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 1i35_1_A DATA FIRST_RESID 1 DATA SEQUENCE CILRFIACNG QTRAVQSRGD YQKTLAIALK KFSLEDASKF IVCVSQSSRI DATA SEQUENCE KLITEEEFKQ ICFNSSSPER DRLIIVPKEK PCPSFEDLRR SWEIE 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 C HA 0.000 4.477 4.460 0.028 0.000 0.325 1 C C 0.000 175.017 174.990 0.045 0.000 1.270 1 C CA 0.000 59.041 59.018 0.038 0.000 1.963 1 C CB 0.000 27.763 27.740 0.039 0.000 2.134 2 I N 0.688 121.285 120.570 0.045 0.000 2.353 2 I HA 0.120 4.319 4.170 0.048 0.000 0.293 2 I C -1.505 174.662 176.117 0.083 0.000 0.992 2 I CA 0.186 61.518 61.300 0.054 0.000 1.268 2 I CB 0.700 38.725 38.000 0.042 0.000 1.387 2 I HN 0.211 8.444 8.210 0.039 0.000 0.478 3 L N 3.323 124.611 121.223 0.109 0.000 2.323 3 L HA 0.589 5.261 4.340 0.169 -0.231 0.265 3 L C -2.139 174.860 176.870 0.216 0.000 1.012 3 L CA -2.915 52.028 54.840 0.172 0.000 0.820 3 L CB 3.940 46.125 42.059 0.210 0.000 1.334 3 L HN -0.366 7.822 8.230 0.088 0.094 0.427 4 R N 0.236 120.900 120.500 0.274 0.000 2.494 4 R HA 0.187 4.730 4.340 0.340 0.000 0.305 4 R C -1.656 174.919 176.300 0.457 0.000 0.959 4 R CA -0.933 55.356 56.100 0.315 0.000 0.864 4 R CB 2.793 33.207 30.300 0.189 0.000 1.159 4 R HN 0.107 8.546 8.270 0.282 0.000 0.446 5 F N 1.891 121.933 119.950 0.153 0.000 2.547 5 F HA 0.590 5.426 4.527 0.265 -0.150 0.316 5 F C -2.951 173.075 175.800 0.376 0.000 1.121 5 F CA -3.269 54.882 58.000 0.252 0.000 0.911 5 F CB 3.043 42.190 39.000 0.246 0.000 1.179 5 F HN 0.168 8.824 8.300 0.593 0.000 0.443 6 I N 2.474 123.209 120.570 0.276 0.000 2.498 6 I HA 0.482 4.896 4.170 0.407 0.000 0.290 6 I C -2.521 173.614 176.117 0.030 0.000 1.032 6 I CA -2.935 58.489 61.300 0.205 0.000 1.073 6 I CB 4.610 42.672 38.000 0.102 0.000 1.251 6 I HN 0.959 9.237 8.210 0.334 0.132 0.426 7 A N 7.740 130.306 122.820 -0.424 0.000 2.454 7 A HA 0.528 4.884 4.320 -0.194 -0.153 0.302 7 A C -1.737 175.617 177.584 -0.384 0.000 1.079 7 A CA -1.561 50.168 52.037 -0.514 0.000 0.731 7 A CB 3.344 21.788 19.000 -0.927 0.000 1.299 7 A HN 1.023 8.735 8.150 -0.566 0.097 0.413 8 C N -0.642 118.551 119.300 -0.178 0.000 0.168 8 C HA -0.368 4.070 4.460 -0.037 0.000 0.017 8 C C -0.009 174.956 174.990 -0.042 0.000 0.171 8 C CA 1.266 60.229 59.018 -0.091 0.000 0.499 8 C CB 1.858 29.525 27.740 -0.122 0.000 3.212 8 C HN 0.066 8.230 8.230 -0.111 0.000 1.118 9 N N 0.295 119.009 118.700 0.023 0.000 2.142 9 N HA -0.196 4.614 4.740 0.118 0.000 0.186 9 N C -0.306 175.217 175.510 0.022 0.000 1.023 9 N CA 2.659 55.771 53.050 0.103 0.000 0.852 9 N CB 0.175 38.796 38.487 0.223 0.000 0.998 9 N HN 0.370 8.764 8.380 0.024 0.000 0.424 10 G N -3.783 105.021 108.800 0.008 0.000 4.100 10 G HA2 0.118 4.210 3.960 -0.058 0.000 0.294 10 G HA3 0.118 4.089 3.960 0.018 0.000 0.294 10 G C -1.202 173.693 174.900 -0.007 0.000 1.040 10 G CA -0.640 44.452 45.100 -0.012 0.000 0.829 10 G HN -0.158 8.140 8.290 0.013 0.000 0.505 11 Q N 2.083 121.860 119.800 -0.037 0.000 2.466 11 Q HA 0.264 4.668 4.340 0.107 0.000 0.242 11 Q C -1.707 174.427 176.000 0.223 0.000 1.046 11 Q CA -1.301 54.522 55.803 0.033 0.000 0.841 11 Q CB 1.005 29.640 28.738 -0.172 0.000 1.193 11 Q HN -0.523 7.695 8.270 -0.087 0.000 0.508 12 T N 0.174 114.885 114.554 0.262 0.000 2.807 12 T HA 0.229 4.780 4.350 0.335 0.000 0.279 12 T C -0.716 173.878 174.700 -0.176 0.000 0.993 12 T CA -1.724 60.471 62.100 0.158 0.000 0.970 12 T CB 1.670 70.545 68.868 0.012 0.000 0.950 12 T HN 0.045 8.376 8.240 0.152 0.000 0.441 13 R N 6.051 126.138 120.500 -0.689 0.000 2.739 13 R HA 0.336 4.394 4.340 -0.470 0.000 0.271 13 R C -2.719 173.171 176.300 -0.684 0.000 1.010 13 R CA -0.831 54.721 56.100 -0.913 0.000 0.897 13 R CB 4.124 33.557 30.300 -1.445 0.000 1.236 13 R HN 0.161 8.071 8.270 -0.600 0.000 0.466 14 A N 1.635 124.371 122.820 -0.140 0.000 2.319 14 A HA 0.214 4.706 4.320 0.287 0.000 0.310 14 A C -1.849 175.900 177.584 0.275 0.000 1.152 14 A CA -1.148 50.984 52.037 0.158 0.000 0.783 14 A CB 1.570 20.608 19.000 0.063 0.000 1.184 14 A HN 0.149 8.221 8.150 -0.131 0.000 0.474 15 V N -0.501 119.609 119.914 0.327 0.000 2.925 15 V HA 0.420 4.578 4.120 0.064 0.000 0.311 15 V C -1.386 174.713 176.094 0.009 0.000 1.104 15 V CA -2.260 60.080 62.300 0.067 0.000 0.954 15 V CB 4.448 36.171 31.823 -0.166 0.000 1.022 15 V HN -0.230 8.248 8.190 0.479 0.000 0.427 16 Q N 4.035 123.831 119.800 -0.006 0.000 2.361 16 Q HA -0.127 4.302 4.340 0.031 -0.071 0.276 16 Q C -0.538 175.451 176.000 -0.018 0.000 1.022 16 Q CA 0.729 56.534 55.803 0.003 0.000 0.898 16 Q CB -0.053 28.684 28.738 -0.002 0.000 1.246 16 Q HN 0.321 8.585 8.270 -0.010 0.000 0.410 17 S N 1.280 116.995 115.700 0.024 0.000 2.627 17 S HA 0.391 4.856 4.470 -0.009 0.000 0.283 17 S C -1.064 173.572 174.600 0.060 0.000 1.127 17 S CA -1.512 56.709 58.200 0.035 0.000 0.863 17 S CB 3.256 66.512 63.200 0.094 0.000 1.121 17 S HN 0.263 8.601 8.310 0.046 0.000 0.479 18 R N 0.712 121.250 120.500 0.063 0.000 2.203 18 R HA 0.028 4.423 4.340 0.092 0.000 0.048 18 R C -1.534 174.798 176.300 0.053 0.000 0.590 18 R CA 1.254 57.394 56.100 0.066 0.000 1.582 18 R CB 0.656 30.982 30.300 0.043 0.000 0.920 18 R HN 0.662 8.963 8.270 0.051 0.000 0.539 19 G N 1.163 109.983 108.800 0.033 0.000 4.699 19 G HA2 0.167 4.144 3.960 0.028 0.000 0.308 19 G HA3 0.167 4.128 3.960 0.002 0.000 0.308 19 G C -1.631 173.281 174.900 0.020 0.000 1.399 19 G CA -0.905 44.207 45.100 0.020 0.000 1.221 19 G HN 0.016 8.319 8.290 0.022 0.000 0.596 20 D N 0.519 120.954 120.400 0.058 0.000 10.822 20 D HA -0.479 4.403 4.640 0.116 -0.172 0.356 20 D C -0.837 175.463 176.300 0.001 0.000 3.123 20 D CA 1.235 55.273 54.000 0.064 0.000 2.621 20 D CB 0.894 41.721 40.800 0.045 0.000 1.197 20 D HN -0.604 7.757 8.370 0.085 0.060 0.942 21 Y N -0.180 119.878 120.300 -0.403 0.000 2.544 21 Y HA -0.091 4.077 4.550 -0.637 0.000 0.286 21 Y C 0.607 176.234 175.900 -0.455 0.000 1.141 21 Y CA 1.015 58.630 58.100 -0.808 0.000 1.299 21 Y CB -0.098 37.039 38.460 -2.205 0.000 1.030 21 Y HN -0.216 8.067 8.280 0.005 0.000 0.543 22 Q N 1.276 120.983 119.800 -0.155 0.000 2.020 22 Q HA -0.446 3.580 4.340 -0.524 0.000 0.202 22 Q C 1.439 177.250 176.000 -0.315 0.000 0.982 22 Q CA 4.578 60.218 55.803 -0.272 0.000 0.838 22 Q CB -0.616 28.110 28.738 -0.021 0.000 0.899 22 Q HN -0.281 8.250 8.270 0.087 -0.209 0.423 23 K N -2.533 117.740 120.400 -0.212 0.000 2.026 23 K HA -0.311 3.907 4.320 -0.171 0.000 0.208 23 K C 2.488 178.924 176.600 -0.274 0.000 1.048 23 K CA 3.324 59.494 56.287 -0.195 0.000 0.929 23 K CB -1.074 31.346 32.500 -0.133 0.000 0.713 23 K HN 0.007 8.166 8.250 -0.152 0.000 0.439 24 T N 1.774 116.139 114.554 -0.315 0.000 2.708 24 T HA -0.314 3.788 4.350 -0.412 0.000 0.266 24 T C 1.798 176.220 174.700 -0.463 0.000 1.037 24 T CA 5.083 66.949 62.100 -0.390 0.000 1.146 24 T CB 0.086 68.782 68.868 -0.287 0.000 0.865 24 T HN -0.558 7.517 8.240 -0.274 0.000 0.435 25 L N 0.976 121.856 121.223 -0.572 0.000 2.027 25 L HA -0.248 3.878 4.340 -0.357 0.000 0.206 25 L C 1.232 177.878 176.870 -0.373 0.000 1.074 25 L CA 3.093 57.601 54.840 -0.553 0.000 0.745 25 L CB -1.118 40.264 42.059 -1.129 0.000 0.898 25 L HN 0.404 8.084 8.230 -0.702 0.128 0.433 26 A N -0.116 122.495 122.820 -0.349 0.000 1.855 26 A HA -0.270 3.839 4.320 -0.253 0.059 0.215 26 A C 2.214 179.661 177.584 -0.227 0.000 1.191 26 A CA 3.123 55.011 52.037 -0.249 0.000 0.613 26 A CB -0.460 18.436 19.000 -0.173 0.000 0.829 26 A HN 0.745 8.524 8.150 -0.400 0.131 0.442 27 I N -1.849 118.595 120.570 -0.210 0.000 2.353 27 I HA -0.436 3.654 4.170 -0.134 0.000 0.248 27 I C 1.225 177.245 176.117 -0.161 0.000 1.119 27 I CA 3.585 64.783 61.300 -0.169 0.000 1.417 27 I CB -0.039 37.865 38.000 -0.159 0.000 1.078 27 I HN 0.177 8.152 8.210 -0.223 0.101 0.421 28 A N 0.017 122.681 122.820 -0.260 0.000 1.892 28 A HA -0.292 3.842 4.320 -0.310 0.000 0.218 28 A C 2.023 179.789 177.584 0.304 0.000 1.188 28 A CA 3.288 55.189 52.037 -0.226 0.000 0.631 28 A CB -0.999 17.513 19.000 -0.813 0.000 0.822 28 A HN -0.433 7.516 8.150 -0.335 0.000 0.447 29 L N -2.634 118.646 121.223 0.095 0.000 2.141 29 L HA -0.224 4.235 4.340 0.199 0.000 0.209 29 L C 1.996 178.808 176.870 -0.096 0.000 1.094 29 L CA 2.563 57.378 54.840 -0.041 0.000 0.763 29 L CB -0.847 40.869 42.059 -0.571 0.000 0.908 29 L HN -0.517 7.659 8.230 -0.090 0.000 0.437 30 K N 0.730 121.061 120.400 -0.115 0.000 2.026 30 K HA -0.226 4.086 4.320 -0.120 -0.064 0.208 30 K C 1.568 178.171 176.600 0.006 0.000 1.048 30 K CA 2.327 58.565 56.287 -0.081 0.000 0.929 30 K CB -0.427 32.025 32.500 -0.080 0.000 0.713 30 K HN -0.424 7.616 8.250 -0.134 0.129 0.439 31 K N -2.837 117.593 120.400 0.050 0.000 2.167 31 K HA -0.143 4.206 4.320 0.049 0.000 0.203 31 K C 2.557 179.258 176.600 0.167 0.000 1.052 31 K CA 1.887 58.220 56.287 0.077 0.000 0.956 31 K CB 0.250 32.779 32.500 0.047 0.000 0.735 31 K HN -0.535 7.740 8.250 0.042 0.000 0.451 32 F N 1.083 121.057 119.950 0.039 0.000 2.074 32 F HA -0.091 4.449 4.527 0.021 0.000 0.290 32 F C 0.725 176.525 175.800 -0.001 0.000 1.118 32 F CA 1.149 59.169 58.000 0.034 0.000 1.199 32 F CB 0.109 39.180 39.000 0.118 0.000 1.012 32 F HN -0.073 8.372 8.300 0.353 0.066 0.472 33 S N -2.732 113.016 115.700 0.079 0.000 2.591 33 S HA -0.031 4.438 4.470 -0.002 0.000 0.235 33 S C -0.157 174.461 174.600 0.030 0.000 1.074 33 S CA 1.058 59.244 58.200 -0.023 0.000 0.925 33 S CB 1.290 64.424 63.200 -0.109 0.000 0.818 33 S HN -0.298 7.959 8.310 0.097 0.111 0.535 34 L N -1.778 119.442 121.223 -0.005 0.000 2.833 34 L HA 0.463 4.836 4.340 0.056 0.000 0.241 34 L C -1.888 174.963 176.870 -0.033 0.000 1.584 34 L CA -1.219 53.639 54.840 0.030 0.000 1.637 34 L CB 2.559 44.724 42.059 0.177 0.000 1.875 34 L HN -0.533 7.639 8.230 -0.097 0.000 0.540 35 E N -1.971 118.220 120.200 -0.014 0.000 2.354 35 E HA 0.139 4.436 4.350 -0.089 0.000 0.283 35 E C -1.541 175.058 176.600 -0.002 0.000 0.938 35 E CA -0.672 55.706 56.400 -0.037 0.000 0.777 35 E CB 2.160 31.858 29.700 -0.003 0.000 1.222 35 E HN 0.049 8.444 8.360 0.059 0.000 0.423 36 D N -0.097 120.282 120.400 -0.035 0.000 2.845 36 D HA -0.299 4.336 4.640 -0.009 0.000 0.247 36 D C -0.449 175.888 176.300 0.061 0.000 1.062 36 D CA 1.153 55.162 54.000 0.015 0.000 0.774 36 D CB -0.776 40.057 40.800 0.054 0.000 1.064 36 D HN 0.642 8.963 8.370 -0.082 0.000 0.433 37 A N -1.903 120.845 122.820 -0.120 0.000 2.014 37 A HA -0.174 3.883 4.320 -0.438 0.000 0.218 37 A C 1.327 178.977 177.584 0.110 0.000 1.163 37 A CA 2.242 54.101 52.037 -0.298 0.000 0.652 37 A CB 0.126 18.690 19.000 -0.727 0.000 0.808 37 A HN 0.041 8.094 8.150 -0.162 0.000 0.449 38 S N -2.586 113.136 115.700 0.037 0.000 2.441 38 S HA -0.429 4.022 4.470 -0.032 0.000 0.242 38 S C 1.190 175.871 174.600 0.134 0.000 1.018 38 S CA 2.747 60.971 58.200 0.039 0.000 0.988 38 S CB -0.411 62.797 63.200 0.014 0.000 0.778 38 S HN 0.075 8.375 8.310 -0.016 0.000 0.498 39 K N -0.324 120.205 120.400 0.215 0.000 2.009 39 K HA -0.253 4.126 4.320 0.097 0.000 0.210 39 K C 0.970 177.673 176.600 0.170 0.000 1.049 39 K CA 1.949 58.332 56.287 0.160 0.000 0.929 39 K CB 0.197 32.764 32.500 0.111 0.000 0.714 39 K HN -0.603 7.759 8.250 0.257 0.042 0.440 40 F N -4.583 115.367 119.950 -0.001 0.000 2.689 40 F HA -0.341 4.387 4.527 0.016 -0.191 0.312 40 F C 0.844 176.670 175.800 0.044 0.000 1.119 40 F CA 2.552 60.556 58.000 0.006 0.000 1.329 40 F CB 0.031 39.020 39.000 -0.019 0.000 1.024 40 F HN -0.479 8.261 8.300 0.865 0.080 0.643 41 I N -8.659 112.072 120.570 0.268 0.000 3.095 41 I HA 0.830 5.258 4.170 0.429 0.000 0.310 41 I C -1.472 174.829 176.117 0.306 0.000 1.196 41 I CA -1.728 59.751 61.300 0.298 0.000 0.985 41 I CB 3.775 41.894 38.000 0.198 0.000 1.250 41 I HN 0.869 9.129 8.210 0.266 0.110 0.446 42 V N -0.740 119.431 119.914 0.430 0.000 2.815 42 V HA 0.939 5.444 4.120 0.279 -0.217 0.314 42 V C -1.218 175.033 176.094 0.262 0.000 1.064 42 V CA -2.038 60.478 62.300 0.361 0.000 0.952 42 V CB 3.920 36.038 31.823 0.492 0.000 1.020 42 V HN -0.382 8.150 8.190 0.570 0.000 0.439 43 C N 2.187 121.612 119.300 0.209 0.000 2.698 43 C HA 0.714 5.367 4.460 0.125 -0.118 0.309 43 C C -1.897 173.182 174.990 0.149 0.000 1.186 43 C CA -1.447 57.661 59.018 0.149 0.000 1.474 43 C CB 4.130 31.945 27.740 0.126 0.000 2.020 43 C HN 0.285 8.646 8.230 0.219 0.000 0.474 44 V N 1.606 121.589 119.914 0.116 0.000 3.040 44 V HA 0.253 4.494 4.120 0.201 0.000 0.312 44 V C -0.899 175.296 176.094 0.169 0.000 1.115 44 V CA -1.993 60.399 62.300 0.153 0.000 0.998 44 V CB 5.059 36.937 31.823 0.090 0.000 1.042 44 V HN 0.289 8.530 8.190 0.085 0.000 0.433 45 S N 2.892 118.727 115.700 0.225 0.000 2.552 45 S HA -0.158 4.497 4.470 0.309 0.000 0.289 45 S C -0.761 173.887 174.600 0.080 0.000 1.304 45 S CA 1.777 60.109 58.200 0.221 0.000 1.063 45 S CB 0.676 64.016 63.200 0.233 0.000 0.848 45 S HN 0.869 9.885 8.310 0.259 -0.551 0.499 46 Q N 7.034 126.876 119.800 0.070 0.000 2.061 46 Q HA 0.334 4.668 4.340 -0.010 0.000 0.159 46 Q C 0.591 176.576 176.000 -0.026 0.000 0.530 46 Q CA 0.529 56.342 55.803 0.016 0.000 0.728 46 Q CB 2.258 31.023 28.738 0.046 0.000 1.004 46 Q HN -0.406 7.958 8.270 0.157 0.000 0.426 47 S N -1.098 114.628 115.700 0.043 0.000 3.169 47 S HA 0.356 4.818 4.470 -0.013 0.000 0.174 47 S C 1.633 176.325 174.600 0.152 0.000 0.696 47 S CA 0.558 58.786 58.200 0.047 0.000 0.819 47 S CB 0.816 64.040 63.200 0.040 0.000 0.867 47 S HN -0.052 8.305 8.310 0.078 0.000 0.680 48 S N 0.189 115.978 115.700 0.148 0.000 2.388 48 S HA -0.026 4.571 4.470 0.212 0.000 0.223 48 S C -0.333 174.392 174.600 0.209 0.000 1.034 48 S CA 1.278 59.583 58.200 0.175 0.000 0.963 48 S CB 0.232 63.496 63.200 0.106 0.000 0.827 48 S HN 0.151 8.524 8.310 0.105 0.000 0.481 49 R N -1.147 119.461 120.500 0.179 0.000 3.121 49 R HA 0.297 4.745 4.340 0.181 0.000 0.242 49 R C -1.668 174.748 176.300 0.192 0.000 1.402 49 R CA -2.005 54.197 56.100 0.169 0.000 1.042 49 R CB 0.886 31.246 30.300 0.101 0.000 1.410 49 R HN -0.346 8.011 8.270 0.146 0.000 0.494 50 I N -1.929 118.735 120.570 0.157 0.000 2.519 50 I HA -0.039 4.345 4.170 0.193 -0.098 0.287 50 I C -0.089 176.093 176.117 0.108 0.000 1.047 50 I CA -0.643 60.748 61.300 0.153 0.000 1.381 50 I CB -0.033 38.050 38.000 0.138 0.000 1.417 50 I HN 0.010 8.297 8.210 0.128 0.000 0.540 51 K N 6.441 126.900 120.400 0.098 0.000 2.110 51 K HA 0.267 4.622 4.320 0.058 0.000 0.263 51 K C -0.914 175.721 176.600 0.059 0.000 0.975 51 K CA -0.979 55.346 56.287 0.064 0.000 0.895 51 K CB 1.884 34.411 32.500 0.045 0.000 1.060 51 K HN 0.718 8.920 8.250 0.114 0.116 0.448 52 L N 1.473 122.722 121.223 0.043 0.000 2.426 52 L HA 0.067 4.446 4.340 0.064 0.000 0.271 52 L C 0.651 177.539 176.870 0.030 0.000 1.169 52 L CA -0.679 54.188 54.840 0.044 0.000 0.836 52 L CB -0.549 41.528 42.059 0.029 0.000 1.112 52 L HN 0.254 8.505 8.230 0.035 0.000 0.465 53 I N 3.136 123.739 120.570 0.055 0.000 2.466 53 I HA 0.275 4.441 4.170 -0.008 0.000 0.289 53 I C -0.676 175.383 176.117 -0.097 0.000 1.026 53 I CA -1.309 60.011 61.300 0.034 0.000 1.078 53 I CB 3.034 41.133 38.000 0.166 0.000 1.249 53 I HN 0.577 8.840 8.210 0.089 0.000 0.429 54 T N 6.931 121.344 114.554 -0.236 0.000 4.143 54 T HA 0.072 4.229 4.350 -0.321 0.000 0.317 54 T C -0.255 173.746 174.700 -1.166 0.000 1.184 54 T CA -0.068 61.773 62.100 -0.433 0.000 0.934 54 T CB 0.616 69.362 68.868 -0.204 0.000 2.144 54 T HN 0.296 8.455 8.240 -0.134 0.000 0.495 55 E N -0.655 119.147 120.200 -0.663 0.000 2.110 55 E HA -0.118 3.671 4.350 -0.935 0.000 0.220 55 E C 2.043 178.462 176.600 -0.301 0.000 0.893 55 E CA 1.970 58.029 56.400 -0.569 0.000 1.027 55 E CB 0.401 30.026 29.700 -0.126 0.000 1.017 55 E HN 0.085 8.241 8.360 -0.340 0.000 0.522 56 E N -0.929 119.264 120.200 -0.011 0.000 2.230 56 E HA -0.145 4.371 4.350 0.276 0.000 0.192 56 E C 2.164 178.908 176.600 0.240 0.000 0.987 56 E CA 2.712 59.215 56.400 0.172 0.000 0.841 56 E CB -0.440 29.319 29.700 0.099 0.000 0.783 56 E HN 0.259 8.603 8.360 -0.027 0.000 0.481 57 E N -0.845 119.410 120.200 0.092 0.000 2.204 57 E HA -0.236 4.123 4.350 0.014 0.000 0.195 57 E C 2.242 178.845 176.600 0.004 0.000 0.990 57 E CA 2.887 59.303 56.400 0.026 0.000 0.821 57 E CB -0.650 29.037 29.700 -0.022 0.000 0.750 57 E HN 0.440 8.772 8.360 0.020 0.040 0.477 58 F N -1.476 118.323 119.950 -0.252 0.000 2.120 58 F HA -0.333 4.033 4.527 -0.269 0.000 0.300 58 F C 1.185 176.801 175.800 -0.307 0.000 1.095 58 F CA 2.135 59.961 58.000 -0.289 0.000 1.249 58 F CB -1.300 37.468 39.000 -0.387 0.000 0.995 58 F HN -0.143 8.261 8.300 0.235 0.037 0.480 59 K N 0.277 119.867 120.400 -1.349 0.000 2.025 59 K HA -0.352 2.854 4.320 -1.856 0.000 0.207 59 K C 2.215 178.497 176.600 -0.531 0.000 1.049 59 K CA 2.976 58.515 56.287 -1.247 0.000 0.933 59 K CB -0.283 31.743 32.500 -0.790 0.000 0.714 59 K HN -0.697 6.980 8.250 -0.938 0.010 0.438 60 Q N -1.321 118.326 119.800 -0.255 0.000 2.172 60 Q HA -0.239 4.085 4.340 -0.026 0.000 0.200 60 Q C 2.997 178.943 176.000 -0.091 0.000 0.964 60 Q CA 3.166 58.913 55.803 -0.094 0.000 0.855 60 Q CB -0.046 28.665 28.738 -0.045 0.000 0.918 60 Q HN -0.240 7.890 8.270 -0.233 0.000 0.444 61 I N -3.057 117.434 120.570 -0.132 0.000 2.163 61 I HA -0.325 3.813 4.170 -0.053 0.000 0.240 61 I C 0.931 176.995 176.117 -0.088 0.000 1.081 61 I CA 3.026 64.273 61.300 -0.088 0.000 1.353 61 I CB -0.173 37.781 38.000 -0.077 0.000 1.054 61 I HN 0.417 8.415 8.210 -0.166 0.112 0.407 62 C N -0.845 118.349 119.300 -0.176 0.000 2.476 62 C HA -0.067 4.537 4.460 -0.044 -0.170 0.278 62 C C 2.177 177.188 174.990 0.036 0.000 1.274 62 C CA 1.954 60.899 59.018 -0.122 0.000 1.713 62 C CB 1.507 29.102 27.740 -0.243 0.000 2.039 62 C HN -0.557 7.503 8.230 -0.283 0.000 0.484 63 F N 0.499 120.394 119.950 -0.093 0.000 2.546 63 F HA -0.117 4.365 4.527 -0.075 0.000 0.298 63 F C 0.865 176.621 175.800 -0.073 0.000 1.120 63 F CA -0.588 57.359 58.000 -0.089 0.000 1.456 63 F CB -1.385 37.543 39.000 -0.119 0.000 1.088 63 F HN -0.302 7.806 8.300 -0.321 0.000 0.572 64 N N 0.590 119.350 118.700 0.099 0.000 2.251 64 N HA -0.499 4.263 4.740 0.036 0.000 0.196 64 N C 1.911 177.438 175.510 0.028 0.000 0.993 64 N CA 3.220 56.294 53.050 0.041 0.000 0.896 64 N CB -1.515 36.979 38.487 0.012 0.000 0.994 64 N HN -0.303 7.937 8.380 0.056 0.174 0.452 65 S N 0.435 116.153 115.700 0.030 0.000 2.488 65 S HA -0.211 4.250 4.470 -0.015 0.000 0.246 65 S C -0.404 174.183 174.600 -0.021 0.000 0.992 65 S CA 1.563 59.759 58.200 -0.007 0.000 0.963 65 S CB 0.174 63.359 63.200 -0.025 0.000 0.754 65 S HN -0.416 7.872 8.310 0.059 0.058 0.519 66 S N -0.856 114.838 115.700 -0.009 0.000 3.974 66 S HA -0.240 4.221 4.470 -0.014 0.000 0.641 66 S C -1.428 173.134 174.600 -0.062 0.000 0.627 66 S CA 1.180 59.363 58.200 -0.027 0.000 1.384 66 S CB -0.926 62.257 63.200 -0.027 0.000 0.778 66 S HN -0.032 8.101 8.310 0.019 0.189 0.856 67 S N 2.818 118.461 115.700 -0.094 0.000 2.599 67 S HA 0.348 4.737 4.470 -0.135 0.000 0.294 67 S C -2.380 172.124 174.600 -0.160 0.000 1.094 67 S CA -2.539 55.560 58.200 -0.168 0.000 0.931 67 S CB 1.398 64.410 63.200 -0.313 0.000 1.093 67 S HN -0.213 8.057 8.310 -0.066 0.000 0.488 68 P HA 0.163 4.536 4.420 -0.077 0.000 0.276 68 P C -0.835 176.385 177.300 -0.134 0.000 1.230 68 P CA 0.051 63.085 63.100 -0.110 0.000 0.776 68 P CB 0.276 31.924 31.700 -0.088 0.000 0.888 69 E N 0.661 120.817 120.200 -0.073 0.000 8.062 69 E HA -0.376 3.973 4.350 -0.001 0.000 0.160 69 E C -1.400 175.157 176.600 -0.071 0.000 1.473 69 E CA 1.047 57.424 56.400 -0.039 0.000 2.575 69 E CB -0.213 29.476 29.700 -0.018 0.000 1.525 69 E HN 0.214 8.545 8.360 -0.048 0.000 0.413 70 R N -0.314 120.216 120.500 0.050 0.000 2.407 70 R HA 0.296 4.745 4.340 0.180 0.000 0.303 70 R C -1.504 174.897 176.300 0.168 0.000 0.981 70 R CA -0.468 55.767 56.100 0.225 0.000 0.905 70 R CB 1.560 32.063 30.300 0.338 0.000 1.099 70 R HN 0.207 8.519 8.270 0.071 0.000 0.459 71 D N 1.718 122.238 120.400 0.199 0.000 2.290 71 D HA 0.024 4.915 4.640 0.223 -0.116 0.091 71 D C -0.818 175.682 176.300 0.333 0.000 1.422 71 D CA 1.320 55.432 54.000 0.187 0.000 1.340 71 D CB 2.135 42.944 40.800 0.016 0.000 2.473 71 D HN 0.236 8.740 8.370 0.223 0.000 0.196 72 R N 2.086 122.713 120.500 0.212 0.000 4.267 72 R HA -0.220 4.241 4.340 0.202 0.000 0.146 72 R C -0.907 175.644 176.300 0.418 0.000 1.344 72 R CA 1.068 57.330 56.100 0.270 0.000 1.104 72 R CB -2.369 28.033 30.300 0.171 0.000 1.143 72 R HN 0.192 8.474 8.270 0.020 0.000 0.542 73 L N -6.764 114.696 121.223 0.396 0.000 2.334 73 L HA 0.539 5.064 4.340 0.308 0.000 0.270 73 L C -1.278 175.778 176.870 0.310 0.000 1.018 73 L CA -1.911 53.143 54.840 0.357 0.000 0.811 73 L CB 3.243 45.558 42.059 0.426 0.000 1.271 73 L HN 0.045 8.463 8.230 0.379 0.040 0.443 74 I N -2.328 118.402 120.570 0.266 0.000 2.498 74 I HA 1.078 5.780 4.170 0.193 -0.417 0.290 74 I C -0.206 176.031 176.117 0.200 0.000 1.032 74 I CA -2.852 58.569 61.300 0.201 0.000 1.073 74 I CB 2.254 40.337 38.000 0.139 0.000 1.251 74 I HN -0.219 8.149 8.210 0.264 0.000 0.426 75 I N 5.761 126.421 120.570 0.150 0.000 2.395 75 I HA 0.139 4.434 4.170 0.208 0.000 0.289 75 I C -0.525 175.686 176.117 0.156 0.000 1.023 75 I CA -1.724 59.669 61.300 0.156 0.000 1.350 75 I CB -0.610 37.450 38.000 0.100 0.000 1.409 75 I HN 0.746 8.955 8.210 0.081 0.050 0.507 76 V N -0.136 119.934 119.914 0.261 0.000 2.841 76 V HA 0.672 4.887 4.120 0.159 0.000 0.310 76 V C -2.850 173.308 176.094 0.106 0.000 1.090 76 V CA -3.648 58.764 62.300 0.186 0.000 0.930 76 V CB 3.058 34.934 31.823 0.088 0.000 1.014 76 V HN 0.758 9.127 8.190 0.299 0.000 0.425 77 P HA 0.203 2.756 4.420 -3.112 0.000 0.271 77 P C -0.376 176.579 177.300 -0.575 0.000 1.216 77 P CA -0.423 61.946 63.100 -1.218 0.000 0.771 77 P CB 1.445 32.656 31.700 -0.815 0.000 0.864 78 K N 3.934 124.010 120.400 -0.540 0.000 2.025 78 K HA -0.400 3.843 4.320 -0.129 0.000 0.207 78 K C 2.218 178.713 176.600 -0.175 0.000 1.049 78 K CA 3.034 59.193 56.287 -0.214 0.000 0.933 78 K CB -0.052 32.380 32.500 -0.114 0.000 0.714 78 K HN 0.084 7.904 8.250 -0.816 -0.059 0.438 79 E N -0.936 119.140 120.200 -0.208 0.000 2.108 79 E HA -0.263 4.032 4.350 -0.093 0.000 0.203 79 E C -0.480 176.054 176.600 -0.111 0.000 1.022 79 E CA 2.389 58.709 56.400 -0.134 0.000 0.823 79 E CB -0.118 29.503 29.700 -0.132 0.000 0.744 79 E HN 0.006 8.194 8.360 -0.287 0.000 0.456 80 K N -3.095 117.221 120.400 -0.140 0.000 2.636 80 K HA 0.091 4.367 4.320 -0.073 0.000 0.286 80 K C -3.004 173.534 176.600 -0.103 0.000 1.100 80 K CA -2.310 53.920 56.287 -0.095 0.000 0.991 80 K CB 1.630 34.088 32.500 -0.070 0.000 1.323 80 K HN -0.299 7.823 8.250 -0.207 0.004 0.478 81 P HA 0.181 4.559 4.420 -0.070 0.000 0.312 81 P C -1.614 175.671 177.300 -0.026 0.000 1.307 81 P CA 0.573 63.642 63.100 -0.050 0.000 0.738 81 P CB 0.729 32.417 31.700 -0.019 0.000 1.422 82 C N -9.873 109.426 119.300 -0.002 0.000 6.109 82 C HA -0.010 4.453 4.460 0.005 0.000 0.238 82 C C -2.136 172.870 174.990 0.026 0.000 0.629 82 C CA 0.388 59.410 59.018 0.006 0.000 2.355 82 C CB -1.944 25.794 27.740 -0.002 0.000 1.475 82 C HN 0.008 8.243 8.230 0.008 0.000 0.331 83 P HA -0.025 4.431 4.420 0.060 0.000 0.267 83 P C -1.228 176.114 177.300 0.071 0.000 1.201 83 P CA 1.514 64.645 63.100 0.052 0.000 0.775 83 P CB 0.237 31.960 31.700 0.039 0.000 0.854 84 S N 0.359 116.116 115.700 0.095 0.000 1.687 84 S HA -0.080 4.453 4.470 0.105 0.000 0.152 84 S C 0.641 175.318 174.600 0.129 0.000 0.619 84 S CA 0.946 59.208 58.200 0.105 0.000 1.520 84 S CB -0.470 62.781 63.200 0.086 0.000 0.855 84 S HN 0.059 8.434 8.310 0.108 0.000 0.296 85 F N 4.361 124.287 119.950 -0.040 0.000 2.529 85 F HA -0.142 4.313 4.527 -0.119 0.000 0.297 85 F C 0.581 176.351 175.800 -0.050 0.000 1.114 85 F CA 0.623 58.580 58.000 -0.072 0.000 1.467 85 F CB -0.503 38.459 39.000 -0.063 0.000 1.096 85 F HN 0.439 8.888 8.300 0.249 0.000 0.586 86 E N -1.195 118.955 120.200 -0.083 0.000 2.011 86 E HA -0.169 3.995 4.350 -0.311 0.000 0.191 86 E C 1.409 177.975 176.600 -0.058 0.000 0.980 86 E CA 2.649 58.962 56.400 -0.145 0.000 0.814 86 E CB -0.686 28.988 29.700 -0.045 0.000 0.775 86 E HN -0.355 7.927 8.360 0.036 0.099 0.454 87 D N -2.445 117.999 120.400 0.073 0.000 2.311 87 D HA -0.158 4.587 4.640 0.176 0.000 0.212 87 D C 1.290 177.752 176.300 0.270 0.000 0.972 87 D CA 2.423 56.540 54.000 0.194 0.000 0.887 87 D CB 0.029 40.989 40.800 0.267 0.000 0.915 87 D HN -0.092 8.331 8.370 0.088 0.000 0.497 88 L N -3.118 118.119 121.223 0.023 0.000 1.961 88 L HA -0.130 3.676 4.340 -0.889 0.000 0.209 88 L C -0.175 176.527 176.870 -0.281 0.000 1.075 88 L CA 1.988 56.597 54.840 -0.385 0.000 0.749 88 L CB 0.466 42.311 42.059 -0.357 0.000 0.890 88 L HN -0.585 7.663 8.230 -0.003 -0.020 0.433 89 R N -1.945 118.397 120.500 -0.264 0.000 2.459 89 R HA -0.043 4.221 4.340 -0.127 0.000 0.281 89 R C -0.677 175.531 176.300 -0.154 0.000 1.050 89 R CA -0.211 55.756 56.100 -0.221 0.000 1.055 89 R CB 0.505 30.603 30.300 -0.338 0.000 1.045 89 R HN -0.557 7.507 8.270 -0.344 0.000 0.495 90 R N -0.842 119.624 120.500 -0.057 0.000 3.863 90 R HA -0.226 4.115 4.340 0.001 0.000 0.313 90 R C -1.119 175.197 176.300 0.026 0.000 1.202 90 R CA 1.812 57.897 56.100 -0.025 0.000 0.852 90 R CB -1.500 28.755 30.300 -0.075 0.000 1.292 90 R HN 0.594 8.847 8.270 -0.028 0.000 0.519 91 S N -4.586 111.174 115.700 0.100 0.000 2.490 91 S HA 0.184 4.714 4.470 0.100 0.000 0.280 91 S C 0.356 175.117 174.600 0.267 0.000 1.048 91 S CA 0.515 58.807 58.200 0.154 0.000 1.263 91 S CB 1.574 64.868 63.200 0.157 0.000 1.053 91 S HN -0.414 7.924 8.310 0.126 0.047 0.538 92 W N 2.216 123.519 121.300 0.004 0.000 2.305 92 W HA -0.359 4.315 4.660 0.024 0.000 0.308 92 W C 0.315 176.837 176.519 0.006 0.000 1.226 92 W CA 2.570 59.925 57.345 0.015 0.000 1.253 92 W CB 0.127 29.601 29.460 0.023 0.000 1.146 92 W HN -0.641 7.800 8.180 0.436 0.000 0.507 93 E N -3.276 117.031 120.200 0.179 0.000 4.472 93 E HA -0.075 4.291 4.350 0.027 0.000 0.578 93 E C 0.179 176.776 176.600 -0.006 0.000 0.804 93 E CA 0.867 57.301 56.400 0.056 0.000 3.893 93 E CB 0.277 30.014 29.700 0.062 0.000 2.177 93 E HN -0.274 8.217 8.360 0.231 0.007 0.334 94 I N -3.438 117.123 120.570 -0.015 0.000 2.621 94 I HA 0.210 4.341 4.170 -0.065 0.000 0.276 94 I C -0.941 175.153 176.117 -0.038 0.000 1.118 94 I CA -1.088 60.185 61.300 -0.044 0.000 1.159 94 I CB -0.767 37.202 38.000 -0.052 0.000 1.357 94 I HN 0.150 8.359 8.210 -0.002 0.000 0.513 95 E N 0.000 120.180 120.200 -0.033 0.000 2.725 95 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 95 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 95 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 95 E HN 0.000 8.343 8.360 -0.028 0.000 0.440