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 1i5t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 3.986 3.960 0.044 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.122 45.100 0.036 0.000 0.502 2 D N 0.279 120.703 120.400 0.040 0.000 2.295 2 D HA 0.234 4.895 4.640 0.035 0.000 0.248 2 D C 0.946 177.279 176.300 0.054 0.000 1.154 2 D CA -0.848 53.174 54.000 0.037 0.000 0.857 2 D CB 1.803 42.615 40.800 0.021 0.000 1.117 2 D HN 0.308 9.155 8.370 0.036 -0.455 0.468 3 V N 8.055 128.011 119.914 0.070 0.000 2.469 3 V HA -0.370 3.925 4.120 0.178 -0.068 0.251 3 V C 1.015 177.117 176.094 0.013 0.000 1.064 3 V CA 2.462 64.827 62.300 0.108 0.000 1.066 3 V CB 0.346 32.254 31.823 0.142 0.000 0.667 3 V HN 0.665 8.891 8.190 0.060 0.000 0.461 4 E N -0.937 119.255 120.200 -0.013 0.000 2.047 4 E HA -0.385 3.904 4.350 -0.101 0.000 0.191 4 E C 2.083 178.642 176.600 -0.069 0.000 0.987 4 E CA 3.643 60.008 56.400 -0.058 0.000 0.799 4 E CB -0.643 29.037 29.700 -0.035 0.000 0.752 4 E HN 0.488 9.278 8.360 0.007 -0.426 0.449 5 K N -0.585 119.798 120.400 -0.029 0.000 2.044 5 K HA -0.303 3.999 4.320 -0.029 0.000 0.210 5 K C 2.394 178.980 176.600 -0.023 0.000 1.049 5 K CA 2.663 58.938 56.287 -0.020 0.000 0.927 5 K CB -0.663 31.839 32.500 0.004 0.000 0.713 5 K HN -0.019 8.373 8.250 -0.011 -0.148 0.443 6 G N -1.393 107.408 108.800 0.002 0.000 2.440 6 G HA2 -0.336 3.729 3.960 0.100 0.000 0.218 6 G HA3 -0.336 3.831 3.960 0.165 -0.108 0.218 6 G C 1.186 176.023 174.900 -0.105 0.000 1.154 6 G CA 2.031 47.169 45.100 0.063 0.000 0.767 6 G HN 0.395 8.505 8.290 0.017 0.190 0.552 7 K N 1.901 122.029 120.400 -0.454 0.000 2.026 7 K HA -0.400 2.934 4.320 -1.644 0.000 0.208 7 K C 2.145 178.569 176.600 -0.293 0.000 1.048 7 K CA 3.401 59.184 56.287 -0.840 0.000 0.929 7 K CB -0.072 31.964 32.500 -0.773 0.000 0.713 7 K HN 0.263 8.132 8.250 -0.328 0.184 0.439 8 K N -0.607 119.694 120.400 -0.165 0.000 2.032 8 K HA -0.328 3.946 4.320 -0.076 0.000 0.209 8 K C 2.548 179.125 176.600 -0.039 0.000 1.048 8 K CA 3.467 59.706 56.287 -0.080 0.000 0.927 8 K CB -0.058 32.405 32.500 -0.061 0.000 0.712 8 K HN -0.514 7.636 8.250 -0.167 0.000 0.441 9 I N -0.236 120.325 120.570 -0.015 0.000 2.208 9 I HA -0.495 3.663 4.170 -0.020 0.000 0.245 9 I C 1.880 178.021 176.117 0.038 0.000 1.097 9 I CA 4.265 65.571 61.300 0.010 0.000 1.363 9 I CB -0.087 37.935 38.000 0.038 0.000 1.051 9 I HN 0.205 8.400 8.210 -0.025 0.000 0.413 10 F N 1.109 121.023 119.950 -0.060 0.000 2.075 10 F HA -0.316 4.213 4.527 0.003 0.000 0.297 10 F C 1.848 177.621 175.800 -0.046 0.000 1.113 10 F CA 3.954 61.947 58.000 -0.011 0.000 1.218 10 F CB 0.243 39.318 39.000 0.125 0.000 0.984 10 F HN 0.157 8.385 8.300 0.178 0.179 0.472 11 V N -0.851 119.114 119.914 0.084 0.000 2.287 11 V HA -0.601 3.512 4.120 -0.012 0.000 0.248 11 V C 1.447 177.478 176.094 -0.105 0.000 1.053 11 V CA 3.830 66.120 62.300 -0.015 0.000 1.027 11 V CB -0.214 31.612 31.823 0.005 0.000 0.646 11 V HN 0.127 8.390 8.190 0.123 0.000 0.447 12 Q N -3.292 116.453 119.800 -0.092 0.000 2.123 12 Q HA -0.148 4.135 4.340 -0.095 0.000 0.199 12 Q C 1.263 177.168 176.000 -0.160 0.000 0.966 12 Q CA 2.234 57.973 55.803 -0.106 0.000 0.845 12 Q CB 0.921 29.613 28.738 -0.077 0.000 0.907 12 Q HN -0.083 8.151 8.270 -0.061 0.000 0.439 13 K N -5.266 115.008 120.400 -0.209 0.000 2.761 13 K HA 0.271 4.419 4.320 -0.287 0.000 0.196 13 K C -1.334 175.040 176.600 -0.378 0.000 1.134 13 K CA -0.310 55.802 56.287 -0.291 0.000 1.082 13 K CB -0.179 32.143 32.500 -0.297 0.000 0.768 13 K HN 0.148 8.183 8.250 -0.181 0.106 0.475 14 C N -1.909 117.101 119.300 -0.484 0.000 2.904 14 C HA 0.281 4.515 4.460 -0.377 0.000 0.524 14 C C 0.569 175.153 174.990 -0.677 0.000 1.313 14 C CA 0.648 59.300 59.018 -0.611 0.000 2.614 14 C CB 2.990 30.214 27.740 -0.860 0.000 3.335 14 C HN 0.568 8.419 8.230 -0.500 0.078 0.519 15 A N 1.542 123.791 122.820 -0.952 0.000 2.139 15 A HA -0.441 3.490 4.320 -0.649 0.000 0.221 15 A C 1.171 178.611 177.584 -0.240 0.000 1.159 15 A CA 2.848 54.528 52.037 -0.596 0.000 0.662 15 A CB -0.847 17.968 19.000 -0.308 0.000 0.796 15 A HN 0.383 7.723 8.150 -1.159 0.115 0.463 16 Q N -2.550 117.113 119.800 -0.228 0.000 2.045 16 Q HA -0.257 4.013 4.340 -0.117 0.000 0.206 16 Q C 0.996 176.917 176.000 -0.131 0.000 0.991 16 Q CA 2.965 58.678 55.803 -0.151 0.000 0.851 16 Q CB 0.182 28.826 28.738 -0.157 0.000 0.911 16 Q HN 0.443 8.452 8.270 -0.293 0.085 0.418 17 C N -7.768 111.433 119.300 -0.164 0.000 3.386 17 C HA 0.359 4.712 4.460 -0.178 0.000 0.279 17 C C -1.053 173.763 174.990 -0.291 0.000 1.508 17 C CA -2.044 56.839 59.018 -0.225 0.000 1.801 17 C CB -0.128 27.445 27.740 -0.279 0.000 2.798 17 C HN -0.552 7.570 8.230 -0.179 0.000 0.605 18 H N 0.143 119.116 119.070 -0.161 0.000 2.908 18 H HA 0.422 4.901 4.556 -0.128 0.000 0.350 18 H C -1.481 173.853 175.328 0.009 0.000 1.217 18 H CA -0.668 55.319 56.048 -0.101 0.000 1.168 18 H CB 4.516 34.228 29.762 -0.084 0.000 1.891 18 H HN -0.611 7.645 8.280 -0.040 0.000 0.566 19 T N -5.018 109.671 114.554 0.226 0.000 2.923 19 T HA 0.386 4.902 4.350 0.277 0.000 0.311 19 T C -1.334 173.447 174.700 0.135 0.000 1.183 19 T CA -1.612 60.604 62.100 0.194 0.000 1.020 19 T CB 2.372 71.298 68.868 0.097 0.000 1.165 19 T HN 0.037 8.405 8.240 0.215 0.000 0.482 20 V N -2.918 117.032 119.914 0.059 0.000 3.612 20 V HA 0.426 4.504 4.120 -0.070 0.000 0.268 20 V C -0.618 175.457 176.094 -0.032 0.000 1.365 20 V CA -0.350 61.901 62.300 -0.083 0.000 1.044 20 V CB 1.075 32.699 31.823 -0.332 0.000 0.820 20 V HN 0.418 8.666 8.190 0.096 0.000 0.444 21 E N -0.071 120.128 120.200 -0.001 0.000 2.373 21 E HA -0.046 4.303 4.350 -0.002 0.000 0.263 21 E C -0.069 176.515 176.600 -0.027 0.000 1.073 21 E CA -1.368 55.032 56.400 0.000 0.000 0.894 21 E CB 0.457 30.164 29.700 0.012 0.000 1.008 21 E HN -0.599 7.776 8.360 0.025 0.000 0.420 22 K N 2.212 122.577 120.400 -0.058 0.000 2.380 22 K HA -0.160 3.967 4.320 -0.322 0.000 0.267 22 K C 1.668 178.219 176.600 -0.083 0.000 0.990 22 K CA 1.309 57.503 56.287 -0.154 0.000 0.946 22 K CB 0.084 32.509 32.500 -0.125 0.000 0.937 22 K HN 0.442 8.680 8.250 -0.019 0.000 0.491 23 G N 2.021 110.769 108.800 -0.087 0.000 2.458 23 G HA2 -0.368 3.572 3.960 -0.033 0.000 0.237 23 G HA3 -0.368 3.577 3.960 -0.024 0.000 0.237 23 G C -0.028 174.868 174.900 -0.006 0.000 1.113 23 G CA 0.238 45.317 45.100 -0.035 0.000 0.655 23 G HN 0.498 8.705 8.290 -0.138 0.000 0.513 24 G N 4.348 113.149 108.800 0.001 0.000 2.209 24 G HA2 -0.241 3.773 3.960 0.031 0.000 0.271 24 G HA3 -0.241 3.795 3.960 0.036 -0.054 0.271 24 G C -0.409 174.521 174.900 0.049 0.000 1.111 24 G CA -0.541 44.576 45.100 0.029 0.000 1.092 24 G HN -0.338 7.835 8.290 -0.013 0.109 0.416 25 K N 4.660 125.094 120.400 0.055 0.000 2.550 25 K HA -0.307 4.073 4.320 0.100 0.000 0.280 25 K C -0.690 175.982 176.600 0.119 0.000 0.987 25 K CA 0.788 57.127 56.287 0.087 0.000 1.048 25 K CB 0.385 32.922 32.500 0.062 0.000 0.879 25 K HN -0.610 7.664 8.250 0.041 0.000 0.491 26 H N 3.770 122.864 119.070 0.040 0.000 3.157 26 H HA -0.184 4.407 4.556 0.058 0.000 0.299 26 H C -0.142 175.204 175.328 0.030 0.000 0.961 26 H CA 2.124 58.205 56.048 0.054 0.000 1.428 26 H CB -0.153 29.662 29.762 0.088 0.000 1.459 26 H HN 0.127 8.588 8.280 0.303 0.000 0.566 27 K N 5.305 125.710 120.400 0.009 0.000 2.264 27 K HA 0.271 4.604 4.320 0.022 0.000 0.272 27 K C 0.502 177.062 176.600 -0.067 0.000 1.003 27 K CA -1.153 55.117 56.287 -0.028 0.000 1.266 27 K CB 1.328 33.776 32.500 -0.087 0.000 1.820 27 K HN -0.416 7.766 8.250 -0.113 0.000 0.818 28 T N 0.486 114.951 114.554 -0.149 0.000 2.788 28 T HA -0.197 4.126 4.350 -0.044 0.000 0.268 28 T C 0.950 175.265 174.700 -0.642 0.000 1.044 28 T CA 3.106 65.073 62.100 -0.222 0.000 1.139 28 T CB 0.118 68.882 68.868 -0.175 0.000 0.867 28 T HN 0.010 8.167 8.240 -0.140 0.000 0.454 29 G N 0.614 108.967 108.800 -0.744 0.000 2.437 29 G HA2 0.394 3.649 3.960 -1.176 0.000 0.319 29 G HA3 0.394 3.354 3.960 -1.709 -0.025 0.319 29 G C -2.836 171.650 174.900 -0.691 0.000 1.158 29 G CA -2.328 42.127 45.100 -1.075 0.000 0.899 29 G HN -0.247 7.582 8.290 -0.588 0.108 0.502 30 P HA 0.028 3.659 4.420 -1.316 0.000 0.276 30 P C -1.358 175.756 177.300 -0.309 0.000 1.244 30 P CA -1.529 61.226 63.100 -0.575 0.000 0.801 30 P CB 1.278 32.958 31.700 -0.033 0.000 1.006 31 N N 0.367 118.776 118.700 -0.484 0.000 2.452 31 N HA -0.211 4.654 4.740 -0.003 -0.127 0.266 31 N C 1.350 176.887 175.510 0.044 0.000 1.209 31 N CA 0.615 53.628 53.050 -0.062 0.000 0.929 31 N CB -0.196 38.320 38.487 0.048 0.000 1.063 31 N HN 0.224 7.888 8.380 -1.195 0.000 0.472 32 L N 4.318 125.551 121.223 0.017 0.000 2.056 32 L HA -0.244 4.056 4.340 -0.066 0.000 0.207 32 L C 0.818 177.675 176.870 -0.021 0.000 1.078 32 L CA 1.465 56.266 54.840 -0.065 0.000 0.749 32 L CB 0.086 42.024 42.059 -0.203 0.000 0.901 32 L HN 0.863 9.106 8.230 0.022 0.000 0.433 33 H N 1.373 120.387 119.070 -0.093 0.000 1.637 33 H HA -0.461 4.163 4.556 -0.101 -0.129 0.314 33 H C 0.023 175.311 175.328 -0.067 0.000 0.766 33 H CA 0.574 56.580 56.048 -0.070 0.000 1.056 33 H CB -1.244 28.514 29.762 -0.007 0.000 1.475 33 H HN -0.165 8.442 8.280 0.096 -0.270 0.246 34 G N 1.217 109.845 108.800 -0.287 0.000 2.417 34 G HA2 -0.409 3.410 3.960 -0.235 0.000 0.291 34 G HA3 -0.409 3.354 3.960 -0.327 0.000 0.291 34 G C -1.376 173.423 174.900 -0.168 0.000 1.094 34 G CA 0.169 45.108 45.100 -0.268 0.000 1.146 34 G HN 0.224 8.374 8.290 -0.233 0.000 0.519 35 L N -3.204 117.885 121.223 -0.224 0.000 1.993 35 L HA -0.073 4.233 4.340 -0.056 0.000 0.206 35 L C 0.442 177.374 176.870 0.104 0.000 1.074 35 L CA 1.786 56.541 54.840 -0.142 0.000 0.746 35 L CB 0.747 42.580 42.059 -0.378 0.000 0.896 35 L HN -0.251 7.766 8.230 -0.356 0.000 0.435 36 F N -2.663 117.279 119.950 -0.013 0.000 2.571 36 F HA -0.209 4.540 4.527 0.127 -0.145 0.384 36 F C 1.427 177.251 175.800 0.039 0.000 1.058 36 F CA 0.407 58.433 58.000 0.044 0.000 1.200 36 F CB -1.600 37.402 39.000 0.004 0.000 1.077 36 F HN -0.353 7.770 8.300 -0.296 0.000 0.558 37 G N 4.927 113.880 108.800 0.254 0.000 2.238 37 G HA2 -0.353 3.666 3.960 0.098 0.000 0.217 37 G HA3 -0.353 3.668 3.960 0.103 0.000 0.217 37 G C -0.993 173.974 174.900 0.112 0.000 0.996 37 G CA -0.389 44.790 45.100 0.133 0.000 0.632 37 G HN 0.720 9.195 8.290 0.308 0.000 0.503 38 R N 0.066 120.665 120.500 0.165 0.000 2.607 38 R HA 0.265 4.649 4.340 0.073 0.000 0.261 38 R C -1.179 175.221 176.300 0.167 0.000 1.051 38 R CA -1.163 55.019 56.100 0.137 0.000 1.110 38 R CB 1.835 32.216 30.300 0.136 0.000 1.158 38 R HN 0.158 8.410 8.270 0.239 0.161 0.543 39 K N -0.163 120.275 120.400 0.064 0.000 2.109 39 K HA 0.514 4.896 4.320 -0.181 -0.170 0.243 39 K C 0.773 177.401 176.600 0.047 0.000 1.006 39 K CA -0.618 55.637 56.287 -0.053 0.000 0.917 39 K CB 1.120 33.558 32.500 -0.104 0.000 1.081 39 K HN 0.106 8.380 8.250 0.040 0.000 0.468 40 T N -1.138 113.348 114.554 -0.113 0.000 2.704 40 T HA -0.301 4.341 4.350 0.486 0.000 0.271 40 T C 0.743 175.421 174.700 -0.036 0.000 1.000 40 T CA 2.054 64.198 62.100 0.072 0.000 1.216 40 T CB -0.579 68.216 68.868 -0.122 0.000 0.961 40 T HN -0.082 7.960 8.240 -0.331 0.000 0.515 41 G N 6.262 115.037 108.800 -0.041 0.000 2.341 41 G HA2 -0.266 3.504 3.960 -0.318 0.000 0.278 41 G HA3 -0.266 3.248 3.960 -0.744 0.000 0.278 41 G C -0.690 173.630 174.900 -0.967 0.000 1.111 41 G CA 0.443 45.177 45.100 -0.609 0.000 0.982 41 G HN 0.307 8.710 8.290 0.190 0.000 0.502 42 Q N -2.177 117.431 119.800 -0.320 0.000 2.390 42 Q HA 0.044 4.270 4.340 -0.190 0.000 0.216 42 Q C -0.391 175.673 176.000 0.107 0.000 0.916 42 Q CA 0.365 56.093 55.803 -0.125 0.000 0.911 42 Q CB 1.333 30.070 28.738 -0.002 0.000 1.035 42 Q HN -0.183 8.038 8.270 -0.083 0.000 0.541 43 A N 2.050 125.007 122.820 0.228 0.000 2.540 43 A HA 0.034 4.518 4.320 0.273 0.000 0.264 43 A C -1.618 176.267 177.584 0.502 0.000 1.080 43 A CA -1.135 51.113 52.037 0.352 0.000 0.776 43 A CB -0.387 18.817 19.000 0.339 0.000 1.011 43 A HN -0.124 8.135 8.150 0.181 0.000 0.514 44 P HA 0.177 4.797 4.420 0.334 0.000 0.276 44 P C -0.120 177.231 177.300 0.086 0.000 1.253 44 P CA -0.297 62.958 63.100 0.258 0.000 0.766 44 P CB 0.225 32.020 31.700 0.157 0.000 0.845 45 G N 3.823 112.614 108.800 -0.016 0.000 4.083 45 G HA2 -0.136 3.653 3.960 -0.286 0.000 0.179 45 G HA3 -0.136 3.179 3.960 -1.076 0.000 0.179 45 G C -1.101 173.737 174.900 -0.104 0.000 2.061 45 G CA 0.072 44.965 45.100 -0.346 0.000 1.122 45 G HN -0.138 8.190 8.290 0.062 0.000 0.350 46 F N 4.879 124.917 119.950 0.146 0.000 2.506 46 F HA 0.126 4.688 4.527 0.059 0.000 0.351 46 F C -0.502 175.113 175.800 -0.310 0.000 1.136 46 F CA 0.630 58.668 58.000 0.064 0.000 1.298 46 F CB 1.597 40.711 39.000 0.190 0.000 1.145 46 F HN -0.284 8.611 8.300 0.990 0.000 0.593 47 T N 9.199 123.017 114.554 -1.228 0.000 2.738 47 T HA -0.040 3.807 4.350 -0.838 0.000 0.294 47 T C -1.117 173.181 174.700 -0.671 0.000 0.914 47 T CA 0.387 61.933 62.100 -0.925 0.000 1.052 47 T CB 0.174 68.629 68.868 -0.688 0.000 0.897 47 T HN 0.113 7.257 8.240 -1.828 0.000 0.522 48 Y N 7.864 128.175 120.300 0.018 0.000 2.321 48 Y HA -0.099 4.634 4.550 0.306 0.000 0.353 48 Y C 0.013 175.971 175.900 0.098 0.000 1.276 48 Y CA -1.108 57.085 58.100 0.155 0.000 1.545 48 Y CB 0.400 38.948 38.460 0.147 0.000 1.377 48 Y HN 0.064 7.402 8.280 -1.570 0.000 0.650 49 T N -4.308 110.423 114.554 0.295 0.000 2.945 49 T HA 0.251 4.678 4.350 0.129 0.000 0.286 49 T C 0.575 175.371 174.700 0.159 0.000 1.025 49 T CA -2.282 59.929 62.100 0.185 0.000 1.039 49 T CB 2.818 71.799 68.868 0.187 0.000 1.068 49 T HN -0.257 8.205 8.240 0.369 0.000 0.497 50 D N 4.213 124.677 120.400 0.107 0.000 2.127 50 D HA -0.459 4.227 4.640 0.078 0.000 0.190 50 D C 1.152 177.496 176.300 0.074 0.000 1.000 50 D CA 3.685 57.733 54.000 0.079 0.000 0.839 50 D CB -0.217 40.616 40.800 0.055 0.000 0.955 50 D HN 0.577 9.002 8.370 0.091 0.000 0.446 51 A N -0.995 121.872 122.820 0.078 0.000 1.884 51 A HA -0.444 3.904 4.320 0.045 0.000 0.219 51 A C 2.078 179.704 177.584 0.070 0.000 1.197 51 A CA 3.349 55.427 52.037 0.070 0.000 0.637 51 A CB -0.757 18.296 19.000 0.088 0.000 0.827 51 A HN 0.384 8.582 8.150 0.081 0.000 0.450 52 N N -2.378 116.391 118.700 0.115 0.000 2.104 52 N HA -0.366 4.435 4.740 0.102 0.000 0.190 52 N C 1.974 177.508 175.510 0.041 0.000 1.024 52 N CA 3.037 56.155 53.050 0.114 0.000 0.853 52 N CB -0.441 38.168 38.487 0.203 0.000 1.008 52 N HN -0.576 7.891 8.380 0.145 0.000 0.424 53 K N -0.378 120.055 120.400 0.054 0.000 2.097 53 K HA -0.368 3.936 4.320 -0.026 0.000 0.206 53 K C 1.849 178.436 176.600 -0.022 0.000 1.049 53 K CA 2.895 59.188 56.287 0.010 0.000 0.933 53 K CB -0.015 32.514 32.500 0.048 0.000 0.717 53 K HN -0.341 7.890 8.250 0.097 0.078 0.442 54 N N -1.240 117.454 118.700 -0.009 0.000 2.104 54 N HA -0.279 4.445 4.740 -0.027 0.000 0.190 54 N C 2.559 178.027 175.510 -0.070 0.000 1.024 54 N CA 2.754 55.787 53.050 -0.029 0.000 0.853 54 N CB -0.064 38.417 38.487 -0.011 0.000 1.008 54 N HN 0.088 8.280 8.380 0.017 0.199 0.424 55 K N -1.028 119.320 120.400 -0.087 0.000 1.991 55 K HA -0.222 3.992 4.320 -0.177 0.000 0.212 55 K C 1.146 177.622 176.600 -0.206 0.000 1.049 55 K CA 1.678 57.865 56.287 -0.166 0.000 0.932 55 K CB 0.486 32.880 32.500 -0.178 0.000 0.717 55 K HN -0.103 8.114 8.250 -0.051 0.003 0.441 56 G N -1.595 107.090 108.800 -0.191 0.000 2.166 56 G HA2 -0.386 3.480 3.960 -0.157 0.000 0.260 56 G HA3 -0.386 3.490 3.960 -0.139 0.000 0.260 56 G C -1.021 173.740 174.900 -0.232 0.000 0.986 56 G CA 0.821 45.813 45.100 -0.179 0.000 0.683 56 G HN -0.229 7.969 8.290 -0.154 0.000 0.527 57 I N -6.254 114.108 120.570 -0.347 0.000 3.156 57 I HA 0.171 4.183 4.170 -0.262 0.000 0.306 57 I C -1.567 174.297 176.117 -0.421 0.000 1.048 57 I CA -1.104 59.974 61.300 -0.371 0.000 1.207 57 I CB 1.128 38.861 38.000 -0.446 0.000 1.456 57 I HN -0.563 7.354 8.210 -0.412 0.045 0.616 58 T N 1.170 115.540 114.554 -0.307 0.000 2.837 58 T HA 0.133 4.519 4.350 -0.196 -0.153 0.285 58 T C -0.604 173.976 174.700 -0.199 0.000 0.984 58 T CA 0.396 62.369 62.100 -0.211 0.000 1.049 58 T CB 0.710 69.528 68.868 -0.083 0.000 0.947 58 T HN -0.167 7.927 8.240 -0.242 0.000 0.472 59 W N 6.602 127.919 121.300 0.027 0.000 2.287 59 W HA -0.088 4.592 4.660 0.035 0.000 0.313 59 W C -0.342 176.165 176.519 -0.019 0.000 1.267 59 W CA -0.223 57.150 57.345 0.047 0.000 1.201 59 W CB 0.413 29.958 29.460 0.141 0.000 1.196 59 W HN 0.871 9.155 8.180 0.174 0.000 0.536 60 K N 3.119 123.580 120.400 0.101 0.000 3.248 60 K HA 0.103 4.273 4.320 -0.250 0.000 0.255 60 K C -0.969 175.294 176.600 -0.562 0.000 1.395 60 K CA 0.225 56.390 56.287 -0.202 0.000 1.139 60 K CB 1.233 33.672 32.500 -0.102 0.000 2.091 60 K HN 0.571 8.940 8.250 0.199 0.000 0.408 61 E N -2.588 117.438 120.200 -0.291 0.000 3.297 61 E HA 0.079 4.222 4.350 -0.346 0.000 0.232 61 E C 1.116 177.675 176.600 -0.069 0.000 1.143 61 E CA 0.599 56.841 56.400 -0.263 0.000 1.741 61 E CB 0.732 30.272 29.700 -0.267 0.000 1.925 61 E HN 0.042 8.317 8.360 -0.143 0.000 0.924 62 E N 1.262 121.439 120.200 -0.037 0.000 2.086 62 E HA -0.375 3.973 4.350 -0.004 0.000 0.200 62 E C 2.056 178.679 176.600 0.039 0.000 1.012 62 E CA 3.818 60.221 56.400 0.006 0.000 0.812 62 E CB -0.291 29.419 29.700 0.017 0.000 0.743 62 E HN 0.317 8.640 8.360 -0.061 0.000 0.453 63 T N -2.762 111.860 114.554 0.114 0.000 2.720 63 T HA -0.277 4.213 4.350 0.234 0.000 0.268 63 T C 1.673 176.506 174.700 0.222 0.000 1.037 63 T CA 3.186 65.429 62.100 0.239 0.000 1.144 63 T CB -0.524 68.555 68.868 0.352 0.000 0.864 63 T HN 0.153 8.442 8.240 0.093 0.007 0.444 64 L N 1.539 122.920 121.223 0.264 0.000 2.095 64 L HA -0.194 4.406 4.340 0.434 0.000 0.204 64 L C 2.163 179.100 176.870 0.111 0.000 1.080 64 L CA 2.794 57.788 54.840 0.258 0.000 0.759 64 L CB -0.424 41.754 42.059 0.200 0.000 0.914 64 L HN -0.507 7.694 8.230 0.179 0.136 0.439 65 M N -1.034 118.591 119.600 0.041 0.000 2.116 65 M HA -0.543 3.946 4.480 0.015 0.000 0.255 65 M C 1.776 178.040 176.300 -0.061 0.000 1.075 65 M CA 4.570 59.869 55.300 -0.002 0.000 1.087 65 M CB -0.026 32.571 32.600 -0.005 0.000 1.340 65 M HN 0.304 8.619 8.290 0.042 0.000 0.402 66 E N -3.450 116.655 120.200 -0.159 0.000 2.086 66 E HA -0.216 4.036 4.350 -0.164 0.000 0.190 66 E C 2.241 178.596 176.600 -0.409 0.000 0.975 66 E CA 2.259 58.471 56.400 -0.314 0.000 0.813 66 E CB 0.760 30.196 29.700 -0.440 0.000 0.768 66 E HN -0.298 7.981 8.360 -0.137 -0.001 0.457 67 Y N 0.956 120.885 120.300 -0.618 0.000 2.109 67 Y HA -0.296 4.076 4.550 -0.297 0.000 0.285 67 Y C 2.274 178.126 175.900 -0.080 0.000 1.131 67 Y CA 2.792 60.718 58.100 -0.291 0.000 1.121 67 Y CB 0.034 38.563 38.460 0.115 0.000 0.987 67 Y HN -0.083 7.833 8.280 -0.297 0.186 0.495 68 L N -3.286 117.814 121.223 -0.204 0.000 2.263 68 L HA -0.465 3.613 4.340 -0.437 0.000 0.216 68 L C 1.982 178.730 176.870 -0.204 0.000 1.111 68 L CA 2.788 57.484 54.840 -0.239 0.000 0.773 68 L CB -0.845 41.214 42.059 -0.000 0.000 0.906 68 L HN 0.490 8.648 8.230 0.065 0.111 0.439 69 E N -1.469 118.637 120.200 -0.157 0.000 2.072 69 E HA -0.268 4.021 4.350 -0.102 0.000 0.190 69 E C -0.209 176.292 176.600 -0.166 0.000 0.982 69 E CA 2.605 58.929 56.400 -0.126 0.000 0.803 69 E CB 0.648 30.302 29.700 -0.077 0.000 0.755 69 E HN -0.483 7.615 8.360 -0.147 0.174 0.453 70 N N -3.367 115.236 118.700 -0.162 0.000 2.701 70 N HA 0.526 5.157 4.740 -0.182 0.000 0.258 70 N C -2.198 173.281 175.510 -0.053 0.000 1.262 70 N CA -1.629 51.350 53.050 -0.118 0.000 0.780 70 N CB 1.615 40.086 38.487 -0.027 0.000 1.380 70 N HN -0.463 7.721 8.380 -0.162 0.099 0.548 71 P HA -0.234 4.313 4.420 0.211 0.000 0.216 71 P C 0.844 178.258 177.300 0.190 0.000 1.150 71 P CA 2.297 65.410 63.100 0.021 0.000 0.837 71 P CB 0.374 31.991 31.700 -0.138 0.000 0.786 72 K N -4.343 116.104 120.400 0.078 0.000 2.147 72 K HA -0.216 4.343 4.320 0.109 -0.173 0.205 72 K C 1.775 178.446 176.600 0.117 0.000 1.049 72 K CA 2.772 59.113 56.287 0.089 0.000 0.936 72 K CB -1.017 31.505 32.500 0.036 0.000 0.722 72 K HN 0.287 8.527 8.250 -0.009 0.004 0.446 73 K N -0.491 119.992 120.400 0.138 0.000 2.062 73 K HA -0.259 4.123 4.320 0.103 0.000 0.205 73 K C 2.299 179.036 176.600 0.228 0.000 1.051 73 K CA 2.510 58.890 56.287 0.156 0.000 0.941 73 K CB -0.006 32.584 32.500 0.149 0.000 0.719 73 K HN -0.608 7.562 8.250 0.127 0.156 0.440 74 Y N -2.724 117.650 120.300 0.124 0.000 2.133 74 Y HA -0.219 4.381 4.550 0.082 0.000 0.287 74 Y C 0.727 176.690 175.900 0.106 0.000 1.134 74 Y CA 2.659 60.843 58.100 0.141 0.000 1.133 74 Y CB 1.372 40.005 38.460 0.289 0.000 0.987 74 Y HN -0.645 7.910 8.280 0.459 0.000 0.502 75 I N -3.411 117.305 120.570 0.243 0.000 2.428 75 I HA 0.313 4.524 4.170 0.068 0.000 0.279 75 I C -2.471 173.725 176.117 0.131 0.000 1.040 75 I CA -2.915 58.479 61.300 0.157 0.000 1.171 75 I CB 1.632 39.775 38.000 0.239 0.000 1.312 75 I HN 0.285 8.605 8.210 0.362 0.107 0.470 76 P HA 0.053 4.679 4.420 0.071 -0.164 0.268 76 P C -0.417 176.922 177.300 0.066 0.000 1.485 76 P CA -0.558 62.581 63.100 0.064 0.000 1.102 76 P CB -1.304 30.418 31.700 0.037 0.000 1.501 77 G N 4.892 113.740 108.800 0.079 0.000 2.756 77 G HA2 -0.171 3.827 3.960 0.064 0.000 0.151 77 G HA3 -0.171 3.828 3.960 0.065 0.000 0.151 77 G C -0.932 174.027 174.900 0.099 0.000 1.071 77 G CA -0.346 44.799 45.100 0.075 0.000 0.881 77 G HN -0.049 8.295 8.290 0.090 0.000 0.517 78 T N -2.748 111.875 114.554 0.114 0.000 2.814 78 T HA 0.231 4.679 4.350 0.163 0.000 0.284 78 T C -0.003 174.765 174.700 0.113 0.000 0.998 78 T CA -1.650 60.535 62.100 0.141 0.000 0.935 78 T CB 1.346 70.317 68.868 0.171 0.000 1.167 78 T HN -0.331 7.970 8.240 0.102 0.000 0.545 79 K N -0.018 120.457 120.400 0.125 0.000 2.234 79 K HA -0.156 4.216 4.320 0.085 0.000 0.251 79 K C -0.073 176.573 176.600 0.076 0.000 1.011 79 K CA 0.322 56.669 56.287 0.100 0.000 0.889 79 K CB 0.367 32.932 32.500 0.109 0.000 1.011 79 K HN 0.254 8.598 8.250 0.156 0.000 0.505 80 M N 0.396 120.032 119.600 0.059 0.000 2.226 80 M HA -0.232 4.261 4.480 0.022 0.000 0.261 80 M C 0.910 177.204 176.300 -0.010 0.000 1.095 80 M CA 2.907 58.225 55.300 0.029 0.000 1.100 80 M CB 0.621 33.240 32.600 0.032 0.000 1.240 80 M HN 0.091 8.419 8.290 0.063 0.000 0.444 81 I N -5.510 115.067 120.570 0.011 0.000 4.239 81 I HA 0.016 4.218 4.170 0.054 0.000 0.282 81 I C -0.577 175.627 176.117 0.145 0.000 1.112 81 I CA -0.099 61.251 61.300 0.085 0.000 1.324 81 I CB 1.323 39.392 38.000 0.114 0.000 1.786 81 I HN -0.620 7.545 8.210 -0.076 0.000 0.427 82 F N 1.319 121.252 119.950 -0.029 0.000 2.371 82 F HA 0.361 4.870 4.527 -0.029 0.000 0.329 82 F C -0.999 174.777 175.800 -0.040 0.000 1.107 82 F CA -1.483 56.495 58.000 -0.036 0.000 1.137 82 F CB -0.064 38.907 39.000 -0.047 0.000 1.214 82 F HN -0.466 8.075 8.300 0.402 0.000 0.536 83 A N 2.358 125.097 122.820 -0.135 0.000 1.858 83 A HA -0.110 4.085 4.320 -0.207 0.000 0.216 83 A C -0.611 176.679 177.584 -0.490 0.000 1.190 83 A CA 1.524 53.420 52.037 -0.236 0.000 0.617 83 A CB -0.025 18.924 19.000 -0.085 0.000 0.827 83 A HN 0.326 8.515 8.150 0.065 0.000 0.443 84 G N -7.020 101.477 108.800 -0.506 0.000 2.340 84 G HA2 0.014 3.355 3.960 -1.063 0.000 0.300 84 G HA3 0.014 3.970 3.960 -0.354 -0.209 0.300 84 G C -1.621 173.298 174.900 0.031 0.000 1.488 84 G CA -0.489 44.315 45.100 -0.494 0.000 0.878 84 G HN -0.767 7.422 8.290 -0.168 0.000 0.618 85 I N 0.967 121.641 120.570 0.173 0.000 2.455 85 I HA -0.089 4.201 4.170 0.199 0.000 0.303 85 I C 0.188 176.339 176.117 0.058 0.000 1.180 85 I CA -2.098 59.301 61.300 0.166 0.000 1.469 85 I CB -2.878 35.213 38.000 0.152 0.000 1.480 85 I HN 0.543 8.691 8.210 0.077 0.108 0.669 86 K N 8.445 128.872 120.400 0.045 0.000 2.103 86 K HA -0.365 3.954 4.320 -0.001 0.000 0.207 86 K C 0.224 176.834 176.600 0.018 0.000 1.048 86 K CA 3.088 59.385 56.287 0.017 0.000 0.930 86 K CB 0.140 32.650 32.500 0.016 0.000 0.716 86 K HN -0.362 7.902 8.250 0.069 0.027 0.444 87 K N -0.288 120.128 120.400 0.027 0.000 2.278 87 K HA -0.051 4.279 4.320 0.017 0.000 0.289 87 K C 0.318 176.932 176.600 0.024 0.000 1.080 87 K CA -0.260 56.040 56.287 0.023 0.000 0.934 87 K CB -0.235 32.279 32.500 0.023 0.000 1.093 87 K HN -0.229 8.023 8.250 0.037 0.020 0.459 88 K N 7.021 127.432 120.400 0.017 0.000 2.089 88 K HA -0.516 3.814 4.320 0.016 0.000 0.210 88 K C 1.553 178.166 176.600 0.022 0.000 1.048 88 K CA 4.596 60.893 56.287 0.016 0.000 0.926 88 K CB -0.320 32.186 32.500 0.010 0.000 0.714 88 K HN 0.308 8.566 8.250 0.013 0.000 0.448 89 T N -2.951 111.616 114.554 0.021 0.000 2.607 89 T HA -0.360 4.004 4.350 0.023 0.000 0.267 89 T C 1.738 176.457 174.700 0.033 0.000 1.049 89 T CA 4.347 66.461 62.100 0.024 0.000 1.162 89 T CB -0.472 68.407 68.868 0.018 0.000 0.863 89 T HN 0.029 8.273 8.240 0.018 0.006 0.424 90 E N 1.617 121.837 120.200 0.034 0.000 2.085 90 E HA -0.404 3.970 4.350 0.040 0.000 0.194 90 E C 2.755 179.391 176.600 0.060 0.000 0.994 90 E CA 3.189 59.615 56.400 0.042 0.000 0.801 90 E CB -0.314 29.409 29.700 0.038 0.000 0.743 90 E HN -0.468 7.821 8.360 0.029 0.088 0.453 91 R N -1.547 118.987 120.500 0.057 0.000 2.088 91 R HA -0.498 3.892 4.340 0.084 0.000 0.232 91 R C 2.397 178.739 176.300 0.070 0.000 1.136 91 R CA 4.165 60.304 56.100 0.066 0.000 0.926 91 R CB -0.087 30.242 30.300 0.048 0.000 0.837 91 R HN 0.005 8.298 8.270 0.046 0.005 0.429 92 E N -1.041 119.190 120.200 0.051 0.000 2.058 92 E HA -0.410 3.966 4.350 0.044 0.000 0.194 92 E C 2.614 179.254 176.600 0.066 0.000 0.997 92 E CA 3.177 59.605 56.400 0.048 0.000 0.801 92 E CB -0.397 29.321 29.700 0.031 0.000 0.746 92 E HN 0.038 8.422 8.360 0.041 0.000 0.450 93 D N 0.176 120.616 120.400 0.066 0.000 2.103 93 D HA -0.295 4.359 4.640 0.069 0.028 0.190 93 D C 2.405 178.778 176.300 0.121 0.000 0.997 93 D CA 3.283 57.328 54.000 0.076 0.000 0.833 93 D CB -0.298 40.535 40.800 0.055 0.000 0.961 93 D HN 0.271 8.567 8.370 0.055 0.107 0.447 94 L N 0.427 121.732 121.223 0.136 0.000 1.971 94 L HA -0.389 4.110 4.340 0.265 0.000 0.215 94 L C 1.574 178.572 176.870 0.214 0.000 1.072 94 L CA 3.343 58.306 54.840 0.207 0.000 0.758 94 L CB -0.153 42.016 42.059 0.183 0.000 0.889 94 L HN 0.069 8.253 8.230 0.107 0.110 0.433 95 I N -1.771 118.903 120.570 0.174 0.000 2.208 95 I HA -0.691 3.659 4.170 0.300 0.000 0.245 95 I C 1.591 177.825 176.117 0.196 0.000 1.097 95 I CA 4.497 65.922 61.300 0.208 0.000 1.363 95 I CB -0.590 37.486 38.000 0.127 0.000 1.051 95 I HN 0.338 8.526 8.210 0.142 0.108 0.413 96 A N 0.156 123.058 122.820 0.136 0.000 1.892 96 A HA -0.407 3.974 4.320 0.102 0.000 0.218 96 A C 1.616 179.278 177.584 0.130 0.000 1.188 96 A CA 3.223 55.330 52.037 0.116 0.000 0.631 96 A CB -0.843 18.210 19.000 0.090 0.000 0.822 96 A HN 0.321 8.435 8.150 0.118 0.107 0.447 97 Y N -0.366 119.946 120.300 0.020 0.000 2.070 97 Y HA -0.438 4.087 4.550 -0.041 0.000 0.280 97 Y C 1.693 177.540 175.900 -0.088 0.000 1.148 97 Y CA 2.025 60.100 58.100 -0.042 0.000 1.125 97 Y CB -0.313 38.107 38.460 -0.067 0.000 0.975 97 Y HN -0.336 8.019 8.280 0.242 0.070 0.492 98 L N -2.087 118.849 121.223 -0.480 0.000 2.081 98 L HA -0.608 2.954 4.340 -1.296 0.000 0.212 98 L C 2.391 178.951 176.870 -0.517 0.000 1.080 98 L CA 3.263 57.663 54.840 -0.733 0.000 0.754 98 L CB -0.789 40.987 42.059 -0.472 0.000 0.893 98 L HN 0.519 8.578 8.230 -0.107 0.106 0.433 99 K N -1.313 119.090 120.400 0.006 0.000 2.044 99 K HA -0.398 4.115 4.320 0.322 0.000 0.210 99 K C 2.464 179.030 176.600 -0.055 0.000 1.049 99 K CA 3.413 59.806 56.287 0.177 0.000 0.927 99 K CB -0.299 32.350 32.500 0.247 0.000 0.713 99 K HN 0.220 8.558 8.250 0.162 0.009 0.443 100 K N -1.251 119.090 120.400 -0.098 0.000 1.973 100 K HA -0.295 3.993 4.320 -0.053 0.000 0.212 100 K C 2.254 178.722 176.600 -0.219 0.000 1.047 100 K CA 2.578 58.804 56.287 -0.102 0.000 0.937 100 K CB -0.342 32.152 32.500 -0.010 0.000 0.721 100 K HN -0.537 7.560 8.250 -0.087 0.100 0.440 101 A N -2.365 120.180 122.820 -0.458 0.000 1.903 101 A HA -0.205 3.944 4.320 -0.286 0.000 0.219 101 A C 1.747 179.108 177.584 -0.371 0.000 1.191 101 A CA 3.003 54.728 52.037 -0.519 0.000 0.638 101 A CB -0.597 17.704 19.000 -1.166 0.000 0.823 101 A HN 0.354 8.004 8.150 -0.650 0.110 0.451 102 T N -7.613 106.681 114.554 -0.433 0.000 3.035 102 T HA -0.226 3.958 4.350 -0.277 0.000 0.268 102 T C 1.141 175.720 174.700 -0.203 0.000 1.109 102 T CA 1.666 63.562 62.100 -0.339 0.000 1.119 102 T CB 0.651 69.219 68.868 -0.499 0.000 0.900 102 T HN -0.045 7.867 8.240 -0.548 0.000 0.503 103 N N -0.510 118.095 118.700 -0.159 0.000 2.439 103 N HA 0.027 4.720 4.740 -0.078 0.000 0.176 103 N C -0.020 175.455 175.510 -0.059 0.000 1.029 103 N CA 1.043 54.041 53.050 -0.086 0.000 0.886 103 N CB 2.014 40.467 38.487 -0.056 0.000 1.057 103 N HN -0.241 7.863 8.380 -0.188 0.164 0.437 104 E N 0.000 120.158 120.200 -0.069 0.000 2.725 104 E HA 0.000 4.320 4.350 -0.050 0.000 0.291 104 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 104 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 104 E HN 0.000 8.190 8.360 -0.107 0.106 0.440