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 1du6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSGHIEGRHM NKQATEILNE YFYSHLSNPY PSEEAKEELA KKCGITVSQV DATA SEQUENCE SNWFGNKRIR YKKN 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 S HA 0.000 4.503 4.470 0.055 0.000 0.327 1 S C 0.000 174.679 174.600 0.132 0.000 1.055 1 S CA 0.000 58.233 58.200 0.054 0.000 1.107 1 S CB 0.000 63.221 63.200 0.036 0.000 0.593 2 S N -0.342 115.427 115.700 0.116 0.000 2.599 2 S HA 0.309 4.925 4.470 0.243 0.000 0.294 2 S C 0.392 175.110 174.600 0.196 0.000 1.094 2 S CA -1.035 57.265 58.200 0.167 0.000 0.931 2 S CB 1.337 64.581 63.200 0.075 0.000 1.093 2 S HN -0.164 8.187 8.310 0.067 0.000 0.488 3 G N 2.367 111.326 108.800 0.265 0.000 2.261 3 G HA2 -0.104 3.922 3.960 0.110 0.000 0.228 3 G HA3 -0.104 3.934 3.960 0.129 0.000 0.228 3 G C -1.069 174.010 174.900 0.299 0.000 2.090 3 G CA -0.433 44.783 45.100 0.194 0.000 1.588 3 G HN 0.488 8.909 8.290 0.219 0.000 0.520 4 H N -0.050 119.019 119.070 -0.003 0.000 4.071 4 H HA -0.292 4.262 4.556 -0.002 0.000 0.256 4 H C -0.759 174.568 175.328 -0.001 0.000 0.616 4 H CA 0.088 56.135 56.048 -0.002 0.000 0.796 4 H CB -0.080 29.680 29.762 -0.002 0.000 1.005 4 H HN -0.241 8.101 8.280 0.103 0.000 0.466 5 I N -1.350 119.292 120.570 0.119 0.000 7.179 5 I HA -0.410 3.788 4.170 0.046 0.000 0.126 5 I C -1.380 174.759 176.117 0.038 0.000 1.827 5 I CA 1.006 62.343 61.300 0.062 0.000 2.067 5 I CB -0.682 37.353 38.000 0.058 0.000 3.592 5 I HN 0.094 8.375 8.210 0.118 0.000 0.178 6 E N 2.623 122.835 120.200 0.020 0.000 2.404 6 E HA 0.258 4.619 4.350 0.018 0.000 0.298 6 E C -1.220 175.382 176.600 0.003 0.000 0.908 6 E CA -0.222 56.186 56.400 0.014 0.000 0.808 6 E CB 1.672 31.382 29.700 0.017 0.000 1.380 6 E HN -0.110 8.258 8.360 0.013 0.000 0.392 7 G N 1.767 110.567 108.800 -0.001 0.000 2.802 7 G HA2 0.036 3.996 3.960 0.001 0.000 0.273 7 G HA3 0.036 3.987 3.960 -0.015 0.000 0.273 7 G C -1.665 173.211 174.900 -0.040 0.000 3.313 7 G CA 0.447 45.540 45.100 -0.011 0.000 0.606 7 G HN 0.221 8.510 8.290 -0.001 0.000 0.377 8 R N 1.591 122.066 120.500 -0.043 0.000 2.542 8 R HA 0.171 4.388 4.340 -0.205 0.000 0.284 8 R C -1.502 174.753 176.300 -0.074 0.000 1.167 8 R CA -0.674 55.334 56.100 -0.153 0.000 1.000 8 R CB 1.795 31.984 30.300 -0.185 0.000 1.229 8 R HN 0.288 8.558 8.270 0.001 0.000 0.416 9 H N 3.102 122.193 119.070 0.035 0.000 4.403 9 H HA -0.345 4.232 4.556 0.035 0.000 0.255 9 H C -1.256 174.105 175.328 0.054 0.000 0.565 9 H CA 0.254 56.327 56.048 0.042 0.000 0.698 9 H CB 0.078 29.867 29.762 0.045 0.000 1.053 9 H HN 0.368 8.534 8.280 -0.190 0.000 0.299 10 M N -3.096 116.620 119.600 0.194 0.000 2.575 10 M HA -0.458 4.088 4.480 0.111 0.000 0.212 10 M C -1.132 175.214 176.300 0.077 0.000 0.479 10 M CA 0.066 55.442 55.300 0.127 0.000 0.603 10 M CB -1.532 31.159 32.600 0.152 0.000 2.193 10 M HN 0.198 8.607 8.290 0.199 0.000 0.810 11 N N -1.986 116.755 118.700 0.068 0.000 5.495 11 N HA -0.425 4.339 4.740 0.039 0.000 0.335 11 N C 0.838 176.365 175.510 0.029 0.000 0.914 11 N CA 1.542 54.615 53.050 0.039 0.000 1.149 11 N CB -0.222 38.279 38.487 0.022 0.000 0.791 11 N HN 0.037 8.468 8.380 0.085 0.000 0.517 12 K N 0.955 121.363 120.400 0.013 0.000 1.996 12 K HA -0.139 4.184 4.320 0.005 0.000 0.216 12 K C 1.453 178.055 176.600 0.003 0.000 1.022 12 K CA 1.765 58.054 56.287 0.005 0.000 1.007 12 K CB 0.030 32.529 32.500 -0.002 0.000 0.946 12 K HN 0.359 8.615 8.250 0.010 0.000 0.447 13 Q N -1.372 118.425 119.800 -0.006 0.000 2.329 13 Q HA 0.019 4.356 4.340 -0.006 0.000 0.208 13 Q C 1.210 177.199 176.000 -0.017 0.000 0.934 13 Q CA 0.093 55.890 55.803 -0.010 0.000 0.951 13 Q CB -1.495 27.234 28.738 -0.015 0.000 1.017 13 Q HN 0.314 8.579 8.270 -0.008 0.000 0.490 14 A N 1.778 124.589 122.820 -0.016 0.000 1.865 14 A HA -0.337 3.956 4.320 -0.045 0.000 0.217 14 A C 1.684 179.217 177.584 -0.084 0.000 1.191 14 A CA 3.674 55.688 52.037 -0.039 0.000 0.623 14 A CB -0.876 18.112 19.000 -0.019 0.000 0.826 14 A HN 0.078 8.118 8.150 -0.004 0.108 0.444 15 T N -1.331 113.197 114.554 -0.043 0.000 2.897 15 T HA -0.388 3.834 4.350 -0.213 0.000 0.271 15 T C 1.711 176.393 174.700 -0.030 0.000 1.084 15 T CA 5.180 67.258 62.100 -0.036 0.000 1.123 15 T CB -0.422 68.528 68.868 0.136 0.000 0.865 15 T HN -0.354 7.888 8.240 0.004 0.000 0.496 16 E N 0.858 121.047 120.200 -0.018 0.000 2.158 16 E HA -0.166 4.189 4.350 0.008 0.000 0.191 16 E C 1.840 178.430 176.600 -0.017 0.000 0.982 16 E CA 2.636 59.031 56.400 -0.009 0.000 0.823 16 E CB -0.780 28.915 29.700 -0.009 0.000 0.766 16 E HN -0.745 7.437 8.360 -0.017 0.168 0.468 17 I N 1.180 121.725 120.570 -0.042 0.000 2.193 17 I HA -0.330 3.850 4.170 0.017 0.000 0.240 17 I C 2.387 178.496 176.117 -0.013 0.000 1.084 17 I CA 0.994 62.282 61.300 -0.021 0.000 1.365 17 I CB -0.759 37.214 38.000 -0.046 0.000 1.064 17 I HN 0.125 8.162 8.210 -0.055 0.140 0.410 18 L N -1.513 119.582 121.223 -0.213 0.000 1.994 18 L HA -0.557 3.745 4.340 -0.064 0.000 0.208 18 L C 1.759 178.285 176.870 -0.574 0.000 1.071 18 L CA 3.813 58.331 54.840 -0.537 0.000 0.745 18 L CB -1.048 40.168 42.059 -1.405 0.000 0.892 18 L HN 0.750 8.718 8.230 -0.246 0.115 0.431 19 N N -1.291 117.220 118.700 -0.316 0.000 2.013 19 N HA -0.412 4.853 4.740 0.876 0.000 0.195 19 N C 1.847 177.561 175.510 0.340 0.000 1.051 19 N CA 3.811 57.063 53.050 0.336 0.000 0.851 19 N CB -0.001 38.663 38.487 0.295 0.000 1.044 19 N HN 0.164 8.228 8.380 -0.319 0.125 0.422 20 E N -0.385 119.901 120.200 0.144 0.000 2.219 20 E HA -0.426 3.989 4.350 0.108 0.000 0.198 20 E C 2.563 179.320 176.600 0.261 0.000 0.998 20 E CA 2.743 59.230 56.400 0.146 0.000 0.818 20 E CB -0.130 29.617 29.700 0.079 0.000 0.741 20 E HN 0.125 8.411 8.360 0.069 0.116 0.477 21 Y N 1.066 121.466 120.300 0.167 0.000 2.138 21 Y HA -0.319 4.399 4.550 0.279 0.000 0.286 21 Y C 1.236 177.372 175.900 0.394 0.000 1.115 21 Y CA 1.915 60.172 58.100 0.261 0.000 1.105 21 Y CB 0.148 38.730 38.460 0.203 0.000 1.004 21 Y HN -0.231 7.996 8.280 0.299 0.232 0.494 22 F N -0.035 119.939 119.950 0.039 0.000 2.102 22 F HA -0.508 3.913 4.527 -0.176 0.000 0.298 22 F C 0.890 176.778 175.800 0.146 0.000 1.105 22 F CA 3.617 61.645 58.000 0.046 0.000 1.239 22 F CB 0.160 39.333 39.000 0.289 0.000 0.991 22 F HN 0.369 8.791 8.300 0.401 0.119 0.474 23 Y N -3.253 117.058 120.300 0.018 0.000 1.974 23 Y HA -0.541 3.938 4.550 -0.120 0.000 0.255 23 Y C 2.589 178.393 175.900 -0.160 0.000 1.125 23 Y CA 3.721 61.803 58.100 -0.030 0.000 1.085 23 Y CB -0.324 38.279 38.460 0.238 0.000 0.957 23 Y HN 0.302 8.974 8.280 0.826 0.104 0.484 24 S N -2.045 113.707 115.700 0.087 0.000 2.409 24 S HA -0.387 4.043 4.470 -0.067 0.000 0.237 24 S C 1.531 175.938 174.600 -0.322 0.000 1.060 24 S CA 2.652 60.770 58.200 -0.137 0.000 1.052 24 S CB -0.079 62.992 63.200 -0.215 0.000 0.871 24 S HN -0.199 8.239 8.310 0.213 0.000 0.465 25 H N -1.445 117.535 119.070 -0.149 0.000 2.488 25 H HA 0.263 4.741 4.556 -0.129 0.000 0.294 25 H C 1.431 176.550 175.328 -0.349 0.000 1.088 25 H CA -1.071 54.848 56.048 -0.214 0.000 1.086 25 H CB -0.236 29.361 29.762 -0.276 0.000 1.569 25 H HN -0.576 7.502 8.280 -0.144 0.116 0.548 26 L N -1.100 119.892 121.223 -0.385 0.000 2.275 26 L HA -0.089 3.692 4.340 -0.955 -0.014 0.215 26 L C 0.431 177.169 176.870 -0.221 0.000 1.119 26 L CA 2.704 57.197 54.840 -0.578 0.000 0.790 26 L CB -0.543 41.183 42.059 -0.555 0.000 0.919 26 L HN 0.239 8.112 8.230 -0.308 0.172 0.443 27 S N -1.608 114.020 115.700 -0.119 0.000 2.419 27 S HA -0.248 4.189 4.470 -0.054 0.000 0.233 27 S C 0.181 174.747 174.600 -0.056 0.000 1.016 27 S CA 2.379 60.542 58.200 -0.061 0.000 0.974 27 S CB 0.087 63.267 63.200 -0.033 0.000 0.786 27 S HN 0.232 8.431 8.310 -0.117 0.041 0.492 28 N N -1.713 116.958 118.700 -0.048 0.000 2.820 28 N HA 0.286 4.969 4.740 -0.095 0.000 0.209 28 N C -2.497 173.011 175.510 -0.003 0.000 1.406 28 N CA -1.477 51.544 53.050 -0.049 0.000 0.916 28 N CB 0.289 38.751 38.487 -0.041 0.000 1.532 28 N HN -0.598 7.611 8.380 -0.047 0.143 0.559 29 P HA -0.003 4.410 4.420 -0.012 0.000 0.200 29 P C -0.897 176.576 177.300 0.288 0.000 1.198 29 P CA 0.423 63.605 63.100 0.136 0.000 0.892 29 P CB 0.307 32.177 31.700 0.285 0.000 0.724 30 Y N -3.378 117.013 120.300 0.151 0.000 3.001 30 Y HA -0.215 4.414 4.550 0.132 0.000 0.207 30 Y C -1.959 173.968 175.900 0.045 0.000 1.231 30 Y CA -0.950 57.211 58.100 0.101 0.000 1.024 30 Y CB -2.600 35.898 38.460 0.063 0.000 1.267 30 Y HN -0.037 8.666 8.280 0.706 0.000 0.501 31 P HA -0.124 4.350 4.420 0.090 0.000 0.256 31 P C -0.358 176.914 177.300 -0.048 0.000 1.189 31 P CA 0.441 63.548 63.100 0.012 0.000 0.808 31 P CB 0.054 31.654 31.700 -0.166 0.000 0.793 32 S N 5.710 121.412 115.700 0.004 0.000 2.589 32 S HA -0.244 4.225 4.470 -0.001 0.000 0.256 32 S C 1.468 176.037 174.600 -0.051 0.000 1.383 32 S CA 0.220 58.413 58.200 -0.010 0.000 0.983 32 S CB 0.887 64.091 63.200 0.008 0.000 0.908 32 S HN -0.174 8.159 8.310 0.038 0.000 0.572 33 E N 1.834 122.009 120.200 -0.042 0.000 2.171 33 E HA -0.402 3.909 4.350 -0.065 0.000 0.197 33 E C 2.498 179.065 176.600 -0.055 0.000 0.997 33 E CA 3.680 60.050 56.400 -0.051 0.000 0.810 33 E CB -0.155 29.525 29.700 -0.033 0.000 0.738 33 E HN 0.622 8.967 8.360 -0.026 0.000 0.467 34 E N -0.838 119.335 120.200 -0.045 0.000 2.028 34 E HA -0.284 4.040 4.350 -0.044 0.000 0.190 34 E C 1.387 177.947 176.600 -0.067 0.000 0.984 34 E CA 3.308 59.680 56.400 -0.046 0.000 0.800 34 E CB -0.550 29.131 29.700 -0.033 0.000 0.758 34 E HN 0.158 8.470 8.360 -0.034 0.027 0.448 35 A N -1.005 121.775 122.820 -0.067 0.000 1.883 35 A HA -0.294 3.965 4.320 -0.102 0.000 0.217 35 A C 1.847 179.341 177.584 -0.150 0.000 1.186 35 A CA 3.064 55.047 52.037 -0.090 0.000 0.624 35 A CB -1.116 17.873 19.000 -0.020 0.000 0.822 35 A HN -0.073 8.049 8.150 -0.047 0.000 0.444 36 K N -1.425 118.865 120.400 -0.182 0.000 1.991 36 K HA -0.353 3.732 4.320 -0.391 0.000 0.212 36 K C 2.006 178.519 176.600 -0.146 0.000 1.049 36 K CA 3.430 59.565 56.287 -0.253 0.000 0.932 36 K CB -0.271 32.078 32.500 -0.250 0.000 0.717 36 K HN 0.228 8.388 8.250 -0.150 0.000 0.441 37 E N -0.556 119.584 120.200 -0.100 0.000 2.085 37 E HA -0.377 3.940 4.350 -0.054 0.000 0.194 37 E C 2.363 178.922 176.600 -0.069 0.000 0.994 37 E CA 3.360 59.720 56.400 -0.067 0.000 0.801 37 E CB -0.215 29.454 29.700 -0.051 0.000 0.743 37 E HN -0.422 7.879 8.360 -0.098 0.000 0.453 38 E N -0.233 119.916 120.200 -0.086 0.000 2.012 38 E HA -0.345 3.962 4.350 -0.071 0.000 0.197 38 E C 2.739 179.279 176.600 -0.099 0.000 1.007 38 E CA 3.317 59.663 56.400 -0.090 0.000 0.816 38 E CB -0.067 29.568 29.700 -0.108 0.000 0.762 38 E HN 0.023 8.140 8.360 -0.092 0.188 0.451 39 L N -1.805 119.338 121.223 -0.133 0.000 2.043 39 L HA -0.412 3.846 4.340 -0.136 0.000 0.212 39 L C 2.257 179.089 176.870 -0.063 0.000 1.075 39 L CA 2.829 57.597 54.840 -0.121 0.000 0.752 39 L CB -0.635 41.347 42.059 -0.127 0.000 0.891 39 L HN 0.079 8.214 8.230 -0.159 0.000 0.432 40 A N -0.968 121.823 122.820 -0.048 0.000 1.851 40 A HA -0.388 3.934 4.320 0.003 0.000 0.216 40 A C 1.740 179.311 177.584 -0.021 0.000 1.195 40 A CA 3.247 55.273 52.037 -0.017 0.000 0.622 40 A CB -0.537 18.456 19.000 -0.012 0.000 0.831 40 A HN 0.366 8.470 8.150 -0.068 0.005 0.444 41 K N -3.809 116.572 120.400 -0.031 0.000 2.486 41 K HA -0.104 4.204 4.320 -0.019 0.000 0.194 41 K C 2.309 178.890 176.600 -0.032 0.000 1.033 41 K CA 0.812 57.083 56.287 -0.027 0.000 1.004 41 K CB -0.676 31.806 32.500 -0.028 0.000 0.798 41 K HN 0.330 8.440 8.250 -0.040 0.116 0.495 42 K N -0.545 119.829 120.400 -0.043 0.000 2.167 42 K HA -0.148 4.146 4.320 -0.043 0.000 0.203 42 K C 0.531 177.110 176.600 -0.036 0.000 1.052 42 K CA 2.272 58.531 56.287 -0.047 0.000 0.956 42 K CB -0.457 32.001 32.500 -0.070 0.000 0.735 42 K HN -0.023 7.997 8.250 -0.049 0.201 0.451 43 C N -2.300 116.982 119.300 -0.030 0.000 2.634 43 C HA 0.027 4.474 4.460 -0.022 0.000 0.268 43 C C 0.078 175.062 174.990 -0.011 0.000 1.322 43 C CA 1.407 60.413 59.018 -0.020 0.000 1.737 43 C CB 1.132 28.862 27.740 -0.017 0.000 1.976 43 C HN -0.496 7.715 8.230 -0.031 0.000 0.547 44 G N -0.057 108.736 108.800 -0.011 0.000 2.149 44 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.235 44 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.235 44 G C -0.347 174.554 174.900 0.002 0.000 1.018 44 G CA 0.652 45.749 45.100 -0.006 0.000 0.728 44 G HN -0.536 7.594 8.290 -0.016 0.151 0.508 45 I N -3.268 117.305 120.570 0.005 0.000 6.277 45 I HA 0.322 4.502 4.170 0.017 0.000 0.224 45 I C -1.396 174.729 176.117 0.014 0.000 0.866 45 I CA 0.011 61.320 61.300 0.015 0.000 1.693 45 I CB 0.793 38.808 38.000 0.025 0.000 1.372 45 I HN -0.399 7.788 8.210 0.000 0.023 0.455 46 T N -6.831 107.736 114.554 0.021 0.000 3.291 46 T HA 0.067 4.423 4.350 0.011 0.000 0.344 46 T C 0.186 174.903 174.700 0.030 0.000 1.293 46 T CA -1.340 60.772 62.100 0.019 0.000 1.108 46 T CB 3.232 72.111 68.868 0.018 0.000 1.231 46 T HN -0.379 7.879 8.240 0.028 0.000 0.474 47 V N 5.281 125.207 119.914 0.020 0.000 2.370 47 V HA -0.472 3.664 4.120 0.027 0.000 0.252 47 V C 1.347 177.473 176.094 0.054 0.000 1.068 47 V CA 3.135 65.451 62.300 0.026 0.000 1.061 47 V CB -0.228 31.597 31.823 0.003 0.000 0.656 47 V HN 0.624 8.820 8.190 0.009 0.000 0.455 48 S N -0.959 114.767 115.700 0.044 0.000 2.419 48 S HA -0.310 4.194 4.470 0.056 0.000 0.235 48 S C 2.387 177.041 174.600 0.090 0.000 1.019 48 S CA 3.375 61.608 58.200 0.054 0.000 0.982 48 S CB -0.546 62.671 63.200 0.030 0.000 0.789 48 S HN 0.271 8.585 8.310 0.029 0.014 0.490 49 Q N -0.039 119.816 119.800 0.092 0.000 2.124 49 Q HA -0.245 4.167 4.340 0.121 0.000 0.202 49 Q C 2.461 178.594 176.000 0.222 0.000 0.977 49 Q CA 3.091 58.970 55.803 0.127 0.000 0.850 49 Q CB -0.160 28.634 28.738 0.094 0.000 0.901 49 Q HN 0.369 8.525 8.270 0.068 0.155 0.429 50 V N 0.418 120.463 119.914 0.218 0.000 2.300 50 V HA -0.440 4.014 4.120 0.557 0.000 0.241 50 V C 1.646 177.994 176.094 0.423 0.000 1.034 50 V CA 3.497 66.023 62.300 0.376 0.000 1.021 50 V CB -0.396 31.533 31.823 0.177 0.000 0.662 50 V HN -0.694 7.453 8.190 0.141 0.128 0.458 51 S N 0.250 116.064 115.700 0.190 0.000 2.393 51 S HA -0.516 4.006 4.470 0.086 0.000 0.234 51 S C 1.897 176.602 174.600 0.174 0.000 1.064 51 S CA 3.807 62.085 58.200 0.130 0.000 1.088 51 S CB 0.064 63.300 63.200 0.059 0.000 0.939 51 S HN 0.943 9.159 8.310 0.122 0.168 0.448 52 N N -0.474 118.328 118.700 0.170 0.000 2.173 52 N HA -0.208 4.569 4.740 0.063 0.000 0.184 52 N C 1.208 176.798 175.510 0.134 0.000 1.025 52 N CA 2.415 55.532 53.050 0.113 0.000 0.852 52 N CB -0.407 38.122 38.487 0.069 0.000 0.998 52 N HN 0.034 8.375 8.380 0.165 0.138 0.427 53 W N 1.432 122.749 121.300 0.028 0.000 2.302 53 W HA -0.452 4.122 4.660 -0.142 0.000 0.320 53 W C 1.858 178.208 176.519 -0.283 0.000 1.241 53 W CA 4.182 61.449 57.345 -0.131 0.000 1.264 53 W CB 0.068 29.414 29.460 -0.190 0.000 1.154 53 W HN -0.753 7.664 8.180 0.396 0.000 0.483 54 F N -4.973 115.167 119.950 0.317 0.000 2.407 54 F HA -0.221 4.263 4.527 -0.072 0.000 0.299 54 F C 2.463 178.161 175.800 -0.170 0.000 1.097 54 F CA 2.900 60.943 58.000 0.072 0.000 1.422 54 F CB -0.792 38.308 39.000 0.166 0.000 1.067 54 F HN -0.121 8.782 8.300 1.006 0.000 0.539 55 G N -0.948 107.889 108.800 0.062 0.000 2.432 55 G HA2 -0.374 3.558 3.960 -0.047 0.000 0.219 55 G HA3 -0.374 3.573 3.960 -0.021 0.000 0.219 55 G C 0.549 175.368 174.900 -0.136 0.000 1.135 55 G CA 1.763 46.837 45.100 -0.042 0.000 0.767 55 G HN -0.400 7.846 8.290 0.164 0.142 0.550 56 N N -0.811 117.748 118.700 -0.233 0.000 2.388 56 N HA 0.021 4.644 4.740 -0.195 0.000 0.176 56 N C 1.830 177.087 175.510 -0.422 0.000 1.062 56 N CA 1.169 54.048 53.050 -0.286 0.000 0.895 56 N CB 0.614 38.923 38.487 -0.297 0.000 1.018 56 N HN -0.486 7.718 8.380 -0.255 0.024 0.456 57 K N 1.786 121.778 120.400 -0.679 0.000 2.228 57 K HA -0.140 3.631 4.320 -0.914 0.000 0.202 57 K C 1.940 178.159 176.600 -0.634 0.000 1.051 57 K CA 1.796 57.468 56.287 -1.024 0.000 0.960 57 K CB 0.048 31.387 32.500 -1.936 0.000 0.743 57 K HN -0.469 7.279 8.250 -0.657 0.107 0.458 58 R N -1.507 118.795 120.500 -0.330 0.000 2.339 58 R HA -0.176 4.198 4.340 0.057 0.000 0.199 58 R C 0.553 176.832 176.300 -0.034 0.000 1.018 58 R CA 1.595 57.645 56.100 -0.083 0.000 1.036 58 R CB -0.197 30.032 30.300 -0.118 0.000 0.899 58 R HN -0.200 7.757 8.270 -0.323 0.119 0.473 59 I N -1.918 118.591 120.570 -0.102 0.000 3.291 59 I HA -0.161 3.995 4.170 -0.022 0.000 0.279 59 I C -0.891 175.237 176.117 0.018 0.000 1.294 59 I CA -0.814 60.459 61.300 -0.045 0.000 1.428 59 I CB 0.108 38.061 38.000 -0.079 0.000 1.070 59 I HN -0.667 7.196 8.210 -0.203 0.226 0.478 60 R N -3.932 116.598 120.500 0.050 0.000 2.723 60 R HA -0.332 4.143 4.340 0.225 0.000 0.307 60 R C -0.498 175.955 176.300 0.256 0.000 0.973 60 R CA 0.021 56.221 56.100 0.167 0.000 0.669 60 R CB -2.835 27.542 30.300 0.129 0.000 1.790 60 R HN -0.660 7.528 8.270 -0.011 0.075 0.449 61 Y N -1.992 118.299 120.300 -0.015 0.000 2.751 61 Y HA -0.304 4.210 4.550 -0.060 0.000 0.310 61 Y C -1.038 174.845 175.900 -0.029 0.000 1.176 61 Y CA -1.311 56.760 58.100 -0.049 0.000 1.360 61 Y CB -1.113 37.295 38.460 -0.086 0.000 0.999 61 Y HN -0.043 8.433 8.280 0.326 0.000 0.532 62 K N 0.404 120.894 120.400 0.149 0.000 2.851 62 K HA 0.046 4.212 4.320 -0.256 0.000 0.321 62 K C 0.763 177.349 176.600 -0.023 0.000 0.977 62 K CA -0.463 55.785 56.287 -0.066 0.000 1.366 62 K CB 0.814 33.317 32.500 0.005 0.000 1.524 62 K HN -0.581 7.728 8.250 0.343 0.147 0.683 63 K N 0.670 121.060 120.400 -0.017 0.000 3.000 63 K HA -0.009 4.302 4.320 -0.015 0.000 0.265 63 K C -0.149 176.457 176.600 0.009 0.000 1.260 63 K CA -0.082 56.200 56.287 -0.009 0.000 1.209 63 K CB -2.772 29.721 32.500 -0.012 0.000 1.484 63 K HN 0.135 8.374 8.250 -0.019 0.000 0.283 64 N N 0.000 118.712 118.700 0.020 0.000 1.763 64 N HA 0.000 4.758 4.740 0.029 0.000 0.220 64 N CA 0.000 53.065 53.050 0.025 0.000 0.885 64 N CB 0.000 38.495 38.487 0.013 0.000 1.341 64 N HN 0.000 8.309 8.380 0.022 0.084 0.667