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 1hdp_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRKKRTSIET NVRFALEKSF LANQKPTSEE ILLIAEQLHM EKEVIRVWFC DATA SEQUENCE NRRQKEKRIN PCS 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 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 1 R C 0.000 176.295 176.300 -0.008 0.000 0.893 1 R CA 0.000 56.096 56.100 -0.008 0.000 0.921 1 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 2 R N 0.124 120.620 120.500 -0.008 0.000 2.293 2 R HA -0.300 3.940 4.340 -0.008 0.095 0.245 2 R C -0.486 175.809 176.300 -0.009 0.000 1.105 2 R CA 2.215 58.310 56.100 -0.009 0.000 0.916 2 R CB -1.545 28.750 30.300 -0.009 0.000 0.963 2 R HN -0.129 8.136 8.270 -0.008 0.000 0.429 3 K N -0.909 119.485 120.400 -0.009 0.000 3.653 3 K HA -0.288 4.302 4.320 -0.009 -0.275 0.275 3 K C -1.697 174.897 176.600 -0.010 0.000 0.962 3 K CA 1.134 57.416 56.287 -0.009 0.000 0.773 3 K CB -1.732 30.763 32.500 -0.010 0.000 1.463 3 K HN 0.031 8.397 8.250 -0.009 -0.121 0.450 4 K N -0.690 119.704 120.400 -0.010 0.000 3.084 4 K HA 0.068 4.431 4.320 -0.011 -0.049 0.172 4 K C -1.429 175.165 176.600 -0.010 0.000 1.078 4 K CA -0.967 55.313 56.287 -0.011 0.000 0.875 4 K CB 0.870 33.363 32.500 -0.012 0.000 1.064 4 K HN -0.240 7.948 8.250 -0.010 0.056 0.597 5 R N 0.183 120.679 120.500 -0.008 0.000 2.345 5 R HA -0.006 4.331 4.340 -0.006 0.000 0.331 5 R C -0.609 175.688 176.300 -0.005 0.000 1.067 5 R CA -0.225 55.871 56.100 -0.006 0.000 0.962 5 R CB -0.861 29.437 30.300 -0.004 0.000 0.987 5 R HN -0.207 8.070 8.270 -0.008 -0.012 0.451 6 T N 3.994 118.546 114.554 -0.003 0.000 2.589 6 T HA -0.189 4.193 4.350 -0.001 -0.033 0.342 6 T C -0.371 174.331 174.700 0.003 0.000 1.044 6 T CA 0.623 62.723 62.100 -0.001 0.000 1.020 6 T CB 0.312 69.180 68.868 -0.001 0.000 1.070 6 T HN -0.396 7.803 8.240 -0.004 0.038 0.524 7 S N -4.313 111.391 115.700 0.006 0.000 4.712 7 S HA -0.086 4.306 4.470 0.011 0.084 0.036 7 S C -1.355 173.260 174.600 0.026 0.000 0.862 7 S CA 0.498 58.705 58.200 0.011 0.000 0.894 7 S CB -0.829 62.376 63.200 0.008 0.000 0.319 7 S HN 0.221 8.591 8.310 0.005 -0.057 0.805 8 I N 0.416 121.005 120.570 0.032 0.000 3.944 8 I HA 0.286 4.497 4.170 0.068 0.000 0.259 8 I C -0.951 175.204 176.117 0.063 0.000 1.337 8 I CA -1.294 60.043 61.300 0.062 0.000 1.104 8 I CB 2.608 40.653 38.000 0.075 0.000 1.465 8 I HN -0.741 7.258 8.210 0.023 0.225 0.564 9 E N -3.823 116.411 120.200 0.058 0.000 1.828 9 E HA -0.032 4.339 4.350 0.035 0.000 0.253 9 E C -1.047 175.571 176.600 0.029 0.000 1.065 9 E CA 0.987 57.410 56.400 0.039 0.000 1.718 9 E CB 1.876 31.592 29.700 0.027 0.000 3.776 9 E HN -0.157 8.137 8.360 0.063 0.103 0.951 10 T N 0.834 115.401 114.554 0.020 0.000 2.541 10 T HA 0.383 4.737 4.350 0.006 0.000 0.222 10 T C 0.226 174.921 174.700 -0.009 0.000 0.819 10 T CA -1.272 60.830 62.100 0.003 0.000 1.203 10 T CB 0.612 69.479 68.868 -0.002 0.000 1.640 10 T HN -0.643 7.611 8.240 0.025 0.000 0.507 11 N N 2.251 120.943 118.700 -0.013 0.000 2.184 11 N HA -0.332 4.429 4.740 0.035 0.000 0.190 11 N C 1.785 177.277 175.510 -0.031 0.000 1.011 11 N CA 2.847 55.898 53.050 0.002 0.000 0.867 11 N CB -0.625 37.857 38.487 -0.008 0.000 0.993 11 N HN 0.252 8.623 8.380 -0.016 0.000 0.433 12 V N 0.385 120.242 119.914 -0.094 0.000 2.295 12 V HA -0.393 3.608 4.120 -0.198 0.000 0.246 12 V C 0.891 176.759 176.094 -0.377 0.000 1.049 12 V CA 2.984 65.156 62.300 -0.213 0.000 1.024 12 V CB -0.047 31.638 31.823 -0.231 0.000 0.648 12 V HN -0.210 7.884 8.190 -0.075 0.051 0.447 13 R N 0.303 120.587 120.500 -0.361 0.000 2.127 13 R HA -0.372 3.202 4.340 -1.277 0.000 0.238 13 R C 2.104 178.318 176.300 -0.143 0.000 1.134 13 R CA 2.999 58.855 56.100 -0.406 0.000 0.975 13 R CB -1.056 29.360 30.300 0.193 0.000 0.865 13 R HN -0.555 7.513 8.270 -0.201 0.082 0.447 14 F N 0.575 120.448 119.950 -0.128 0.000 2.095 14 F HA -0.334 4.187 4.527 -0.009 0.000 0.298 14 F C 0.684 176.429 175.800 -0.092 0.000 1.104 14 F CA 1.268 59.231 58.000 -0.063 0.000 1.232 14 F CB -0.649 38.324 39.000 -0.044 0.000 0.987 14 F HN -0.639 7.673 8.300 0.051 0.018 0.475 15 A N -1.639 121.079 122.820 -0.169 0.000 2.014 15 A HA -0.184 4.016 4.320 -0.200 0.000 0.218 15 A C 2.263 179.739 177.584 -0.179 0.000 1.163 15 A CA 2.641 54.562 52.037 -0.193 0.000 0.652 15 A CB -0.751 18.147 19.000 -0.169 0.000 0.808 15 A HN -0.615 7.370 8.150 -0.133 0.085 0.449 16 L N -2.193 118.814 121.223 -0.359 0.000 2.217 16 L HA -0.243 4.007 4.340 -0.150 0.000 0.211 16 L C 1.942 178.757 176.870 -0.093 0.000 1.107 16 L CA 1.389 55.944 54.840 -0.474 0.000 0.783 16 L CB -1.713 39.326 42.059 -1.700 0.000 0.919 16 L HN 0.483 8.198 8.230 -0.445 0.248 0.442 17 E N 0.352 120.547 120.200 -0.009 0.000 2.021 17 E HA -0.487 4.095 4.350 0.387 0.000 0.200 17 E C 2.138 178.861 176.600 0.205 0.000 1.015 17 E CA 3.896 60.424 56.400 0.213 0.000 0.824 17 E CB -0.441 29.367 29.700 0.181 0.000 0.762 17 E HN 0.022 8.156 8.360 -0.116 0.157 0.454 18 K N -2.522 117.940 120.400 0.104 0.000 2.211 18 K HA -0.217 4.165 4.320 0.105 0.000 0.203 18 K C 2.715 179.366 176.600 0.085 0.000 1.050 18 K CA 2.583 58.920 56.287 0.083 0.000 0.945 18 K CB -0.130 32.388 32.500 0.030 0.000 0.732 18 K HN -0.565 7.716 8.250 0.051 0.000 0.451 19 S N -0.226 115.527 115.700 0.089 0.000 2.414 19 S HA -0.177 4.312 4.470 0.031 0.000 0.227 19 S C 1.651 176.327 174.600 0.127 0.000 1.022 19 S CA 2.562 60.806 58.200 0.073 0.000 0.958 19 S CB -0.213 63.014 63.200 0.045 0.000 0.797 19 S HN -0.737 7.484 8.310 0.075 0.134 0.493 20 F N 4.472 124.526 119.950 0.173 0.000 2.046 20 F HA -0.326 4.340 4.527 0.232 0.000 0.297 20 F C 0.848 176.726 175.800 0.129 0.000 1.123 20 F CA 3.368 61.514 58.000 0.243 0.000 1.199 20 F CB -0.007 39.260 39.000 0.446 0.000 0.972 20 F HN 0.114 8.408 8.300 0.367 0.226 0.474 21 L N -3.465 117.771 121.223 0.021 0.000 2.191 21 L HA -0.325 3.844 4.340 -0.286 0.000 0.212 21 L C 1.675 178.499 176.870 -0.078 0.000 1.103 21 L CA 2.068 56.848 54.840 -0.099 0.000 0.769 21 L CB 0.271 42.356 42.059 0.044 0.000 0.908 21 L HN -0.584 7.806 8.230 0.267 0.000 0.438 22 A N -2.329 120.469 122.820 -0.036 0.000 1.898 22 A HA -0.199 4.103 4.320 -0.031 0.000 0.216 22 A C 0.309 177.856 177.584 -0.062 0.000 1.181 22 A CA 1.742 53.756 52.037 -0.037 0.000 0.620 22 A CB 0.408 19.396 19.000 -0.021 0.000 0.819 22 A HN -0.592 7.410 8.150 0.002 0.149 0.442 23 N N -4.755 113.896 118.700 -0.083 0.000 2.371 23 N HA 0.183 4.872 4.740 -0.086 0.000 0.280 23 N C -2.141 173.291 175.510 -0.129 0.000 1.084 23 N CA 0.171 53.163 53.050 -0.096 0.000 0.892 23 N CB 3.018 41.452 38.487 -0.088 0.000 1.653 23 N HN -0.633 7.693 8.380 -0.078 0.007 0.480 24 Q N 1.220 120.941 119.800 -0.132 0.000 2.155 24 Q HA 0.055 4.317 4.340 -0.131 0.000 0.220 24 Q C -1.597 174.343 176.000 -0.101 0.000 0.819 24 Q CA -0.079 55.648 55.803 -0.127 0.000 1.032 24 Q CB 1.154 29.809 28.738 -0.138 0.000 1.151 24 Q HN 0.121 8.320 8.270 -0.118 0.000 0.487 25 K N -1.422 118.912 120.400 -0.110 0.000 2.842 25 K HA 0.454 4.728 4.320 -0.077 0.000 0.176 25 K C -2.880 173.656 176.600 -0.106 0.000 1.080 25 K CA -2.921 53.314 56.287 -0.087 0.000 0.954 25 K CB -0.405 32.062 32.500 -0.054 0.000 1.203 25 K HN -0.176 7.925 8.250 -0.116 0.080 0.611 26 P HA 0.034 4.367 4.420 -0.146 0.000 0.271 26 P C -1.012 176.239 177.300 -0.081 0.000 1.220 26 P CA -0.028 62.974 63.100 -0.164 0.000 0.768 26 P CB 0.205 31.724 31.700 -0.303 0.000 0.848 27 T N 2.624 117.143 114.554 -0.058 0.000 2.833 27 T HA 0.017 4.354 4.350 -0.022 0.000 0.292 27 T C 1.134 175.826 174.700 -0.014 0.000 1.031 27 T CA -1.396 60.687 62.100 -0.029 0.000 0.937 27 T CB 0.679 69.531 68.868 -0.025 0.000 1.256 27 T HN -0.347 7.853 8.240 -0.067 0.000 0.551 28 S N -0.207 115.491 115.700 -0.003 0.000 2.371 28 S HA -0.217 4.262 4.470 0.016 0.000 0.224 28 S C 1.975 176.578 174.600 0.006 0.000 1.029 28 S CA 3.133 61.338 58.200 0.007 0.000 0.978 28 S CB -0.703 62.502 63.200 0.009 0.000 0.833 28 S HN 0.295 8.602 8.310 -0.005 0.000 0.466 29 E N -0.382 119.818 120.200 -0.002 0.000 2.107 29 E HA -0.189 4.162 4.350 0.002 0.000 0.191 29 E C 2.156 178.752 176.600 -0.006 0.000 0.982 29 E CA 3.192 59.590 56.400 -0.002 0.000 0.809 29 E CB -0.311 29.386 29.700 -0.005 0.000 0.756 29 E HN 0.275 8.632 8.360 -0.005 0.000 0.459 30 E N -0.490 119.701 120.200 -0.016 0.000 2.130 30 E HA -0.253 4.083 4.350 -0.023 0.000 0.196 30 E C 2.086 178.677 176.600 -0.015 0.000 0.998 30 E CA 2.921 59.306 56.400 -0.025 0.000 0.806 30 E CB -0.747 28.925 29.700 -0.048 0.000 0.738 30 E HN 0.296 8.645 8.360 -0.018 0.000 0.459 31 I N -1.445 119.125 120.570 -0.001 0.000 2.233 31 I HA -0.370 3.825 4.170 0.041 0.000 0.243 31 I C 1.651 177.788 176.117 0.035 0.000 1.093 31 I CA 3.697 65.017 61.300 0.034 0.000 1.380 31 I CB 0.274 38.314 38.000 0.066 0.000 1.067 31 I HN -0.823 7.364 8.210 -0.004 0.020 0.413 32 L N -1.209 120.029 121.223 0.024 0.000 2.127 32 L HA -0.287 4.068 4.340 0.025 0.000 0.211 32 L C 1.730 178.607 176.870 0.011 0.000 1.089 32 L CA 3.430 58.281 54.840 0.019 0.000 0.757 32 L CB -1.047 41.022 42.059 0.015 0.000 0.899 32 L HN -0.640 7.603 8.230 0.020 0.000 0.434 33 L N -0.596 120.631 121.223 0.006 0.000 2.027 33 L HA -0.255 4.085 4.340 -0.000 0.000 0.206 33 L C 2.574 179.445 176.870 0.001 0.000 1.074 33 L CA 2.522 57.362 54.840 0.000 0.000 0.745 33 L CB -1.144 40.912 42.059 -0.006 0.000 0.898 33 L HN 0.122 8.247 8.230 0.005 0.108 0.433 34 I N -0.810 119.762 120.570 0.005 0.000 2.614 34 I HA -0.411 3.756 4.170 -0.003 0.000 0.258 34 I C 1.687 177.809 176.117 0.009 0.000 1.189 34 I CA 2.908 64.211 61.300 0.005 0.000 1.462 34 I CB -0.169 37.839 38.000 0.014 0.000 1.092 34 I HN -0.441 7.697 8.210 0.006 0.076 0.442 35 A N -0.511 122.318 122.820 0.016 0.000 1.969 35 A HA -0.153 4.301 4.320 0.014 -0.126 0.218 35 A C 1.594 179.180 177.584 0.003 0.000 1.169 35 A CA 2.456 54.502 52.037 0.014 0.000 0.635 35 A CB -0.699 18.314 19.000 0.021 0.000 0.810 35 A HN 0.173 8.180 8.150 0.019 0.155 0.445 36 E N -3.726 116.474 120.200 0.000 0.000 2.347 36 E HA -0.234 4.112 4.350 -0.006 0.000 0.196 36 E C 1.398 177.992 176.600 -0.010 0.000 1.008 36 E CA 1.548 57.945 56.400 -0.005 0.000 0.852 36 E CB -0.222 29.475 29.700 -0.004 0.000 0.783 36 E HN -0.498 7.731 8.360 0.003 0.133 0.505 37 Q N -2.616 117.178 119.800 -0.010 0.000 2.119 37 Q HA -0.204 4.129 4.340 -0.012 0.000 0.201 37 Q C 0.152 176.142 176.000 -0.015 0.000 0.972 37 Q CA 2.078 57.874 55.803 -0.012 0.000 0.847 37 Q CB 0.662 29.392 28.738 -0.014 0.000 0.903 37 Q HN -0.472 7.613 8.270 -0.006 0.181 0.433 38 L N -6.578 114.635 121.223 -0.017 0.000 1.798 38 L HA -0.002 4.301 4.340 -0.062 0.000 0.151 38 L C -2.058 174.782 176.870 -0.050 0.000 1.705 38 L CA 0.915 55.733 54.840 -0.036 0.000 1.031 38 L CB 0.653 42.709 42.059 -0.006 0.000 1.661 38 L HN -0.718 7.487 8.230 -0.013 0.017 0.400 39 H N 0.536 119.597 119.070 -0.014 0.000 2.432 39 H HA 0.210 4.759 4.556 -0.011 0.000 0.226 39 H C -1.427 173.889 175.328 -0.020 0.000 1.634 39 H CA -0.477 55.562 56.048 -0.014 0.000 1.253 39 H CB -0.872 28.882 29.762 -0.014 0.000 1.584 39 H HN 0.063 8.372 8.280 0.048 0.000 0.545 40 M N 0.112 119.724 119.600 0.021 0.000 2.322 40 M HA 0.239 4.714 4.480 -0.008 0.000 0.285 40 M C -2.234 174.074 176.300 0.014 0.000 1.119 40 M CA -0.592 54.709 55.300 0.002 0.000 0.953 40 M CB 4.341 36.934 32.600 -0.013 0.000 1.701 40 M HN -0.315 7.956 8.290 0.014 0.028 0.479 41 E N 2.575 122.786 120.200 0.018 0.000 2.320 41 E HA 0.308 4.676 4.350 0.030 0.000 0.264 41 E C -0.025 176.602 176.600 0.046 0.000 0.923 41 E CA -2.131 54.286 56.400 0.028 0.000 0.796 41 E CB 3.962 33.675 29.700 0.021 0.000 1.262 41 E HN 0.120 8.487 8.360 0.011 0.000 0.428 42 K N 2.184 122.617 120.400 0.054 0.000 2.127 42 K HA -0.523 3.860 4.320 0.106 0.000 0.208 42 K C 1.560 178.205 176.600 0.076 0.000 1.047 42 K CA 4.093 60.425 56.287 0.076 0.000 0.927 42 K CB -0.175 32.361 32.500 0.062 0.000 0.716 42 K HN 0.597 8.873 8.250 0.044 0.000 0.450 43 E N -1.295 118.935 120.200 0.051 0.000 1.984 43 E HA -0.262 4.117 4.350 0.048 0.000 0.203 43 E C 1.591 178.215 176.600 0.040 0.000 0.998 43 E CA 2.918 59.344 56.400 0.043 0.000 0.865 43 E CB -0.551 29.166 29.700 0.028 0.000 0.806 43 E HN -0.154 8.203 8.360 0.042 0.028 0.504 44 V N -0.925 119.003 119.914 0.023 0.000 2.428 44 V HA -0.379 3.754 4.120 0.022 0.000 0.255 44 V C 1.438 177.519 176.094 -0.021 0.000 1.080 44 V CA 2.460 64.767 62.300 0.011 0.000 1.083 44 V CB -0.585 31.242 31.823 0.008 0.000 0.665 44 V HN -0.067 8.135 8.190 0.020 0.000 0.461 45 I N 0.185 120.750 120.570 -0.008 0.000 2.052 45 I HA -0.601 3.390 4.170 -0.299 0.000 0.235 45 I C 1.084 177.162 176.117 -0.065 0.000 1.046 45 I CA 3.952 65.239 61.300 -0.022 0.000 1.308 45 I CB -0.421 37.739 38.000 0.266 0.000 1.031 45 I HN -0.491 7.697 8.210 0.030 0.040 0.395 46 R N -1.140 119.484 120.500 0.208 0.000 2.080 46 R HA -0.437 4.237 4.340 0.556 0.000 0.236 46 R C 2.208 178.582 176.300 0.122 0.000 1.137 46 R CA 3.650 59.917 56.100 0.278 0.000 0.943 46 R CB -0.216 30.201 30.300 0.195 0.000 0.846 46 R HN -0.755 7.629 8.270 0.191 0.000 0.431 47 V N -1.203 118.742 119.914 0.052 0.000 2.370 47 V HA -0.429 3.699 4.120 0.013 0.000 0.252 47 V C 0.979 177.056 176.094 -0.028 0.000 1.068 47 V CA 3.386 65.695 62.300 0.015 0.000 1.061 47 V CB -0.443 31.387 31.823 0.012 0.000 0.656 47 V HN -0.550 7.674 8.190 0.056 0.000 0.455 48 W N 0.462 121.584 121.300 -0.296 0.000 2.327 48 W HA -0.319 4.194 4.660 -0.245 0.000 0.320 48 W C 1.417 177.737 176.519 -0.331 0.000 1.161 48 W CA 4.608 61.717 57.345 -0.394 0.000 1.232 48 W CB 0.385 29.484 29.460 -0.601 0.000 1.203 48 W HN -0.043 7.901 8.180 -0.019 0.224 0.453 49 F N -3.094 117.156 119.950 0.499 0.000 2.101 49 F HA -0.585 4.176 4.527 0.390 0.000 0.298 49 F C 2.758 178.588 175.800 0.050 0.000 1.076 49 F CA 3.239 61.422 58.000 0.305 0.000 1.248 49 F CB -1.713 37.469 39.000 0.304 0.000 0.999 49 F HN -0.365 7.307 8.300 -1.047 0.000 0.488 50 C N -2.104 117.288 119.300 0.154 0.000 2.455 50 C HA -0.486 4.040 4.460 0.111 0.000 0.281 50 C C 1.865 176.820 174.990 -0.059 0.000 1.237 50 C CA 5.693 64.750 59.018 0.065 0.000 1.726 50 C CB -0.421 27.350 27.740 0.052 0.000 2.068 50 C HN 0.539 8.732 8.230 0.158 0.131 0.466 51 N N -1.608 116.996 118.700 -0.161 0.000 2.381 51 N HA -0.239 4.408 4.740 -0.154 0.000 0.182 51 N C 1.927 177.219 175.510 -0.365 0.000 1.025 51 N CA 2.309 55.221 53.050 -0.231 0.000 0.888 51 N CB -0.170 38.169 38.487 -0.248 0.000 0.965 51 N HN -0.345 7.942 8.380 -0.154 0.000 0.438 52 R N 0.100 120.262 120.500 -0.563 0.000 2.066 52 R HA -0.218 3.607 4.340 -0.857 0.000 0.232 52 R C 2.681 178.721 176.300 -0.433 0.000 1.131 52 R CA 2.247 57.869 56.100 -0.797 0.000 0.955 52 R CB -0.187 29.292 30.300 -1.368 0.000 0.851 52 R HN 0.359 8.075 8.270 -0.526 0.238 0.432 53 R N -1.209 119.189 120.500 -0.170 0.000 2.236 53 R HA -0.154 4.237 4.340 0.085 0.000 0.208 53 R C 1.626 177.918 176.300 -0.013 0.000 1.036 53 R CA 2.426 58.546 56.100 0.033 0.000 1.001 53 R CB -0.448 29.957 30.300 0.175 0.000 0.896 53 R HN -0.360 7.837 8.270 -0.122 0.000 0.464 54 Q N -0.958 118.799 119.800 -0.072 0.000 2.230 54 Q HA -0.171 4.153 4.340 -0.028 0.000 0.202 54 Q C 1.281 177.243 176.000 -0.064 0.000 0.963 54 Q CA 2.460 58.229 55.803 -0.058 0.000 0.866 54 Q CB -0.182 28.514 28.738 -0.070 0.000 0.931 54 Q HN -0.446 7.581 8.270 -0.119 0.172 0.452 55 K N -2.618 117.721 120.400 -0.101 0.000 2.365 55 K HA -0.164 4.112 4.320 -0.073 0.000 0.199 55 K C 1.030 177.600 176.600 -0.050 0.000 1.045 55 K CA 2.036 58.269 56.287 -0.090 0.000 0.962 55 K CB -0.090 32.331 32.500 -0.133 0.000 0.759 55 K HN -0.614 7.416 8.250 -0.146 0.133 0.469 56 E N -1.486 118.697 120.200 -0.028 0.000 2.051 56 E HA -0.148 4.210 4.350 0.013 0.000 0.189 56 E C 0.236 176.843 176.600 0.011 0.000 0.979 56 E CA 0.995 57.403 56.400 0.014 0.000 0.803 56 E CB 0.141 29.882 29.700 0.068 0.000 0.761 56 E HN -0.846 7.296 8.360 -0.037 0.195 0.451 57 K N -1.084 119.320 120.400 0.007 0.000 2.436 57 K HA -0.110 4.215 4.320 0.009 0.000 0.275 57 K C -0.664 175.935 176.600 -0.002 0.000 0.999 57 K CA 0.698 56.988 56.287 0.005 0.000 0.980 57 K CB 0.557 33.059 32.500 0.004 0.000 0.919 57 K HN -0.677 7.576 8.250 0.005 0.000 0.484 58 R N 1.020 121.520 120.500 -0.001 0.000 2.146 58 R HA -0.015 4.675 4.340 -0.005 -0.353 0.186 58 R C -0.866 175.432 176.300 -0.003 0.000 0.978 58 R CA 0.122 56.219 56.100 -0.004 0.000 0.728 58 R CB -0.518 29.779 30.300 -0.006 0.000 1.446 58 R HN 0.408 8.679 8.270 0.001 0.000 0.294 59 I N 2.543 123.111 120.570 -0.003 0.000 3.974 59 I HA 0.013 4.209 4.170 -0.003 -0.027 0.334 59 I C -1.214 174.901 176.117 -0.003 0.000 1.437 59 I CA -1.195 60.104 61.300 -0.003 0.000 1.113 59 I CB -0.343 37.656 38.000 -0.001 0.000 1.063 59 I HN 0.368 8.436 8.210 -0.003 0.140 0.400 60 N N 1.198 119.896 118.700 -0.004 0.000 1.940 60 N HA -0.327 4.912 4.740 -0.005 -0.501 0.220 60 N C -1.769 173.738 175.510 -0.005 0.000 1.374 60 N CA 1.586 54.633 53.050 -0.005 0.000 0.865 60 N CB -1.065 37.419 38.487 -0.005 0.000 0.964 60 N HN 0.449 8.102 8.380 -0.004 0.725 0.473 61 P HA -0.181 2.663 4.420 -0.004 1.574 0.535 61 P C -1.248 176.050 177.300 -0.004 0.000 0.890 61 P CA -0.094 63.003 63.100 -0.004 0.000 2.509 61 P CB -1.110 30.587 31.700 -0.004 0.000 1.141 62 C N 0.552 119.850 119.300 -0.004 0.000 2.228 62 C HA -0.393 4.733 4.460 -0.004 -0.669 0.221 62 C C -0.393 174.594 174.990 -0.005 0.000 1.085 62 C CA 2.709 61.725 59.018 -0.004 0.000 1.762 62 C CB -0.252 27.486 27.740 -0.004 0.000 1.216 62 C HN 0.322 8.615 8.230 -0.004 -0.066 0.325 63 S N 0.000 115.697 115.700 -0.004 0.000 2.498 63 S HA 0.000 3.313 4.470 -0.006 1.154 0.327 63 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 63 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 63 S HN 0.000 10.768 8.310 -0.004 -2.461 0.517