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 2iy0_1_B DATA FIRST_RESID 22 DATA SEQUENCE IKLKVIGQDS SEIHFKVKMT THLKKLKESY CQRQGVPMNS LRFLFEGQRI DATA SEQUENCE ADNHTPKELG MEEEDVIEVY QEQTGG 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 22 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 22 I C 0.000 176.138 176.117 0.034 0.000 0.000 22 I CA 0.000 61.306 61.300 0.010 0.000 0.000 22 I CB 0.000 38.006 38.000 0.010 0.000 0.000 23 K N 2.874 123.294 120.400 0.034 0.000 2.316 23 K HA 0.781 5.096 4.320 -0.008 0.000 0.267 23 K C -1.325 175.320 176.600 0.075 0.000 1.025 23 K CA -0.469 55.850 56.287 0.053 0.000 0.896 23 K CB 1.318 33.832 32.500 0.024 0.000 1.124 23 K HN 0.280 8.530 8.250 -0.000 0.000 0.451 24 L N 3.072 124.372 121.223 0.128 0.000 2.333 24 L HA 0.542 4.877 4.340 -0.008 0.000 0.263 24 L C -0.635 176.371 176.870 0.228 0.000 1.014 24 L CA -1.073 53.858 54.840 0.151 0.000 0.820 24 L CB 2.277 44.409 42.059 0.122 0.000 1.352 24 L HN 0.438 8.668 8.230 -0.000 0.000 0.421 25 K N 1.309 121.834 120.400 0.208 0.000 2.323 25 K HA 0.558 4.873 4.320 -0.008 0.000 0.259 25 K C -1.447 175.256 176.600 0.171 0.000 0.947 25 K CA -0.634 55.787 56.287 0.224 0.000 0.819 25 K CB 2.502 35.123 32.500 0.200 0.000 1.109 25 K HN 0.186 8.436 8.250 -0.000 0.000 0.429 26 V N 5.620 125.636 119.914 0.171 0.000 2.313 26 V HA 0.367 4.482 4.120 -0.008 0.000 0.278 26 V C -0.288 175.848 176.094 0.070 0.000 1.017 26 V CA -0.627 61.738 62.300 0.108 0.000 0.823 26 V CB 0.596 32.497 31.823 0.129 0.000 1.010 26 V HN 0.653 8.843 8.190 -0.000 0.000 0.443 27 I N 4.149 124.726 120.570 0.013 0.000 2.362 27 I HA 0.561 4.726 4.170 -0.008 0.000 0.289 27 I C 1.017 177.084 176.117 -0.084 0.000 0.994 27 I CA -0.254 61.040 61.300 -0.009 0.000 1.158 27 I CB 1.779 39.772 38.000 -0.011 0.000 1.315 27 I HN 0.649 8.859 8.210 -0.000 0.000 0.451 28 G N 3.820 112.596 108.800 -0.039 0.000 2.562 28 G HA2 0.152 4.107 3.960 -0.008 0.000 0.275 28 G HA3 0.152 4.107 3.960 -0.008 0.000 0.275 28 G C 0.534 175.349 174.900 -0.140 0.000 1.196 28 G CA -0.288 44.757 45.100 -0.093 0.000 0.908 28 G HN 0.624 8.914 8.290 -0.000 0.000 0.524 29 Q N 0.298 119.989 119.800 -0.182 0.000 2.045 29 Q HA -0.151 4.184 4.340 -0.008 0.000 0.206 29 Q C 1.640 177.600 176.000 -0.067 0.000 0.991 29 Q CA 1.735 57.454 55.803 -0.141 0.000 0.851 29 Q CB -0.226 28.453 28.738 -0.097 0.000 0.911 29 Q HN 0.850 9.120 8.270 -0.000 0.000 0.418 30 D N 0.215 120.589 120.400 -0.043 0.000 2.395 30 D HA -0.030 4.605 4.640 -0.008 0.000 0.250 30 D C -0.351 175.938 176.300 -0.018 0.000 1.203 30 D CA 0.303 54.290 54.000 -0.023 0.000 0.872 30 D CB -0.285 40.507 40.800 -0.015 0.000 0.941 30 D HN -0.020 8.350 8.370 -0.000 0.000 0.504 31 S N 0.211 115.896 115.700 -0.026 0.000 3.341 31 S HA -0.183 4.282 4.470 -0.008 0.000 0.414 31 S C -0.407 174.190 174.600 -0.004 0.000 0.869 31 S CA 0.561 58.752 58.200 -0.015 0.000 1.349 31 S CB -1.813 61.381 63.200 -0.009 0.000 0.938 31 S HN 0.647 8.957 8.310 -0.000 0.000 0.615 32 S N 3.036 118.739 115.700 0.004 0.000 2.496 32 S HA 0.446 4.911 4.470 -0.008 0.000 0.221 32 S C -0.522 174.092 174.600 0.024 0.000 1.260 32 S CA -1.015 57.191 58.200 0.011 0.000 1.181 32 S CB 1.054 64.262 63.200 0.013 0.000 1.136 32 S HN 0.659 8.969 8.310 -0.000 0.000 0.467 33 E N 2.053 122.249 120.200 -0.006 0.000 2.418 33 E HA 0.352 4.697 4.350 -0.008 0.000 0.261 33 E C -0.470 176.048 176.600 -0.138 0.000 1.070 33 E CA 0.020 56.394 56.400 -0.042 0.000 0.931 33 E CB 1.020 30.694 29.700 -0.044 0.000 0.954 33 E HN 0.739 9.099 8.360 -0.000 0.000 0.439 34 I N 1.995 122.468 120.570 -0.161 0.000 2.651 34 I HA 0.108 4.273 4.170 -0.008 0.000 0.287 34 I C -1.240 174.752 176.117 -0.209 0.000 1.244 34 I CA -0.701 60.452 61.300 -0.245 0.000 1.061 34 I CB 1.040 39.061 38.000 0.035 0.000 1.286 34 I HN 0.529 8.739 8.210 -0.000 0.000 0.434 35 H N 7.113 126.161 119.070 -0.037 0.000 2.580 35 H HA 0.388 4.942 4.556 -0.003 0.000 0.322 35 H C -1.266 173.976 175.328 -0.144 0.000 1.082 35 H CA -0.158 55.886 56.048 -0.007 0.000 1.383 35 H CB 0.990 30.747 29.762 -0.008 0.000 1.450 35 H HN 0.384 8.664 8.280 -0.000 0.000 0.505 36 F N 1.013 121.052 119.950 0.148 0.000 2.507 36 F HA 0.301 4.821 4.527 -0.012 0.000 0.327 36 F C 0.789 176.626 175.800 0.062 0.000 1.068 36 F CA -0.853 57.199 58.000 0.087 0.000 0.965 36 F CB 1.714 40.748 39.000 0.055 0.000 1.192 36 F HN 0.264 8.564 8.300 -0.000 0.000 0.476 37 K N 2.441 122.988 120.400 0.245 0.000 2.655 37 K HA 0.361 4.676 4.320 -0.008 0.000 0.213 37 K C -0.834 175.841 176.600 0.125 0.000 1.126 37 K CA -0.241 56.128 56.287 0.138 0.000 1.076 37 K CB 1.385 33.935 32.500 0.082 0.000 1.644 37 K HN 0.337 8.587 8.250 -0.000 0.000 0.523 38 V N 1.212 121.195 119.914 0.114 0.000 2.863 38 V HA 0.200 4.315 4.120 -0.008 0.000 0.307 38 V C -0.181 175.921 176.094 0.014 0.000 1.061 38 V CA -0.651 61.679 62.300 0.051 0.000 1.024 38 V CB 1.529 33.352 31.823 -0.000 0.000 1.049 38 V HN 0.428 8.618 8.190 -0.000 0.000 0.471 39 K N 4.258 124.654 120.400 -0.007 0.000 2.205 39 K HA 0.258 4.573 4.320 -0.008 0.000 0.279 39 K C 1.461 178.038 176.600 -0.038 0.000 1.027 39 K CA -0.357 55.918 56.287 -0.021 0.000 0.932 39 K CB 1.142 33.626 32.500 -0.027 0.000 1.032 39 K HN 0.755 9.005 8.250 -0.000 0.000 0.466 40 M N 1.380 120.959 119.600 -0.036 0.000 2.153 40 M HA -0.243 4.232 4.480 -0.008 0.000 0.253 40 M C 0.849 177.116 176.300 -0.056 0.000 1.081 40 M CA 2.228 57.502 55.300 -0.043 0.000 1.076 40 M CB -0.851 31.729 32.600 -0.034 0.000 1.350 40 M HN 0.473 8.763 8.290 -0.000 0.000 0.401 41 T N -1.159 113.355 114.554 -0.066 0.000 3.000 41 T HA 0.088 4.433 4.350 -0.008 0.000 0.248 41 T C 1.001 175.613 174.700 -0.146 0.000 1.034 41 T CA 0.576 62.622 62.100 -0.089 0.000 1.060 41 T CB -0.120 68.698 68.868 -0.084 0.000 0.983 41 T HN 0.676 8.916 8.240 -0.000 0.000 0.482 42 T N 1.415 115.889 114.554 -0.132 0.000 2.897 42 T HA 0.233 4.578 4.350 -0.008 0.000 0.294 42 T C -0.067 174.556 174.700 -0.128 0.000 1.004 42 T CA -0.719 61.275 62.100 -0.177 0.000 1.106 42 T CB 0.345 69.152 68.868 -0.102 0.000 0.949 42 T HN 0.193 8.433 8.240 -0.000 0.000 0.520 43 H N 1.982 121.023 119.070 -0.048 0.000 3.016 43 H HA 0.045 4.596 4.556 -0.009 0.000 0.345 43 H C 1.159 176.434 175.328 -0.089 0.000 1.066 43 H CA -0.371 55.642 56.048 -0.058 0.000 1.390 43 H CB 0.483 30.213 29.762 -0.053 0.000 1.344 43 H HN 0.609 8.889 8.280 -0.000 0.000 0.605 44 L N 2.231 123.477 121.223 0.040 0.000 2.554 44 L HA -0.056 4.279 4.340 -0.008 0.000 0.226 44 L C 2.541 179.306 176.870 -0.176 0.000 1.137 44 L CA 0.391 55.164 54.840 -0.111 0.000 0.863 44 L CB -0.149 41.830 42.059 -0.134 0.000 0.985 44 L HN 0.565 8.795 8.230 -0.000 0.000 0.451 45 K N 1.260 121.603 120.400 -0.094 0.000 2.015 45 K HA -0.260 4.055 4.320 -0.008 0.000 0.216 45 K C 1.870 178.397 176.600 -0.122 0.000 1.052 45 K CA 1.821 58.042 56.287 -0.109 0.000 0.937 45 K CB 0.007 32.468 32.500 -0.064 0.000 0.719 45 K HN 0.255 8.505 8.250 -0.000 0.000 0.446 46 K N 0.695 121.049 120.400 -0.077 0.000 2.365 46 K HA -0.073 4.242 4.320 -0.008 0.000 0.199 46 K C 2.113 178.649 176.600 -0.107 0.000 1.045 46 K CA 0.600 56.853 56.287 -0.057 0.000 0.962 46 K CB -0.033 32.461 32.500 -0.011 0.000 0.759 46 K HN 0.263 8.513 8.250 -0.000 0.000 0.469 47 L N 1.428 122.507 121.223 -0.239 0.000 2.023 47 L HA -0.198 4.137 4.340 -0.008 0.000 0.205 47 L C 1.912 178.470 176.870 -0.521 0.000 1.073 47 L CA 1.564 56.103 54.840 -0.501 0.000 0.745 47 L CB -0.080 41.577 42.059 -0.670 0.000 0.900 47 L HN 0.002 8.232 8.230 -0.000 0.000 0.435 48 K N -0.063 119.995 120.400 -0.570 0.000 2.044 48 K HA -0.244 4.070 4.320 -0.008 0.000 0.210 48 K C 1.943 178.471 176.600 -0.119 0.000 1.049 48 K CA 2.130 58.019 56.287 -0.663 0.000 0.927 48 K CB -0.226 31.792 32.500 -0.802 0.000 0.713 48 K HN 0.429 8.679 8.250 -0.000 0.000 0.443 49 E N 0.206 120.362 120.200 -0.073 0.000 2.038 49 E HA -0.152 4.193 4.350 -0.008 0.000 0.195 49 E C 1.707 178.364 176.600 0.096 0.000 1.000 49 E CA 1.162 57.582 56.400 0.033 0.000 0.803 49 E CB -0.066 29.642 29.700 0.013 0.000 0.750 49 E HN 0.070 8.430 8.360 -0.000 0.000 0.448 50 S N -0.925 114.840 115.700 0.108 0.000 2.710 50 S HA -0.008 4.457 4.470 -0.008 0.000 0.224 50 S C 0.859 175.691 174.600 0.387 0.000 0.948 50 S CA -0.174 58.151 58.200 0.207 0.000 0.949 50 S CB -0.013 63.324 63.200 0.229 0.000 0.778 50 S HN 0.326 8.636 8.310 -0.000 0.000 0.498 51 Y N -0.245 120.198 120.300 0.238 0.000 2.422 51 Y HA 0.115 4.659 4.550 -0.010 0.000 0.291 51 Y C 2.204 178.245 175.900 0.236 0.000 1.144 51 Y CA 0.740 59.054 58.100 0.358 0.000 1.208 51 Y CB -0.512 38.148 38.460 0.333 0.000 1.195 51 Y HN 0.363 8.643 8.280 -0.000 0.000 0.535 52 C N 0.909 120.377 119.300 0.279 0.000 2.432 52 C HA -0.119 4.336 4.460 -0.008 0.000 0.280 52 C C 2.448 177.463 174.990 0.041 0.000 1.353 52 C CA 1.209 60.314 59.018 0.144 0.000 1.766 52 C CB -1.013 26.875 27.740 0.247 0.000 1.924 52 C HN 0.602 8.832 8.230 -0.000 0.000 0.509 53 Q N 0.171 120.010 119.800 0.064 0.000 2.451 53 Q HA 0.050 4.384 4.340 -0.008 0.000 0.206 53 Q C 2.075 178.077 176.000 0.002 0.000 0.947 53 Q CA 0.556 56.380 55.803 0.035 0.000 0.937 53 Q CB 0.043 28.813 28.738 0.053 0.000 1.025 53 Q HN 0.657 8.927 8.270 -0.000 0.000 0.511 54 R N -1.121 119.361 120.500 -0.030 0.000 2.279 54 R HA 0.107 4.442 4.340 -0.008 0.000 0.195 54 R C 1.437 177.645 176.300 -0.153 0.000 0.905 54 R CA 0.233 56.288 56.100 -0.075 0.000 1.044 54 R CB 0.476 30.745 30.300 -0.052 0.000 1.056 54 R HN 0.133 8.403 8.270 -0.000 0.000 0.535 55 Q N -1.022 118.635 119.800 -0.237 0.000 2.189 55 Q HA 0.123 4.458 4.340 -0.008 0.000 0.223 55 Q C 0.398 176.318 176.000 -0.133 0.000 0.828 55 Q CA 0.455 56.113 55.803 -0.242 0.000 0.967 55 Q CB 1.392 29.858 28.738 -0.453 0.000 1.139 55 Q HN 0.421 8.691 8.270 -0.000 0.000 0.497 56 G N 0.343 109.092 108.800 -0.084 0.000 2.424 56 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.207 56 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.207 56 G C 0.159 175.051 174.900 -0.014 0.000 1.061 56 G CA 0.003 45.079 45.100 -0.040 0.000 0.657 56 G HN 0.366 8.656 8.290 -0.000 0.000 0.508 57 V N 0.530 120.439 119.914 -0.008 0.000 3.083 57 V HA 0.743 4.858 4.120 -0.008 0.000 0.306 57 V C -1.334 174.788 176.094 0.046 0.000 1.077 57 V CA -1.355 60.957 62.300 0.020 0.000 1.073 57 V CB 0.944 32.782 31.823 0.025 0.000 1.081 57 V HN 0.393 8.583 8.190 -0.000 0.000 0.474 58 P HA 0.354 4.774 4.420 -0.000 0.000 0.279 58 P C 0.490 177.844 177.300 0.090 0.000 1.276 58 P CA -0.754 62.382 63.100 0.061 0.000 0.801 58 P CB 0.931 32.658 31.700 0.044 0.000 1.127 59 M N 1.519 121.178 119.600 0.099 0.000 2.067 59 M HA -0.195 4.280 4.480 -0.008 0.000 0.260 59 M C 1.142 177.514 176.300 0.120 0.000 1.069 59 M CA 2.212 57.593 55.300 0.136 0.000 1.117 59 M CB -1.347 31.319 32.600 0.111 0.000 1.334 59 M HN 0.421 8.711 8.290 -0.000 0.000 0.407 60 N N -0.908 117.840 118.700 0.079 0.000 2.471 60 N HA -0.008 4.727 4.740 -0.008 0.000 0.205 60 N C 0.652 176.189 175.510 0.046 0.000 1.251 60 N CA 0.724 53.811 53.050 0.062 0.000 0.843 60 N CB -0.650 37.865 38.487 0.046 0.000 1.044 60 N HN 0.428 8.808 8.380 -0.000 0.000 0.461 61 S N -1.207 114.521 115.700 0.047 0.000 2.506 61 S HA 0.276 4.741 4.470 -0.008 0.000 0.219 61 S C 0.296 174.899 174.600 0.005 0.000 1.031 61 S CA -0.481 57.735 58.200 0.027 0.000 0.911 61 S CB 0.210 63.428 63.200 0.029 0.000 0.812 61 S HN 0.172 8.482 8.310 -0.000 0.000 0.497 62 L N 2.132 123.348 121.223 -0.012 0.000 2.333 62 L HA 0.686 5.021 4.340 -0.008 0.000 0.269 62 L C -0.502 176.262 176.870 -0.177 0.000 1.010 62 L CA -1.093 53.664 54.840 -0.139 0.000 0.818 62 L CB 1.549 43.455 42.059 -0.254 0.000 1.306 62 L HN 0.046 8.276 8.230 -0.000 0.000 0.430 63 R N 1.763 122.119 120.500 -0.240 0.000 2.670 63 R HA 0.558 4.893 4.340 -0.008 0.000 0.289 63 R C -1.481 174.652 176.300 -0.279 0.000 0.965 63 R CA -0.662 55.362 56.100 -0.127 0.000 0.899 63 R CB 1.443 31.750 30.300 0.011 0.000 1.173 63 R HN 0.284 8.554 8.270 -0.000 0.000 0.456 64 F N 2.339 122.323 119.950 0.056 0.000 2.388 64 F HA 0.460 4.984 4.527 -0.005 0.000 0.358 64 F C 0.281 176.120 175.800 0.065 0.000 1.122 64 F CA -0.616 57.400 58.000 0.026 0.000 1.056 64 F CB 1.232 40.206 39.000 -0.043 0.000 1.155 64 F HN 0.055 8.355 8.300 -0.000 0.000 0.461 65 L N 4.346 125.714 121.223 0.243 0.000 2.322 65 L HA 0.437 4.772 4.340 -0.008 0.000 0.281 65 L C -0.980 176.017 176.870 0.212 0.000 1.014 65 L CA -0.799 54.159 54.840 0.198 0.000 0.815 65 L CB 2.036 44.217 42.059 0.202 0.000 1.247 65 L HN 0.534 8.764 8.230 -0.000 0.000 0.421 66 F N 4.021 123.980 119.950 0.016 0.000 2.388 66 F HA 0.191 4.712 4.527 -0.010 0.000 0.358 66 F C 0.791 176.589 175.800 -0.004 0.000 1.122 66 F CA -0.538 57.460 58.000 -0.003 0.000 1.056 66 F CB 0.635 39.607 39.000 -0.047 0.000 1.155 66 F HN 0.708 9.008 8.300 -0.000 0.000 0.461 67 E N 4.016 123.842 120.200 -0.624 0.000 2.024 67 E HA -0.271 4.074 4.350 -0.008 0.000 0.171 67 E C 0.909 177.387 176.600 -0.204 0.000 1.417 67 E CA 0.585 56.722 56.400 -0.439 0.000 0.650 67 E CB -1.877 27.460 29.700 -0.604 0.000 1.044 67 E HN 1.268 9.628 8.360 -0.000 0.000 0.308 68 G N 0.322 109.062 108.800 -0.099 0.000 2.358 68 G HA2 -0.396 3.559 3.960 -0.008 0.000 0.224 68 G HA3 -0.396 3.559 3.960 -0.008 0.000 0.224 68 G C 0.261 175.141 174.900 -0.033 0.000 1.073 68 G CA 0.249 45.309 45.100 -0.067 0.000 0.635 68 G HN 0.610 8.900 8.290 -0.000 0.000 0.509 69 Q N 1.314 121.109 119.800 -0.009 0.000 2.286 69 Q HA 0.600 4.935 4.340 -0.008 0.000 0.267 69 Q C 0.525 176.540 176.000 0.025 0.000 1.028 69 Q CA -0.355 55.454 55.803 0.010 0.000 0.901 69 Q CB 0.729 29.474 28.738 0.012 0.000 1.183 69 Q HN 0.508 8.778 8.270 -0.000 0.000 0.392 70 R N 4.321 124.844 120.500 0.038 0.000 2.404 70 R HA 0.155 4.490 4.340 -0.008 0.000 0.315 70 R C -0.781 175.579 176.300 0.100 0.000 1.032 70 R CA 0.293 56.440 56.100 0.078 0.000 0.992 70 R CB -0.352 29.995 30.300 0.079 0.000 0.959 70 R HN 0.742 9.012 8.270 -0.000 0.000 0.428 71 I N 4.956 125.598 120.570 0.120 0.000 2.363 71 I HA 0.228 4.393 4.170 -0.008 0.000 0.292 71 I C 0.604 176.867 176.117 0.242 0.000 1.075 71 I CA -0.189 61.194 61.300 0.137 0.000 1.333 71 I CB 1.004 39.053 38.000 0.082 0.000 1.415 71 I HN 0.715 8.925 8.210 -0.000 0.000 0.502 72 A N 4.507 127.572 122.820 0.407 0.000 2.252 72 A HA 0.302 4.617 4.320 -0.008 0.000 0.305 72 A C 0.793 178.399 177.584 0.038 0.000 1.097 72 A CA -0.543 51.581 52.037 0.144 0.000 0.849 72 A CB 0.472 19.489 19.000 0.028 0.000 1.142 72 A HN 0.718 8.868 8.150 -0.000 0.000 0.499 73 D N 0.460 120.827 120.400 -0.055 0.000 2.149 73 D HA -0.174 4.461 4.640 -0.008 0.000 0.194 73 D C 1.251 177.403 176.300 -0.245 0.000 1.001 73 D CA 2.150 56.072 54.000 -0.130 0.000 0.849 73 D CB -0.144 40.570 40.800 -0.144 0.000 0.939 73 D HN 0.590 8.960 8.370 -0.000 0.000 0.449 74 N N -0.380 118.135 118.700 -0.309 0.000 2.244 74 N HA -0.087 4.648 4.740 -0.008 0.000 0.183 74 N C 0.054 175.508 175.510 -0.093 0.000 1.016 74 N CA 0.409 53.206 53.050 -0.422 0.000 0.866 74 N CB -0.591 37.703 38.487 -0.322 0.000 0.980 74 N HN 0.425 8.805 8.380 -0.000 0.000 0.430 75 H N 0.165 119.221 119.070 -0.024 0.000 3.157 75 H HA 0.015 4.566 4.556 -0.008 0.000 0.299 75 H C 0.062 175.416 175.328 0.044 0.000 0.961 75 H CA 0.449 56.504 56.048 0.011 0.000 1.428 75 H CB 0.197 29.950 29.762 -0.015 0.000 1.459 75 H HN -0.007 8.273 8.280 -0.000 0.000 0.566 76 T N 6.635 121.293 114.554 0.174 0.000 2.845 76 T HA 0.045 4.390 4.350 -0.008 0.000 0.288 76 T C -1.388 173.312 174.700 0.001 0.000 0.980 76 T CA -1.607 60.535 62.100 0.070 0.000 1.071 76 T CB 1.436 70.325 68.868 0.035 0.000 0.941 76 T HN 0.486 8.726 8.240 -0.000 0.000 0.487 77 P HA -0.141 4.279 4.420 -0.000 0.000 0.218 77 P C 1.205 178.434 177.300 -0.118 0.000 1.146 77 P CA 1.202 64.221 63.100 -0.135 0.000 0.820 77 P CB 0.190 31.820 31.700 -0.117 0.000 0.778 78 K N -0.081 120.281 120.400 -0.062 0.000 2.062 78 K HA -0.115 4.200 4.320 -0.008 0.000 0.205 78 K C 1.775 178.363 176.600 -0.020 0.000 1.051 78 K CA 1.208 57.470 56.287 -0.041 0.000 0.941 78 K CB -0.286 32.198 32.500 -0.027 0.000 0.719 78 K HN 0.377 8.627 8.250 -0.000 0.000 0.440 79 E N 1.006 121.212 120.200 0.011 0.000 2.438 79 E HA -0.028 4.317 4.350 -0.008 0.000 0.192 79 E C -0.370 176.263 176.600 0.055 0.000 1.110 79 E CA 0.148 56.579 56.400 0.052 0.000 0.893 79 E CB 0.108 29.862 29.700 0.089 0.000 0.990 79 E HN -0.054 8.306 8.360 -0.000 0.000 0.490 80 L N -0.200 121.009 121.223 -0.024 0.000 2.472 80 L HA 0.409 4.744 4.340 -0.008 0.000 0.260 80 L C 0.552 177.375 176.870 -0.079 0.000 0.963 80 L CA -0.555 54.266 54.840 -0.031 0.000 0.829 80 L CB 1.937 43.967 42.059 -0.048 0.000 1.348 80 L HN 0.027 8.257 8.230 -0.000 0.000 0.408 81 G N 4.036 112.849 108.800 0.021 0.000 3.272 81 G HA2 -0.033 3.922 3.960 -0.008 0.000 0.220 81 G HA3 -0.033 3.922 3.960 -0.008 0.000 0.220 81 G C 0.590 175.488 174.900 -0.004 0.000 1.130 81 G CA -0.178 44.937 45.100 0.025 0.000 1.657 81 G HN 0.563 8.853 8.290 -0.000 0.000 0.557 82 M N 0.945 120.439 119.600 -0.176 0.000 2.290 82 M HA 0.065 4.540 4.480 -0.008 0.000 0.356 82 M C 0.462 176.718 176.300 -0.073 0.000 1.448 82 M CA 0.987 56.136 55.300 -0.253 0.000 0.993 82 M CB 0.377 32.720 32.600 -0.428 0.000 1.934 82 M HN 0.331 8.621 8.290 -0.000 0.000 0.461 83 E N 2.033 122.237 120.200 0.007 0.000 2.239 83 E HA 0.185 4.530 4.350 -0.008 0.000 0.261 83 E C -0.529 176.084 176.600 0.022 0.000 1.016 83 E CA -0.720 55.696 56.400 0.027 0.000 0.882 83 E CB 0.871 30.607 29.700 0.060 0.000 1.190 83 E HN 0.539 8.899 8.360 -0.000 0.000 0.415 84 E N 1.241 121.453 120.200 0.020 0.000 2.594 84 E HA -0.060 4.285 4.350 -0.008 0.000 0.300 84 E C 0.254 176.872 176.600 0.031 0.000 1.568 84 E CA 0.201 56.613 56.400 0.019 0.000 1.811 84 E CB 0.139 29.845 29.700 0.011 0.000 1.458 84 E HN 0.398 8.758 8.360 -0.000 0.000 0.470 85 E N 0.974 121.204 120.200 0.051 0.000 1.872 85 E HA -0.078 4.267 4.350 -0.008 0.000 0.230 85 E C -0.547 176.112 176.600 0.099 0.000 1.070 85 E CA 0.289 56.726 56.400 0.063 0.000 1.469 85 E CB -0.185 29.544 29.700 0.049 0.000 4.011 85 E HN 0.320 8.680 8.360 -0.000 0.000 0.938 86 D N 1.697 122.175 120.400 0.131 0.000 2.364 86 D HA 0.147 4.782 4.640 -0.008 0.000 0.236 86 D C 0.359 176.799 176.300 0.233 0.000 1.221 86 D CA -0.058 54.062 54.000 0.200 0.000 0.891 86 D CB 0.601 41.598 40.800 0.327 0.000 1.190 86 D HN -0.083 8.287 8.370 -0.000 0.000 0.449 87 V N 0.666 120.714 119.914 0.224 0.000 2.427 87 V HA 0.274 4.389 4.120 -0.008 0.000 0.286 87 V C 0.384 176.619 176.094 0.235 0.000 1.034 87 V CA -0.830 61.576 62.300 0.176 0.000 0.893 87 V CB 1.124 33.000 31.823 0.090 0.000 0.982 87 V HN 0.443 8.633 8.190 -0.000 0.000 0.452 88 I N 4.222 124.917 120.570 0.209 0.000 2.315 88 I HA 0.326 4.491 4.170 -0.008 0.000 0.291 88 I C 0.430 176.602 176.117 0.092 0.000 1.006 88 I CA -0.181 61.240 61.300 0.202 0.000 1.265 88 I CB 1.061 39.155 38.000 0.156 0.000 1.387 88 I HN 0.658 8.868 8.210 -0.000 0.000 0.475 89 E N 4.994 125.238 120.200 0.073 0.000 2.277 89 E HA 0.481 4.826 4.350 -0.008 0.000 0.274 89 E C -1.117 175.397 176.600 -0.144 0.000 1.022 89 E CA -0.651 55.708 56.400 -0.068 0.000 0.853 89 E CB 2.336 32.019 29.700 -0.029 0.000 1.086 89 E HN 0.259 8.619 8.360 -0.000 0.000 0.397 90 V N 3.421 123.099 119.914 -0.394 0.000 2.495 90 V HA 0.334 4.449 4.120 -0.008 0.000 0.298 90 V C -1.232 174.529 176.094 -0.554 0.000 1.031 90 V CA -0.749 61.281 62.300 -0.449 0.000 0.871 90 V CB 0.678 32.229 31.823 -0.453 0.000 0.988 90 V HN 0.568 8.758 8.190 -0.000 0.000 0.432 91 Y N 2.499 122.670 120.300 -0.214 0.000 2.425 91 Y HA 0.443 4.992 4.550 -0.002 0.000 0.344 91 Y C 0.515 176.342 175.900 -0.122 0.000 0.969 91 Y CA -1.041 56.983 58.100 -0.128 0.000 1.052 91 Y CB 1.718 40.123 38.460 -0.092 0.000 1.215 91 Y HN 0.801 9.081 8.280 -0.000 0.000 0.451 92 Q N 0.926 120.766 119.800 0.066 0.000 2.542 92 Q HA -0.178 4.157 4.340 -0.008 0.000 0.381 92 Q C -0.199 175.823 176.000 0.036 0.000 1.243 92 Q CA 0.234 56.061 55.803 0.040 0.000 1.098 92 Q CB 0.645 29.414 28.738 0.052 0.000 1.200 92 Q HN 0.732 9.002 8.270 -0.000 0.000 0.444 93 E N 1.767 121.978 120.200 0.017 0.000 2.384 93 E HA -0.046 4.299 4.350 -0.008 0.000 0.266 93 E C -0.848 175.760 176.600 0.014 0.000 1.012 93 E CA -0.060 56.349 56.400 0.015 0.000 0.901 93 E CB 0.722 30.430 29.700 0.013 0.000 0.967 93 E HN 0.569 8.929 8.360 -0.000 0.000 0.435 94 Q N 2.311 122.116 119.800 0.008 0.000 2.282 94 Q HA 0.364 4.699 4.340 -0.008 0.000 0.260 94 Q C -1.161 174.841 176.000 0.002 0.000 0.964 94 Q CA -0.472 55.334 55.803 0.004 0.000 0.880 94 Q CB 2.322 31.057 28.738 -0.004 0.000 1.286 94 Q HN 0.475 8.745 8.270 -0.000 0.000 0.445 95 T N 0.724 115.280 114.554 0.003 0.000 2.933 95 T HA 0.777 5.122 4.350 -0.008 0.000 0.305 95 T C -1.111 173.589 174.700 0.001 0.000 1.092 95 T CA -0.633 61.469 62.100 0.002 0.000 1.008 95 T CB 1.615 70.486 68.868 0.004 0.000 1.102 95 T HN 0.752 8.992 8.240 -0.000 0.000 0.469 96 G N 0.597 109.396 108.800 -0.000 0.000 2.755 96 G HA2 0.656 4.611 3.960 -0.008 0.000 0.297 96 G HA3 0.656 4.611 3.960 -0.008 0.000 0.297 96 G C -0.788 174.112 174.900 -0.001 0.000 1.441 96 G CA -0.226 44.874 45.100 -0.001 0.000 0.964 96 G HN 0.929 9.219 8.290 -0.000 0.000 0.540 97 G N 0.000 108.800 108.800 -0.001 0.000 5.446 97 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 97 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 97 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 97 G HN 0.000 8.290 8.290 -0.000 0.000 0.925