.754 52.311 53.050 0.024 0.000 0.946 62 N CB 0.902 39.404 38.487 0.025 0.000 1.322 62 N HN 0.151 8.551 8.380 0.033 0.000 0.492 63 V N -0.319 119.643 119.914 0.080 0.000 3.319 63 V HA 0.081 4.531 4.120 0.289 -0.157 0.303 63 V C 0.534 176.693 176.094 0.109 0.000 1.094 63 V CA -0.403 62.002 62.300 0.175 0.000 1.106 63 V CB 0.993 32.908 31.823 0.154 0.000 1.099 63 V HN -0.353 7.792 8.190 0.020 0.057 0.476 64 T N 2.061 116.685 114.554 0.117 0.000 2.932 64 T HA 0.313 4.853 4.350 0.049 -0.161 0.318 64 T C -1.286 173.447 174.700 0.055 0.000 1.265 64 T CA -1.146 60.990 62.100 0.061 0.000 1.036 64 T CB 2.806 71.694 68.868 0.034 0.000 1.209 64 T HN 0.569 8.908 8.240 0.165 0.000 0.484 65 K N 2.597 123.015 120.400 0.029 0.000 2.448 65 K HA -0.144 4.197 4.320 0.036 0.000 0.278 65 K C -0.612 175.992 176.600 0.006 0.000 1.009 65 K CA 0.622 56.919 56.287 0.017 0.000 0.995 65 K CB -0.045 32.447 32.500 -0.013 0.000 0.917 65 K HN 0.478 8.738 8.250 0.017 0.000 0.481 66 E N 5.034 125.237 120.200 0.004 0.000 2.257 66 E HA -0.159 4.182 4.350 -0.016 0.000 0.278 66 E C -1.146 175.446 176.600 -0.014 0.000 1.049 66 E CA 0.073 56.466 56.400 -0.011 0.000 0.876 66 E CB 0.812 30.503 29.700 -0.017 0.000 1.035 66 E HN -0.228 8.140 8.360 0.014 0.000 0.419 67 A N 0.000 122.810 122.820 -0.016 0.000 2.254 67 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 67 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 67 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 67 A HN 0.000 8.140 8.150 -0.017 0.000 0.486