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 1zq3_3_P DATA FIRST_RESID 1 DATA SEQUENCE GPRRTRTTFT SSQIAELEQH FLQGRYLTAP RLADLSAKLA LGTAQVKIWF DATA SEQUENCE KNRRRRHKIQ SDQHKDQS 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 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.906 174.900 0.009 0.000 0.946 1 G CA 0.000 45.106 45.100 0.009 0.000 0.502 2 P HA -0.055 4.370 4.420 0.008 0.000 0.218 2 P C -0.557 176.749 177.300 0.010 0.000 1.146 2 P CA 0.466 63.571 63.100 0.008 0.000 0.813 2 P CB 0.350 32.054 31.700 0.007 0.000 0.778 3 R N -4.002 116.504 120.500 0.011 0.000 2.643 3 R HA 0.164 4.513 4.340 0.015 0.000 0.269 3 R C -2.049 174.261 176.300 0.017 0.000 1.037 3 R CA -0.596 55.513 56.100 0.014 0.000 0.894 3 R CB 1.518 31.826 30.300 0.013 0.000 1.238 3 R HN -0.775 7.482 8.270 0.011 0.020 0.459 4 R N -0.284 120.229 120.500 0.022 0.000 2.517 4 R HA 0.180 4.534 4.340 0.023 0.000 0.228 4 R C -1.307 175.013 176.300 0.035 0.000 0.950 4 R CA 0.929 57.044 56.100 0.025 0.000 1.314 4 R CB 0.724 31.037 30.300 0.022 0.000 1.739 4 R HN 0.587 8.871 8.270 0.024 0.000 0.481 5 T N -3.528 111.050 114.554 0.040 0.000 2.654 5 T HA 0.192 4.584 4.350 0.069 0.000 0.289 5 T C -0.951 173.779 174.700 0.050 0.000 1.062 5 T CA -1.029 61.106 62.100 0.058 0.000 1.041 5 T CB 1.991 70.897 68.868 0.064 0.000 1.417 5 T HN -0.725 7.534 8.240 0.033 0.000 0.510 6 R N -1.243 119.292 120.500 0.057 0.000 2.676 6 R HA 0.273 4.625 4.340 0.019 0.000 0.241 6 R C -1.493 174.809 176.300 0.004 0.000 0.964 6 R CA 0.452 56.568 56.100 0.027 0.000 1.054 6 R CB 1.293 31.606 30.300 0.022 0.000 1.603 6 R HN 0.501 8.821 8.270 0.084 0.000 0.577 7 T N 0.511 115.075 114.554 0.017 0.000 3.291 7 T HA 0.134 4.459 4.350 -0.042 0.000 0.344 7 T C -1.792 172.941 174.700 0.056 0.000 1.293 7 T CA -0.132 61.944 62.100 -0.040 0.000 1.108 7 T CB 1.939 70.688 68.868 -0.199 0.000 1.231 7 T HN -0.618 7.662 8.240 0.066 0.000 0.474 8 T N 6.061 120.648 114.554 0.054 0.000 2.749 8 T HA 0.237 4.748 4.350 0.269 0.000 0.287 8 T C -0.624 174.148 174.700 0.119 0.000 0.970 8 T CA -0.388 61.801 62.100 0.148 0.000 0.980 8 T CB 0.596 69.516 68.868 0.088 0.000 0.924 8 T HN 0.095 8.335 8.240 0.000 0.000 0.456 9 F N 7.571 127.528 119.950 0.011 0.000 2.408 9 F HA 0.357 5.077 4.527 -0.009 -0.199 0.303 9 F C 1.078 176.876 175.800 -0.005 0.000 1.268 9 F CA -0.319 57.681 58.000 0.001 0.000 1.218 9 F CB 1.423 40.428 39.000 0.008 0.000 1.283 9 F HN 0.374 9.092 8.300 0.698 0.000 0.545 10 T N -2.626 112.027 114.554 0.165 0.000 2.901 10 T HA 0.305 4.703 4.350 0.081 0.000 0.293 10 T C 0.645 175.392 174.700 0.078 0.000 1.084 10 T CA -1.453 60.699 62.100 0.086 0.000 1.008 10 T CB 3.508 72.396 68.868 0.033 0.000 1.170 10 T HN 0.016 8.552 8.240 0.160 -0.200 0.509 11 S N 3.072 118.802 115.700 0.051 0.000 2.370 11 S HA -0.332 4.164 4.470 0.044 0.000 0.226 11 S C 1.827 176.442 174.600 0.025 0.000 1.033 11 S CA 3.602 61.825 58.200 0.038 0.000 1.011 11 S CB -0.375 62.841 63.200 0.028 0.000 0.852 11 S HN 0.574 8.911 8.310 0.045 0.000 0.457 12 S N 0.333 116.043 115.700 0.017 0.000 2.406 12 S HA -0.252 4.221 4.470 0.005 0.000 0.228 12 S C 1.732 176.328 174.600 -0.007 0.000 1.020 12 S CA 2.962 61.165 58.200 0.005 0.000 0.965 12 S CB -0.555 62.647 63.200 0.003 0.000 0.798 12 S HN -0.084 8.220 8.310 0.020 0.018 0.488 13 Q N 2.178 121.974 119.800 -0.005 0.000 2.084 13 Q HA -0.391 3.921 4.340 -0.047 0.000 0.202 13 Q C 2.340 178.284 176.000 -0.094 0.000 0.978 13 Q CA 3.437 59.221 55.803 -0.032 0.000 0.844 13 Q CB -0.077 28.660 28.738 -0.002 0.000 0.898 13 Q HN -0.763 7.515 8.270 0.013 0.000 0.426 14 I N -1.001 119.533 120.570 -0.060 0.000 2.361 14 I HA -0.481 3.462 4.170 -0.379 0.000 0.251 14 I C 1.508 177.567 176.117 -0.097 0.000 1.133 14 I CA 3.373 64.594 61.300 -0.132 0.000 1.413 14 I CB -0.611 37.406 38.000 0.029 0.000 1.073 14 I HN -0.422 7.799 8.210 0.017 0.000 0.424 15 A N 0.950 123.747 122.820 -0.038 0.000 1.858 15 A HA -0.385 3.939 4.320 0.006 0.000 0.216 15 A C 2.089 179.648 177.584 -0.043 0.000 1.190 15 A CA 3.360 55.386 52.037 -0.018 0.000 0.617 15 A CB -1.057 17.941 19.000 -0.005 0.000 0.827 15 A HN -0.383 7.631 8.150 -0.024 0.122 0.443 16 E N -1.093 119.082 120.200 -0.040 0.000 2.058 16 E HA -0.295 4.065 4.350 0.017 0.000 0.194 16 E C 2.645 179.238 176.600 -0.012 0.000 0.997 16 E CA 2.530 58.939 56.400 0.015 0.000 0.801 16 E CB -0.499 29.237 29.700 0.060 0.000 0.746 16 E HN -0.436 7.902 8.360 -0.036 0.000 0.450 17 L N -1.192 119.889 121.223 -0.237 0.000 2.056 17 L HA -0.378 3.822 4.340 -0.232 0.000 0.207 17 L C 2.351 178.954 176.870 -0.445 0.000 1.078 17 L CA 3.115 57.610 54.840 -0.574 0.000 0.749 17 L CB -0.137 41.025 42.059 -1.495 0.000 0.901 17 L HN 0.032 8.104 8.230 -0.264 0.000 0.433 18 E N -1.203 118.891 120.200 -0.177 0.000 2.051 18 E HA -0.459 4.148 4.350 0.428 0.000 0.192 18 E C 2.322 179.062 176.600 0.233 0.000 0.991 18 E CA 3.638 60.167 56.400 0.214 0.000 0.799 18 E CB -0.317 29.500 29.700 0.195 0.000 0.748 18 E HN -0.002 8.217 8.360 -0.235 0.000 0.449 19 Q N -1.175 118.639 119.800 0.024 0.000 2.079 19 Q HA -0.253 4.062 4.340 -0.041 0.000 0.200 19 Q C 2.449 178.352 176.000 -0.162 0.000 0.974 19 Q CA 2.368 58.107 55.803 -0.108 0.000 0.840 19 Q CB -0.271 28.292 28.738 -0.291 0.000 0.898 19 Q HN -0.346 7.838 8.270 -0.027 0.070 0.430 20 H N -2.764 116.368 119.070 0.104 0.000 2.436 20 H HA -0.075 4.532 4.556 0.086 0.000 0.294 20 H C 2.398 177.850 175.328 0.207 0.000 1.048 20 H CA 2.479 58.603 56.048 0.125 0.000 1.353 20 H CB 0.531 30.359 29.762 0.111 0.000 1.414 20 H HN -0.290 7.994 8.280 0.006 0.000 0.536 21 F N 3.226 123.303 119.950 0.213 0.000 2.154 21 F HA -0.295 4.641 4.527 0.391 -0.174 0.301 21 F C 2.006 177.874 175.800 0.112 0.000 1.087 21 F CA 3.029 61.130 58.000 0.168 0.000 1.274 21 F CB -0.040 38.932 39.000 -0.046 0.000 1.009 21 F HN -0.299 8.257 8.300 0.427 0.000 0.485 22 L N -3.600 117.449 121.223 -0.290 0.000 2.129 22 L HA -0.410 3.522 4.340 -0.680 0.000 0.212 22 L C 2.114 178.858 176.870 -0.209 0.000 1.087 22 L CA 2.541 57.176 54.840 -0.342 0.000 0.757 22 L CB -1.084 40.904 42.059 -0.118 0.000 0.896 22 L HN 0.022 8.291 8.230 0.065 0.000 0.434 23 Q N -4.730 115.029 119.800 -0.069 0.000 2.408 23 Q HA 0.044 4.377 4.340 -0.012 0.000 0.205 23 Q C 0.050 176.073 176.000 0.038 0.000 0.919 23 Q CA -0.606 55.201 55.803 0.007 0.000 0.932 23 Q CB 0.730 29.517 28.738 0.082 0.000 1.058 23 Q HN -0.347 7.729 8.270 -0.018 0.183 0.517 24 G N -2.183 106.646 108.800 0.048 0.000 2.107 24 G HA2 0.120 4.146 3.960 0.111 0.000 0.297 24 G HA3 0.120 4.196 3.960 0.194 0.000 0.297 24 G C -0.922 174.133 174.900 0.258 0.000 1.543 24 G CA 0.316 45.505 45.100 0.148 0.000 1.115 24 G HN -0.454 7.624 8.290 -0.022 0.199 0.550 25 R N 1.450 122.045 120.500 0.159 0.000 2.241 25 R HA -0.185 4.175 4.340 0.034 0.000 0.224 25 R C -0.916 175.624 176.300 0.400 0.000 1.101 25 R CA 0.523 56.736 56.100 0.189 0.000 0.995 25 R CB 0.201 30.574 30.300 0.122 0.000 0.870 25 R HN 0.243 8.587 8.270 0.124 0.000 0.463 26 Y N -3.342 117.186 120.300 0.380 0.000 2.331 26 Y HA 0.077 4.847 4.550 0.366 0.000 0.334 26 Y C -0.936 174.990 175.900 0.043 0.000 0.960 26 Y CA -2.110 56.142 58.100 0.254 0.000 1.130 26 Y CB 1.818 40.349 38.460 0.118 0.000 1.164 26 Y HN -0.705 7.892 8.280 0.596 0.041 0.458 27 L N 3.873 124.962 121.223 -0.222 0.000 2.525 27 L HA -0.058 4.068 4.340 -0.357 0.000 0.278 27 L C 0.317 177.130 176.870 -0.095 0.000 1.218 27 L CA 1.107 55.721 54.840 -0.376 0.000 0.878 27 L CB 0.450 42.125 42.059 -0.640 0.000 1.127 27 L HN 0.201 8.297 8.230 -0.223 0.000 0.492 28 T N -0.179 114.328 114.554 -0.078 0.000 2.926 28 T HA 0.179 4.517 4.350 -0.020 0.000 0.289 28 T C 0.235 174.906 174.700 -0.049 0.000 1.054 28 T CA -2.335 59.745 62.100 -0.034 0.000 1.015 28 T CB 3.019 71.885 68.868 -0.004 0.000 1.167 28 T HN -0.309 7.864 8.240 -0.112 0.000 0.526 29 A N 0.470 123.272 122.820 -0.030 0.000 1.917 29 A HA -0.142 4.157 4.320 -0.035 0.000 0.219 29 A C -0.189 177.379 177.584 -0.027 0.000 1.182 29 A CA 3.978 55.998 52.037 -0.028 0.000 0.633 29 A CB -2.463 16.527 19.000 -0.017 0.000 0.819 29 A HN 0.703 8.841 8.150 -0.020 0.000 0.448 30 P HA -0.119 4.289 4.420 -0.019 0.000 0.216 30 P C 1.981 179.270 177.300 -0.019 0.000 1.153 30 P CA 2.091 65.181 63.100 -0.017 0.000 0.844 30 P CB -0.600 31.095 31.700 -0.009 0.000 0.787 31 R N -1.527 118.964 120.500 -0.015 0.000 2.097 31 R HA -0.293 4.058 4.340 0.019 0.000 0.236 31 R C 2.391 178.677 176.300 -0.023 0.000 1.135 31 R CA 2.355 58.454 56.100 -0.002 0.000 0.934 31 R CB -1.364 28.930 30.300 -0.010 0.000 0.846 31 R HN -0.709 7.551 8.270 -0.016 0.000 0.431 32 L N -0.744 120.442 121.223 -0.062 0.000 1.990 32 L HA -0.427 3.883 4.340 -0.050 0.000 0.213 32 L C 1.495 178.347 176.870 -0.030 0.000 1.072 32 L CA 3.558 58.363 54.840 -0.057 0.000 0.755 32 L CB -0.422 41.592 42.059 -0.074 0.000 0.889 32 L HN -0.149 8.028 8.230 -0.089 0.000 0.432 33 A N -1.515 121.286 122.820 -0.032 0.000 1.873 33 A HA -0.505 3.798 4.320 -0.028 0.000 0.218 33 A C 1.753 179.312 177.584 -0.043 0.000 1.193 33 A CA 3.271 55.289 52.037 -0.031 0.000 0.629 33 A CB -1.002 17.981 19.000 -0.027 0.000 0.826 33 A HN -0.000 8.042 8.150 -0.034 0.087 0.447 34 D N -1.277 119.091 120.400 -0.053 0.000 2.117 34 D HA -0.218 4.376 4.640 -0.077 0.000 0.197 34 D C 2.256 178.483 176.300 -0.122 0.000 0.987 34 D CA 3.429 57.377 54.000 -0.087 0.000 0.829 34 D CB 0.221 40.964 40.800 -0.095 0.000 0.961 34 D HN -0.345 7.999 8.370 -0.044 0.000 0.460 35 L N -1.184 119.985 121.223 -0.090 0.000 2.093 35 L HA -0.247 4.018 4.340 -0.126 0.000 0.208 35 L C 1.830 178.671 176.870 -0.048 0.000 1.085 35 L CA 2.431 57.229 54.840 -0.070 0.000 0.755 35 L CB -0.711 41.369 42.059 0.035 0.000 0.904 35 L HN 0.033 8.231 8.230 -0.053 0.000 0.435 36 S N -0.328 115.352 115.700 -0.034 0.000 2.419 36 S HA -0.332 4.184 4.470 -0.038 -0.069 0.235 36 S C 1.669 176.240 174.600 -0.048 0.000 1.019 36 S CA 3.105 61.283 58.200 -0.037 0.000 0.982 36 S CB -0.488 62.696 63.200 -0.026 0.000 0.789 36 S HN 0.513 8.626 8.310 -0.029 0.180 0.490 37 A N 1.338 124.126 122.820 -0.054 0.000 1.854 37 A HA -0.100 4.193 4.320 -0.045 0.000 0.214 37 A C 1.976 179.526 177.584 -0.055 0.000 1.192 37 A CA 2.759 54.765 52.037 -0.052 0.000 0.611 37 A CB -0.373 18.596 19.000 -0.053 0.000 0.832 37 A HN -0.287 7.703 8.150 -0.058 0.125 0.442 38 K N -3.046 117.312 120.400 -0.070 0.000 2.137 38 K HA -0.151 4.143 4.320 -0.045 0.000 0.202 38 K C 1.879 178.455 176.600 -0.040 0.000 1.052 38 K CA 2.107 58.358 56.287 -0.061 0.000 0.961 38 K CB 0.521 32.957 32.500 -0.108 0.000 0.741 38 K HN -0.518 7.680 8.250 -0.087 0.000 0.452 39 L N -3.475 117.718 121.223 -0.049 0.000 2.492 39 L HA -0.023 4.289 4.340 -0.047 0.000 0.223 39 L C -0.629 176.193 176.870 -0.079 0.000 1.132 39 L CA -0.706 54.099 54.840 -0.059 0.000 0.850 39 L CB -0.098 41.915 42.059 -0.075 0.000 0.966 39 L HN -0.139 8.057 8.230 -0.056 0.000 0.454 40 A N -2.738 120.038 122.820 -0.072 0.000 2.237 40 A HA -0.322 4.084 4.320 -0.062 -0.124 0.281 40 A C -1.091 176.434 177.584 -0.097 0.000 1.414 40 A CA 0.777 52.770 52.037 -0.072 0.000 0.733 40 A CB -1.798 17.166 19.000 -0.059 0.000 1.168 40 A HN -0.325 7.729 8.150 -0.063 0.058 0.347 41 L N -5.540 115.624 121.223 -0.098 0.000 2.999 41 L HA 0.432 4.705 4.340 -0.111 0.000 0.274 41 L C -1.007 175.814 176.870 -0.081 0.000 1.044 41 L CA -1.474 53.293 54.840 -0.122 0.000 0.943 41 L CB 1.644 43.567 42.059 -0.227 0.000 1.522 41 L HN -0.501 7.683 8.230 -0.078 0.000 0.400 42 G N -2.549 106.207 108.800 -0.073 0.000 2.491 42 G HA2 -0.025 3.917 3.960 -0.030 0.000 0.242 42 G HA3 -0.025 3.918 3.960 -0.027 0.000 0.242 42 G C 0.717 175.611 174.900 -0.010 0.000 1.266 42 G CA 0.025 45.104 45.100 -0.035 0.000 0.844 42 G HN 0.395 8.627 8.290 -0.096 0.000 0.571 43 T N 0.449 115.003 114.554 -0.001 0.000 2.822 43 T HA -0.463 3.892 4.350 0.009 0.000 0.270 43 T C 1.481 176.203 174.700 0.038 0.000 1.064 43 T CA 3.666 65.773 62.100 0.012 0.000 1.131 43 T CB -0.374 68.496 68.868 0.003 0.000 0.858 43 T HN 0.442 8.677 8.240 -0.008 0.000 0.483 44 A N 0.636 123.483 122.820 0.044 0.000 1.930 44 A HA -0.167 4.190 4.320 0.062 0.000 0.217 44 A C 2.292 179.955 177.584 0.132 0.000 1.175 44 A CA 2.394 54.472 52.037 0.070 0.000 0.627 44 A CB -0.967 18.067 19.000 0.057 0.000 0.815 44 A HN -0.007 8.135 8.150 0.028 0.025 0.443 45 Q N -2.110 117.776 119.800 0.143 0.000 2.181 45 Q HA -0.281 4.295 4.340 0.394 0.000 0.205 45 Q C 2.333 178.564 176.000 0.384 0.000 0.980 45 Q CA 3.021 58.996 55.803 0.286 0.000 0.862 45 Q CB -0.575 28.234 28.738 0.119 0.000 0.905 45 Q HN -0.225 8.093 8.270 0.081 0.000 0.429 46 V N -0.180 119.892 119.914 0.262 0.000 2.346 46 V HA -0.484 3.907 4.120 0.452 0.000 0.244 46 V C 1.431 177.759 176.094 0.390 0.000 1.037 46 V CA 3.595 66.098 62.300 0.339 0.000 1.029 46 V CB -0.464 31.466 31.823 0.179 0.000 0.663 46 V HN -0.710 7.561 8.190 0.160 0.015 0.454 47 K N 0.516 121.026 120.400 0.184 0.000 2.034 47 K HA -0.410 3.934 4.320 0.040 0.000 0.214 47 K C 2.618 179.336 176.600 0.198 0.000 1.051 47 K CA 3.582 59.944 56.287 0.124 0.000 0.931 47 K CB -0.272 32.266 32.500 0.063 0.000 0.715 47 K HN -0.963 7.362 8.250 0.125 0.000 0.446 48 I N -1.377 119.321 120.570 0.214 0.000 2.179 48 I HA -0.494 3.743 4.170 0.113 0.000 0.242 48 I C 1.408 177.637 176.117 0.187 0.000 1.088 48 I CA 3.818 65.224 61.300 0.177 0.000 1.357 48 I CB -0.090 38.022 38.000 0.187 0.000 1.051 48 I HN 0.217 8.444 8.210 0.213 0.111 0.409 49 W N 0.581 121.946 121.300 0.107 0.000 2.358 49 W HA -0.446 4.134 4.660 -0.133 0.000 0.303 49 W C 1.790 178.328 176.519 0.032 0.000 1.208 49 W CA 4.426 61.780 57.345 0.016 0.000 1.274 49 W CB 0.019 29.532 29.460 0.088 0.000 1.138 49 W HN 0.045 8.408 8.180 0.485 0.108 0.515 50 F N -1.767 118.179 119.950 -0.006 0.000 2.234 50 F HA -0.563 3.560 4.527 -0.673 0.000 0.299 50 F C 1.955 177.572 175.800 -0.304 0.000 1.087 50 F CA 4.805 62.658 58.000 -0.245 0.000 1.340 50 F CB 0.074 39.109 39.000 0.060 0.000 1.031 50 F HN 0.219 9.008 8.300 0.816 0.000 0.500 51 K N -0.526 119.884 120.400 0.017 0.000 2.007 51 K HA -0.421 3.874 4.320 -0.042 0.000 0.206 51 K C 2.131 178.654 176.600 -0.130 0.000 1.047 51 K CA 3.893 60.155 56.287 -0.041 0.000 0.937 51 K CB -0.135 32.371 32.500 0.009 0.000 0.718 51 K HN 0.232 8.439 8.250 0.107 0.107 0.438 52 N N -1.011 117.592 118.700 -0.161 0.000 2.309 52 N HA -0.268 4.387 4.740 -0.142 0.000 0.182 52 N C 1.781 177.109 175.510 -0.303 0.000 1.018 52 N CA 2.753 55.688 53.050 -0.191 0.000 0.876 52 N CB -0.525 37.873 38.487 -0.148 0.000 0.972 52 N HN 0.111 8.423 8.380 -0.113 0.000 0.434 53 R N 1.088 121.266 120.500 -0.538 0.000 2.073 53 R HA -0.409 3.594 4.340 -0.562 0.000 0.234 53 R C 2.109 178.129 176.300 -0.468 0.000 1.134 53 R CA 3.869 59.549 56.100 -0.701 0.000 0.952 53 R CB -0.061 29.401 30.300 -1.398 0.000 0.850 53 R HN 0.250 8.153 8.270 -0.610 0.000 0.433 54 R N -1.303 118.954 120.500 -0.405 0.000 2.082 54 R HA -0.415 3.762 4.340 -0.271 0.000 0.234 54 R C 2.387 178.610 176.300 -0.128 0.000 1.136 54 R CA 4.001 59.953 56.100 -0.247 0.000 0.935 54 R CB -0.317 29.869 30.300 -0.190 0.000 0.842 54 R HN -0.130 7.894 8.270 -0.410 0.000 0.430 55 R N -1.838 118.590 120.500 -0.120 0.000 2.113 55 R HA -0.352 3.952 4.340 -0.060 0.000 0.244 55 R C 2.716 178.971 176.300 -0.076 0.000 1.142 55 R CA 2.431 58.481 56.100 -0.083 0.000 0.953 55 R CB -0.945 29.307 30.300 -0.080 0.000 0.860 55 R HN -0.461 7.722 8.270 -0.145 0.000 0.438 56 R N -0.904 119.539 120.500 -0.095 0.000 2.083 56 R HA -0.320 3.954 4.340 -0.111 0.000 0.237 56 R C 2.593 178.849 176.300 -0.074 0.000 1.137 56 R CA 3.788 59.834 56.100 -0.091 0.000 0.951 56 R CB -0.277 29.965 30.300 -0.096 0.000 0.851 56 R HN 0.329 8.412 8.270 -0.133 0.107 0.434 57 H N -0.825 118.140 119.070 -0.176 0.000 2.363 57 H HA -0.112 4.373 4.556 -0.117 0.000 0.301 57 H C 2.366 177.642 175.328 -0.085 0.000 1.074 57 H CA 3.289 59.254 56.048 -0.138 0.000 1.354 57 H CB 0.518 30.173 29.762 -0.179 0.000 1.397 57 H HN -0.085 8.251 8.280 0.094 0.000 0.516 58 K N -0.281 120.137 120.400 0.030 0.000 2.097 58 K HA -0.295 4.035 4.320 0.017 0.000 0.206 58 K C 2.262 178.855 176.600 -0.011 0.000 1.049 58 K CA 3.140 59.430 56.287 0.006 0.000 0.933 58 K CB -0.321 32.179 32.500 0.001 0.000 0.717 58 K HN 0.107 8.370 8.250 0.022 0.000 0.442 59 I N 0.623 121.176 120.570 -0.029 0.000 2.202 59 I HA -0.554 3.603 4.170 -0.023 0.000 0.242 59 I C 2.007 178.106 176.117 -0.031 0.000 1.091 59 I CA 3.571 64.849 61.300 -0.036 0.000 1.368 59 I CB -0.145 37.822 38.000 -0.055 0.000 1.058 59 I HN -0.115 8.074 8.210 -0.035 0.000 0.410 60 Q N -0.766 119.001 119.800 -0.054 0.000 2.135 60 Q HA -0.452 3.906 4.340 0.031 0.000 0.204 60 Q C 2.761 178.775 176.000 0.023 0.000 0.981 60 Q CA 3.617 59.409 55.803 -0.018 0.000 0.856 60 Q CB -0.218 28.461 28.738 -0.099 0.000 0.902 60 Q HN 0.364 8.582 8.270 -0.088 0.000 0.425 61 S N -2.832 112.867 115.700 -0.001 0.000 2.399 61 S HA -0.279 4.195 4.470 0.006 0.000 0.231 61 S C 0.631 175.237 174.600 0.011 0.000 1.022 61 S CA 2.489 60.693 58.200 0.007 0.000 0.983 61 S CB 0.024 63.229 63.200 0.008 0.000 0.803 61 S HN -0.640 7.661 8.310 -0.016 0.000 0.480 62 D N -0.363 120.043 120.400 0.010 0.000 2.123 62 D HA -0.109 4.535 4.640 0.007 0.000 0.200 62 D C 0.990 177.300 176.300 0.017 0.000 0.976 62 D CA 2.496 56.502 54.000 0.010 0.000 0.831 62 D CB 0.858 41.660 40.800 0.004 0.000 0.974 62 D HN -0.524 7.707 8.370 0.006 0.142 0.469 63 Q N -5.500 114.323 119.800 0.038 0.000 2.164 63 Q HA 0.063 4.422 4.340 0.032 0.000 0.226 63 Q C 0.377 176.437 176.000 0.100 0.000 0.813 63 Q CA 0.766 56.604 55.803 0.058 0.000 0.978 63 Q CB 1.465 30.235 28.738 0.053 0.000 1.149 63 Q HN -0.432 7.862 8.270 0.040 0.000 0.489 64 H N -0.874 118.173 119.070 -0.038 0.000 3.650 64 H HA 0.166 4.699 4.556 -0.038 0.000 0.260 64 H C -1.298 174.003 175.328 -0.044 0.000 1.194 64 H CA 0.552 56.574 56.048 -0.044 0.000 1.135 64 H CB 2.328 32.055 29.762 -0.058 0.000 1.612 64 H HN 0.091 8.432 8.280 0.100 0.000 0.703 65 K N -0.863 119.519 120.400 -0.030 0.000 2.466 65 K HA 0.247 4.529 4.320 -0.064 0.000 0.260 65 K C -1.924 174.652 176.600 -0.039 0.000 1.011 65 K CA -0.960 55.302 56.287 -0.041 0.000 0.871 65 K CB 2.354 34.848 32.500 -0.011 0.000 1.404 65 K HN -0.619 7.633 8.250 0.004 0.000 0.450 66 D N -0.488 119.891 120.400 -0.036 0.000 2.479 66 D HA 0.172 4.798 4.640 -0.022 0.000 0.246 66 D C -0.683 175.607 176.300 -0.017 0.000 1.336 66 D CA 0.687 54.671 54.000 -0.027 0.000 0.967 66 D CB 0.840 41.620 40.800 -0.034 0.000 1.275 66 D HN 0.043 8.390 8.370 -0.038 0.000 0.577 67 Q N 1.695 121.490 119.800 -0.009 0.000 2.057 67 Q HA 0.296 4.634 4.340 -0.003 0.000 0.216 67 Q C -1.561 174.439 176.000 0.000 0.000 0.788 67 Q CA 0.206 56.008 55.803 -0.003 0.000 1.053 67 Q CB -0.294 28.446 28.738 0.003 0.000 1.210 67 Q HN 0.358 8.623 8.270 -0.008 0.000 0.455 68 S N 0.000 115.699 115.700 -0.002 0.000 0.000 68 S HA 0.000 4.471 4.470 0.001 0.000 0.000 68 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 68 S CB 0.000 63.201 63.200 0.002 0.000 0.000 68 S HN 0.000 8.307 8.310 -0.006 0.000 0.000