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 2jz0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPLGQDVFL DYCQKLLEKF RYPWELMPLM YVILKDADAN IEEASRRIEE DATA SEQUENCE GQYVVNEYSR QHNLN 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 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N 1.418 117.126 115.700 0.013 0.000 2.388 2 S HA 0.106 4.583 4.470 0.012 0.000 0.223 2 S C -0.486 174.124 174.600 0.017 0.000 1.034 2 S CA 0.795 59.002 58.200 0.013 0.000 0.963 2 S CB -0.515 62.690 63.200 0.009 0.000 0.827 2 S HN 0.157 8.475 8.310 0.012 0.000 0.481 3 P HA 0.051 4.482 4.420 0.018 0.000 0.342 3 P C -0.760 176.555 177.300 0.025 0.000 1.369 3 P CA -0.776 62.336 63.100 0.021 0.000 0.800 3 P CB 0.379 32.093 31.700 0.022 0.000 1.884 4 L N -0.822 120.417 121.223 0.026 0.000 2.480 4 L HA 0.039 4.391 4.340 0.021 0.000 0.243 4 L C -0.386 176.510 176.870 0.043 0.000 1.315 4 L CA 0.398 55.253 54.840 0.026 0.000 1.231 4 L CB -2.829 39.240 42.059 0.018 0.000 1.444 4 L HN 0.058 8.304 8.230 0.026 0.000 0.409 5 G N 0.888 109.721 108.800 0.054 0.000 2.881 5 G HA2 0.169 4.192 3.960 0.105 0.000 0.198 5 G HA3 0.169 4.170 3.960 0.069 0.000 0.198 5 G C -0.044 174.927 174.900 0.119 0.000 1.081 5 G CA 1.015 46.166 45.100 0.085 0.000 0.787 5 G HN 0.139 8.386 8.290 0.044 0.070 0.622 6 Q N 2.063 121.913 119.800 0.084 0.000 2.036 6 Q HA -0.199 4.220 4.340 0.132 0.000 0.195 6 Q C 1.431 177.517 176.000 0.143 0.000 0.971 6 Q CA 2.898 58.768 55.803 0.112 0.000 0.826 6 Q CB 0.305 29.078 28.738 0.059 0.000 0.896 6 Q HN -0.342 7.962 8.270 0.057 0.000 0.449 7 D N -0.432 120.013 120.400 0.075 0.000 2.160 7 D HA -0.402 4.279 4.640 0.068 0.000 0.189 7 D C 2.511 178.798 176.300 -0.022 0.000 1.003 7 D CA 4.271 58.297 54.000 0.043 0.000 0.846 7 D CB -0.648 40.163 40.800 0.019 0.000 0.949 7 D HN 0.163 8.567 8.370 0.058 0.000 0.446 8 V N -3.189 116.670 119.914 -0.091 0.000 2.278 8 V HA -0.519 3.356 4.120 -0.408 0.000 0.251 8 V C 1.561 177.307 176.094 -0.580 0.000 1.062 8 V CA 3.470 65.543 62.300 -0.378 0.000 1.038 8 V CB -0.266 31.377 31.823 -0.300 0.000 0.646 8 V HN -0.574 7.595 8.190 -0.035 0.000 0.447 9 F N 0.590 120.359 119.950 -0.303 0.000 2.063 9 F HA -0.435 4.106 4.527 0.023 0.000 0.298 9 F C 1.562 177.330 175.800 -0.054 0.000 1.109 9 F CA 4.487 62.423 58.000 -0.106 0.000 1.212 9 F CB 0.059 39.060 39.000 0.002 0.000 0.973 9 F HN -1.002 7.299 8.300 0.110 0.065 0.480 10 L N -2.780 118.596 121.223 0.255 0.000 2.131 10 L HA -0.523 4.005 4.340 0.313 0.000 0.210 10 L C 1.924 178.843 176.870 0.081 0.000 1.092 10 L CA 3.020 57.992 54.840 0.221 0.000 0.759 10 L CB -1.032 41.158 42.059 0.218 0.000 0.903 10 L HN 0.260 8.655 8.230 0.275 0.000 0.435 11 D N 0.729 121.089 120.400 -0.067 0.000 2.084 11 D HA -0.340 4.309 4.640 0.016 0.000 0.194 11 D C 2.373 178.650 176.300 -0.039 0.000 0.990 11 D CA 4.406 58.351 54.000 -0.092 0.000 0.826 11 D CB 0.345 41.010 40.800 -0.226 0.000 0.971 11 D HN 0.187 8.260 8.370 -0.123 0.223 0.453 12 Y N -0.879 119.406 120.300 -0.026 0.000 2.128 12 Y HA -0.307 4.222 4.550 -0.036 0.000 0.284 12 Y C 2.479 178.353 175.900 -0.044 0.000 1.154 12 Y CA 2.207 60.261 58.100 -0.078 0.000 1.149 12 Y CB -1.228 37.098 38.460 -0.223 0.000 0.976 12 Y HN 0.322 8.188 8.280 -0.689 0.000 0.505 13 C N 0.043 119.399 119.300 0.093 0.000 2.359 13 C HA -0.674 3.826 4.460 0.066 0.000 0.277 13 C C 1.814 176.894 174.990 0.150 0.000 1.192 13 C CA 4.414 63.491 59.018 0.099 0.000 1.759 13 C CB -0.473 27.355 27.740 0.147 0.000 2.038 13 C HN 0.475 8.721 8.230 0.027 0.000 0.448 14 Q N -0.300 119.607 119.800 0.179 0.000 2.152 14 Q HA -0.368 4.150 4.340 0.297 0.000 0.206 14 Q C 2.747 178.867 176.000 0.199 0.000 0.985 14 Q CA 3.058 59.005 55.803 0.240 0.000 0.863 14 Q CB -0.429 28.463 28.738 0.258 0.000 0.904 14 Q HN 0.454 8.708 8.270 0.167 0.116 0.422 15 K N -0.433 120.069 120.400 0.170 0.000 1.984 15 K HA -0.297 4.105 4.320 0.136 0.000 0.209 15 K C 2.315 179.023 176.600 0.179 0.000 1.046 15 K CA 3.059 59.440 56.287 0.156 0.000 0.934 15 K CB -0.153 32.442 32.500 0.158 0.000 0.717 15 K HN 0.015 8.149 8.250 0.161 0.213 0.438 16 L N 0.599 121.939 121.223 0.195 0.000 2.089 16 L HA -0.328 4.198 4.340 0.311 0.000 0.213 16 L C 2.059 179.141 176.870 0.353 0.000 1.079 16 L CA 3.152 58.155 54.840 0.271 0.000 0.758 16 L CB -0.441 41.731 42.059 0.189 0.000 0.891 16 L HN 0.659 8.868 8.230 0.177 0.128 0.433 17 L N -2.433 118.959 121.223 0.282 0.000 2.127 17 L HA -0.401 4.195 4.340 0.427 0.000 0.211 17 L C 1.140 178.169 176.870 0.264 0.000 1.089 17 L CA 4.032 59.063 54.840 0.318 0.000 0.757 17 L CB -0.056 42.163 42.059 0.268 0.000 0.899 17 L HN 0.847 9.008 8.230 0.227 0.206 0.434 18 E N -1.588 118.732 120.200 0.200 0.000 2.086 18 E HA -0.314 4.105 4.350 0.114 0.000 0.190 18 E C 2.561 179.199 176.600 0.064 0.000 0.975 18 E CA 2.465 58.938 56.400 0.122 0.000 0.813 18 E CB -0.387 29.373 29.700 0.101 0.000 0.768 18 E HN 0.251 8.569 8.360 0.202 0.164 0.457 19 K N 0.835 121.281 120.400 0.078 0.000 2.074 19 K HA -0.264 3.990 4.320 -0.110 0.000 0.209 19 K C 1.532 177.970 176.600 -0.269 0.000 1.048 19 K CA 2.845 59.089 56.287 -0.073 0.000 0.926 19 K CB 0.141 32.630 32.500 -0.018 0.000 0.713 19 K HN 0.346 8.558 8.250 0.139 0.121 0.444 20 F N -5.820 114.069 119.950 -0.101 0.000 2.695 20 F HA 0.136 4.500 4.527 -0.272 0.000 0.303 20 F C -1.601 173.944 175.800 -0.425 0.000 1.091 20 F CA 0.109 57.902 58.000 -0.345 0.000 1.300 20 F CB 0.646 39.287 39.000 -0.599 0.000 1.071 20 F HN -0.523 7.975 8.300 0.338 0.005 0.578 21 R N -5.481 114.991 120.500 -0.047 0.000 3.627 21 R HA -0.447 3.951 4.340 0.053 -0.026 0.281 21 R C -0.837 175.472 176.300 0.016 0.000 1.140 21 R CA 0.816 56.910 56.100 -0.010 0.000 0.761 21 R CB -3.334 26.938 30.300 -0.046 0.000 1.181 21 R HN -0.400 7.649 8.270 0.024 0.235 0.472 22 Y N -0.841 119.560 120.300 0.168 0.000 2.379 22 Y HA -0.082 4.536 4.550 0.113 0.000 0.337 22 Y C -1.291 174.681 175.900 0.121 0.000 1.238 22 Y CA -0.720 57.454 58.100 0.123 0.000 1.405 22 Y CB -0.291 38.223 38.460 0.089 0.000 1.310 22 Y HN -0.356 7.927 8.280 0.166 0.096 0.569 23 P HA -0.108 4.445 4.420 0.222 0.000 0.273 23 P C -0.068 177.388 177.300 0.260 0.000 1.258 23 P CA -0.396 62.843 63.100 0.232 0.000 0.802 23 P CB 0.878 32.682 31.700 0.173 0.000 1.040 24 W N -0.349 121.001 121.300 0.084 0.000 2.800 24 W HA -0.111 4.598 4.660 0.083 0.000 0.249 24 W C 0.367 176.918 176.519 0.053 0.000 1.294 24 W CA 2.360 59.746 57.345 0.069 0.000 1.402 24 W CB 0.404 29.895 29.460 0.052 0.000 1.126 24 W HN 0.296 8.700 8.180 0.373 0.000 0.652 25 E N -2.107 118.066 120.200 -0.046 0.000 2.427 25 E HA -0.183 4.015 4.350 -0.254 0.000 0.196 25 E C -0.104 176.371 176.600 -0.208 0.000 1.028 25 E CA 1.642 57.949 56.400 -0.156 0.000 0.864 25 E CB -1.049 28.638 29.700 -0.021 0.000 0.813 25 E HN 0.111 8.488 8.360 0.106 0.047 0.514 26 L N -0.775 120.341 121.223 -0.179 0.000 2.688 26 L HA 0.258 4.480 4.340 -0.196 0.000 0.234 26 L C 0.570 177.302 176.870 -0.229 0.000 1.192 26 L CA -1.182 53.536 54.840 -0.202 0.000 0.984 26 L CB -0.501 41.418 42.059 -0.232 0.000 1.232 26 L HN -0.889 7.232 8.230 -0.106 0.046 0.465 27 M N 1.675 121.068 119.600 -0.344 0.000 2.175 27 M HA 0.113 4.471 4.480 -0.203 0.000 0.264 27 M C -0.759 175.460 176.300 -0.134 0.000 1.063 27 M CA 3.641 58.752 55.300 -0.316 0.000 1.119 27 M CB -2.715 29.488 32.600 -0.661 0.000 1.377 27 M HN -0.597 7.320 8.290 -0.466 0.093 0.415 28 P HA -0.170 4.184 4.420 -0.110 0.000 0.216 28 P C 1.561 178.865 177.300 0.005 0.000 1.150 28 P CA 2.812 65.855 63.100 -0.095 0.000 0.837 28 P CB -0.844 30.771 31.700 -0.142 0.000 0.786 29 L N -3.534 117.646 121.223 -0.071 0.000 2.034 29 L HA -0.214 4.100 4.340 -0.045 0.000 0.203 29 L C 2.106 178.945 176.870 -0.053 0.000 1.074 29 L CA 2.971 57.759 54.840 -0.086 0.000 0.748 29 L CB -0.513 41.424 42.059 -0.204 0.000 0.905 29 L HN -0.749 7.296 8.230 -0.130 0.108 0.439 30 M N -1.838 117.711 119.600 -0.085 0.000 2.144 30 M HA -0.444 3.984 4.480 -0.087 0.000 0.260 30 M C 2.172 178.506 176.300 0.056 0.000 1.067 30 M CA 2.979 58.257 55.300 -0.036 0.000 1.095 30 M CB -0.961 31.642 32.600 0.006 0.000 1.365 30 M HN 0.076 8.285 8.290 -0.136 0.000 0.406 31 Y N 0.201 120.519 120.300 0.030 0.000 2.089 31 Y HA -0.458 4.297 4.550 0.341 0.000 0.282 31 Y C 1.704 177.773 175.900 0.281 0.000 1.139 31 Y CA 3.864 62.105 58.100 0.236 0.000 1.123 31 Y CB -0.026 38.537 38.460 0.171 0.000 0.980 31 Y HN 0.360 8.636 8.280 0.202 0.125 0.493 32 V N -1.290 118.842 119.914 0.364 0.000 2.255 32 V HA -0.547 3.710 4.120 0.228 0.000 0.247 32 V C 2.186 178.314 176.094 0.057 0.000 1.051 32 V CA 4.253 66.674 62.300 0.202 0.000 1.018 32 V CB -0.670 31.243 31.823 0.150 0.000 0.641 32 V HN -0.492 7.944 8.190 0.410 0.000 0.445 33 I N -0.406 120.168 120.570 0.006 0.000 2.113 33 I HA -0.543 3.736 4.170 -0.038 -0.132 0.242 33 I C 2.729 178.808 176.117 -0.063 0.000 1.064 33 I CA 3.992 65.265 61.300 -0.045 0.000 1.320 33 I CB -0.254 37.694 38.000 -0.087 0.000 1.028 33 I HN -0.046 8.170 8.210 0.010 0.000 0.406 34 L N -2.110 119.042 121.223 -0.118 0.000 2.079 34 L HA -0.350 3.858 4.340 -0.219 0.000 0.210 34 L C 1.861 178.677 176.870 -0.089 0.000 1.081 34 L CA 2.556 57.248 54.840 -0.248 0.000 0.752 34 L CB -1.298 40.384 42.059 -0.628 0.000 0.896 34 L HN -0.351 7.813 8.230 -0.109 0.000 0.433 35 K N -1.724 118.750 120.400 0.122 0.000 2.152 35 K HA -0.324 4.216 4.320 0.368 0.000 0.206 35 K C 2.058 178.702 176.600 0.072 0.000 1.048 35 K CA 3.018 59.423 56.287 0.196 0.000 0.933 35 K CB -0.373 32.173 32.500 0.078 0.000 0.721 35 K HN -0.196 7.978 8.250 0.086 0.127 0.447 36 D N -1.369 119.046 120.400 0.025 0.000 2.216 36 D HA -0.036 4.612 4.640 0.014 0.000 0.208 36 D C 1.273 177.566 176.300 -0.012 0.000 0.960 36 D CA 2.126 56.130 54.000 0.006 0.000 0.861 36 D CB 0.338 41.136 40.800 -0.004 0.000 0.985 36 D HN -0.539 7.701 8.370 0.013 0.138 0.493 37 A N -0.545 122.252 122.820 -0.037 0.000 2.416 37 A HA -0.009 4.285 4.320 -0.043 0.000 0.252 37 A C -1.101 176.440 177.584 -0.072 0.000 1.353 37 A CA -0.673 51.329 52.037 -0.058 0.000 0.996 37 A CB -1.420 17.531 19.000 -0.082 0.000 0.961 37 A HN -0.344 7.709 8.150 -0.046 0.069 0.523 38 D N -2.295 118.084 120.400 -0.034 0.000 3.070 38 D HA -0.390 4.263 4.640 0.021 0.000 0.220 38 D C -0.310 175.949 176.300 -0.068 0.000 1.176 38 D CA 1.380 55.366 54.000 -0.022 0.000 0.924 38 D CB -0.562 40.217 40.800 -0.036 0.000 1.124 38 D HN -0.463 7.785 8.370 -0.011 0.116 0.411 39 A N -7.073 115.661 122.820 -0.143 0.000 3.201 39 A HA -0.490 3.537 4.320 -0.453 0.021 0.260 39 A C -1.670 175.609 177.584 -0.508 0.000 1.222 39 A CA 1.404 53.232 52.037 -0.348 0.000 1.124 39 A CB -0.642 18.216 19.000 -0.237 0.000 1.155 39 A HN 0.400 8.341 8.150 -0.112 0.141 0.924 40 N N -0.616 117.873 118.700 -0.351 0.000 2.402 40 N HA 0.077 4.478 4.740 -0.564 0.000 0.252 40 N C 0.712 176.055 175.510 -0.278 0.000 1.118 40 N CA -1.244 51.583 53.050 -0.371 0.000 0.945 40 N CB -0.090 38.268 38.487 -0.214 0.000 1.147 40 N HN -0.003 8.048 8.380 -0.229 0.192 0.495 41 I N 6.198 126.579 120.570 -0.316 0.000 2.143 41 I HA -0.656 3.455 4.170 -0.098 0.000 0.245 41 I C 1.480 177.561 176.117 -0.059 0.000 1.068 41 I CA 4.427 65.647 61.300 -0.132 0.000 1.326 41 I CB -0.229 37.724 38.000 -0.079 0.000 1.028 41 I HN 0.072 7.982 8.210 -0.501 0.000 0.412 42 E N -0.947 119.206 120.200 -0.078 0.000 2.049 42 E HA -0.436 3.906 4.350 -0.014 0.000 0.198 42 E C 2.640 179.222 176.600 -0.029 0.000 1.007 42 E CA 3.419 59.795 56.400 -0.040 0.000 0.809 42 E CB -0.640 29.028 29.700 -0.053 0.000 0.749 42 E HN -0.349 8.086 8.360 -0.120 -0.148 0.450 43 E N -0.873 119.294 120.200 -0.056 0.000 2.208 43 E HA -0.264 4.069 4.350 -0.027 0.000 0.193 43 E C 1.738 178.318 176.600 -0.033 0.000 0.988 43 E CA 2.201 58.575 56.400 -0.043 0.000 0.828 43 E CB -0.156 29.509 29.700 -0.057 0.000 0.763 43 E HN -0.536 7.772 8.360 -0.086 0.000 0.478 44 A N -0.589 122.203 122.820 -0.046 0.000 1.903 44 A HA -0.190 4.104 4.320 -0.043 0.000 0.213 44 A C 1.704 179.299 177.584 0.019 0.000 1.185 44 A CA 3.021 55.035 52.037 -0.038 0.000 0.628 44 A CB -0.144 18.809 19.000 -0.077 0.000 0.830 44 A HN 0.368 8.239 8.150 -0.069 0.237 0.446 45 S N -0.560 115.195 115.700 0.090 0.000 2.359 45 S HA -0.379 4.300 4.470 0.349 0.000 0.224 45 S C 2.027 176.744 174.600 0.195 0.000 1.035 45 S CA 3.487 61.843 58.200 0.259 0.000 1.018 45 S CB -0.463 62.906 63.200 0.281 0.000 0.876 45 S HN 0.752 8.956 8.310 0.060 0.142 0.448 46 R N 0.986 121.545 120.500 0.099 0.000 2.133 46 R HA -0.308 4.254 4.340 0.077 -0.175 0.247 46 R C 2.527 178.865 176.300 0.063 0.000 1.151 46 R CA 3.459 59.600 56.100 0.067 0.000 0.971 46 R CB -0.337 29.977 30.300 0.024 0.000 0.866 46 R HN -0.500 7.811 8.270 0.068 0.000 0.447 47 R N -1.532 118.991 120.500 0.040 0.000 2.064 47 R HA -0.309 4.047 4.340 0.025 0.000 0.228 47 R C 2.396 178.714 176.300 0.029 0.000 1.144 47 R CA 3.219 59.331 56.100 0.021 0.000 0.932 47 R CB -0.274 30.021 30.300 -0.009 0.000 0.833 47 R HN -0.669 7.513 8.270 0.030 0.106 0.429 48 I N -0.025 120.538 120.570 -0.012 0.000 2.087 48 I HA -0.664 3.451 4.170 -0.092 0.000 0.240 48 I C 1.926 178.106 176.117 0.105 0.000 1.054 48 I CA 4.037 65.291 61.300 -0.076 0.000 1.311 48 I CB -0.892 36.834 38.000 -0.456 0.000 1.024 48 I HN -0.425 7.768 8.210 -0.029 0.000 0.402 49 E N -0.996 119.352 120.200 0.247 0.000 2.055 49 E HA -0.538 4.029 4.350 0.362 0.000 0.209 49 E C 2.164 178.884 176.600 0.200 0.000 1.036 49 E CA 3.629 60.193 56.400 0.273 0.000 0.849 49 E CB -0.543 29.279 29.700 0.203 0.000 0.767 49 E HN 0.315 8.740 8.360 0.286 0.106 0.461 50 E N -0.508 119.775 120.200 0.137 0.000 2.097 50 E HA -0.398 4.030 4.350 0.130 0.000 0.196 50 E C 2.556 179.287 176.600 0.219 0.000 1.000 50 E CA 2.589 59.077 56.400 0.147 0.000 0.804 50 E CB -0.219 29.529 29.700 0.080 0.000 0.740 50 E HN -0.333 8.093 8.360 0.109 0.000 0.454 51 G N -0.888 107.997 108.800 0.143 0.000 2.511 51 G HA2 -0.424 3.593 3.960 0.095 0.000 0.216 51 G HA3 -0.424 3.590 3.960 0.065 -0.015 0.216 51 G C 1.476 176.460 174.900 0.139 0.000 1.218 51 G CA 2.125 47.291 45.100 0.109 0.000 0.788 51 G HN 0.621 8.777 8.290 0.111 0.201 0.560 52 Q N 2.571 122.471 119.800 0.166 0.000 2.062 52 Q HA -0.410 4.015 4.340 0.142 0.000 0.209 52 Q C 2.464 178.566 176.000 0.170 0.000 0.996 52 Q CA 3.250 59.158 55.803 0.176 0.000 0.859 52 Q CB -0.413 28.466 28.738 0.235 0.000 0.920 52 Q HN 0.607 8.854 8.270 0.168 0.125 0.415 53 Y N 1.428 121.783 120.300 0.090 0.000 2.163 53 Y HA -0.415 4.178 4.550 0.072 0.000 0.288 53 Y C 1.858 177.806 175.900 0.079 0.000 1.136 53 Y CA 3.683 61.828 58.100 0.076 0.000 1.147 53 Y CB -0.077 38.422 38.460 0.065 0.000 0.987 53 Y HN 0.349 8.837 8.280 0.340 -0.003 0.509 54 V N 0.544 120.594 119.914 0.227 0.000 2.219 54 V HA -0.610 3.575 4.120 0.109 0.000 0.248 54 V C 1.764 177.859 176.094 0.002 0.000 1.053 54 V CA 5.179 67.547 62.300 0.113 0.000 1.009 54 V CB -0.585 31.343 31.823 0.175 0.000 0.636 54 V HN 0.803 9.032 8.190 0.406 0.205 0.445 55 V N -0.138 119.798 119.914 0.037 0.000 2.233 55 V HA -0.634 3.518 4.120 0.052 0.000 0.247 55 V C 1.874 177.992 176.094 0.039 0.000 1.050 55 V CA 5.035 67.361 62.300 0.043 0.000 1.010 55 V CB -0.403 31.441 31.823 0.034 0.000 0.637 55 V HN 0.629 8.746 8.190 0.062 0.110 0.444 56 N N -1.274 117.421 118.700 -0.008 0.000 2.037 56 N HA -0.447 4.298 4.740 0.008 0.000 0.196 56 N C 2.353 177.797 175.510 -0.110 0.000 1.034 56 N CA 2.784 55.812 53.050 -0.037 0.000 0.861 56 N CB -0.684 37.780 38.487 -0.039 0.000 1.039 56 N HN -0.048 8.238 8.380 0.009 0.100 0.427 57 E N 0.397 120.415 120.200 -0.302 0.000 2.033 57 E HA -0.340 3.808 4.350 -0.335 0.000 0.199 57 E C 2.634 179.164 176.600 -0.117 0.000 1.011 57 E CA 2.868 59.051 56.400 -0.362 0.000 0.815 57 E CB -0.178 29.097 29.700 -0.709 0.000 0.755 57 E HN 0.519 8.486 8.360 -0.422 0.140 0.451 58 Y N -1.052 119.179 120.300 -0.115 0.000 2.365 58 Y HA -0.363 4.205 4.550 0.029 0.000 0.287 58 Y C 1.591 177.535 175.900 0.075 0.000 1.162 58 Y CA 3.055 61.167 58.100 0.019 0.000 1.260 58 Y CB 0.099 38.588 38.460 0.048 0.000 0.976 58 Y HN 0.591 8.814 8.280 0.082 0.107 0.548 59 S N -2.235 113.544 115.700 0.132 0.000 2.470 59 S HA -0.162 4.404 4.470 0.160 0.000 0.225 59 S C 1.841 176.442 174.600 0.002 0.000 1.006 59 S CA 2.482 60.738 58.200 0.094 0.000 0.934 59 S CB -0.431 62.812 63.200 0.072 0.000 0.778 59 S HN -0.042 8.127 8.310 0.093 0.197 0.517 60 R N 1.020 121.483 120.500 -0.062 0.000 2.057 60 R HA -0.146 4.162 4.340 -0.054 0.000 0.224 60 R C 2.468 178.682 176.300 -0.144 0.000 1.136 60 R CA 2.813 58.861 56.100 -0.086 0.000 0.968 60 R CB -0.229 30.014 30.300 -0.095 0.000 0.863 60 R HN 0.357 8.394 8.270 -0.076 0.186 0.433 61 Q N -1.089 118.565 119.800 -0.242 0.000 2.096 61 Q HA -0.249 3.923 4.340 -0.280 0.000 0.208 61 Q C 1.584 177.309 176.000 -0.459 0.000 0.993 61 Q CA 2.560 58.129 55.803 -0.390 0.000 0.862 61 Q CB -0.035 28.352 28.738 -0.584 0.000 0.915 61 Q HN -0.464 7.667 8.270 -0.232 0.000 0.416 62 H N -4.724 114.203 119.070 -0.239 0.000 2.548 62 H HA 0.028 4.497 4.556 -0.145 0.000 0.268 62 H C -1.244 174.031 175.328 -0.089 0.000 0.975 62 H CA 0.229 56.177 56.048 -0.167 0.000 1.195 62 H CB 0.401 30.051 29.762 -0.187 0.000 1.397 62 H HN -0.635 7.408 8.280 -0.395 0.000 0.572 63 N N -1.705 116.994 118.700 -0.001 0.000 2.525 63 N HA -0.321 4.463 4.740 -0.009 -0.049 0.283 63 N C -0.714 174.816 175.510 0.034 0.000 1.259 63 N CA 0.700 53.753 53.050 0.004 0.000 0.689 63 N CB -0.871 37.611 38.487 -0.009 0.000 0.899 63 N HN -0.733 7.414 8.380 -0.053 0.200 0.541 64 L N 0.224 121.473 121.223 0.042 0.000 3.100 64 L HA 0.164 4.528 4.340 0.041 0.000 0.259 64 L C -1.414 175.475 176.870 0.033 0.000 1.316 64 L CA -0.782 54.086 54.840 0.046 0.000 0.992 64 L CB -0.155 41.944 42.059 0.067 0.000 1.390 64 L HN 0.172 8.425 8.230 0.038 0.000 0.550 65 N N 0.000 118.714 118.700 0.023 0.000 0.000 65 N HA 0.000 4.752 4.740 0.020 0.000 0.000 65 N CA 0.000 53.061 53.050 0.019 0.000 0.000 65 N CB 0.000 38.499 38.487 0.019 0.000 0.000 65 N HN 0.000 8.332 8.380 0.019 0.059 0.000