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 1utr_1_A DATA FIRST_RESID 4 DATA SEQUENCE ICPGFLQVLE ALLLGSESNY EAALKPFNPA SDLQNAGTQL KRLVDTLPQE DATA SEQUENCE TRINIVKLTE KILTSPLC 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 4 I HA 0.000 4.197 4.170 0.045 0.000 0.288 4 I C 0.000 176.159 176.117 0.070 0.000 1.063 4 I CA 0.000 61.311 61.300 0.019 0.000 1.566 4 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 5 C N 1.475 120.820 119.300 0.075 0.000 2.413 5 C HA -0.170 4.388 4.460 0.163 0.000 0.278 5 C C -0.196 174.902 174.990 0.181 0.000 1.224 5 C CA 4.779 63.875 59.018 0.130 0.000 1.732 5 C CB -1.247 26.544 27.740 0.084 0.000 2.050 5 C HN 0.008 8.267 8.230 0.047 0.000 0.463 6 P HA -0.104 4.379 4.420 0.106 0.000 0.210 6 P C 0.122 177.540 177.300 0.196 0.000 1.191 6 P CA 1.052 64.230 63.100 0.129 0.000 0.917 6 P CB -0.335 31.420 31.700 0.092 0.000 0.778 7 G N -2.734 106.212 108.800 0.244 0.000 2.661 7 G HA2 -0.086 4.124 3.960 0.416 0.000 0.292 7 G HA3 -0.086 4.174 3.960 0.500 0.000 0.292 7 G C -1.821 173.405 174.900 0.543 0.000 0.781 7 G CA 0.359 45.730 45.100 0.451 0.000 1.860 7 G HN -0.022 8.384 8.290 0.193 0.000 0.512 8 F N 5.763 125.872 119.950 0.265 0.000 2.510 8 F HA -0.116 4.364 4.527 -0.077 0.000 0.460 8 F C -1.336 174.509 175.800 0.076 0.000 0.883 8 F CA 0.522 58.549 58.000 0.046 0.000 0.631 8 F CB 0.257 39.220 39.000 -0.062 0.000 1.433 8 F HN -0.101 8.411 8.300 0.378 0.014 0.496 9 L N 1.700 122.827 121.223 -0.160 0.000 2.109 9 L HA -0.417 3.604 4.340 -0.532 0.000 0.207 9 L C 0.501 177.261 176.870 -0.184 0.000 1.086 9 L CA 3.477 58.150 54.840 -0.278 0.000 0.760 9 L CB 0.359 42.364 42.059 -0.090 0.000 0.910 9 L HN -0.604 7.673 8.230 0.077 0.000 0.437 10 Q N -2.992 116.777 119.800 -0.052 0.000 2.308 10 Q HA -0.375 3.943 4.340 -0.036 0.000 0.209 10 Q C 2.033 178.006 176.000 -0.044 0.000 0.985 10 Q CA 2.754 58.541 55.803 -0.026 0.000 0.881 10 Q CB -0.427 28.316 28.738 0.008 0.000 0.917 10 Q HN 0.383 8.666 8.270 0.021 0.000 0.443 11 V N -0.987 118.870 119.914 -0.094 0.000 2.992 11 V HA -0.123 3.972 4.120 -0.042 0.000 0.250 11 V C 1.835 177.838 176.094 -0.153 0.000 1.090 11 V CA 2.440 64.681 62.300 -0.098 0.000 1.101 11 V CB -0.465 31.310 31.823 -0.079 0.000 0.743 11 V HN -0.570 7.369 8.190 -0.132 0.172 0.468 12 L N 0.459 121.451 121.223 -0.385 0.000 2.046 12 L HA -0.424 3.746 4.340 -0.284 0.000 0.208 12 L C 1.896 178.696 176.870 -0.117 0.000 1.077 12 L CA 3.673 58.321 54.840 -0.320 0.000 0.747 12 L CB -0.284 41.527 42.059 -0.413 0.000 0.896 12 L HN -0.337 7.447 8.230 -0.519 0.134 0.432 13 E N -1.126 119.021 120.200 -0.089 0.000 2.042 13 E HA -0.279 4.054 4.350 -0.028 0.000 0.189 13 E C 1.818 178.427 176.600 0.015 0.000 0.974 13 E CA 3.151 59.532 56.400 -0.031 0.000 0.806 13 E CB -0.207 29.475 29.700 -0.029 0.000 0.769 13 E HN -0.143 8.140 8.360 -0.120 0.004 0.451 14 A N -2.118 120.726 122.820 0.039 0.000 2.084 14 A HA -0.221 4.312 4.320 0.089 -0.159 0.221 14 A C 1.227 178.930 177.584 0.200 0.000 1.161 14 A CA 2.347 54.455 52.037 0.119 0.000 0.653 14 A CB -0.240 18.838 19.000 0.130 0.000 0.802 14 A HN -0.586 7.568 8.150 0.007 0.000 0.457 15 L N -3.263 118.063 121.223 0.171 0.000 2.121 15 L HA -0.187 4.218 4.340 0.110 0.000 0.200 15 L C 0.703 177.588 176.870 0.025 0.000 1.077 15 L CA 2.757 57.673 54.840 0.127 0.000 0.766 15 L CB 0.939 43.081 42.059 0.137 0.000 0.931 15 L HN -0.468 7.585 8.230 0.103 0.239 0.452 16 L N -4.914 116.318 121.223 0.016 0.000 2.269 16 L HA -0.120 4.217 4.340 -0.006 0.000 0.200 16 L C 1.930 178.801 176.870 0.001 0.000 1.069 16 L CA 2.263 57.103 54.840 0.000 0.000 0.804 16 L CB 0.287 42.344 42.059 -0.003 0.000 0.987 16 L HN -0.446 7.793 8.230 0.014 0.000 0.468 17 L N -3.577 117.647 121.223 0.002 0.000 2.645 17 L HA 0.012 4.352 4.340 -0.000 0.000 0.234 17 L C 0.310 177.186 176.870 0.010 0.000 1.165 17 L CA -0.197 54.644 54.840 0.002 0.000 0.944 17 L CB -0.854 41.202 42.059 -0.004 0.000 1.149 17 L HN -0.777 7.380 8.230 -0.001 0.073 0.446 18 G N -3.020 105.792 108.800 0.020 0.000 2.816 18 G HA2 0.361 4.336 3.960 0.025 0.000 0.288 18 G HA3 0.361 4.576 3.960 0.057 -0.221 0.288 18 G C -2.631 172.281 174.900 0.021 0.000 1.334 18 G CA -0.593 44.527 45.100 0.032 0.000 0.978 18 G HN -0.727 7.465 8.290 0.019 0.110 0.493 19 S N -2.405 113.310 115.700 0.024 0.000 2.930 19 S HA 0.275 4.951 4.470 -0.008 -0.211 0.253 19 S C -0.243 174.364 174.600 0.012 0.000 1.083 19 S CA 0.214 58.418 58.200 0.007 0.000 0.836 19 S CB 2.745 65.949 63.200 0.005 0.000 0.814 19 S HN 0.064 8.490 8.310 0.036 -0.094 0.467 20 E N -2.730 117.494 120.200 0.040 0.000 2.374 20 E HA 0.016 4.417 4.350 0.086 0.000 0.281 20 E C -0.969 175.673 176.600 0.070 0.000 1.170 20 E CA 0.430 56.865 56.400 0.059 0.000 0.919 20 E CB 1.402 31.120 29.700 0.029 0.000 1.218 20 E HN -0.615 7.772 8.360 0.045 0.000 0.425 21 S N -0.216 115.537 115.700 0.088 0.000 1.537 21 S HA -0.401 4.106 4.470 0.061 0.000 0.241 21 S C 0.207 174.846 174.600 0.064 0.000 0.763 21 S CA 2.742 60.980 58.200 0.064 0.000 1.304 21 S CB -0.975 62.248 63.200 0.039 0.000 1.584 21 S HN 0.511 8.889 8.310 0.113 0.000 0.514 22 N N 0.419 119.163 118.700 0.074 0.000 2.333 22 N HA -0.139 4.617 4.740 0.027 0.000 0.178 22 N C 1.304 176.862 175.510 0.080 0.000 1.018 22 N CA 2.450 55.534 53.050 0.056 0.000 0.882 22 N CB -0.341 38.175 38.487 0.049 0.000 0.984 22 N HN -0.089 8.226 8.380 0.078 0.111 0.434 23 Y N 1.294 121.604 120.300 0.015 0.000 2.130 23 Y HA -0.390 4.179 4.550 0.032 0.000 0.287 23 Y C 1.199 177.126 175.900 0.046 0.000 1.124 23 Y CA 4.337 62.455 58.100 0.029 0.000 1.118 23 Y CB -0.027 38.447 38.460 0.024 0.000 0.994 23 Y HN 0.067 8.490 8.280 0.239 0.000 0.497 24 E N -1.312 118.999 120.200 0.185 0.000 2.051 24 E HA -0.428 3.918 4.350 -0.007 0.000 0.192 24 E C 1.537 178.122 176.600 -0.025 0.000 0.991 24 E CA 2.672 59.114 56.400 0.069 0.000 0.799 24 E CB -0.598 29.191 29.700 0.149 0.000 0.748 24 E HN 0.012 8.573 8.360 0.335 0.000 0.449 25 A N -2.022 120.797 122.820 -0.002 0.000 2.019 25 A HA -0.145 4.159 4.320 -0.027 0.000 0.219 25 A C 1.932 179.473 177.584 -0.071 0.000 1.164 25 A CA 2.477 54.497 52.037 -0.028 0.000 0.644 25 A CB -0.884 18.108 19.000 -0.012 0.000 0.805 25 A HN -0.308 7.761 8.150 0.037 0.103 0.449 26 A N -2.583 120.184 122.820 -0.088 0.000 2.014 26 A HA -0.100 4.156 4.320 -0.106 0.000 0.218 26 A C 0.577 178.101 177.584 -0.099 0.000 1.163 26 A CA 1.897 53.871 52.037 -0.104 0.000 0.652 26 A CB -0.059 18.887 19.000 -0.090 0.000 0.808 26 A HN -0.345 7.524 8.150 -0.079 0.233 0.449 27 L N -4.030 117.132 121.223 -0.102 0.000 2.492 27 L HA -0.160 4.411 4.340 0.386 0.000 0.223 27 L C 1.277 178.141 176.870 -0.010 0.000 1.132 27 L CA 0.818 55.686 54.840 0.048 0.000 0.850 27 L CB -0.086 41.931 42.059 -0.070 0.000 0.966 27 L HN -0.451 7.523 8.230 -0.171 0.154 0.454 28 K N 0.607 120.957 120.400 -0.084 0.000 2.034 28 K HA -0.285 4.010 4.320 -0.041 0.000 0.214 28 K C 0.277 176.794 176.600 -0.138 0.000 1.051 28 K CA 5.585 61.821 56.287 -0.084 0.000 0.931 28 K CB -2.329 30.119 32.500 -0.087 0.000 0.715 28 K HN -0.713 7.295 8.250 -0.093 0.186 0.446 29 P HA -0.158 4.118 4.420 -0.240 0.000 0.220 29 P C -0.075 176.996 177.300 -0.381 0.000 1.148 29 P CA 2.146 65.010 63.100 -0.393 0.000 0.803 29 P CB -0.290 31.042 31.700 -0.612 0.000 0.782 30 F N -6.010 113.924 119.950 -0.025 0.000 2.743 30 F HA 0.052 4.574 4.527 -0.008 0.000 0.297 30 F C -1.095 174.696 175.800 -0.015 0.000 1.131 30 F CA -0.445 57.546 58.000 -0.016 0.000 1.426 30 F CB -0.064 38.925 39.000 -0.019 0.000 1.116 30 F HN -0.575 7.366 8.300 -0.329 0.161 0.583 31 N N -2.225 116.541 118.700 0.109 0.000 2.669 31 N HA -0.295 4.471 4.740 0.043 0.000 0.266 31 N C -2.424 173.136 175.510 0.084 0.000 1.024 31 N CA -0.295 52.795 53.050 0.067 0.000 0.766 31 N CB -1.794 36.718 38.487 0.041 0.000 0.898 31 N HN -0.457 7.766 8.380 0.044 0.183 0.548 32 P HA -0.011 4.452 4.420 0.071 0.000 0.268 32 P C -0.530 176.801 177.300 0.052 0.000 1.205 32 P CA -0.100 63.044 63.100 0.074 0.000 0.771 32 P CB 0.400 32.145 31.700 0.075 0.000 0.858 33 A N 3.400 126.245 122.820 0.042 0.000 2.504 33 A HA -0.231 4.107 4.320 0.030 0.000 0.257 33 A C 1.408 179.013 177.584 0.035 0.000 1.136 33 A CA 0.874 52.931 52.037 0.033 0.000 0.823 33 A CB 0.462 19.477 19.000 0.026 0.000 1.085 33 A HN 0.014 8.187 8.150 0.039 0.000 0.521 34 S N -0.669 115.049 115.700 0.029 0.000 2.459 34 S HA -0.397 4.092 4.470 0.032 0.000 0.204 34 S C 1.776 176.396 174.600 0.034 0.000 1.102 34 S CA 3.959 62.176 58.200 0.030 0.000 1.258 34 S CB -0.383 62.831 63.200 0.023 0.000 1.033 34 S HN 0.290 8.614 8.310 0.025 0.000 0.398 35 D N 0.458 120.875 120.400 0.028 0.000 2.154 35 D HA -0.285 4.437 4.640 0.030 -0.064 0.190 35 D C 2.426 178.749 176.300 0.038 0.000 1.003 35 D CA 3.428 57.446 54.000 0.030 0.000 0.849 35 D CB -0.964 39.849 40.800 0.022 0.000 0.942 35 D HN 0.267 8.652 8.370 0.024 0.000 0.446 36 L N -1.952 119.293 121.223 0.037 0.000 2.030 36 L HA -0.468 3.895 4.340 0.040 0.000 0.222 36 L C 2.384 179.294 176.870 0.067 0.000 1.082 36 L CA 2.766 57.632 54.840 0.044 0.000 0.785 36 L CB -0.660 41.421 42.059 0.037 0.000 0.895 36 L HN -0.292 7.961 8.230 0.031 -0.005 0.439 37 Q N -1.871 117.971 119.800 0.070 0.000 2.096 37 Q HA -0.492 3.919 4.340 0.118 0.000 0.204 37 Q C 1.768 177.834 176.000 0.111 0.000 0.982 37 Q CA 3.971 59.833 55.803 0.098 0.000 0.850 37 Q CB -0.247 28.539 28.738 0.079 0.000 0.901 37 Q HN -0.176 8.128 8.270 0.057 0.000 0.422 38 N N -1.942 116.803 118.700 0.076 0.000 2.060 38 N HA -0.354 4.425 4.740 0.065 0.000 0.195 38 N C 1.697 177.246 175.510 0.064 0.000 1.028 38 N CA 2.996 56.084 53.050 0.063 0.000 0.861 38 N CB -0.624 37.888 38.487 0.041 0.000 1.029 38 N HN -0.779 7.547 8.380 0.062 0.091 0.428 39 A N -0.381 122.477 122.820 0.063 0.000 1.972 39 A HA -0.120 4.350 4.320 0.032 -0.131 0.219 39 A C 2.238 179.868 177.584 0.078 0.000 1.169 39 A CA 2.720 54.789 52.037 0.053 0.000 0.635 39 A CB -0.603 18.426 19.000 0.049 0.000 0.810 39 A HN 0.214 8.403 8.150 0.060 -0.002 0.446 40 G N -2.424 106.474 108.800 0.163 0.000 2.421 40 G HA2 -0.307 3.829 3.960 0.293 0.000 0.217 40 G HA3 -0.307 3.982 3.960 0.549 0.000 0.217 40 G C 1.310 176.296 174.900 0.143 0.000 1.143 40 G CA 1.802 47.106 45.100 0.340 0.000 0.784 40 G HN -0.396 7.853 8.290 0.157 0.135 0.541 41 T N 4.946 119.586 114.554 0.143 0.000 2.643 41 T HA -0.370 3.992 4.350 0.019 0.000 0.264 41 T C 2.368 176.990 174.700 -0.130 0.000 1.045 41 T CA 5.157 67.264 62.100 0.012 0.000 1.155 41 T CB -0.411 68.494 68.868 0.061 0.000 0.863 41 T HN -0.251 7.966 8.240 0.164 0.122 0.420 42 Q N 1.450 121.209 119.800 -0.069 0.000 2.096 42 Q HA -0.410 3.886 4.340 -0.073 0.000 0.204 42 Q C 2.003 177.921 176.000 -0.137 0.000 0.982 42 Q CA 3.727 59.483 55.803 -0.079 0.000 0.850 42 Q CB -0.294 28.422 28.738 -0.037 0.000 0.901 42 Q HN -0.571 7.687 8.270 -0.019 0.000 0.422 43 L N -1.552 119.576 121.223 -0.158 0.000 2.103 43 L HA -0.376 3.902 4.340 -0.103 0.000 0.215 43 L C 1.551 178.237 176.870 -0.306 0.000 1.080 43 L CA 3.345 58.072 54.840 -0.189 0.000 0.764 43 L CB -0.472 41.498 42.059 -0.148 0.000 0.890 43 L HN -0.059 8.039 8.230 -0.108 0.068 0.435 44 K N -2.062 118.034 120.400 -0.506 0.000 2.062 44 K HA -0.217 3.865 4.320 -0.397 0.000 0.205 44 K C 2.183 178.661 176.600 -0.203 0.000 1.051 44 K CA 2.293 58.321 56.287 -0.432 0.000 0.941 44 K CB -0.445 31.743 32.500 -0.521 0.000 0.719 44 K HN -0.297 7.469 8.250 -0.590 0.130 0.440 45 R N -0.947 119.457 120.500 -0.160 0.000 2.080 45 R HA -0.335 3.960 4.340 -0.075 0.000 0.236 45 R C 2.777 179.033 176.300 -0.073 0.000 1.137 45 R CA 3.489 59.535 56.100 -0.090 0.000 0.943 45 R CB -0.478 29.781 30.300 -0.067 0.000 0.846 45 R HN -0.829 7.243 8.270 -0.183 0.088 0.431 46 L N -2.459 118.719 121.223 -0.074 0.000 2.197 46 L HA -0.304 4.012 4.340 -0.040 0.000 0.215 46 L C 2.510 179.351 176.870 -0.049 0.000 1.095 46 L CA 2.739 57.547 54.840 -0.052 0.000 0.764 46 L CB -0.944 41.086 42.059 -0.049 0.000 0.897 46 L HN -0.148 8.030 8.230 -0.088 0.000 0.436 47 V N -1.755 118.119 119.914 -0.066 0.000 2.488 47 V HA -0.230 3.869 4.120 -0.036 0.000 0.246 47 V C 1.647 177.717 176.094 -0.039 0.000 1.046 47 V CA 3.461 65.731 62.300 -0.050 0.000 1.053 47 V CB -0.382 31.403 31.823 -0.063 0.000 0.679 47 V HN -0.379 7.594 8.190 -0.094 0.161 0.458 48 D N -2.293 118.080 120.400 -0.045 0.000 2.370 48 D HA 0.052 4.678 4.640 -0.025 0.000 0.230 48 D C -0.101 176.184 176.300 -0.026 0.000 1.143 48 D CA 1.475 55.457 54.000 -0.031 0.000 0.834 48 D CB -0.399 40.382 40.800 -0.032 0.000 0.944 48 D HN -0.159 8.076 8.370 -0.060 0.099 0.504 49 T N -5.165 109.373 114.554 -0.026 0.000 3.043 49 T HA 0.129 4.468 4.350 -0.018 0.000 0.272 49 T C 0.094 174.784 174.700 -0.016 0.000 0.990 49 T CA -0.017 62.071 62.100 -0.021 0.000 0.897 49 T CB 1.080 69.934 68.868 -0.023 0.000 1.111 49 T HN -0.436 7.584 8.240 -0.030 0.202 0.529 50 L N 2.406 123.619 121.223 -0.016 0.000 2.332 50 L HA 0.564 4.898 4.340 -0.010 0.000 0.269 50 L C -2.012 174.852 176.870 -0.009 0.000 1.016 50 L CA -2.561 52.272 54.840 -0.012 0.000 0.809 50 L CB 0.007 42.060 42.059 -0.011 0.000 1.280 50 L HN -0.832 7.386 8.230 -0.019 0.000 0.447 51 P HA -0.040 4.376 4.420 -0.006 0.000 0.286 51 P C -0.267 177.030 177.300 -0.005 0.000 1.278 51 P CA -0.289 62.808 63.100 -0.006 0.000 0.785 51 P CB 0.546 32.243 31.700 -0.004 0.000 1.269 52 Q N -1.329 118.469 119.800 -0.004 0.000 2.134 52 Q HA -0.212 4.126 4.340 -0.004 0.000 0.195 52 Q C 2.271 178.270 176.000 -0.003 0.000 0.958 52 Q CA 3.676 59.477 55.803 -0.003 0.000 0.840 52 Q CB -0.193 28.544 28.738 -0.003 0.000 0.918 52 Q HN 0.322 8.590 8.270 -0.004 0.000 0.467 53 E N -0.565 119.634 120.200 -0.002 0.000 2.118 53 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 53 E C 2.091 178.691 176.600 -0.001 0.000 0.992 53 E CA 3.383 59.782 56.400 -0.001 0.000 0.804 53 E CB -0.403 29.297 29.700 -0.001 0.000 0.741 53 E HN 0.498 8.857 8.360 -0.002 0.000 0.458 54 T N -0.070 114.483 114.554 -0.002 0.000 2.915 54 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 54 T C 1.980 176.679 174.700 -0.002 0.000 1.071 54 T CA 3.165 65.264 62.100 -0.002 0.000 1.132 54 T CB -0.863 68.003 68.868 -0.003 0.000 0.878 54 T HN 0.130 8.359 8.240 -0.002 0.009 0.479 55 R N 1.941 122.439 120.500 -0.003 0.000 2.056 55 R HA -0.185 4.152 4.340 -0.004 0.000 0.227 55 R C 2.009 178.309 176.300 -0.001 0.000 1.149 55 R CA 3.338 59.437 56.100 -0.003 0.000 0.937 55 R CB -0.055 30.242 30.300 -0.005 0.000 0.835 55 R HN -0.506 7.606 8.270 -0.003 0.156 0.430 56 I N -1.294 119.276 120.570 -0.000 0.000 2.657 56 I HA -0.499 3.672 4.170 0.001 0.000 0.261 56 I C 1.823 177.942 176.117 0.003 0.000 1.212 56 I CA 3.342 64.643 61.300 0.001 0.000 1.453 56 I CB -0.617 37.383 38.000 0.001 0.000 1.092 56 I HN -0.198 8.011 8.210 -0.001 0.000 0.452 57 N N 0.825 119.527 118.700 0.003 0.000 2.124 57 N HA -0.231 4.512 4.740 0.005 0.000 0.188 57 N C 1.945 177.460 175.510 0.008 0.000 1.045 57 N CA 3.131 56.184 53.050 0.005 0.000 0.846 57 N CB 0.252 38.741 38.487 0.004 0.000 1.020 57 N HN -0.319 7.969 8.380 0.002 0.094 0.432 58 I N -0.617 119.958 120.570 0.008 0.000 2.399 58 I HA -0.314 3.865 4.170 0.015 0.000 0.254 58 I C 2.329 178.456 176.117 0.016 0.000 1.146 58 I CA 2.780 64.088 61.300 0.013 0.000 1.412 58 I CB -1.239 36.768 38.000 0.012 0.000 1.076 58 I HN -0.163 8.050 8.210 0.005 0.000 0.432 59 V N -0.287 119.634 119.914 0.011 0.000 2.535 59 V HA -0.315 3.812 4.120 0.013 0.000 0.246 59 V C 1.393 177.494 176.094 0.012 0.000 1.045 59 V CA 3.858 66.164 62.300 0.010 0.000 1.058 59 V CB -0.656 31.169 31.823 0.003 0.000 0.689 59 V HN -0.153 8.008 8.190 0.007 0.034 0.461 60 K N -3.911 116.495 120.400 0.010 0.000 2.417 60 K HA 0.054 4.381 4.320 0.011 0.000 0.196 60 K C 0.607 177.215 176.600 0.013 0.000 1.023 60 K CA -0.297 55.996 56.287 0.010 0.000 1.122 60 K CB -0.779 31.725 32.500 0.007 0.000 0.850 60 K HN -0.137 7.916 8.250 0.008 0.202 0.521 61 L N -0.752 120.480 121.223 0.015 0.000 2.515 61 L HA 0.280 4.628 4.340 0.014 0.000 0.202 61 L C 0.666 177.549 176.870 0.023 0.000 1.056 61 L CA 2.218 57.068 54.840 0.016 0.000 0.847 61 L CB 0.537 42.605 42.059 0.014 0.000 1.131 61 L HN 0.170 8.270 8.230 0.016 0.140 0.484 62 T N 2.291 116.863 114.554 0.030 0.000 2.946 62 T HA -0.312 4.062 4.350 0.040 0.000 0.271 62 T C 2.136 176.862 174.700 0.043 0.000 1.104 62 T CA 4.846 66.972 62.100 0.043 0.000 1.114 62 T CB -0.724 68.182 68.868 0.063 0.000 0.867 62 T HN -0.088 8.054 8.240 0.028 0.115 0.513 63 E N 0.566 120.786 120.200 0.034 0.000 2.086 63 E HA -0.142 4.232 4.350 0.040 0.000 0.190 63 E C 1.087 177.701 176.600 0.024 0.000 0.975 63 E CA 2.611 59.030 56.400 0.032 0.000 0.813 63 E CB -0.175 29.540 29.700 0.025 0.000 0.768 63 E HN -0.002 8.319 8.360 0.029 0.056 0.457 64 K N -3.384 117.028 120.400 0.020 0.000 2.211 64 K HA -0.213 4.115 4.320 0.014 0.000 0.203 64 K C 1.436 178.045 176.600 0.015 0.000 1.050 64 K CA 2.307 58.603 56.287 0.015 0.000 0.945 64 K CB -0.116 32.392 32.500 0.012 0.000 0.732 64 K HN -0.620 7.560 8.250 0.019 0.081 0.451 65 I N -2.718 117.862 120.570 0.017 0.000 2.400 65 I HA -0.267 3.909 4.170 0.011 0.000 0.248 65 I C 0.972 177.098 176.117 0.015 0.000 1.109 65 I CA 2.156 63.465 61.300 0.015 0.000 1.425 65 I CB 0.494 38.504 38.000 0.017 0.000 1.094 65 I HN -0.443 7.755 8.210 0.021 0.025 0.425 66 L N -2.341 118.895 121.223 0.022 0.000 2.208 66 L HA 0.008 4.356 4.340 0.013 0.000 0.196 66 L C 1.296 178.178 176.870 0.020 0.000 1.130 66 L CA 2.145 56.998 54.840 0.022 0.000 0.791 66 L CB 1.038 43.118 42.059 0.037 0.000 0.969 66 L HN -0.668 7.473 8.230 0.028 0.106 0.468 67 T N -0.596 113.975 114.554 0.027 0.000 3.843 67 T HA 0.051 4.413 4.350 0.020 0.000 0.227 67 T C -0.137 174.573 174.700 0.018 0.000 1.043 67 T CA -1.514 60.600 62.100 0.023 0.000 1.012 67 T CB -2.086 66.799 68.868 0.028 0.000 1.279 67 T HN -0.011 8.250 8.240 0.034 0.000 0.730 68 S N 5.676 121.385 115.700 0.014 0.000 2.443 68 S HA 0.172 4.649 4.470 0.012 0.000 0.284 68 S C -0.876 173.730 174.600 0.010 0.000 1.206 68 S CA -1.362 56.845 58.200 0.011 0.000 1.074 68 S CB 0.115 63.320 63.200 0.009 0.000 0.963 68 S HN -0.404 7.838 8.310 0.013 0.076 0.501 69 P HA -0.018 4.407 4.420 0.009 0.000 0.300 69 P C -0.958 176.346 177.300 0.006 0.000 1.294 69 P CA -0.283 62.822 63.100 0.008 0.000 0.757 69 P CB 0.239 31.944 31.700 0.008 0.000 1.377 70 L N -5.743 115.483 121.223 0.006 0.000 5.699 70 L HA -0.304 4.038 4.340 0.004 0.000 0.276 70 L C 0.106 176.979 176.870 0.004 0.000 1.125 70 L CA 1.010 55.853 54.840 0.005 0.000 1.287 70 L CB -0.975 41.087 42.059 0.004 0.000 2.083 70 L HN 0.004 8.237 8.230 0.006 0.000 0.864 71 C N 0.000 119.302 119.300 0.003 0.000 0.000 71 C HA 0.000 4.462 4.460 0.003 0.000 0.000 71 C CA 0.000 59.020 59.018 0.003 0.000 0.000 71 C CB 0.000 27.741 27.740 0.002 0.000 0.000 71 C HN 0.000 8.232 8.230 0.003 0.000 0.000