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 2kr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRAAAKHLI ERYYHQLTEG CGNEACTNEF CASCPTFLRM DNNAAAIKAL DATA SEQUENCE ELYKINAKLC DPHP 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 M HA 0.000 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 4.352 124.743 120.400 -0.015 0.000 2.395 2 K HA -0.141 4.159 4.320 -0.033 0.000 0.283 2 K C -0.263 176.323 176.600 -0.023 0.000 1.068 2 K CA 0.265 56.536 56.287 -0.027 0.000 1.039 2 K CB 0.161 32.640 32.500 -0.034 0.000 0.924 2 K HN -0.121 8.121 8.250 -0.013 0.000 0.468 3 R N 6.745 127.230 120.500 -0.025 0.000 2.308 3 R HA 0.109 4.452 4.340 0.005 0.000 0.325 3 R C 0.343 176.620 176.300 -0.039 0.000 1.161 3 R CA -1.481 54.612 56.100 -0.010 0.000 1.022 3 R CB -1.025 29.282 30.300 0.012 0.000 1.091 3 R HN 0.471 8.723 8.270 -0.030 0.000 0.497 4 A N 5.556 128.364 122.820 -0.021 0.000 1.902 4 A HA -0.274 3.941 4.320 -0.176 0.000 0.217 4 A C 0.827 178.437 177.584 0.042 0.000 1.181 4 A CA 3.156 55.168 52.037 -0.041 0.000 0.623 4 A CB -0.359 18.681 19.000 0.066 0.000 0.818 4 A HN 0.287 8.439 8.150 0.003 0.000 0.443 5 A N -1.328 121.553 122.820 0.103 0.000 1.902 5 A HA -0.310 4.133 4.320 0.206 0.000 0.217 5 A C 1.888 179.536 177.584 0.107 0.000 1.181 5 A CA 2.787 54.906 52.037 0.137 0.000 0.623 5 A CB -0.645 18.416 19.000 0.102 0.000 0.818 5 A HN 0.160 8.355 8.150 0.076 0.000 0.443 6 A N -1.439 121.417 122.820 0.060 0.000 1.898 6 A HA -0.228 4.186 4.320 0.156 0.000 0.216 6 A C 2.055 179.530 177.584 -0.183 0.000 1.181 6 A CA 2.742 54.793 52.037 0.023 0.000 0.620 6 A CB -0.825 18.214 19.000 0.066 0.000 0.819 6 A HN 0.145 8.326 8.150 0.052 0.000 0.442 7 K N -1.191 119.098 120.400 -0.185 0.000 2.057 7 K HA -0.362 3.795 4.320 -0.271 0.000 0.206 7 K C 2.540 179.001 176.600 -0.233 0.000 1.050 7 K CA 3.088 59.216 56.287 -0.265 0.000 0.935 7 K CB 0.024 32.336 32.500 -0.315 0.000 0.715 7 K HN -0.196 7.970 8.250 -0.140 0.000 0.439 8 H N -0.450 118.590 119.070 -0.050 0.000 2.428 8 H HA -0.235 4.311 4.556 -0.018 0.000 0.296 8 H C 2.530 177.853 175.328 -0.009 0.000 1.062 8 H CA 3.049 59.083 56.048 -0.023 0.000 1.350 8 H CB 0.173 29.926 29.762 -0.015 0.000 1.403 8 H HN -0.218 7.952 8.280 -0.184 0.000 0.533 9 L N -0.299 120.984 121.223 0.101 0.000 2.017 9 L HA -0.336 4.066 4.340 0.103 0.000 0.208 9 L C 1.835 178.806 176.870 0.169 0.000 1.073 9 L CA 3.027 57.947 54.840 0.133 0.000 0.745 9 L CB -0.808 41.422 42.059 0.285 0.000 0.894 9 L HN -0.364 7.830 8.230 0.079 0.084 0.432 10 I N -1.918 118.628 120.570 -0.040 0.000 2.286 10 I HA -0.521 3.765 4.170 0.194 0.000 0.248 10 I C 2.286 178.499 176.117 0.160 0.000 1.115 10 I CA 4.213 65.511 61.300 -0.003 0.000 1.392 10 I CB -0.261 37.564 38.000 -0.291 0.000 1.065 10 I HN -0.033 8.037 8.210 -0.233 0.000 0.418 11 E N -0.067 120.197 120.200 0.107 0.000 2.274 11 E HA -0.319 4.190 4.350 0.264 0.000 0.194 11 E C 2.505 179.248 176.600 0.239 0.000 0.996 11 E CA 3.083 59.601 56.400 0.197 0.000 0.840 11 E CB -0.437 29.349 29.700 0.144 0.000 0.772 11 E HN -0.265 8.004 8.360 0.037 0.113 0.491 12 R N -1.488 119.094 120.500 0.136 0.000 2.119 12 R HA -0.161 4.217 4.340 0.063 0.000 0.222 12 R C 2.692 179.017 176.300 0.043 0.000 1.088 12 R CA 3.025 59.149 56.100 0.040 0.000 0.984 12 R CB 0.077 30.325 30.300 -0.086 0.000 0.884 12 R HN -0.362 7.836 8.270 0.116 0.142 0.447 13 Y N -0.563 119.824 120.300 0.144 0.000 2.200 13 Y HA -0.356 4.262 4.550 0.115 0.000 0.290 13 Y C 2.003 177.992 175.900 0.149 0.000 1.137 13 Y CA 3.821 62.002 58.100 0.136 0.000 1.163 13 Y CB -0.220 38.322 38.460 0.137 0.000 0.988 13 Y HN -0.449 7.946 8.280 0.192 0.000 0.518 14 Y N 0.121 120.548 120.300 0.211 0.000 2.181 14 Y HA -0.383 4.244 4.550 0.127 0.000 0.288 14 Y C 1.923 177.887 175.900 0.106 0.000 1.146 14 Y CA 2.413 60.594 58.100 0.135 0.000 1.164 14 Y CB -0.015 38.506 38.460 0.101 0.000 0.982 14 Y HN 0.145 8.508 8.280 0.435 0.178 0.515 15 H N 1.268 120.316 119.070 -0.037 0.000 2.389 15 H HA -0.248 4.159 4.556 -0.249 0.000 0.299 15 H C 2.171 177.410 175.328 -0.148 0.000 1.081 15 H CA 4.108 60.078 56.048 -0.130 0.000 1.345 15 H CB 0.294 30.042 29.762 -0.024 0.000 1.393 15 H HN -0.021 8.333 8.280 0.311 0.113 0.520 16 Q N -0.472 119.325 119.800 -0.006 0.000 2.124 16 Q HA -0.289 4.112 4.340 -0.077 -0.107 0.202 16 Q C 2.301 178.174 176.000 -0.211 0.000 0.977 16 Q CA 3.185 58.950 55.803 -0.063 0.000 0.850 16 Q CB -0.136 28.632 28.738 0.050 0.000 0.901 16 Q HN -0.383 7.854 8.270 0.112 0.100 0.429 17 L N -3.997 117.124 121.223 -0.171 0.000 2.127 17 L HA -0.104 4.029 4.340 -0.345 0.000 0.203 17 L C 1.895 178.546 176.870 -0.365 0.000 1.080 17 L CA 2.186 56.895 54.840 -0.218 0.000 0.768 17 L CB -0.691 41.400 42.059 0.055 0.000 0.924 17 L HN -0.283 7.810 8.230 -0.079 0.089 0.444 18 T N -4.883 109.433 114.554 -0.396 0.000 2.735 18 T HA -0.188 4.038 4.350 -0.207 0.000 0.256 18 T C 1.317 175.799 174.700 -0.363 0.000 1.042 18 T CA 2.408 64.288 62.100 -0.366 0.000 1.147 18 T CB 0.616 69.168 68.868 -0.528 0.000 0.865 18 T HN -0.307 7.664 8.240 -0.448 0.000 0.421 19 E N -0.394 119.501 120.200 -0.507 0.000 2.389 19 E HA 0.064 4.230 4.350 -0.307 0.000 0.199 19 E C -0.090 176.240 176.600 -0.449 0.000 0.978 19 E CA 0.282 56.395 56.400 -0.479 0.000 0.912 19 E CB 2.025 31.349 29.700 -0.626 0.000 0.907 19 E HN -0.388 7.594 8.360 -0.631 0.000 0.494 20 G N -1.929 106.572 108.800 -0.499 0.000 2.475 20 G HA2 -0.319 3.705 3.960 -0.334 0.000 0.223 20 G HA3 -0.319 3.528 3.960 -0.265 -0.046 0.223 20 G C -2.331 172.473 174.900 -0.161 0.000 1.201 20 G CA -0.124 44.783 45.100 -0.322 0.000 0.962 20 G HN -0.035 7.918 8.290 -0.562 0.000 0.586 21 C N 0.139 119.409 119.300 -0.050 0.000 3.657 21 C HA 0.274 4.832 4.460 0.163 0.000 0.291 21 C C 1.344 176.361 174.990 0.044 0.000 1.572 21 C CA -2.404 56.646 59.018 0.055 0.000 1.818 21 C CB 0.235 27.992 27.740 0.028 0.000 2.903 21 C HN 0.104 8.285 8.230 -0.082 0.000 0.632 22 G N 2.346 111.153 108.800 0.012 0.000 2.454 22 G HA2 -0.424 3.537 3.960 0.002 0.000 0.225 22 G HA3 -0.424 3.553 3.960 0.029 0.000 0.225 22 G C -1.099 173.802 174.900 0.001 0.000 1.138 22 G CA 0.923 46.030 45.100 0.012 0.000 0.667 22 G HN 0.034 8.308 8.290 -0.027 0.000 0.512 23 N N 1.638 120.340 118.700 0.004 0.000 2.513 23 N HA -0.063 4.681 4.740 0.005 0.000 0.268 23 N C 0.029 175.538 175.510 -0.002 0.000 1.180 23 N CA -0.311 52.742 53.050 0.004 0.000 0.948 23 N CB 0.346 38.839 38.487 0.010 0.000 1.083 23 N HN -0.387 7.903 8.380 0.008 0.095 0.455 24 E N 2.551 122.751 120.200 -0.000 0.000 2.072 24 E HA -0.291 4.057 4.350 -0.003 0.000 0.191 24 E C 0.649 177.250 176.600 0.001 0.000 0.985 24 E CA 2.060 58.460 56.400 -0.001 0.000 0.801 24 E CB 0.259 29.960 29.700 0.001 0.000 0.750 24 E HN 0.399 8.761 8.360 0.002 0.000 0.452 25 A N 0.304 123.126 122.820 0.004 0.000 3.004 25 A HA 0.044 4.367 4.320 0.005 0.000 0.286 25 A C -1.495 176.093 177.584 0.006 0.000 1.632 25 A CA -0.398 51.642 52.037 0.005 0.000 1.339 25 A CB -1.413 17.590 19.000 0.006 0.000 1.136 25 A HN -0.063 8.090 8.150 0.004 0.000 0.577 26 C N 3.468 122.771 119.300 0.005 0.000 2.397 26 C HA 0.244 4.711 4.460 0.011 0.000 0.325 26 C C -1.300 173.696 174.990 0.010 0.000 1.201 26 C CA -0.036 58.986 59.018 0.008 0.000 1.377 26 C CB 1.443 29.185 27.740 0.002 0.000 2.038 26 C HN -0.203 7.975 8.230 0.004 0.054 0.457 27 T N 8.033 122.595 114.554 0.014 0.000 3.390 27 T HA 0.143 4.499 4.350 0.009 0.000 0.315 27 T C -1.672 173.038 174.700 0.016 0.000 1.799 27 T CA -0.796 61.311 62.100 0.011 0.000 1.553 27 T CB -1.003 67.870 68.868 0.007 0.000 1.002 27 T HN 0.169 8.419 8.240 0.016 0.000 0.715 28 N N 5.426 124.139 118.700 0.022 0.000 2.491 28 N HA 0.150 4.913 4.740 0.039 0.000 0.274 28 N C 0.249 175.761 175.510 0.003 0.000 1.023 28 N CA -1.251 51.824 53.050 0.040 0.000 0.902 28 N CB 1.656 40.196 38.487 0.089 0.000 1.267 28 N HN -0.664 7.728 8.380 0.020 0.000 0.503 29 E N 4.011 124.135 120.200 -0.128 0.000 2.204 29 E HA -0.236 4.062 4.350 -0.086 0.000 0.195 29 E C 0.488 176.973 176.600 -0.191 0.000 0.990 29 E CA 2.163 58.422 56.400 -0.234 0.000 0.821 29 E CB -0.336 29.091 29.700 -0.454 0.000 0.750 29 E HN 0.480 8.746 8.360 -0.157 0.000 0.477 30 F N -2.435 117.589 119.950 0.124 0.000 2.676 30 F HA 0.106 4.736 4.527 0.172 0.000 0.300 30 F C -0.934 174.937 175.800 0.119 0.000 1.160 30 F CA 0.393 58.479 58.000 0.143 0.000 1.401 30 F CB -0.878 38.197 39.000 0.125 0.000 1.037 30 F HN -0.771 7.650 8.300 -0.093 -0.177 0.522 31 C N -1.324 118.077 119.300 0.169 0.000 2.782 31 C HA 0.142 4.681 4.460 -0.074 -0.124 0.328 31 C C -1.694 173.119 174.990 -0.295 0.000 1.145 31 C CA -1.386 57.609 59.018 -0.038 0.000 1.358 31 C CB 2.159 29.907 27.740 0.013 0.000 1.841 31 C HN -0.717 7.502 8.230 0.169 0.112 0.477 32 A N 6.160 128.541 122.820 -0.732 0.000 2.296 32 A HA 0.362 4.071 4.320 -1.018 0.000 0.264 32 A C -0.272 177.111 177.584 -0.336 0.000 1.097 32 A CA 0.153 51.652 52.037 -0.896 0.000 0.811 32 A CB 1.562 19.902 19.000 -1.100 0.000 1.072 32 A HN 0.632 8.396 8.150 -0.643 0.000 0.495 33 S N -5.126 110.454 115.700 -0.199 0.000 2.929 33 S HA -0.354 4.082 4.470 -0.057 0.000 0.271 33 S C -1.079 173.499 174.600 -0.036 0.000 1.295 33 S CA 1.800 59.948 58.200 -0.086 0.000 1.277 33 S CB -1.452 61.697 63.200 -0.085 0.000 1.557 33 S HN 0.532 8.724 8.310 -0.197 0.000 0.666 34 C N -0.177 119.113 119.300 -0.018 0.000 2.376 34 C HA 0.615 5.199 4.460 0.012 -0.116 0.335 34 C C -0.716 174.313 174.990 0.065 0.000 1.229 34 C CA -2.683 56.349 59.018 0.023 0.000 1.867 34 C CB 1.586 29.341 27.740 0.025 0.000 2.319 34 C HN -0.851 7.249 8.230 -0.048 0.100 0.515 35 P HA -0.098 4.348 4.420 0.044 0.000 0.218 35 P C -0.047 177.281 177.300 0.047 0.000 1.148 35 P CA 1.911 65.035 63.100 0.040 0.000 0.822 35 P CB 0.263 31.974 31.700 0.018 0.000 0.784 36 T N -6.585 107.996 114.554 0.044 0.000 3.148 36 T HA -0.093 4.255 4.350 -0.005 0.000 0.253 36 T C 0.115 174.846 174.700 0.051 0.000 1.134 36 T CA 0.261 62.372 62.100 0.018 0.000 1.051 36 T CB -0.194 68.663 68.868 -0.017 0.000 0.959 36 T HN -0.188 8.035 8.240 0.043 0.043 0.525 37 F N 3.747 123.670 119.950 -0.046 0.000 2.427 37 F HA 0.085 4.585 4.527 -0.046 0.000 0.352 37 F C -0.689 175.093 175.800 -0.030 0.000 1.100 37 F CA -0.085 57.892 58.000 -0.038 0.000 1.191 37 F CB 1.240 40.224 39.000 -0.027 0.000 1.128 37 F HN -0.826 7.521 8.300 0.213 0.081 0.533 38 L N 7.670 128.421 121.223 -0.786 0.000 2.282 38 L HA 0.222 4.295 4.340 -0.444 0.000 0.288 38 L C -0.822 175.339 176.870 -1.182 0.000 1.033 38 L CA -1.062 53.361 54.840 -0.695 0.000 0.807 38 L CB 2.068 43.907 42.059 -0.366 0.000 1.209 38 L HN 0.271 8.076 8.230 -0.709 0.000 0.423 39 R N 4.136 124.232 120.500 -0.673 0.000 2.507 39 R HA -0.145 4.013 4.340 -0.303 0.000 0.341 39 R C -0.323 175.844 176.300 -0.222 0.000 0.960 39 R CA 0.049 55.939 56.100 -0.350 0.000 1.032 39 R CB -1.046 29.209 30.300 -0.075 0.000 0.933 39 R HN 0.230 8.255 8.270 -0.408 0.000 0.418 40 M N 3.523 123.053 119.600 -0.117 0.000 2.613 40 M HA 0.265 4.719 4.480 -0.043 0.000 0.301 40 M C -0.776 175.564 176.300 0.065 0.000 1.205 40 M CA -1.203 54.094 55.300 -0.005 0.000 0.950 40 M CB 1.219 33.848 32.600 0.049 0.000 1.585 40 M HN -0.080 8.191 8.290 -0.032 0.000 0.490 41 D N 0.014 120.450 120.400 0.060 0.000 2.377 41 D HA 0.100 4.778 4.640 0.064 0.000 0.245 41 D C 0.470 176.836 176.300 0.111 0.000 1.196 41 D CA 0.170 54.214 54.000 0.073 0.000 0.962 41 D CB 1.001 41.836 40.800 0.059 0.000 1.127 41 D HN 0.128 8.525 8.370 0.046 0.000 0.471 42 N N -0.074 118.702 118.700 0.128 0.000 2.331 42 N HA -0.227 4.645 4.740 0.221 0.000 0.180 42 N C 1.160 176.828 175.510 0.264 0.000 1.019 42 N CA 2.636 55.823 53.050 0.229 0.000 0.881 42 N CB -0.057 38.579 38.487 0.248 0.000 0.972 42 N HN 0.288 8.730 8.380 0.104 0.000 0.435 43 N N 0.720 119.508 118.700 0.147 0.000 2.142 43 N HA -0.156 4.637 4.740 0.088 0.000 0.186 43 N C 1.773 177.348 175.510 0.108 0.000 1.023 43 N CA 2.614 55.725 53.050 0.101 0.000 0.852 43 N CB -0.740 37.783 38.487 0.061 0.000 0.998 43 N HN 0.194 8.625 8.380 0.117 0.020 0.424 44 A N -0.527 122.357 122.820 0.108 0.000 1.969 44 A HA -0.089 4.281 4.320 0.083 0.000 0.218 44 A C 1.661 179.332 177.584 0.144 0.000 1.169 44 A CA 2.640 54.739 52.037 0.102 0.000 0.635 44 A CB -1.057 17.991 19.000 0.080 0.000 0.810 44 A HN 0.188 8.399 8.150 0.101 0.000 0.445 45 A N -1.781 121.155 122.820 0.192 0.000 1.930 45 A HA -0.136 4.308 4.320 0.206 0.000 0.217 45 A C 1.727 179.513 177.584 0.337 0.000 1.175 45 A CA 2.450 54.627 52.037 0.234 0.000 0.627 45 A CB -0.458 18.631 19.000 0.149 0.000 0.815 45 A HN 0.053 8.205 8.150 0.189 0.111 0.443 46 A N -1.837 121.188 122.820 0.343 0.000 1.930 46 A HA -0.258 4.218 4.320 0.259 0.000 0.215 46 A C 1.644 179.287 177.584 0.098 0.000 1.176 46 A CA 2.544 54.697 52.037 0.193 0.000 0.632 46 A CB -0.349 18.653 19.000 0.003 0.000 0.819 46 A HN -0.540 7.709 8.150 0.310 0.088 0.445 47 I N -1.243 119.381 120.570 0.090 0.000 2.179 47 I HA -0.415 3.776 4.170 0.034 0.000 0.242 47 I C 1.850 178.001 176.117 0.057 0.000 1.088 47 I CA 2.465 63.800 61.300 0.057 0.000 1.357 47 I CB -1.073 36.959 38.000 0.053 0.000 1.051 47 I HN -0.172 8.028 8.210 0.110 0.076 0.409 48 K N -0.513 119.941 120.400 0.090 0.000 2.288 48 K HA -0.199 4.148 4.320 0.045 0.000 0.201 48 K C 1.881 178.513 176.600 0.054 0.000 1.048 48 K CA 1.691 58.026 56.287 0.080 0.000 0.956 48 K CB -0.652 31.932 32.500 0.140 0.000 0.746 48 K HN -0.064 8.256 8.250 0.117 0.000 0.461 49 A N 0.363 123.248 122.820 0.109 0.000 1.902 49 A HA -0.296 4.119 4.320 0.158 0.000 0.217 49 A C 1.657 179.226 177.584 -0.026 0.000 1.181 49 A CA 3.204 55.310 52.037 0.114 0.000 0.623 49 A CB -0.727 18.407 19.000 0.224 0.000 0.818 49 A HN -0.290 7.846 8.150 0.151 0.104 0.443 50 L N -3.134 118.088 121.223 -0.001 0.000 2.093 50 L HA -0.281 4.091 4.340 0.053 0.000 0.208 50 L C 2.627 179.485 176.870 -0.020 0.000 1.085 50 L CA 2.671 57.518 54.840 0.013 0.000 0.755 50 L CB -1.434 40.633 42.059 0.013 0.000 0.904 50 L HN -0.488 7.757 8.230 0.025 0.000 0.435 51 E N -0.401 119.762 120.200 -0.062 0.000 2.017 51 E HA -0.304 4.001 4.350 -0.075 0.000 0.193 51 E C 2.907 179.380 176.600 -0.212 0.000 0.997 51 E CA 3.044 59.383 56.400 -0.102 0.000 0.804 51 E CB -0.356 29.301 29.700 -0.071 0.000 0.757 51 E HN -0.543 7.715 8.360 -0.036 0.080 0.448 52 L N -2.009 119.019 121.223 -0.324 0.000 2.201 52 L HA -0.315 3.761 4.340 -0.439 0.000 0.212 52 L C 2.101 178.497 176.870 -0.791 0.000 1.105 52 L CA 2.554 57.071 54.840 -0.539 0.000 0.775 52 L CB -0.529 41.213 42.059 -0.528 0.000 0.913 52 L HN -0.122 7.957 8.230 -0.251 0.000 0.440 53 Y N 0.277 120.053 120.300 -0.872 0.000 2.133 53 Y HA -0.400 3.707 4.550 -0.739 0.000 0.287 53 Y C 1.001 176.760 175.900 -0.235 0.000 1.134 53 Y CA 3.277 61.029 58.100 -0.579 0.000 1.133 53 Y CB 0.135 38.429 38.460 -0.276 0.000 0.987 53 Y HN -0.437 7.448 8.280 -0.462 0.118 0.502 54 K N -2.271 117.974 120.400 -0.259 0.000 2.097 54 K HA -0.237 3.846 4.320 -0.395 0.000 0.205 54 K C 1.721 178.184 176.600 -0.227 0.000 1.050 54 K CA 2.540 58.674 56.287 -0.256 0.000 0.938 54 K CB 0.052 32.494 32.500 -0.096 0.000 0.718 54 K HN -0.413 7.763 8.250 -0.124 0.000 0.442 55 I N -8.780 111.667 120.570 -0.204 0.000 3.059 55 I HA -0.088 4.004 4.170 -0.130 0.000 0.270 55 I C -0.613 175.413 176.117 -0.152 0.000 1.238 55 I CA 0.245 61.448 61.300 -0.161 0.000 1.478 55 I CB 0.269 38.175 38.000 -0.157 0.000 1.097 55 I HN -0.609 7.469 8.210 -0.219 0.000 0.455 56 N N -2.081 116.509 118.700 -0.183 0.000 2.648 56 N HA -0.358 4.441 4.740 -0.017 -0.070 0.265 56 N C -1.214 174.288 175.510 -0.014 0.000 1.100 56 N CA 1.004 54.011 53.050 -0.072 0.000 0.715 56 N CB -1.710 36.736 38.487 -0.068 0.000 0.881 56 N HN -0.753 7.300 8.380 -0.260 0.172 0.548 57 A N -0.398 122.403 122.820 -0.031 0.000 2.336 57 A HA 0.129 4.420 4.320 -0.049 0.000 0.278 57 A C -0.463 177.191 177.584 0.117 0.000 1.371 57 A CA -0.244 51.773 52.037 -0.033 0.000 0.842 57 A CB 1.794 20.639 19.000 -0.258 0.000 1.363 57 A HN -0.081 8.003 8.150 -0.110 0.000 0.517 58 K N -0.060 120.412 120.400 0.120 0.000 2.245 58 K HA -0.160 4.229 4.320 0.115 0.000 0.281 58 K C -1.326 175.384 176.600 0.184 0.000 1.079 58 K CA 0.103 56.483 56.287 0.155 0.000 1.000 58 K CB -1.552 31.061 32.500 0.189 0.000 1.038 58 K HN 0.190 8.486 8.250 0.077 0.000 0.430 59 L N 4.873 126.165 121.223 0.116 0.000 2.334 59 L HA 0.122 4.629 4.340 -0.028 -0.184 0.277 59 L C 0.110 176.958 176.870 -0.035 0.000 1.075 59 L CA -0.704 54.106 54.840 -0.051 0.000 0.804 59 L CB 1.836 43.693 42.059 -0.337 0.000 1.174 59 L HN -0.345 7.949 8.230 0.107 0.000 0.438 60 C N 8.124 127.400 119.300 -0.040 0.000 2.227 60 C HA 0.171 4.628 4.460 -0.004 0.000 0.333 60 C C -0.591 174.377 174.990 -0.037 0.000 1.145 60 C CA -1.181 57.827 59.018 -0.016 0.000 1.643 60 C CB -2.590 25.155 27.740 0.008 0.000 2.185 60 C HN 0.307 8.769 8.230 -0.051 -0.262 0.497 61 D N 5.845 126.227 120.400 -0.030 0.000 2.382 61 D HA 0.122 4.733 4.640 -0.049 0.000 0.245 61 D C -1.158 175.149 176.300 0.011 0.000 1.120 61 D CA -1.960 52.028 54.000 -0.021 0.000 0.890 61 D CB 0.225 41.022 40.800 -0.005 0.000 1.201 61 D HN 0.028 8.384 8.370 -0.023 0.000 0.433 62 P HA 0.116 4.545 4.420 0.015 0.000 0.279 62 P C -1.376 175.952 177.300 0.046 0.000 1.318 62 P CA -0.211 62.892 63.100 0.003 0.000 0.819 62 P CB 0.030 31.698 31.700 -0.053 0.000 0.927 63 H N 5.749 124.803 119.070 -0.028 0.000 2.736 63 H HA 0.282 4.822 4.556 -0.025 0.000 0.271 63 H C -2.044 173.273 175.328 -0.019 0.000 1.184 63 H CA -2.311 53.724 56.048 -0.023 0.000 1.378 63 H CB 0.490 30.242 29.762 -0.017 0.000 1.428 63 H HN 0.217 8.570 8.280 0.121 0.000 0.500 64 P HA 0.000 4.390 4.420 -0.050 0.000 0.216 64 P CA 0.000 63.026 63.100 -0.123 0.000 0.800 64 P CB 0.000 31.629 31.700 -0.119 0.000 0.726