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 2jqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKNEQNGDE TKMQSLVGYV VLKDNERAIL ITDTKAPGKE DYNLSEGQLM DATA SEQUENCE NKFKNNIVIV GLSEIDNTDD LKRGEKIKVW FHTRKESNPP SATIQKYELL DATA SEQUENCE LEHHHHHH 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 4.506 4.480 0.043 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 N N -0.444 118.279 118.700 0.039 0.000 2.409 2 N HA -0.024 4.732 4.740 0.026 0.000 0.174 2 N C -0.124 175.408 175.510 0.037 0.000 1.037 2 N CA 0.737 53.807 53.050 0.033 0.000 0.898 2 N CB 0.494 39.001 38.487 0.032 0.000 1.010 2 N HN 0.228 8.635 8.380 0.045 0.000 0.445 3 K N 1.472 121.903 120.400 0.052 0.000 2.127 3 K HA 0.023 4.371 4.320 0.046 0.000 0.261 3 K C -1.185 175.445 176.600 0.049 0.000 1.129 3 K CA -0.419 55.902 56.287 0.056 0.000 0.993 3 K CB -1.168 31.381 32.500 0.082 0.000 1.410 3 K HN -0.142 8.143 8.250 0.059 0.000 0.380 4 N N 4.184 122.902 118.700 0.030 0.000 2.458 4 N HA -0.148 4.611 4.740 0.031 0.000 0.258 4 N C -0.057 175.469 175.510 0.027 0.000 1.219 4 N CA 0.228 53.292 53.050 0.024 0.000 0.902 4 N CB 0.736 39.227 38.487 0.008 0.000 1.076 4 N HN -0.261 8.132 8.380 0.022 0.000 0.455 5 E N 2.244 122.465 120.200 0.036 0.000 2.652 5 E HA -0.278 4.108 4.350 0.060 0.000 0.255 5 E C -0.097 176.518 176.600 0.025 0.000 0.952 5 E CA 0.728 57.154 56.400 0.044 0.000 0.947 5 E CB 0.481 30.209 29.700 0.047 0.000 0.912 5 E HN 0.012 8.394 8.360 0.037 0.000 0.489 6 Q N 6.679 126.499 119.800 0.033 0.000 2.409 6 Q HA -0.167 4.155 4.340 -0.030 0.000 0.240 6 Q C -1.087 174.924 176.000 0.019 0.000 1.226 6 Q CA 0.587 56.397 55.803 0.011 0.000 0.895 6 Q CB -1.077 27.694 28.738 0.056 0.000 1.491 6 Q HN 0.329 8.632 8.270 0.055 0.000 0.509 7 N N 4.945 123.644 118.700 -0.002 0.000 3.127 7 N HA 0.008 4.752 4.740 0.006 0.000 0.239 7 N C -0.947 174.559 175.510 -0.008 0.000 1.200 7 N CA 1.297 54.349 53.050 0.004 0.000 0.924 7 N CB 1.154 39.652 38.487 0.019 0.000 1.583 7 N HN -0.492 7.914 8.380 -0.017 -0.036 0.645 8 G N 1.976 110.767 108.800 -0.016 0.000 2.145 8 G HA2 -0.293 3.658 3.960 -0.016 0.000 0.176 8 G HA3 -0.293 3.658 3.960 -0.016 0.000 0.176 8 G C -1.595 173.284 174.900 -0.035 0.000 1.013 8 G CA -0.383 44.705 45.100 -0.020 0.000 0.689 8 G HN 0.107 8.388 8.290 -0.015 0.000 0.506 9 D N -0.429 119.941 120.400 -0.050 0.000 2.302 9 D HA 0.137 4.733 4.640 -0.073 0.000 0.248 9 D C 0.097 176.358 176.300 -0.065 0.000 1.094 9 D CA -0.115 53.840 54.000 -0.074 0.000 0.897 9 D CB 0.752 41.482 40.800 -0.116 0.000 1.200 9 D HN -0.219 8.123 8.370 -0.046 0.000 0.429 10 E N 2.350 122.510 120.200 -0.068 0.000 2.028 10 E HA -0.134 4.188 4.350 -0.047 0.000 0.190 10 E C 0.271 176.827 176.600 -0.072 0.000 0.984 10 E CA 1.889 58.253 56.400 -0.060 0.000 0.800 10 E CB 0.457 30.123 29.700 -0.056 0.000 0.758 10 E HN 0.350 8.666 8.360 -0.073 0.000 0.448 11 T N 2.654 117.150 114.554 -0.098 0.000 3.176 11 T HA 0.038 4.321 4.350 -0.110 0.000 0.301 11 T C -1.223 173.398 174.700 -0.131 0.000 1.115 11 T CA 0.136 62.164 62.100 -0.121 0.000 1.027 11 T CB -0.257 68.524 68.868 -0.144 0.000 1.063 11 T HN -0.171 8.008 8.240 -0.103 0.000 0.669 12 K N 7.747 128.093 120.400 -0.089 0.000 2.278 12 K HA 0.032 4.295 4.320 -0.095 0.000 0.289 12 K C -0.464 176.110 176.600 -0.043 0.000 1.080 12 K CA -0.250 55.997 56.287 -0.066 0.000 0.934 12 K CB -0.144 32.341 32.500 -0.024 0.000 1.093 12 K HN -0.077 8.131 8.250 -0.070 0.000 0.459 13 M N 4.359 123.912 119.600 -0.078 0.000 2.274 13 M HA 0.018 4.524 4.480 0.043 0.000 0.344 13 M C -0.282 176.067 176.300 0.081 0.000 1.161 13 M CA -0.288 55.014 55.300 0.003 0.000 1.126 13 M CB 1.394 33.965 32.600 -0.048 0.000 1.522 13 M HN -0.010 8.181 8.290 -0.165 0.000 0.461 14 Q N 3.643 123.412 119.800 -0.052 0.000 2.307 14 Q HA 0.067 4.337 4.340 -0.116 0.000 0.259 14 Q C -1.141 174.620 176.000 -0.399 0.000 0.998 14 Q CA -0.242 55.398 55.803 -0.272 0.000 0.923 14 Q CB 1.117 29.539 28.738 -0.527 0.000 1.196 14 Q HN 0.307 8.545 8.270 -0.053 0.000 0.416 15 S N 6.145 121.752 115.700 -0.156 0.000 2.480 15 S HA 1.032 5.590 4.470 -0.386 -0.320 0.286 15 S C -0.749 173.715 174.600 -0.225 0.000 1.180 15 S CA -1.839 56.203 58.200 -0.263 0.000 1.075 15 S CB 1.274 64.335 63.200 -0.230 0.000 0.996 15 S HN 0.258 8.535 8.310 -0.056 0.000 0.487 16 L N 5.952 127.073 121.223 -0.169 0.000 2.410 16 L HA 0.396 4.709 4.340 -0.045 0.000 0.270 16 L C -2.147 174.667 176.870 -0.092 0.000 0.983 16 L CA -0.724 54.101 54.840 -0.025 0.000 0.822 16 L CB 3.704 45.911 42.059 0.247 0.000 1.285 16 L HN 0.830 8.938 8.230 -0.203 0.000 0.409 17 V N 5.616 125.460 119.914 -0.116 0.000 2.383 17 V HA 0.657 4.842 4.120 -0.209 -0.190 0.275 17 V C -0.097 175.871 176.094 -0.209 0.000 1.036 17 V CA -0.818 61.377 62.300 -0.175 0.000 0.889 17 V CB 0.886 32.616 31.823 -0.155 0.000 0.985 17 V HN 0.368 8.505 8.190 -0.088 0.000 0.459 18 G N 5.564 114.209 108.800 -0.258 0.000 2.727 18 G HA2 0.637 4.383 3.960 -0.397 0.000 0.289 18 G HA3 0.637 4.538 3.960 -0.156 -0.034 0.289 18 G C -2.960 171.719 174.900 -0.368 0.000 1.418 18 G CA -0.267 44.652 45.100 -0.302 0.000 0.818 18 G HN 0.452 8.598 8.290 -0.241 0.000 0.486 19 Y N -2.485 117.781 120.300 -0.058 0.000 2.330 19 Y HA 0.378 5.029 4.550 -0.040 -0.125 0.336 19 Y C 0.097 175.962 175.900 -0.059 0.000 1.036 19 Y CA -0.846 57.221 58.100 -0.055 0.000 1.125 19 Y CB 2.309 40.728 38.460 -0.068 0.000 1.194 19 Y HN 0.458 8.611 8.280 -0.036 0.105 0.469 20 V N 4.855 124.841 119.914 0.120 0.000 2.372 20 V HA -0.054 4.091 4.120 0.042 0.000 0.261 20 V C 0.092 176.243 176.094 0.095 0.000 1.055 20 V CA 0.809 63.153 62.300 0.073 0.000 0.930 20 V CB -0.755 31.102 31.823 0.056 0.000 1.031 20 V HN 0.937 9.089 8.190 0.133 0.117 0.479 21 V N 5.491 125.418 119.914 0.022 0.000 2.922 21 V HA 0.275 4.468 4.120 0.122 0.000 0.242 21 V C -0.767 175.339 176.094 0.019 0.000 1.094 21 V CA 0.555 62.837 62.300 -0.030 0.000 1.106 21 V CB 1.148 32.790 31.823 -0.301 0.000 0.799 21 V HN 0.078 8.262 8.190 -0.011 0.000 0.474 22 L N -0.077 121.148 121.223 0.004 0.000 2.401 22 L HA 0.322 4.691 4.340 0.049 0.000 0.266 22 L C -1.895 174.992 176.870 0.029 0.000 0.991 22 L CA -0.587 54.267 54.840 0.022 0.000 0.818 22 L CB 3.367 45.425 42.059 -0.001 0.000 1.321 22 L HN -0.674 7.549 8.230 -0.012 0.000 0.413 23 K N 2.555 122.978 120.400 0.038 0.000 2.513 23 K HA 0.177 4.518 4.320 0.035 0.000 0.251 23 K C -1.825 174.795 176.600 0.032 0.000 0.939 23 K CA -0.514 55.796 56.287 0.039 0.000 0.793 23 K CB 2.435 34.965 32.500 0.050 0.000 1.241 23 K HN 0.304 8.579 8.250 0.041 0.000 0.431 24 D N 6.097 126.513 120.400 0.026 0.000 2.602 24 D HA 0.203 4.857 4.640 0.023 0.000 0.228 24 D C -1.094 175.220 176.300 0.023 0.000 1.202 24 D CA -0.429 53.584 54.000 0.022 0.000 1.084 24 D CB 1.540 42.349 40.800 0.014 0.000 1.204 24 D HN 0.334 8.719 8.370 0.025 0.000 0.629 25 N N -1.337 117.373 118.700 0.016 0.000 2.513 25 N HA -0.085 4.667 4.740 0.021 0.000 0.196 25 N C 0.576 176.089 175.510 0.006 0.000 1.041 25 N CA 2.111 55.169 53.050 0.014 0.000 0.916 25 N CB 1.397 39.891 38.487 0.012 0.000 1.172 25 N HN 0.019 8.407 8.380 0.013 0.000 0.444 26 E N -2.485 117.716 120.200 0.001 0.000 2.474 26 E HA -0.083 4.260 4.350 -0.012 0.000 0.194 26 E C -0.338 176.256 176.600 -0.010 0.000 1.041 26 E CA 0.614 57.010 56.400 -0.007 0.000 0.874 26 E CB 0.512 30.208 29.700 -0.006 0.000 0.914 26 E HN 0.134 8.496 8.360 0.003 0.000 0.498 27 R N -3.569 116.929 120.500 -0.003 0.000 2.710 27 R HA 0.678 5.189 4.340 -0.011 -0.177 0.270 27 R C -2.612 173.691 176.300 0.005 0.000 1.021 27 R CA -1.039 55.058 56.100 -0.005 0.000 0.889 27 R CB 5.011 35.306 30.300 -0.008 0.000 1.243 27 R HN -0.508 7.704 8.270 0.002 0.060 0.464 28 A N -0.348 122.475 122.820 0.005 0.000 2.515 28 A HA 0.493 4.885 4.320 0.016 -0.062 0.298 28 A C -2.749 174.835 177.584 -0.000 0.000 1.059 28 A CA -1.300 50.745 52.037 0.014 0.000 0.698 28 A CB 3.988 23.010 19.000 0.036 0.000 1.289 28 A HN 0.654 8.802 8.150 -0.004 0.000 0.404 29 I N 1.256 121.824 120.570 -0.003 0.000 2.330 29 I HA 0.195 4.352 4.170 -0.022 0.000 0.289 29 I C -1.552 174.548 176.117 -0.027 0.000 1.001 29 I CA -0.406 60.883 61.300 -0.019 0.000 1.193 29 I CB 0.658 38.645 38.000 -0.022 0.000 1.345 29 I HN 0.587 8.683 8.210 0.005 0.117 0.461 30 L N 5.696 126.901 121.223 -0.031 0.000 2.333 30 L HA 0.949 5.457 4.340 -0.020 -0.180 0.269 30 L C -0.924 175.921 176.870 -0.041 0.000 1.010 30 L CA -2.290 52.533 54.840 -0.028 0.000 0.818 30 L CB 3.887 45.934 42.059 -0.019 0.000 1.306 30 L HN 0.832 9.042 8.230 -0.034 0.000 0.430 31 I N 1.071 121.625 120.570 -0.027 0.000 2.312 31 I HA 0.338 4.617 4.170 -0.028 -0.125 0.290 31 I C 0.670 176.801 176.117 0.024 0.000 1.008 31 I CA -0.637 60.656 61.300 -0.013 0.000 1.226 31 I CB 1.163 39.131 38.000 -0.053 0.000 1.371 31 I HN 0.812 8.920 8.210 0.006 0.106 0.468 32 T N 4.635 119.196 114.554 0.012 0.000 3.148 32 T HA -0.035 4.295 4.350 -0.033 0.000 0.253 32 T C -0.111 174.599 174.700 0.016 0.000 1.134 32 T CA 0.423 62.523 62.100 -0.001 0.000 1.051 32 T CB 0.160 69.034 68.868 0.010 0.000 0.959 32 T HN 0.489 8.738 8.240 0.015 0.000 0.525 33 D N 0.003 120.443 120.400 0.066 0.000 2.539 33 D HA 0.098 4.776 4.640 0.064 0.000 0.276 33 D C -0.175 176.229 176.300 0.173 0.000 1.206 33 D CA -0.964 53.095 54.000 0.098 0.000 1.081 33 D CB 2.679 43.550 40.800 0.118 0.000 1.142 33 D HN -0.496 7.842 8.370 0.081 0.081 0.595 34 T N -5.285 109.389 114.554 0.201 0.000 3.054 34 T HA -0.021 4.579 4.350 0.418 0.000 0.255 34 T C -0.217 174.679 174.700 0.326 0.000 1.035 34 T CA 0.336 62.623 62.100 0.312 0.000 0.941 34 T CB 0.227 69.186 68.868 0.152 0.000 1.026 34 T HN -0.061 8.265 8.240 0.145 0.000 0.533 35 K N 3.295 123.808 120.400 0.190 0.000 2.276 35 K HA -0.019 4.317 4.320 0.027 0.000 0.285 35 K C -1.289 175.212 176.600 -0.165 0.000 1.062 35 K CA -0.384 55.934 56.287 0.051 0.000 0.918 35 K CB 0.691 33.260 32.500 0.115 0.000 1.055 35 K HN -0.847 7.647 8.250 0.192 -0.129 0.477 36 A N 6.791 129.400 122.820 -0.352 0.000 2.316 36 A HA 0.395 4.236 4.320 -0.798 0.000 0.284 36 A C -1.516 175.929 177.584 -0.232 0.000 1.115 36 A CA -1.838 49.874 52.037 -0.542 0.000 0.812 36 A CB -0.464 18.191 19.000 -0.575 0.000 1.064 36 A HN 0.170 8.182 8.150 -0.231 0.000 0.489 37 P HA -0.021 4.466 4.420 0.111 0.000 0.273 37 P C -0.978 176.368 177.300 0.077 0.000 1.250 37 P CA -0.607 62.409 63.100 -0.140 0.000 0.793 37 P CB 1.136 32.497 31.700 -0.564 0.000 1.011 38 G N -0.935 107.945 108.800 0.133 0.000 2.535 38 G HA2 0.125 4.170 3.960 0.141 0.000 0.303 38 G HA3 0.125 4.156 3.960 0.118 0.000 0.303 38 G C 0.094 175.143 174.900 0.247 0.000 1.237 38 G CA -1.057 44.137 45.100 0.158 0.000 0.986 38 G HN 0.403 9.255 8.290 0.151 -0.471 0.494 39 K N -0.664 119.840 120.400 0.173 0.000 2.044 39 K HA -0.308 4.113 4.320 0.169 0.000 0.210 39 K C 1.646 178.349 176.600 0.171 0.000 1.049 39 K CA 2.767 59.147 56.287 0.155 0.000 0.927 39 K CB -0.269 32.272 32.500 0.068 0.000 0.713 39 K HN 0.350 8.670 8.250 0.115 0.000 0.443 40 E N -4.742 115.529 120.200 0.118 0.000 2.208 40 E HA -0.246 4.155 4.350 0.085 0.000 0.193 40 E C 1.254 177.912 176.600 0.097 0.000 0.988 40 E CA 2.223 58.677 56.400 0.091 0.000 0.828 40 E CB -0.289 29.445 29.700 0.057 0.000 0.763 40 E HN 0.118 8.538 8.360 0.101 0.000 0.478 41 D N -0.383 120.080 120.400 0.105 0.000 2.178 41 D HA -0.179 4.501 4.640 0.068 0.000 0.202 41 D C 2.172 178.454 176.300 -0.031 0.000 0.974 41 D CA 2.912 56.943 54.000 0.051 0.000 0.841 41 D CB -0.183 40.658 40.800 0.068 0.000 0.953 41 D HN -0.698 7.606 8.370 0.129 0.143 0.478 42 Y N -4.737 115.580 120.300 0.029 0.000 2.571 42 Y HA -0.135 4.418 4.550 0.005 0.000 0.294 42 Y C 0.568 176.477 175.900 0.015 0.000 1.141 42 Y CA 1.924 60.030 58.100 0.010 0.000 1.308 42 Y CB -0.323 38.134 38.460 -0.005 0.000 1.002 42 Y HN -0.706 7.736 8.280 0.282 0.007 0.551 43 N N -2.474 116.313 118.700 0.145 0.000 2.220 43 N HA 0.014 4.809 4.740 0.091 0.000 0.195 43 N C -0.585 174.961 175.510 0.059 0.000 1.123 43 N CA 0.399 53.504 53.050 0.091 0.000 0.874 43 N CB 1.298 39.830 38.487 0.076 0.000 0.995 43 N HN -0.490 7.754 8.380 0.140 0.219 0.498 44 L N -0.706 120.548 121.223 0.052 0.000 2.472 44 L HA -0.045 4.314 4.340 0.031 0.000 0.260 44 L C 0.143 177.031 176.870 0.029 0.000 1.209 44 L CA 0.255 55.116 54.840 0.035 0.000 0.817 44 L CB 0.861 42.941 42.059 0.034 0.000 1.106 44 L HN -0.670 7.419 8.230 0.058 0.176 0.479 45 S N 0.210 115.923 115.700 0.023 0.000 2.580 45 S HA 0.026 4.509 4.470 0.021 0.000 0.274 45 S C 1.205 175.815 174.600 0.018 0.000 1.329 45 S CA -0.030 58.181 58.200 0.019 0.000 1.036 45 S CB 1.445 64.653 63.200 0.014 0.000 0.919 45 S HN 0.042 8.715 8.310 0.020 -0.352 0.515 46 E N 4.958 125.167 120.200 0.015 0.000 2.065 46 E HA -0.375 3.981 4.350 0.010 0.000 0.201 46 E C 2.338 178.947 176.600 0.016 0.000 1.016 46 E CA 4.223 60.631 56.400 0.013 0.000 0.818 46 E CB -0.558 29.148 29.700 0.010 0.000 0.749 46 E HN 0.640 9.009 8.360 0.016 0.000 0.453 47 G N -2.283 106.524 108.800 0.012 0.000 2.442 47 G HA2 -0.242 3.725 3.960 0.010 0.000 0.219 47 G HA3 -0.242 3.722 3.960 0.007 0.000 0.219 47 G C 1.483 176.390 174.900 0.013 0.000 1.141 47 G CA 1.965 47.071 45.100 0.011 0.000 0.763 47 G HN 0.288 8.584 8.290 0.011 0.000 0.554 48 Q N 1.420 121.228 119.800 0.013 0.000 2.084 48 Q HA -0.295 4.044 4.340 -0.001 0.000 0.202 48 Q C 2.515 178.529 176.000 0.023 0.000 0.978 48 Q CA 2.673 58.481 55.803 0.009 0.000 0.844 48 Q CB -0.372 28.370 28.738 0.007 0.000 0.898 48 Q HN -0.780 7.398 8.270 0.013 0.099 0.426 49 L N 0.288 121.542 121.223 0.052 0.000 2.093 49 L HA -0.328 4.112 4.340 0.167 0.000 0.208 49 L C 1.615 178.578 176.870 0.155 0.000 1.085 49 L CA 3.120 58.039 54.840 0.131 0.000 0.755 49 L CB 0.065 42.181 42.059 0.094 0.000 0.904 49 L HN 0.090 8.344 8.230 0.039 0.000 0.435 50 M N -1.225 118.421 119.600 0.078 0.000 2.117 50 M HA -0.571 3.959 4.480 0.083 0.000 0.262 50 M C 1.975 178.302 176.300 0.046 0.000 1.065 50 M CA 4.309 59.647 55.300 0.062 0.000 1.114 50 M CB -0.193 32.424 32.600 0.028 0.000 1.361 50 M HN 0.298 8.542 8.290 0.051 0.076 0.408 51 N N -3.260 115.451 118.700 0.018 0.000 2.331 51 N HA -0.166 4.570 4.740 -0.006 0.000 0.180 51 N C 1.884 177.368 175.510 -0.043 0.000 1.019 51 N CA 2.111 55.155 53.050 -0.010 0.000 0.881 51 N CB -0.400 38.076 38.487 -0.018 0.000 0.972 51 N HN -0.113 8.199 8.380 0.019 0.080 0.435 52 K N 0.612 120.972 120.400 -0.066 0.000 2.044 52 K HA -0.063 4.131 4.320 -0.211 0.000 0.204 52 K C 1.561 177.970 176.600 -0.317 0.000 1.045 52 K CA 2.687 58.836 56.287 -0.230 0.000 0.951 52 K CB 0.695 32.998 32.500 -0.328 0.000 0.738 52 K HN -0.581 7.510 8.250 -0.012 0.152 0.443 53 F N -2.425 117.504 119.950 -0.035 0.000 2.663 53 F HA 0.113 4.624 4.527 -0.026 0.000 0.299 53 F C 0.729 176.515 175.800 -0.023 0.000 1.143 53 F CA -1.096 56.886 58.000 -0.031 0.000 1.387 53 F CB -0.711 38.265 39.000 -0.039 0.000 1.019 53 F HN 0.022 8.418 8.300 0.161 0.000 0.523 54 K N 1.150 121.595 120.400 0.075 0.000 2.218 54 K HA -0.426 3.978 4.320 0.052 -0.053 0.205 54 K C 1.114 177.738 176.600 0.041 0.000 1.046 54 K CA 2.990 59.304 56.287 0.044 0.000 0.933 54 K CB -0.328 32.176 32.500 0.007 0.000 0.728 54 K HN -0.067 8.069 8.250 0.015 0.123 0.454 55 N N -3.463 115.262 118.700 0.043 0.000 2.244 55 N HA -0.174 4.578 4.740 0.020 0.000 0.183 55 N C 1.115 176.655 175.510 0.049 0.000 1.016 55 N CA 1.963 55.034 53.050 0.036 0.000 0.866 55 N CB 0.236 38.741 38.487 0.029 0.000 0.980 55 N HN 0.057 8.414 8.380 0.039 0.046 0.430 56 N N -3.114 115.634 118.700 0.080 0.000 2.390 56 N HA 0.178 4.944 4.740 0.043 0.000 0.259 56 N C -2.527 173.019 175.510 0.060 0.000 1.395 56 N CA -0.404 52.688 53.050 0.068 0.000 0.852 56 N CB 1.948 40.486 38.487 0.086 0.000 1.371 56 N HN -0.202 8.110 8.380 0.114 0.136 0.491 57 I N 0.834 121.439 120.570 0.059 0.000 2.353 57 I HA 0.429 4.748 4.170 0.016 -0.139 0.293 57 I C -1.690 174.422 176.117 -0.009 0.000 0.992 57 I CA -1.268 60.052 61.300 0.032 0.000 1.268 57 I CB 1.574 39.612 38.000 0.063 0.000 1.387 57 I HN -0.694 7.554 8.210 0.063 0.000 0.478 58 V N 8.731 128.624 119.914 -0.034 0.000 2.577 58 V HA 0.343 4.610 4.120 -0.071 -0.189 0.303 58 V C -1.381 174.674 176.094 -0.066 0.000 1.042 58 V CA -1.342 60.916 62.300 -0.070 0.000 0.872 58 V CB 4.015 35.770 31.823 -0.115 0.000 0.998 58 V HN 0.883 9.054 8.190 -0.031 0.000 0.423 59 I N 7.996 128.526 120.570 -0.067 0.000 2.304 59 I HA 0.420 4.737 4.170 -0.040 -0.171 0.291 59 I C -0.394 175.682 176.117 -0.068 0.000 1.018 59 I CA -0.764 60.504 61.300 -0.052 0.000 1.260 59 I CB 0.722 38.699 38.000 -0.038 0.000 1.390 59 I HN 0.103 8.270 8.210 -0.071 0.000 0.475 60 V N 5.170 125.052 119.914 -0.053 0.000 2.539 60 V HA 0.867 5.159 4.120 -0.084 -0.222 0.292 60 V C -0.209 175.865 176.094 -0.034 0.000 1.045 60 V CA -2.935 59.334 62.300 -0.052 0.000 0.945 60 V CB 1.088 32.897 31.823 -0.024 0.000 0.993 60 V HN 0.693 8.862 8.190 -0.035 0.000 0.464 61 G N 3.557 112.337 108.800 -0.034 0.000 2.356 61 G HA2 0.329 4.379 3.960 -0.025 0.000 0.300 61 G HA3 0.329 4.275 3.960 -0.022 0.000 0.300 61 G C -0.800 174.079 174.900 -0.035 0.000 1.107 61 G CA -0.536 44.548 45.100 -0.027 0.000 0.960 61 G HN 0.738 8.885 8.290 -0.039 0.120 0.418 62 L N 4.760 125.958 121.223 -0.041 0.000 2.628 62 L HA 0.269 4.541 4.340 -0.114 0.000 0.229 62 L C 1.527 178.360 176.870 -0.061 0.000 1.137 62 L CA -0.364 54.432 54.840 -0.073 0.000 0.909 62 L CB -0.321 41.704 42.059 -0.057 0.000 1.137 62 L HN 0.685 8.786 8.230 -0.029 0.112 0.470 63 S N 0.572 116.249 115.700 -0.038 0.000 2.400 63 S HA -0.249 4.207 4.470 -0.023 0.000 0.232 63 S C 1.078 175.660 174.600 -0.031 0.000 1.025 63 S CA 2.780 60.964 58.200 -0.027 0.000 0.993 63 S CB -0.510 62.680 63.200 -0.016 0.000 0.808 63 S HN -0.143 8.061 8.310 -0.031 0.088 0.478 64 E N -1.205 118.972 120.200 -0.040 0.000 2.358 64 E HA -0.085 4.251 4.350 -0.024 0.000 0.195 64 E C -0.425 176.140 176.600 -0.059 0.000 1.010 64 E CA 0.391 56.769 56.400 -0.037 0.000 0.856 64 E CB 0.214 29.899 29.700 -0.025 0.000 0.795 64 E HN 0.309 8.614 8.360 -0.042 0.029 0.504 65 I N 1.070 121.581 120.570 -0.099 0.000 2.307 65 I HA -0.062 4.042 4.170 -0.110 0.000 0.289 65 I C -1.526 174.546 176.117 -0.076 0.000 1.021 65 I CA -0.283 60.935 61.300 -0.137 0.000 1.224 65 I CB 0.451 38.253 38.000 -0.331 0.000 1.376 65 I HN -0.553 7.410 8.210 -0.099 0.188 0.470 66 D N 5.420 125.798 120.400 -0.036 0.000 2.587 66 D HA 0.083 4.717 4.640 -0.010 0.000 0.233 66 D C -1.170 175.139 176.300 0.015 0.000 1.213 66 D CA -0.070 53.925 54.000 -0.008 0.000 0.827 66 D CB 0.197 40.996 40.800 -0.002 0.000 1.006 66 D HN 0.410 8.760 8.370 -0.032 0.000 0.490 67 N N -3.080 115.636 118.700 0.026 0.000 2.545 67 N HA 0.142 4.918 4.740 0.060 0.000 0.283 67 N C -0.075 175.508 175.510 0.122 0.000 1.596 67 N CA -0.624 52.469 53.050 0.072 0.000 0.862 67 N CB 0.295 38.840 38.487 0.096 0.000 1.422 67 N HN -0.123 8.157 8.380 -0.004 0.097 0.489 68 T N -1.208 113.399 114.554 0.089 0.000 3.228 68 T HA 0.014 4.517 4.350 0.255 0.000 0.261 68 T C 1.251 176.027 174.700 0.128 0.000 1.171 68 T CA 1.021 63.203 62.100 0.137 0.000 1.056 68 T CB -0.126 68.783 68.868 0.068 0.000 0.938 68 T HN 0.380 8.648 8.240 0.047 0.000 0.539 69 D N 0.244 120.703 120.400 0.098 0.000 2.317 69 D HA -0.140 4.538 4.640 0.063 0.000 0.211 69 D C 0.376 176.718 176.300 0.070 0.000 0.966 69 D CA 2.675 56.718 54.000 0.071 0.000 0.876 69 D CB -0.248 40.584 40.800 0.054 0.000 0.927 69 D HN -0.037 8.276 8.370 0.093 0.113 0.519 70 D N -4.240 116.215 120.400 0.091 0.000 2.340 70 D HA -0.043 4.622 4.640 0.041 0.000 0.220 70 D C -0.228 176.074 176.300 0.003 0.000 1.039 70 D CA 0.071 54.102 54.000 0.052 0.000 0.866 70 D CB 0.368 41.201 40.800 0.055 0.000 0.913 70 D HN -0.546 7.866 8.370 0.130 0.036 0.523 71 L N 0.636 121.897 121.223 0.064 0.000 2.315 71 L HA -0.007 4.275 4.340 -0.097 0.000 0.283 71 L C -0.963 175.922 176.870 0.025 0.000 1.089 71 L CA -0.156 54.705 54.840 0.036 0.000 0.833 71 L CB 0.532 42.714 42.059 0.205 0.000 1.170 71 L HN -0.817 7.290 8.230 0.127 0.198 0.442 72 K N 6.636 127.030 120.400 -0.011 0.000 2.183 72 K HA 0.164 4.496 4.320 0.020 0.000 0.274 72 K C -0.812 175.805 176.600 0.027 0.000 1.009 72 K CA -0.998 55.295 56.287 0.009 0.000 0.888 72 K CB 1.314 33.813 32.500 -0.001 0.000 1.078 72 K HN 0.181 8.396 8.250 -0.057 0.000 0.459 73 R N 1.903 122.430 120.500 0.044 0.000 2.404 73 R HA -0.116 4.271 4.340 0.078 0.000 0.291 73 R C 0.707 177.056 176.300 0.081 0.000 1.025 73 R CA -0.102 56.042 56.100 0.073 0.000 0.991 73 R CB 0.022 30.370 30.300 0.079 0.000 1.053 73 R HN 0.405 8.698 8.270 0.038 0.000 0.479 74 G N 2.452 111.344 108.800 0.154 0.000 2.131 74 G HA2 -0.414 3.741 3.960 0.324 0.000 0.223 74 G HA3 -0.414 3.532 3.960 -0.023 0.000 0.223 74 G C -1.116 173.839 174.900 0.092 0.000 0.990 74 G CA 0.195 45.369 45.100 0.124 0.000 0.671 74 G HN 0.930 9.215 8.290 0.192 0.120 0.521 75 E N -1.092 119.179 120.200 0.119 0.000 2.458 75 E HA 0.434 4.851 4.350 0.111 0.000 0.250 75 E C -2.200 174.488 176.600 0.146 0.000 0.883 75 E CA -2.128 54.334 56.400 0.104 0.000 0.868 75 E CB 4.271 33.993 29.700 0.038 0.000 1.593 75 E HN -0.557 7.858 8.360 0.130 0.023 0.410 76 K N 0.315 120.755 120.400 0.065 0.000 2.378 76 K HA 0.653 5.090 4.320 -0.034 -0.137 0.252 76 K C -1.492 175.022 176.600 -0.144 0.000 0.931 76 K CA -1.016 55.252 56.287 -0.031 0.000 0.794 76 K CB 2.336 34.819 32.500 -0.029 0.000 1.181 76 K HN 0.217 8.486 8.250 0.032 0.000 0.425 77 I N -1.928 118.521 120.570 -0.200 0.000 3.174 77 I HA 0.558 4.621 4.170 -0.313 -0.081 0.313 77 I C -3.036 172.912 176.117 -0.282 0.000 1.155 77 I CA -2.163 58.981 61.300 -0.260 0.000 0.977 77 I CB 4.904 42.765 38.000 -0.232 0.000 1.248 77 I HN 1.068 9.153 8.210 -0.209 0.000 0.453 78 K N 2.522 122.705 120.400 -0.363 0.000 2.507 78 K HA 0.561 4.839 4.320 -0.336 -0.160 0.253 78 K C -1.266 175.016 176.600 -0.532 0.000 0.969 78 K CA -1.444 54.581 56.287 -0.435 0.000 0.908 78 K CB 2.072 34.257 32.500 -0.525 0.000 1.127 78 K HN 0.649 8.651 8.250 -0.414 0.000 0.437 79 V N 0.623 120.336 119.914 -0.336 0.000 2.612 79 V HA 0.407 4.443 4.120 -0.139 0.000 0.301 79 V C -1.794 174.150 176.094 -0.249 0.000 1.046 79 V CA -2.207 59.992 62.300 -0.168 0.000 0.946 79 V CB 2.379 34.265 31.823 0.106 0.000 1.003 79 V HN 0.805 8.855 8.190 -0.233 0.000 0.459 80 W N 2.707 124.057 121.300 0.085 0.000 2.361 80 W HA 0.514 5.294 4.660 -0.156 -0.213 0.314 80 W C -0.784 175.777 176.519 0.070 0.000 1.041 80 W CA -1.159 56.174 57.345 -0.020 0.000 1.241 80 W CB 1.383 30.831 29.460 -0.020 0.000 1.279 80 W HN 0.029 8.349 8.180 0.232 0.000 0.436 81 F N -2.185 117.903 119.950 0.231 0.000 2.654 81 F HA 0.474 5.100 4.527 0.165 0.000 0.334 81 F C -2.123 173.802 175.800 0.207 0.000 1.078 81 F CA -2.564 55.536 58.000 0.166 0.000 0.986 81 F CB 2.060 41.112 39.000 0.088 0.000 1.362 81 F HN 0.628 8.557 8.300 -0.452 0.100 0.498 82 H N -1.152 118.127 119.070 0.348 0.000 1.801 82 H HA 0.254 4.921 4.556 0.184 0.000 0.144 82 H C -0.165 175.287 175.328 0.207 0.000 1.031 82 H CA 0.930 57.103 56.048 0.209 0.000 0.932 82 H CB 2.841 32.658 29.762 0.091 0.000 0.732 82 H HN 0.189 8.772 8.280 0.506 0.000 0.326 83 T N 4.602 119.318 114.554 0.270 0.000 2.737 83 T HA 0.171 4.573 4.350 0.087 0.000 0.296 83 T C -1.204 173.546 174.700 0.083 0.000 0.922 83 T CA 0.866 63.050 62.100 0.140 0.000 1.079 83 T CB -0.452 68.496 68.868 0.133 0.000 0.892 83 T HN 0.103 8.540 8.240 0.328 0.000 0.514 84 R N 3.545 124.058 120.500 0.022 0.000 2.771 84 R HA 0.375 4.731 4.340 -0.065 -0.054 0.274 84 R C -1.656 174.619 176.300 -0.042 0.000 0.987 84 R CA -1.596 54.477 56.100 -0.046 0.000 0.908 84 R CB 2.898 33.134 30.300 -0.107 0.000 1.213 84 R HN 0.322 8.601 8.270 0.015 0.000 0.468 85 K N 2.719 123.084 120.400 -0.059 0.000 2.507 85 K HA 0.265 4.567 4.320 -0.031 0.000 0.253 85 K C -1.373 175.196 176.600 -0.051 0.000 0.969 85 K CA -0.726 55.535 56.287 -0.043 0.000 0.908 85 K CB 2.118 34.599 32.500 -0.032 0.000 1.127 85 K HN 0.834 8.922 8.250 -0.083 0.112 0.437 86 E N 7.571 127.745 120.200 -0.042 0.000 1.941 86 E HA 0.078 4.397 4.350 -0.052 0.000 0.275 86 E C -0.862 175.721 176.600 -0.028 0.000 1.113 86 E CA 0.620 56.996 56.400 -0.040 0.000 0.878 86 E CB -0.539 29.142 29.700 -0.031 0.000 1.070 86 E HN 0.753 9.093 8.360 -0.034 0.000 0.399 87 S N 4.114 119.797 115.700 -0.029 0.000 2.526 87 S HA -0.026 4.434 4.470 -0.018 0.000 0.220 87 S C -1.047 173.542 174.600 -0.018 0.000 1.017 87 S CA -0.136 58.051 58.200 -0.021 0.000 0.930 87 S CB 0.744 63.932 63.200 -0.021 0.000 0.856 87 S HN 0.330 8.618 8.310 -0.036 0.000 0.497 88 N N 0.417 119.106 118.700 -0.020 0.000 2.422 88 N HA -0.209 4.522 4.740 -0.015 0.000 0.289 88 N C -2.602 172.901 175.510 -0.012 0.000 1.385 88 N CA -0.108 52.933 53.050 -0.014 0.000 0.639 88 N CB 0.021 38.502 38.487 -0.011 0.000 0.914 88 N HN 0.081 8.491 8.380 -0.026 -0.045 0.516 89 P HA 0.317 4.730 4.420 -0.012 0.000 0.271 89 P C -1.909 175.373 177.300 -0.029 0.000 1.218 89 P CA -1.147 61.944 63.100 -0.015 0.000 0.780 89 P CB 0.122 31.818 31.700 -0.007 0.000 0.901 90 P HA 0.085 4.666 4.420 -0.057 -0.195 0.274 90 P C -1.216 176.031 177.300 -0.088 0.000 1.237 90 P CA -0.606 62.455 63.100 -0.066 0.000 0.793 90 P CB 1.252 32.905 31.700 -0.079 0.000 0.977 91 S N -0.576 115.063 115.700 -0.102 0.000 2.542 91 S HA 0.601 5.142 4.470 -0.119 -0.143 0.293 91 S C -1.733 172.765 174.600 -0.168 0.000 1.089 91 S CA -1.896 56.235 58.200 -0.115 0.000 0.961 91 S CB 3.252 66.409 63.200 -0.071 0.000 1.062 91 S HN 0.651 8.791 8.310 -0.092 0.115 0.483 92 A N 1.595 124.289 122.820 -0.209 0.000 2.343 92 A HA 0.446 4.621 4.320 -0.240 0.000 0.308 92 A C -1.521 175.995 177.584 -0.114 0.000 1.092 92 A CA -0.962 50.908 52.037 -0.279 0.000 0.751 92 A CB 2.924 21.503 19.000 -0.701 0.000 1.203 92 A HN 0.861 8.803 8.150 -0.172 0.104 0.452 93 T N 8.297 122.836 114.554 -0.025 0.000 2.723 93 T HA 0.128 4.479 4.350 0.002 0.000 0.297 93 T C -0.916 173.845 174.700 0.102 0.000 0.925 93 T CA 0.524 62.642 62.100 0.029 0.000 1.030 93 T CB -0.103 68.787 68.868 0.037 0.000 0.905 93 T HN 0.394 8.622 8.240 -0.019 0.000 0.502 94 I N 3.101 123.717 120.570 0.077 0.000 2.354 94 I HA 0.493 4.899 4.170 0.211 -0.109 0.292 94 I C -1.436 174.706 176.117 0.042 0.000 0.989 94 I CA -1.941 59.431 61.300 0.120 0.000 1.188 94 I CB 1.611 39.683 38.000 0.121 0.000 1.342 94 I HN -0.326 7.900 8.210 0.027 0.000 0.457 95 Q N 3.554 123.399 119.800 0.074 0.000 2.319 95 Q HA 0.063 4.393 4.340 -0.017 0.000 0.209 95 Q C -0.196 175.816 176.000 0.021 0.000 0.884 95 Q CA 0.403 56.219 55.803 0.022 0.000 0.938 95 Q CB 1.324 30.079 28.738 0.029 0.000 1.098 95 Q HN 0.274 8.625 8.270 0.135 0.000 0.517 96 K N -2.813 117.652 120.400 0.109 0.000 2.557 96 K HA 0.205 4.590 4.320 0.108 0.000 0.261 96 K C -2.951 173.931 176.600 0.470 0.000 0.932 96 K CA -0.157 56.267 56.287 0.229 0.000 0.829 96 K CB 3.038 35.680 32.500 0.237 0.000 1.358 96 K HN -0.595 7.704 8.250 0.160 0.048 0.430 97 Y N 0.370 120.838 120.300 0.280 0.000 2.638 97 Y HA 0.782 5.303 4.550 -0.048 0.000 0.339 97 Y C -2.386 173.501 175.900 -0.022 0.000 1.084 97 Y CA -3.903 54.229 58.100 0.054 0.000 1.068 97 Y CB 2.807 41.242 38.460 -0.041 0.000 1.294 97 Y HN -0.069 8.609 8.280 0.664 0.000 0.480 98 E N 1.173 121.194 120.200 -0.299 0.000 2.216 98 E HA 0.300 4.523 4.350 -0.211 0.000 0.260 98 E C -1.859 174.398 176.600 -0.572 0.000 0.880 98 E CA -1.926 54.242 56.400 -0.386 0.000 0.765 98 E CB 3.216 32.652 29.700 -0.439 0.000 1.174 98 E HN 0.707 8.681 8.360 -0.454 0.113 0.417 99 L N 6.687 127.478 121.223 -0.721 0.000 2.416 99 L HA -0.110 3.856 4.340 -0.623 0.000 0.272 99 L C -1.526 174.907 176.870 -0.729 0.000 1.161 99 L CA 0.846 55.235 54.840 -0.751 0.000 0.845 99 L CB 0.779 42.388 42.059 -0.750 0.000 1.119 99 L HN 0.393 8.211 8.230 -0.685 0.000 0.464 100 L N 2.612 123.577 121.223 -0.430 0.000 2.391 100 L HA 0.311 4.466 4.340 -0.307 0.000 0.266 100 L C -1.280 175.533 176.870 -0.096 0.000 1.035 100 L CA -1.898 52.770 54.840 -0.286 0.000 0.877 100 L CB 1.787 43.672 42.059 -0.290 0.000 1.504 100 L HN -0.480 7.532 8.230 -0.364 0.000 0.503 101 L N -2.763 118.455 121.223 -0.009 0.000 2.506 101 L HA 0.222 4.602 4.340 0.066 0.000 0.257 101 L C -0.322 176.616 176.870 0.114 0.000 0.964 101 L CA -0.694 54.196 54.840 0.084 0.000 0.836 101 L CB 3.967 46.125 42.059 0.165 0.000 1.384 101 L HN 0.219 8.422 8.230 -0.045 0.000 0.410 102 E N 3.883 124.160 120.200 0.129 0.000 2.106 102 E HA -0.307 4.118 4.350 0.125 0.000 0.192 102 E C 0.248 176.943 176.600 0.159 0.000 0.984 102 E CA 2.560 59.041 56.400 0.134 0.000 0.806 102 E CB 0.101 29.870 29.700 0.115 0.000 0.750 102 E HN 0.665 9.095 8.360 0.117 0.000 0.458 103 H N -1.797 117.334 119.070 0.102 0.000 2.333 103 H HA -0.124 4.491 4.556 0.097 0.000 0.302 103 H C -0.661 174.784 175.328 0.195 0.000 1.075 103 H CA 1.874 57.994 56.048 0.120 0.000 1.348 103 H CB 0.825 30.649 29.762 0.104 0.000 1.393 103 H HN -0.203 8.227 8.280 0.278 0.017 0.509 104 H N -3.739 115.433 119.070 0.169 0.000 2.877 104 H HA 0.265 4.855 4.556 0.057 0.000 0.347 104 H C -1.131 174.261 175.328 0.105 0.000 1.042 104 H CA -0.726 55.389 56.048 0.111 0.000 1.276 104 H CB 1.467 31.322 29.762 0.156 0.000 1.681 104 H HN -0.515 7.968 8.280 0.338 0.000 0.521 105 H N 6.190 125.085 119.070 -0.291 0.000 2.384 105 H HA -0.137 4.339 4.556 -0.134 0.000 0.300 105 H C 0.185 175.328 175.328 -0.309 0.000 1.057 105 H CA 1.880 57.793 56.048 -0.224 0.000 1.370 105 H CB 0.708 30.383 29.762 -0.146 0.000 1.417 105 H HN 0.319 8.517 8.280 -0.137 0.000 0.527 106 H N 0.748 119.483 119.070 -0.560 0.000 3.330 106 H HA -0.125 4.287 4.556 -0.240 0.000 0.260 106 H C -0.748 174.345 175.328 -0.392 0.000 1.439 106 H CA 0.229 56.029 56.048 -0.413 0.000 1.540 106 H CB -1.644 27.942 29.762 -0.294 0.000 1.698 106 H HN -0.060 7.886 8.280 -0.556 0.000 0.516 107 H N 4.614 123.490 119.070 -0.324 0.000 2.928 107 H HA -0.128 4.288 4.556 -0.235 0.000 0.338 107 H C -0.968 174.279 175.328 -0.136 0.000 1.047 107 H CA 0.335 56.245 56.048 -0.230 0.000 1.435 107 H CB 1.235 30.881 29.762 -0.193 0.000 1.428 107 H HN -0.688 7.461 8.280 -0.219 0.000 0.590 108 H N 0.000 118.857 119.070 -0.356 0.000 2.539 108 H HA 0.000 4.543 4.556 -0.022 0.000 0.296 108 H CA 0.000 55.937 56.048 -0.185 0.000 1.023 108 H CB 0.000 29.670 29.762 -0.153 0.000 1.292 108 H HN 0.000 7.783 8.280 -0.828 0.000 0.496