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 1mny_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 D HA 0.000 4.611 4.640 -0.049 0.000 0.175 1 D C 0.000 176.272 176.300 -0.046 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 2 K N -0.219 120.150 120.400 -0.052 0.000 2.638 2 K HA 0.139 4.432 4.320 -0.045 0.000 0.207 2 K C -0.949 175.607 176.600 -0.074 0.000 1.429 2 K CA 0.036 56.291 56.287 -0.053 0.000 0.957 2 K CB 1.227 33.700 32.500 -0.045 0.000 1.733 2 K HN -0.303 7.921 8.250 -0.044 0.000 0.474 3 D N -0.069 120.274 120.400 -0.096 0.000 2.619 3 D HA 0.197 4.765 4.640 -0.121 0.000 0.241 3 D C -1.310 174.870 176.300 -0.201 0.000 1.087 3 D CA -0.626 53.297 54.000 -0.128 0.000 0.851 3 D CB 2.644 43.382 40.800 -0.104 0.000 1.474 3 D HN -0.378 7.940 8.370 -0.086 0.000 0.478 4 V N -0.522 119.212 119.914 -0.300 0.000 2.625 4 V HA -0.244 3.576 4.120 -0.500 0.000 0.305 4 V C 0.040 175.881 176.094 -0.421 0.000 1.055 4 V CA 1.058 63.040 62.300 -0.531 0.000 1.209 4 V CB 0.419 31.614 31.823 -1.045 0.000 0.877 4 V HN 0.086 8.122 8.190 -0.258 0.000 0.489 5 K N 8.742 128.905 120.400 -0.396 0.000 2.559 5 K HA 0.230 4.325 4.320 -0.376 0.000 0.236 5 K C -1.691 174.639 176.600 -0.450 0.000 1.185 5 K CA -1.108 54.934 56.287 -0.407 0.000 1.157 5 K CB -1.291 31.027 32.500 -0.303 0.000 1.782 5 K HN 0.331 8.326 8.250 -0.424 0.000 0.419 6 Y N 1.725 121.851 120.300 -0.290 0.000 2.802 6 Y HA -0.176 4.497 4.550 -0.143 -0.209 0.351 6 Y C 0.387 176.200 175.900 -0.144 0.000 1.237 6 Y CA 0.968 58.962 58.100 -0.178 0.000 1.599 6 Y CB -1.161 37.184 38.460 -0.191 0.000 1.214 6 Y HN -0.702 7.370 8.280 -0.236 0.067 0.520 7 Y N 5.124 125.508 120.300 0.140 0.000 2.330 7 Y HA 0.243 4.847 4.550 0.090 0.000 0.336 7 Y C 0.373 176.295 175.900 0.036 0.000 1.036 7 Y CA -0.828 57.288 58.100 0.027 0.000 1.125 7 Y CB 2.435 40.753 38.460 -0.237 0.000 1.194 7 Y HN 0.398 8.803 8.280 0.209 0.000 0.469 8 T N 0.118 114.781 114.554 0.180 0.000 2.860 8 T HA -0.019 4.380 4.350 0.082 0.000 0.299 8 T C 0.364 175.100 174.700 0.059 0.000 1.045 8 T CA -0.369 61.764 62.100 0.055 0.000 1.071 8 T CB 1.256 70.075 68.868 -0.081 0.000 0.985 8 T HN 0.217 8.586 8.240 0.215 0.000 0.537 9 L N 1.454 122.693 121.223 0.027 0.000 2.201 9 L HA -0.274 4.072 4.340 0.009 0.000 0.212 9 L C 1.932 178.828 176.870 0.044 0.000 1.105 9 L CA 3.484 58.336 54.840 0.019 0.000 0.775 9 L CB -0.585 41.475 42.059 0.001 0.000 0.913 9 L HN 0.812 9.051 8.230 0.015 0.000 0.440 10 E N -2.238 117.988 120.200 0.044 0.000 2.038 10 E HA -0.459 3.924 4.350 0.055 0.000 0.195 10 E C 1.285 177.956 176.600 0.119 0.000 1.000 10 E CA 2.891 59.329 56.400 0.062 0.000 0.803 10 E CB -0.434 29.291 29.700 0.042 0.000 0.750 10 E HN 0.130 8.492 8.360 0.024 0.012 0.448 11 E N -1.583 118.709 120.200 0.153 0.000 2.012 11 E HA -0.260 4.248 4.350 0.264 0.000 0.197 11 E C 2.575 179.401 176.600 0.377 0.000 1.007 11 E CA 2.555 59.118 56.400 0.272 0.000 0.816 11 E CB -0.131 29.764 29.700 0.326 0.000 0.762 11 E HN -0.712 7.639 8.360 0.118 0.080 0.451 12 I N -3.202 117.503 120.570 0.226 0.000 2.315 12 I HA -0.424 4.029 4.170 0.473 0.000 0.251 12 I C 2.223 178.529 176.117 0.315 0.000 1.125 12 I CA 3.400 64.842 61.300 0.235 0.000 1.392 12 I CB -0.663 37.292 38.000 -0.075 0.000 1.065 12 I HN -0.620 7.641 8.210 0.085 0.000 0.424 13 Q N -0.193 119.730 119.800 0.207 0.000 2.437 13 Q HA -0.282 4.310 4.340 0.132 -0.173 0.210 13 Q C 0.852 176.946 176.000 0.157 0.000 0.972 13 Q CA 2.160 58.052 55.803 0.149 0.000 0.903 13 Q CB -0.226 28.566 28.738 0.090 0.000 0.967 13 Q HN -0.499 7.733 8.270 0.170 0.140 0.486 14 K N -4.386 116.150 120.400 0.227 0.000 2.365 14 K HA -0.061 4.280 4.320 0.036 0.000 0.197 14 K C 1.289 177.893 176.600 0.005 0.000 1.042 14 K CA -0.270 56.067 56.287 0.083 0.000 0.987 14 K CB -0.089 32.412 32.500 0.002 0.000 0.779 14 K HN -0.461 7.942 8.250 0.370 0.069 0.484 15 H N 1.728 120.784 119.070 -0.022 0.000 2.745 15 H HA 0.110 4.550 4.556 -0.194 0.000 0.235 15 H C -1.109 174.192 175.328 -0.045 0.000 1.815 15 H CA 0.673 56.651 56.048 -0.116 0.000 1.321 15 H CB -1.775 27.853 29.762 -0.222 0.000 1.716 15 H HN -0.234 8.170 8.280 0.476 0.161 0.546 16 K N -0.216 120.196 120.400 0.020 0.000 2.646 16 K HA 0.366 4.702 4.320 0.027 0.000 0.177 16 K C -0.603 175.988 176.600 -0.015 0.000 1.222 16 K CA 0.061 56.358 56.287 0.018 0.000 1.138 16 K CB 0.907 33.431 32.500 0.040 0.000 0.955 16 K HN -0.206 7.965 8.250 -0.033 0.060 0.524 17 D N -0.079 120.290 120.400 -0.051 0.000 2.216 17 D HA -0.068 4.550 4.640 -0.036 0.000 0.208 17 D C 0.107 176.380 176.300 -0.045 0.000 0.960 17 D CA 1.816 55.785 54.000 -0.052 0.000 0.861 17 D CB 0.306 41.057 40.800 -0.081 0.000 0.985 17 D HN 0.172 8.493 8.370 -0.083 0.000 0.493 18 S N -3.790 111.879 115.700 -0.052 0.000 3.798 18 S HA 0.018 4.470 4.470 -0.031 0.000 0.227 18 S C 0.387 174.966 174.600 -0.035 0.000 1.126 18 S CA 1.114 59.288 58.200 -0.043 0.000 1.030 18 S CB 0.587 63.754 63.200 -0.055 0.000 1.189 18 S HN -0.064 8.207 8.310 -0.065 0.000 0.464 19 K N -1.660 118.711 120.400 -0.048 0.000 2.889 19 K HA 0.138 4.450 4.320 -0.013 0.000 0.209 19 K C -1.269 175.310 176.600 -0.036 0.000 1.651 19 K CA 0.165 56.432 56.287 -0.033 0.000 1.170 19 K CB 1.249 33.726 32.500 -0.039 0.000 1.981 19 K HN -0.379 7.827 8.250 -0.075 0.000 0.522 20 S N 1.791 117.437 115.700 -0.090 0.000 2.509 20 S HA -0.085 4.337 4.470 -0.080 0.000 0.287 20 S C -0.697 173.863 174.600 -0.066 0.000 1.248 20 S CA 1.379 59.506 58.200 -0.123 0.000 1.089 20 S CB -0.488 62.550 63.200 -0.270 0.000 0.900 20 S HN -0.274 7.963 8.310 -0.122 0.000 0.496 21 T N 7.289 121.853 114.554 0.017 0.000 2.928 21 T HA 0.441 5.123 4.350 0.118 -0.261 0.296 21 T C -1.736 173.119 174.700 0.258 0.000 1.000 21 T CA -0.475 61.690 62.100 0.109 0.000 0.989 21 T CB 2.689 71.610 68.868 0.087 0.000 1.005 21 T HN 0.296 8.561 8.240 0.042 0.000 0.442 22 W N 5.761 127.065 121.300 0.008 0.000 2.706 22 W HA 0.683 5.476 4.660 -0.015 -0.143 0.346 22 W C -1.507 174.994 176.519 -0.030 0.000 1.071 22 W CA -2.836 54.480 57.345 -0.048 0.000 1.206 22 W CB 3.561 32.902 29.460 -0.198 0.000 1.413 22 W HN -0.064 8.329 8.180 0.354 0.000 0.542 23 V N -2.616 117.373 119.914 0.124 0.000 2.777 23 V HA 0.420 4.561 4.120 0.034 0.000 0.306 23 V C -2.181 173.916 176.094 0.005 0.000 1.112 23 V CA -1.270 61.047 62.300 0.028 0.000 0.917 23 V CB 3.264 35.068 31.823 -0.030 0.000 1.018 23 V HN 0.908 9.167 8.190 0.116 0.000 0.426 24 I N 5.203 125.760 120.570 -0.022 0.000 2.377 24 I HA 0.576 4.984 4.170 0.106 -0.174 0.293 24 I C -1.308 174.790 176.117 -0.031 0.000 0.987 24 I CA -1.735 59.576 61.300 0.019 0.000 1.185 24 I CB 2.777 40.769 38.000 -0.012 0.000 1.341 24 I HN -0.278 7.914 8.210 -0.030 0.000 0.455 25 L N 7.149 128.413 121.223 0.069 0.000 2.481 25 L HA 0.363 4.624 4.340 -0.133 0.000 0.255 25 L C -1.238 175.788 176.870 0.260 0.000 1.192 25 L CA -1.011 53.787 54.840 -0.070 0.000 0.924 25 L CB -0.062 41.505 42.059 -0.819 0.000 1.179 25 L HN 0.346 8.765 8.230 0.316 0.000 0.491 26 H N 1.667 120.831 119.070 0.156 0.000 3.101 26 H HA -0.282 4.361 4.556 0.144 0.000 0.350 26 H C -0.409 175.045 175.328 0.211 0.000 1.157 26 H CA 0.991 57.128 56.048 0.149 0.000 1.141 26 H CB -1.801 28.016 29.762 0.091 0.000 1.595 26 H HN 0.244 8.475 8.280 -0.082 0.000 0.406 27 H N -4.742 114.392 119.070 0.106 0.000 2.655 27 H HA -0.440 4.145 4.556 0.048 0.000 0.313 27 H C -1.410 173.951 175.328 0.053 0.000 1.141 27 H CA 0.883 56.977 56.048 0.077 0.000 1.138 27 H CB -1.041 28.774 29.762 0.088 0.000 1.446 27 H HN 0.514 9.050 8.280 0.427 0.000 0.415 28 K N -2.809 117.676 120.400 0.142 0.000 2.513 28 K HA 0.352 4.713 4.320 -0.119 -0.112 0.251 28 K C -1.784 174.726 176.600 -0.151 0.000 0.939 28 K CA -0.707 55.535 56.287 -0.076 0.000 0.793 28 K CB 4.184 36.587 32.500 -0.161 0.000 1.241 28 K HN -0.445 7.907 8.250 0.184 0.008 0.431 29 V N 4.958 124.691 119.914 -0.301 0.000 2.368 29 V HA -0.006 3.989 4.120 -0.208 0.000 0.266 29 V C -1.263 174.559 176.094 -0.454 0.000 1.045 29 V CA 0.205 62.303 62.300 -0.337 0.000 0.899 29 V CB 0.073 31.635 31.823 -0.434 0.000 1.006 29 V HN 0.420 8.339 8.190 -0.326 0.076 0.470 30 Y N 8.139 128.305 120.300 -0.223 0.000 2.328 30 Y HA 0.175 4.810 4.550 -0.089 -0.138 0.337 30 Y C -1.122 174.720 175.900 -0.096 0.000 1.008 30 Y CA -1.000 57.018 58.100 -0.137 0.000 1.129 30 Y CB 1.644 40.014 38.460 -0.151 0.000 1.185 30 Y HN 0.712 9.075 8.280 0.138 0.000 0.476 31 D N 2.111 122.586 120.400 0.124 0.000 2.295 31 D HA 0.139 5.035 4.640 0.427 0.000 0.248 31 D C -0.977 175.528 176.300 0.342 0.000 1.154 31 D CA -0.283 53.898 54.000 0.301 0.000 0.857 31 D CB 0.622 41.629 40.800 0.345 0.000 1.117 31 D HN 0.150 8.596 8.370 0.127 0.000 0.468 32 L N 3.913 125.326 121.223 0.316 0.000 3.168 32 L HA 0.375 4.926 4.340 0.351 0.000 0.277 32 L C 1.369 178.403 176.870 0.274 0.000 1.245 32 L CA -1.127 53.889 54.840 0.294 0.000 1.035 32 L CB -0.026 42.159 42.059 0.210 0.000 1.399 32 L HN 0.092 8.527 8.230 0.341 0.000 0.580 33 T N 2.616 117.319 114.554 0.249 0.000 2.635 33 T HA -0.358 4.070 4.350 0.130 0.000 0.267 33 T C 0.776 175.589 174.700 0.188 0.000 1.040 33 T CA 4.791 66.994 62.100 0.171 0.000 1.156 33 T CB 0.232 69.175 68.868 0.126 0.000 0.863 33 T HN -0.288 8.409 8.240 0.289 -0.284 0.430 34 K N -0.126 120.421 120.400 0.245 0.000 3.165 34 K HA 0.015 4.459 4.320 0.208 0.000 0.259 34 K C -1.861 175.014 176.600 0.460 0.000 1.282 34 K CA -0.278 56.174 56.287 0.276 0.000 1.259 34 K CB -1.472 31.170 32.500 0.236 0.000 1.546 34 K HN 0.098 8.508 8.250 0.267 0.000 0.384 35 F N -1.501 118.538 119.950 0.148 0.000 2.769 35 F HA 0.188 4.790 4.527 0.125 0.000 0.341 35 F C -1.680 174.170 175.800 0.082 0.000 1.279 35 F CA -0.707 57.354 58.000 0.102 0.000 1.037 35 F CB 1.210 40.202 39.000 -0.013 0.000 1.333 35 F HN -0.067 8.255 8.300 0.312 0.164 0.505 36 L N 0.589 121.848 121.223 0.060 0.000 1.947 36 L HA -0.191 4.139 4.340 -0.016 0.000 0.211 36 L C 1.963 178.799 176.870 -0.056 0.000 1.098 36 L CA 2.042 56.881 54.840 -0.002 0.000 0.767 36 L CB -0.854 41.222 42.059 0.028 0.000 0.891 36 L HN -0.817 7.484 8.230 0.119 0.000 0.436 37 E N -2.463 117.716 120.200 -0.035 0.000 2.204 37 E HA -0.289 4.223 4.350 -0.040 -0.186 0.194 37 E C 1.256 177.788 176.600 -0.112 0.000 0.989 37 E CA 2.554 58.924 56.400 -0.049 0.000 0.824 37 E CB -0.334 29.354 29.700 -0.020 0.000 0.756 37 E HN 0.285 8.642 8.360 -0.005 0.000 0.477 38 E N -3.864 116.249 120.200 -0.146 0.000 2.265 38 E HA -0.241 4.042 4.350 -0.113 0.000 0.196 38 E C 0.018 176.260 176.600 -0.597 0.000 0.996 38 E CA 1.256 57.522 56.400 -0.224 0.000 0.832 38 E CB 0.104 29.789 29.700 -0.025 0.000 0.756 38 E HN -0.283 8.000 8.360 -0.085 0.026 0.491 39 H N 1.495 120.001 119.070 -0.941 0.000 2.929 39 H HA 0.101 3.744 4.556 -1.521 0.000 0.317 39 H C -1.695 173.408 175.328 -0.376 0.000 1.031 39 H CA -2.112 53.373 56.048 -0.937 0.000 1.466 39 H CB 0.669 30.049 29.762 -0.637 0.000 1.482 39 H HN -0.570 7.253 8.280 -0.499 0.157 0.561 40 P HA 0.036 4.264 4.420 -0.321 0.000 0.260 40 P C -1.328 175.602 177.300 -0.617 0.000 1.651 40 P CA 0.288 63.093 63.100 -0.492 0.000 1.139 40 P CB -0.991 30.531 31.700 -0.296 0.000 1.756 41 G N 3.233 111.794 108.800 -0.398 0.000 4.073 41 G HA2 -0.037 3.842 3.960 -0.135 0.000 0.183 41 G HA3 -0.037 3.853 3.960 -0.117 0.000 0.183 41 G C -1.336 173.561 174.900 -0.004 0.000 0.873 41 G CA 0.271 45.271 45.100 -0.167 0.000 0.937 41 G HN 0.002 8.123 8.290 -0.282 0.000 0.344 42 G N 0.135 108.967 108.800 0.053 0.000 2.520 42 G HA2 -0.114 3.846 3.960 0.001 0.000 0.067 42 G HA3 -0.114 3.874 3.960 0.048 0.000 0.067 42 G C -2.622 172.313 174.900 0.059 0.000 0.977 42 G CA 1.008 46.133 45.100 0.042 0.000 1.152 42 G HN -0.715 7.628 8.290 0.088 0.000 0.479 43 E N 0.346 120.575 120.200 0.049 0.000 3.902 43 E HA 0.086 4.619 4.350 0.018 -0.172 0.247 43 E C 1.328 177.934 176.600 0.011 0.000 1.284 43 E CA 0.764 57.177 56.400 0.022 0.000 1.773 43 E CB 0.442 30.148 29.700 0.008 0.000 1.684 43 E HN 0.031 8.418 8.360 0.046 0.000 0.762 44 E N 0.932 121.140 120.200 0.014 0.000 2.171 44 E HA -0.201 4.153 4.350 0.007 0.000 0.197 44 E C 1.941 178.545 176.600 0.008 0.000 0.997 44 E CA 2.710 59.116 56.400 0.010 0.000 0.810 44 E CB -0.597 29.110 29.700 0.011 0.000 0.738 44 E HN 0.321 8.689 8.360 0.015 0.000 0.467 45 V N -4.507 115.417 119.914 0.016 0.000 2.380 45 V HA -0.385 3.749 4.120 0.023 0.000 0.251 45 V C 1.026 177.105 176.094 -0.024 0.000 1.063 45 V CA 2.835 65.145 62.300 0.016 0.000 1.055 45 V CB -0.708 31.150 31.823 0.059 0.000 0.657 45 V HN -0.384 7.802 8.190 0.030 0.022 0.455 46 L N -2.820 118.356 121.223 -0.079 0.000 2.072 46 L HA -0.221 4.053 4.340 -0.111 0.000 0.205 46 L C 2.210 179.062 176.870 -0.030 0.000 1.079 46 L CA 2.545 57.325 54.840 -0.099 0.000 0.752 46 L CB -0.460 41.511 42.059 -0.146 0.000 0.906 46 L HN -0.349 7.818 8.230 -0.073 0.019 0.436 47 R N -0.739 119.755 120.500 -0.010 0.000 2.193 47 R HA -0.405 3.948 4.340 0.021 0.000 0.229 47 R C 2.373 178.681 176.300 0.013 0.000 1.110 47 R CA 3.159 59.265 56.100 0.010 0.000 0.988 47 R CB -0.513 29.794 30.300 0.011 0.000 0.871 47 R HN -0.668 7.503 8.270 -0.016 0.090 0.458 48 E N -0.620 119.585 120.200 0.009 0.000 2.219 48 E HA -0.253 4.106 4.350 0.015 0.000 0.198 48 E C 1.175 177.784 176.600 0.016 0.000 0.998 48 E CA 2.489 58.898 56.400 0.014 0.000 0.818 48 E CB -0.257 29.453 29.700 0.017 0.000 0.741 48 E HN -0.279 7.958 8.360 0.004 0.126 0.477 49 Q N -4.119 115.689 119.800 0.014 0.000 2.144 49 Q HA 0.270 4.621 4.340 0.019 0.000 0.305 49 Q C -1.827 174.187 176.000 0.024 0.000 0.876 49 Q CA -1.448 54.365 55.803 0.015 0.000 1.130 49 Q CB 0.370 29.113 28.738 0.008 0.000 1.267 49 Q HN -0.585 7.657 8.270 0.007 0.033 0.433 50 A N -0.392 122.451 122.820 0.038 0.000 2.477 50 A HA 0.089 4.627 4.320 0.078 -0.171 0.246 50 A C 0.939 178.575 177.584 0.087 0.000 1.078 50 A CA 0.406 52.484 52.037 0.070 0.000 0.770 50 A CB 0.129 19.172 19.000 0.071 0.000 1.011 50 A HN -0.370 7.710 8.150 0.032 0.089 0.494 51 G N 2.843 111.720 108.800 0.128 0.000 2.221 51 G HA2 -0.405 3.749 3.960 0.182 0.000 0.265 51 G HA3 -0.405 3.676 3.960 0.151 -0.031 0.265 51 G C -0.813 174.131 174.900 0.073 0.000 1.041 51 G CA 0.546 45.729 45.100 0.138 0.000 0.807 51 G HN 0.490 8.875 8.290 0.158 0.000 0.502 52 G N -1.963 106.863 108.800 0.042 0.000 2.441 52 G HA2 -0.114 3.851 3.960 0.008 0.000 0.225 52 G HA3 -0.114 3.859 3.960 0.022 0.000 0.225 52 G C -2.576 172.326 174.900 0.003 0.000 1.200 52 G CA 0.162 45.273 45.100 0.018 0.000 0.947 52 G HN -0.835 7.462 8.290 0.043 0.019 0.484 53 D N 2.271 122.671 120.400 0.000 0.000 2.482 53 D HA -0.123 4.508 4.640 -0.016 0.000 0.244 53 D C -0.240 176.055 176.300 -0.009 0.000 1.242 53 D CA 1.147 55.142 54.000 -0.008 0.000 1.097 53 D CB -1.631 39.168 40.800 -0.002 0.000 1.109 53 D HN 0.183 8.556 8.370 0.005 0.000 0.510 54 A N 2.256 125.061 122.820 -0.026 0.000 2.267 54 A HA 0.243 4.563 4.320 0.001 0.000 0.213 54 A C 0.565 178.147 177.584 -0.003 0.000 1.192 54 A CA 0.714 52.736 52.037 -0.025 0.000 0.851 54 A CB 0.448 19.406 19.000 -0.070 0.000 0.881 54 A HN -0.194 7.904 8.150 -0.035 0.031 0.494 55 T N 1.627 116.158 114.554 -0.037 0.000 2.570 55 T HA -0.440 3.925 4.350 0.025 0.000 0.266 55 T C 1.605 176.334 174.700 0.048 0.000 1.071 55 T CA 4.609 66.678 62.100 -0.051 0.000 1.172 55 T CB -0.402 68.318 68.868 -0.247 0.000 0.864 55 T HN -0.433 7.726 8.240 -0.059 0.045 0.421 56 E N -0.227 119.979 120.200 0.010 0.000 2.110 56 E HA -0.246 4.132 4.350 0.047 0.000 0.193 56 E C 1.301 177.943 176.600 0.071 0.000 0.988 56 E CA 3.286 59.709 56.400 0.038 0.000 0.804 56 E CB -0.183 29.529 29.700 0.020 0.000 0.745 56 E HN 0.278 8.626 8.360 -0.020 0.000 0.458 57 N N -3.676 115.071 118.700 0.079 0.000 2.416 57 N HA -0.120 4.669 4.740 0.081 0.000 0.215 57 N C -0.628 174.987 175.510 0.174 0.000 1.208 57 N CA 1.030 54.138 53.050 0.096 0.000 0.834 57 N CB -0.612 37.916 38.487 0.068 0.000 1.072 57 N HN 0.249 8.653 8.380 0.059 0.011 0.472 58 F N -2.173 117.764 119.950 -0.022 0.000 2.157 58 F HA 0.217 4.728 4.527 -0.027 0.000 0.277 58 F C -1.413 174.360 175.800 -0.044 0.000 0.904 58 F CA 0.537 58.495 58.000 -0.070 0.000 1.121 58 F CB 1.748 40.651 39.000 -0.161 0.000 1.195 58 F HN -0.506 7.802 8.300 0.198 0.111 0.726 59 E N -0.232 119.867 120.200 -0.167 0.000 2.106 59 E HA -0.380 3.565 4.350 -0.675 0.000 0.192 59 E C 2.342 178.859 176.600 -0.138 0.000 0.984 59 E CA 3.485 59.716 56.400 -0.282 0.000 0.806 59 E CB -0.146 29.578 29.700 0.040 0.000 0.750 59 E HN -0.274 8.190 8.360 0.172 0.000 0.458 60 D N -0.160 120.220 120.400 -0.032 0.000 2.158 60 D HA -0.252 4.386 4.640 -0.003 0.000 0.197 60 D C 2.086 178.385 176.300 -0.001 0.000 0.995 60 D CA 3.035 57.034 54.000 -0.002 0.000 0.846 60 D CB 0.036 40.851 40.800 0.025 0.000 0.941 60 D HN -0.576 7.793 8.370 0.010 0.007 0.456 61 V N -2.965 116.962 119.914 0.021 0.000 2.720 61 V HA -0.276 3.870 4.120 0.044 0.000 0.256 61 V C 0.767 176.895 176.094 0.057 0.000 1.082 61 V CA 1.063 63.407 62.300 0.073 0.000 1.101 61 V CB 0.087 32.031 31.823 0.201 0.000 0.693 61 V HN -0.917 7.157 8.190 0.009 0.121 0.479 62 G N -2.046 106.760 108.800 0.009 0.000 2.314 62 G HA2 -0.424 3.541 3.960 -0.082 0.000 0.292 62 G HA3 -0.424 3.519 3.960 -0.028 0.000 0.292 62 G C 0.811 175.716 174.900 0.009 0.000 1.059 62 G CA 0.683 45.766 45.100 -0.028 0.000 0.982 62 G HN -0.340 7.732 8.290 -0.067 0.178 0.505 63 H N -0.483 118.480 119.070 -0.178 0.000 2.261 63 H HA -0.307 4.210 4.556 -0.066 0.000 0.290 63 H C 1.229 176.520 175.328 -0.061 0.000 1.081 63 H CA 2.333 58.319 56.048 -0.103 0.000 1.196 63 H CB 0.006 29.702 29.762 -0.111 0.000 1.350 63 H HN 0.334 8.733 8.280 0.198 0.000 0.498 64 S N -6.733 109.004 115.700 0.062 0.000 2.680 64 S HA 0.034 4.504 4.470 0.001 0.000 0.276 64 S C -1.632 172.979 174.600 0.018 0.000 1.189 64 S CA -0.328 57.885 58.200 0.022 0.000 0.909 64 S CB 1.062 64.277 63.200 0.024 0.000 1.227 64 S HN -0.652 7.707 8.310 0.082 0.000 0.501 65 T N -0.273 114.289 114.554 0.014 0.000 3.248 65 T HA 0.345 4.699 4.350 0.008 0.000 0.271 65 T C -0.852 173.862 174.700 0.024 0.000 1.005 65 T CA -0.198 61.909 62.100 0.012 0.000 0.902 65 T CB 0.341 69.210 68.868 0.002 0.000 1.102 65 T HN -0.252 7.996 8.240 0.013 0.000 0.548 66 D N -0.520 119.903 120.400 0.038 0.000 2.559 66 D HA 0.023 4.688 4.640 0.042 0.000 0.296 66 D C 0.873 177.214 176.300 0.069 0.000 1.118 66 D CA 1.339 55.367 54.000 0.047 0.000 0.967 66 D CB 0.860 41.684 40.800 0.040 0.000 1.607 66 D HN -0.498 7.817 8.370 0.042 0.081 0.493 67 A N -0.256 122.617 122.820 0.089 0.000 1.930 67 A HA 0.012 4.403 4.320 0.117 0.000 0.215 67 A C 1.464 179.134 177.584 0.145 0.000 1.176 67 A CA 2.497 54.611 52.037 0.128 0.000 0.632 67 A CB -0.504 18.595 19.000 0.165 0.000 0.819 67 A HN 0.181 8.379 8.150 0.080 0.000 0.445 68 R N -3.529 117.050 120.500 0.130 0.000 2.120 68 R HA -0.397 4.064 4.340 0.202 0.000 0.234 68 R C 1.220 177.597 176.300 0.128 0.000 1.123 68 R CA 3.038 59.220 56.100 0.137 0.000 0.975 68 R CB -0.878 29.447 30.300 0.041 0.000 0.866 68 R HN 0.220 8.554 8.270 0.107 0.000 0.446 69 E N 0.425 120.684 120.200 0.097 0.000 2.110 69 E HA -0.239 4.173 4.350 0.103 0.000 0.193 69 E C 2.265 178.931 176.600 0.110 0.000 0.988 69 E CA 2.944 59.400 56.400 0.095 0.000 0.804 69 E CB -0.639 29.101 29.700 0.068 0.000 0.745 69 E HN -0.506 7.889 8.360 0.083 0.015 0.458 70 L N -2.117 119.168 121.223 0.104 0.000 2.189 70 L HA -0.301 4.111 4.340 0.119 0.000 0.214 70 L C 1.830 178.793 176.870 0.154 0.000 1.097 70 L CA 2.886 57.795 54.840 0.116 0.000 0.764 70 L CB -0.454 41.663 42.059 0.098 0.000 0.900 70 L HN -0.483 7.720 8.230 0.097 0.085 0.436 71 S N -1.096 114.670 115.700 0.111 0.000 2.419 71 S HA -0.390 4.070 4.470 -0.016 0.000 0.235 71 S C 2.270 177.116 174.600 0.409 0.000 1.019 71 S CA 3.233 61.517 58.200 0.141 0.000 0.982 71 S CB -0.489 62.650 63.200 -0.102 0.000 0.789 71 S HN -0.524 7.691 8.310 0.096 0.153 0.490 72 K N 2.195 122.771 120.400 0.292 0.000 2.147 72 K HA -0.280 4.149 4.320 0.181 0.000 0.205 72 K C 2.214 178.882 176.600 0.114 0.000 1.049 72 K CA 3.195 59.595 56.287 0.187 0.000 0.936 72 K CB -0.296 32.274 32.500 0.117 0.000 0.722 72 K HN -0.040 8.306 8.250 0.223 0.038 0.446 73 T N 0.117 114.747 114.554 0.127 0.000 3.051 73 T HA -0.101 4.219 4.350 -0.049 0.000 0.269 73 T C 0.649 175.265 174.700 -0.139 0.000 1.127 73 T CA 2.670 64.754 62.100 -0.026 0.000 1.107 73 T CB -0.339 68.479 68.868 -0.083 0.000 0.898 73 T HN -0.441 7.907 8.240 0.181 0.000 0.517 74 Y N -1.974 118.322 120.300 -0.007 0.000 2.481 74 Y HA 0.139 4.684 4.550 -0.009 0.000 0.247 74 Y C -1.190 174.691 175.900 -0.032 0.000 1.151 74 Y CA -0.836 57.265 58.100 0.002 0.000 1.238 74 Y CB 0.805 39.266 38.460 0.002 0.000 1.179 74 Y HN -0.368 7.961 8.280 0.405 0.194 0.524 75 I N 0.668 121.230 120.570 -0.014 0.000 2.742 75 I HA -0.292 3.646 4.170 -0.605 -0.131 0.287 75 I C -0.284 175.728 176.117 -0.175 0.000 1.186 75 I CA 2.188 63.294 61.300 -0.323 0.000 1.417 75 I CB 0.200 37.968 38.000 -0.386 0.000 1.377 75 I HN -0.734 7.323 8.210 0.043 0.179 0.556 76 I N 7.516 127.980 120.570 -0.178 0.000 3.941 76 I HA 0.147 4.312 4.170 -0.008 0.000 0.335 76 I C -1.315 174.787 176.117 -0.026 0.000 1.402 76 I CA -1.137 60.139 61.300 -0.040 0.000 1.112 76 I CB 0.885 38.914 38.000 0.048 0.000 1.043 76 I HN 0.426 8.465 8.210 -0.285 0.000 0.395 77 G N -1.675 107.021 108.800 -0.173 0.000 2.332 77 G HA2 -0.012 3.802 3.960 -0.243 0.000 0.265 77 G HA3 -0.012 4.095 3.960 -0.050 -0.177 0.265 77 G C -2.644 172.124 174.900 -0.221 0.000 1.329 77 G CA -0.085 44.909 45.100 -0.176 0.000 0.949 77 G HN -0.884 7.181 8.290 -0.275 0.060 0.476 78 E N -2.945 117.177 120.200 -0.130 0.000 2.439 78 E HA 0.284 4.679 4.350 -0.065 -0.084 0.279 78 E C -1.419 175.269 176.600 0.147 0.000 1.077 78 E CA -1.208 55.178 56.400 -0.023 0.000 0.849 78 E CB 2.978 32.670 29.700 -0.013 0.000 1.408 78 E HN -0.294 8.017 8.360 -0.083 0.000 0.457 79 L N 0.090 121.380 121.223 0.112 0.000 2.513 79 L HA -0.150 4.342 4.340 0.049 -0.122 0.272 79 L C 0.423 177.350 176.870 0.095 0.000 1.187 79 L CA 0.399 55.271 54.840 0.054 0.000 0.895 79 L CB -0.075 41.912 42.059 -0.119 0.000 1.147 79 L HN 0.430 8.708 8.230 0.081 0.000 0.483 80 H N 6.291 125.345 119.070 -0.027 0.000 3.140 80 H HA -0.118 4.275 4.556 -0.273 0.000 0.316 80 H C -0.215 174.868 175.328 -0.408 0.000 0.986 80 H CA 1.105 57.027 56.048 -0.211 0.000 1.397 80 H CB 1.934 31.638 29.762 -0.097 0.000 1.377 80 H HN 0.015 8.324 8.280 0.203 0.092 0.585 81 P HA -0.037 4.045 4.420 -0.563 0.000 0.233 81 P C 0.490 177.570 177.300 -0.367 0.000 1.167 81 P CA 1.646 64.295 63.100 -0.751 0.000 0.770 81 P CB 0.339 31.465 31.700 -0.956 0.000 0.837 82 D N -0.173 120.097 120.400 -0.217 0.000 2.081 82 D HA -0.277 4.327 4.640 -0.060 0.000 0.194 82 D C 2.235 178.521 176.300 -0.024 0.000 0.986 82 D CA 3.211 57.202 54.000 -0.015 0.000 0.837 82 D CB -0.226 40.677 40.800 0.171 0.000 0.985 82 D HN -0.621 7.524 8.370 -0.299 0.045 0.448 83 D N -0.718 119.690 120.400 0.013 0.000 2.149 83 D HA -0.286 4.343 4.640 -0.019 0.000 0.198 83 D C 1.594 177.851 176.300 -0.071 0.000 0.990 83 D CA 3.004 56.989 54.000 -0.024 0.000 0.839 83 D CB -0.010 40.782 40.800 -0.013 0.000 0.948 83 D HN 0.020 8.454 8.370 0.106 0.000 0.460 84 R N -1.756 118.672 120.500 -0.119 0.000 2.275 84 R HA -0.042 4.202 4.340 -0.160 0.000 0.199 84 R C 1.658 177.901 176.300 -0.095 0.000 0.989 84 R CA 1.197 57.206 56.100 -0.151 0.000 1.016 84 R CB -0.089 30.084 30.300 -0.211 0.000 0.918 84 R HN -0.230 7.946 8.270 -0.132 0.015 0.473 85 S N -1.601 114.042 115.700 -0.095 0.000 2.447 85 S HA -0.166 4.277 4.470 -0.045 0.000 0.233 85 S C 0.528 175.109 174.600 -0.032 0.000 1.006 85 S CA 2.725 60.890 58.200 -0.058 0.000 0.957 85 S CB -0.001 63.160 63.200 -0.065 0.000 0.773 85 S HN -0.231 7.780 8.310 -0.114 0.230 0.507 86 K N -1.361 119.018 120.400 -0.035 0.000 2.211 86 K HA -0.012 4.300 4.320 -0.014 0.000 0.201 86 K C -0.178 176.415 176.600 -0.011 0.000 1.052 86 K CA 0.679 56.954 56.287 -0.020 0.000 0.973 86 K CB 1.090 33.578 32.500 -0.020 0.000 0.766 86 K HN -0.464 7.654 8.250 -0.049 0.102 0.466 87 I N -3.902 116.658 120.570 -0.018 0.000 2.581 87 I HA -0.203 3.976 4.170 0.016 0.000 0.285 87 I C -1.668 174.473 176.117 0.040 0.000 1.129 87 I CA 0.873 62.181 61.300 0.013 0.000 1.397 87 I CB -0.273 37.729 38.000 0.003 0.000 1.399 87 I HN -0.653 7.437 8.210 -0.041 0.096 0.537 88 A N 6.979 129.822 122.820 0.039 0.000 3.556 88 A HA -0.102 4.242 4.320 0.039 0.000 0.182 88 A C -1.543 176.055 177.584 0.024 0.000 1.301 88 A CA 0.411 52.467 52.037 0.031 0.000 1.202 88 A CB 0.343 19.353 19.000 0.018 0.000 0.862 88 A HN -0.159 8.092 8.150 0.032 -0.081 0.409 89 K N 0.590 121.000 120.400 0.016 0.000 2.419 89 K HA 0.462 4.792 4.320 0.017 0.000 0.244 89 K C -2.397 174.211 176.600 0.013 0.000 1.045 89 K CA -3.156 53.140 56.287 0.014 0.000 1.004 89 K CB 0.084 32.590 32.500 0.009 0.000 1.376 89 K HN -0.376 7.882 8.250 0.013 0.000 0.460 90 P HA 0.037 4.552 4.420 0.009 -0.089 0.267 90 P C -0.994 176.314 177.300 0.013 0.000 1.328 90 P CA -0.071 63.038 63.100 0.014 0.000 0.990 90 P CB 0.221 31.933 31.700 0.020 0.000 1.168 91 S N 6.654 122.360 115.700 0.009 0.000 2.945 91 S HA -0.213 4.261 4.470 0.006 0.000 0.344 91 S C 0.983 175.585 174.600 0.004 0.000 1.066 91 S CA 0.984 59.188 58.200 0.006 0.000 1.721 91 S CB 0.647 63.850 63.200 0.004 0.000 1.330 91 S HN -0.020 8.296 8.310 0.009 0.000 0.623 92 E N 1.950 122.153 120.200 0.004 0.000 2.147 92 E HA -0.316 4.032 4.350 -0.003 0.000 0.199 92 E C 0.549 177.148 176.600 -0.001 0.000 1.005 92 E CA 1.656 58.056 56.400 0.000 0.000 0.810 92 E CB -0.532 29.168 29.700 0.001 0.000 0.736 92 E HN 0.261 8.625 8.360 0.006 0.000 0.460 93 T N 3.738 118.292 114.554 0.001 0.000 2.792 93 T HA -0.124 4.226 4.350 0.001 0.000 0.286 93 T C -0.827 173.872 174.700 -0.001 0.000 0.970 93 T CA 1.877 63.977 62.100 0.001 0.000 1.187 93 T CB -0.250 68.619 68.868 0.002 0.000 0.915 93 T HN -0.302 7.897 8.240 0.002 0.042 0.529 94 L N 0.000 121.222 121.223 -0.001 0.000 2.949 94 L HA 0.000 4.341 4.340 0.001 0.000 0.249 94 L CA 0.000 54.840 54.840 0.000 0.000 0.813 94 L CB 0.000 42.060 42.059 0.001 0.000 0.961 94 L HN 0.000 8.229 8.230 -0.002 0.000 0.502