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 1vmp_1_A DATA FIRST_RESID 4 DATA SEQUENCE LGASWHRPDK ccLGYQKRPL PQVLLSSWYP TSQLcSKPGV IFLTKRGRQV DATA SEQUENCE cADKSKDWVK KLMQQLPVTA R 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 L HA 0.000 4.275 4.340 -0.108 0.000 0.000 4 L C 0.000 176.781 176.870 -0.148 0.000 0.000 4 L CA 0.000 54.779 54.840 -0.102 0.000 0.000 4 L CB 0.000 42.032 42.059 -0.045 0.000 0.000 5 G N 1.899 110.547 108.800 -0.253 0.000 2.295 5 G HA2 -0.052 3.824 3.960 -0.141 0.000 0.155 5 G HA3 -0.052 3.792 3.960 -0.194 0.000 0.155 5 G C -1.212 173.331 174.900 -0.596 0.000 1.307 5 G CA -0.216 44.725 45.100 -0.265 0.000 1.140 5 G HN 0.056 8.149 8.290 -0.329 0.000 0.470 6 A N 2.842 125.394 122.820 -0.446 0.000 3.046 6 A HA 0.191 4.001 4.320 -0.850 0.000 0.259 6 A C 0.026 177.201 177.584 -0.681 0.000 1.843 6 A CA -0.055 51.630 52.037 -0.588 0.000 1.451 6 A CB -1.728 17.144 19.000 -0.214 0.000 1.025 6 A HN 0.276 8.268 8.150 -0.265 0.000 0.625 7 S N 0.809 115.871 115.700 -1.063 0.000 2.446 7 S HA -0.068 4.199 4.470 -0.339 0.000 0.225 7 S C 1.446 175.837 174.600 -0.350 0.000 1.016 7 S CA 1.879 59.742 58.200 -0.563 0.000 0.943 7 S CB 0.778 63.705 63.200 -0.456 0.000 0.786 7 S HN 0.146 7.397 8.310 -1.658 0.065 0.508 8 W N -2.010 119.324 121.300 0.056 0.000 2.800 8 W HA -0.006 4.669 4.660 0.026 0.000 0.249 8 W C -0.194 176.364 176.519 0.064 0.000 1.294 8 W CA -1.405 55.968 57.345 0.047 0.000 1.402 8 W CB -0.582 28.904 29.460 0.044 0.000 1.126 8 W HN -0.207 6.829 8.180 -1.907 0.000 0.652 9 H N 3.001 122.084 119.070 0.021 0.000 3.014 9 H HA 0.071 4.722 4.556 0.159 0.000 0.266 9 H C -0.622 174.714 175.328 0.013 0.000 1.455 9 H CA -0.806 55.288 56.048 0.076 0.000 1.402 9 H CB -0.777 29.009 29.762 0.040 0.000 1.626 9 H HN -0.496 7.524 8.280 -0.157 0.166 0.520 10 R N 6.086 126.468 120.500 -0.197 0.000 2.641 10 R HA 0.212 4.506 4.340 -0.076 0.000 0.269 10 R C -1.423 174.747 176.300 -0.216 0.000 1.074 10 R CA -2.666 53.348 56.100 -0.143 0.000 1.133 10 R CB -1.018 29.233 30.300 -0.081 0.000 1.029 10 R HN -0.475 7.702 8.270 -0.155 0.000 0.488 11 P HA -0.056 4.352 4.420 -0.021 0.000 0.269 11 P C -1.314 175.963 177.300 -0.038 0.000 1.263 11 P CA -0.261 62.814 63.100 -0.042 0.000 0.813 11 P CB 0.123 31.820 31.700 -0.005 0.000 0.868 12 D N 6.606 126.977 120.400 -0.048 0.000 2.508 12 D HA -0.041 4.586 4.640 -0.021 0.000 0.224 12 D C -0.040 176.288 176.300 0.046 0.000 1.171 12 D CA -0.010 53.982 54.000 -0.014 0.000 1.006 12 D CB -1.080 39.707 40.800 -0.021 0.000 1.073 12 D HN 0.037 8.369 8.370 -0.063 0.000 0.513 13 K N 1.177 121.621 120.400 0.074 0.000 2.551 13 K HA 0.045 4.467 4.320 0.170 0.000 0.204 13 K C -1.006 175.660 176.600 0.109 0.000 1.033 13 K CA -1.115 55.262 56.287 0.150 0.000 1.187 13 K CB -1.099 31.545 32.500 0.241 0.000 0.900 13 K HN -0.198 8.064 8.250 0.057 0.022 0.499 14 c N -2.740 115.898 118.600 0.063 0.000 2.405 14 c HA 0.152 4.752 4.570 0.051 0.000 0.365 14 c C 0.328 174.429 174.090 0.018 0.000 1.233 14 c CA -0.637 55.715 56.329 0.038 0.000 2.230 14 c CB 0.617 43.138 42.510 0.018 0.000 2.443 14 c HN -0.366 7.767 8.230 0.051 0.128 0.556 15 c N 2.147 120.735 118.600 -0.020 0.000 2.470 15 c HA 0.190 4.749 4.570 -0.019 0.000 0.341 15 c C 0.484 174.480 174.090 -0.156 0.000 1.190 15 c CA -0.436 55.856 56.329 -0.062 0.000 1.904 15 c CB 1.950 44.435 42.510 -0.042 0.000 2.354 15 c HN 0.212 8.431 8.230 -0.017 0.000 0.509 16 L N 1.170 122.319 121.223 -0.123 0.000 2.109 16 L HA -0.029 4.238 4.340 -0.122 0.000 0.207 16 L C 0.162 176.897 176.870 -0.225 0.000 1.086 16 L CA 1.600 56.359 54.840 -0.134 0.000 0.760 16 L CB 0.408 42.424 42.059 -0.071 0.000 0.910 16 L HN 0.358 8.544 8.230 -0.074 0.000 0.437 17 G N -4.757 103.893 108.800 -0.250 0.000 2.690 17 G HA2 0.037 3.745 3.960 -0.420 0.000 0.293 17 G HA3 0.037 3.910 3.960 -0.145 0.000 0.293 17 G C -2.146 172.581 174.900 -0.289 0.000 1.399 17 G CA -0.644 44.278 45.100 -0.296 0.000 0.890 17 G HN -0.804 7.378 8.290 -0.179 0.000 0.485 18 Y N -1.699 118.640 120.300 0.065 0.000 2.403 18 Y HA -0.005 4.730 4.550 0.091 -0.130 0.323 18 Y C -0.084 175.914 175.900 0.163 0.000 1.226 18 Y CA -1.693 56.477 58.100 0.116 0.000 1.235 18 Y CB 2.019 40.559 38.460 0.133 0.000 1.248 18 Y HN -0.148 8.049 8.280 -0.138 0.000 0.489 19 Q N 2.263 122.310 119.800 0.411 0.000 2.297 19 Q HA -0.051 4.374 4.340 0.141 0.000 0.267 19 Q C -0.054 176.031 176.000 0.141 0.000 1.006 19 Q CA 0.367 56.302 55.803 0.220 0.000 0.896 19 Q CB 0.701 29.545 28.738 0.177 0.000 1.186 19 Q HN 0.259 8.830 8.270 0.502 0.000 0.392 20 K N 4.814 125.233 120.400 0.031 0.000 2.243 20 K HA -0.064 4.284 4.320 0.046 0.000 0.201 20 K C 0.550 176.978 176.600 -0.287 0.000 1.051 20 K CA 1.021 57.278 56.287 -0.050 0.000 0.970 20 K CB 0.296 32.793 32.500 -0.004 0.000 0.755 20 K HN 0.335 8.606 8.250 0.036 0.000 0.465 21 R N 1.140 121.478 120.500 -0.269 0.000 2.438 21 R HA 0.144 4.319 4.340 -0.275 0.000 0.287 21 R C -2.230 173.741 176.300 -0.548 0.000 1.077 21 R CA -2.251 53.661 56.100 -0.312 0.000 1.034 21 R CB 0.125 30.321 30.300 -0.173 0.000 0.993 21 R HN -0.427 7.720 8.270 -0.164 0.024 0.459 22 P HA 0.013 3.896 4.420 -0.896 0.000 0.275 22 P C -1.188 175.951 177.300 -0.269 0.000 1.276 22 P CA -0.223 62.563 63.100 -0.524 0.000 0.782 22 P CB 0.050 31.559 31.700 -0.319 0.000 0.851 23 L N 4.890 125.993 121.223 -0.200 0.000 2.452 23 L HA 0.164 4.466 4.340 -0.063 0.000 0.267 23 L C -0.222 176.617 176.870 -0.052 0.000 1.188 23 L CA -1.572 53.230 54.840 -0.062 0.000 0.821 23 L CB -0.772 41.309 42.059 0.035 0.000 1.102 23 L HN -0.015 8.056 8.230 -0.266 0.000 0.470 24 P HA 0.095 4.491 4.420 -0.038 0.000 0.249 24 P C 0.011 177.284 177.300 -0.046 0.000 1.737 24 P CA -0.597 62.481 63.100 -0.037 0.000 1.128 24 P CB -1.296 30.389 31.700 -0.025 0.000 1.942 25 Q N 3.558 123.321 119.800 -0.062 0.000 2.266 25 Q HA -0.614 3.624 4.340 -0.169 0.000 0.222 25 Q C 1.384 177.335 176.000 -0.082 0.000 1.078 25 Q CA 4.124 59.868 55.803 -0.100 0.000 0.964 25 Q CB -0.448 28.248 28.738 -0.070 0.000 1.094 25 Q HN 0.303 8.506 8.270 -0.049 0.037 0.465 26 V N -2.134 117.752 119.914 -0.045 0.000 2.324 26 V HA -0.413 3.693 4.120 -0.023 0.000 0.250 26 V C 1.590 177.674 176.094 -0.018 0.000 1.060 26 V CA 3.014 65.299 62.300 -0.026 0.000 1.042 26 V CB -0.727 31.087 31.823 -0.015 0.000 0.650 26 V HN -0.104 8.057 8.190 -0.038 0.005 0.450 27 L N -2.883 118.330 121.223 -0.017 0.000 2.263 27 L HA -0.247 4.099 4.340 0.010 0.000 0.216 27 L C -0.484 176.394 176.870 0.015 0.000 1.111 27 L CA 1.935 56.777 54.840 0.003 0.000 0.773 27 L CB 0.341 42.404 42.059 0.007 0.000 0.906 27 L HN 0.181 8.287 8.230 -0.023 0.110 0.439 28 L N -5.505 115.709 121.223 -0.014 0.000 2.399 28 L HA -0.116 4.356 4.340 0.078 -0.085 0.266 28 L C -0.189 176.707 176.870 0.042 0.000 1.114 28 L CA 0.192 55.041 54.840 0.015 0.000 0.804 28 L CB 0.761 42.745 42.059 -0.124 0.000 1.146 28 L HN -0.583 7.466 8.230 -0.054 0.149 0.451 29 S N -1.074 114.686 115.700 0.099 0.000 2.554 29 S HA 0.180 4.689 4.470 0.065 0.000 0.227 29 S C -0.333 174.345 174.600 0.129 0.000 1.050 29 S CA -0.066 58.189 58.200 0.091 0.000 0.927 29 S CB 2.538 65.784 63.200 0.076 0.000 0.859 29 S HN 0.890 9.168 8.310 0.142 0.117 0.494 30 S N -1.684 114.143 115.700 0.211 0.000 2.615 30 S HA 0.303 5.035 4.470 0.247 -0.115 0.268 30 S C -2.356 172.537 174.600 0.489 0.000 1.146 30 S CA 0.053 58.403 58.200 0.250 0.000 0.818 30 S CB 1.731 65.000 63.200 0.114 0.000 1.111 30 S HN -0.709 7.748 8.310 0.246 0.000 0.465 31 W N -1.647 119.843 121.300 0.316 0.000 2.884 31 W HA 0.829 5.859 4.660 0.339 -0.166 0.336 31 W C -2.383 174.235 176.519 0.164 0.000 1.038 31 W CA -1.497 56.033 57.345 0.307 0.000 1.247 31 W CB 2.518 32.245 29.460 0.447 0.000 1.351 31 W HN 0.870 8.942 8.180 -0.013 0.100 0.446 32 Y N 1.619 121.924 120.300 0.008 0.000 2.308 32 Y HA 0.433 4.699 4.550 -0.472 0.000 0.329 32 Y C -2.348 173.592 175.900 0.067 0.000 1.111 32 Y CA -3.712 54.291 58.100 -0.160 0.000 1.179 32 Y CB 0.121 38.523 38.460 -0.097 0.000 1.201 32 Y HN 0.145 8.648 8.280 0.371 0.000 0.483 33 P HA 0.101 4.749 4.420 0.380 0.000 0.276 33 P C -0.854 176.482 177.300 0.061 0.000 1.253 33 P CA -0.584 62.642 63.100 0.211 0.000 0.766 33 P CB 0.326 32.160 31.700 0.224 0.000 0.845 34 T N 3.936 118.481 114.554 -0.014 0.000 2.832 34 T HA 0.045 4.418 4.350 0.038 0.000 0.296 34 T C 0.551 175.272 174.700 0.035 0.000 0.968 34 T CA -1.317 60.787 62.100 0.006 0.000 1.107 34 T CB 0.688 69.554 68.868 -0.003 0.000 0.916 34 T HN 1.022 9.114 8.240 -0.048 0.119 0.517 35 S N 4.359 120.085 115.700 0.044 0.000 2.575 35 S HA -0.262 4.229 4.470 0.035 0.000 0.295 35 S C 1.319 175.937 174.600 0.030 0.000 1.267 35 S CA 0.085 58.305 58.200 0.034 0.000 1.074 35 S CB 0.647 63.864 63.200 0.028 0.000 0.829 35 S HN 0.486 8.827 8.310 0.053 0.000 0.497 36 Q N 7.484 127.298 119.800 0.024 0.000 2.515 36 Q HA -0.139 4.217 4.340 0.027 0.000 0.212 36 Q C 0.136 176.147 176.000 0.018 0.000 0.970 36 Q CA 1.240 57.055 55.803 0.020 0.000 0.941 36 Q CB -0.323 28.421 28.738 0.011 0.000 0.998 36 Q HN 0.647 8.931 8.270 0.023 0.000 0.518 37 L N -3.062 118.171 121.223 0.017 0.000 2.418 37 L HA -0.124 4.222 4.340 0.010 0.000 0.218 37 L C 0.709 177.585 176.870 0.011 0.000 1.125 37 L CA 0.511 55.358 54.840 0.012 0.000 0.835 37 L CB 0.007 42.072 42.059 0.010 0.000 0.953 37 L HN -0.694 7.449 8.230 0.018 0.098 0.454 38 c N -2.032 116.576 118.600 0.014 0.000 2.457 38 c HA -0.118 4.454 4.570 0.004 0.000 0.262 38 c C 1.391 175.485 174.090 0.007 0.000 2.638 38 c CA 0.257 56.591 56.329 0.009 0.000 1.785 38 c CB 0.193 42.711 42.510 0.013 0.000 1.919 38 c HN -0.437 7.656 8.230 0.020 0.149 0.507 39 S N 0.769 116.467 115.700 -0.003 0.000 2.348 39 S HA -0.264 4.201 4.470 -0.008 0.000 0.221 39 S C -0.058 174.549 174.600 0.011 0.000 1.033 39 S CA 2.362 60.556 58.200 -0.010 0.000 1.010 39 S CB 0.236 63.410 63.200 -0.043 0.000 0.891 39 S HN 0.266 8.569 8.310 -0.011 0.000 0.442 40 K N -1.815 118.608 120.400 0.039 0.000 2.536 40 K HA 0.340 4.696 4.320 0.059 0.000 0.269 40 K C -3.071 173.611 176.600 0.136 0.000 0.965 40 K CA -3.139 53.204 56.287 0.093 0.000 0.860 40 K CB 2.655 35.247 32.500 0.153 0.000 1.423 40 K HN -0.488 7.781 8.250 0.031 0.000 0.438 41 P HA 0.040 4.477 4.420 0.028 0.000 0.271 41 P C -0.681 176.598 177.300 -0.034 0.000 1.226 41 P CA -0.613 62.499 63.100 0.020 0.000 0.765 41 P CB 0.292 31.973 31.700 -0.033 0.000 0.835 42 G N 2.253 111.017 108.800 -0.060 0.000 2.708 42 G HA2 0.565 4.306 3.960 -0.642 0.000 0.289 42 G HA3 0.565 4.431 3.960 -0.146 0.007 0.289 42 G C -3.172 171.546 174.900 -0.303 0.000 1.416 42 G CA -0.095 44.814 45.100 -0.317 0.000 0.829 42 G HN 0.504 8.789 8.290 -0.009 0.000 0.480 43 V N 0.020 119.630 119.914 -0.506 0.000 2.524 43 V HA 0.812 4.913 4.120 -0.294 -0.157 0.297 43 V C -1.678 173.949 176.094 -0.778 0.000 1.035 43 V CA -2.373 59.625 62.300 -0.504 0.000 0.867 43 V CB 2.846 34.317 31.823 -0.585 0.000 1.004 43 V HN 0.901 8.545 8.190 -0.694 0.130 0.426 44 I N 9.540 129.628 120.570 -0.804 0.000 2.395 44 I HA 0.204 4.267 4.170 -0.466 -0.173 0.289 44 I C -1.124 174.703 176.117 -0.483 0.000 1.023 44 I CA -0.430 60.459 61.300 -0.685 0.000 1.350 44 I CB 1.268 38.837 38.000 -0.718 0.000 1.409 44 I HN -0.085 7.558 8.210 -0.946 0.000 0.507 45 F N 5.447 125.460 119.950 0.105 0.000 2.399 45 F HA 0.388 5.226 4.527 0.273 -0.147 0.334 45 F C -0.310 175.640 175.800 0.250 0.000 1.097 45 F CA -1.754 56.375 58.000 0.214 0.000 1.076 45 F CB 1.695 40.806 39.000 0.186 0.000 1.162 45 F HN 0.518 8.674 8.300 -0.044 0.117 0.495 46 L N 3.605 125.114 121.223 0.477 0.000 2.262 46 L HA 0.551 5.249 4.340 0.285 -0.187 0.288 46 L C 0.056 177.059 176.870 0.222 0.000 1.035 46 L CA -1.861 53.161 54.840 0.304 0.000 0.820 46 L CB 0.391 42.590 42.059 0.233 0.000 1.204 46 L HN 0.854 9.295 8.230 0.533 0.108 0.424 47 T N 2.728 117.388 114.554 0.177 0.000 2.816 47 T HA 0.355 4.912 4.350 0.113 -0.139 0.282 47 T C 1.914 176.666 174.700 0.087 0.000 0.993 47 T CA -1.589 60.583 62.100 0.120 0.000 0.994 47 T CB 1.174 70.105 68.868 0.104 0.000 1.025 47 T HN 0.139 8.488 8.240 0.182 0.000 0.529 48 K N 1.828 122.265 120.400 0.063 0.000 2.520 48 K HA -0.254 4.094 4.320 0.047 0.000 0.197 48 K C 1.309 177.935 176.600 0.043 0.000 1.043 48 K CA 3.116 59.431 56.287 0.046 0.000 0.944 48 K CB -0.484 32.036 32.500 0.034 0.000 0.770 48 K HN 0.057 8.342 8.250 0.057 0.000 0.480 49 R N -4.480 116.050 120.500 0.050 0.000 2.312 49 R HA 0.089 4.450 4.340 0.035 0.000 0.205 49 R C 0.101 176.431 176.300 0.049 0.000 0.904 49 R CA -0.353 55.774 56.100 0.044 0.000 1.052 49 R CB 0.200 30.526 30.300 0.044 0.000 1.014 49 R HN -0.263 7.951 8.270 0.060 0.093 0.503 50 G N -0.792 108.045 108.800 0.061 0.000 2.149 50 G HA2 -0.402 3.597 3.960 0.065 0.000 0.235 50 G HA3 -0.402 3.584 3.960 0.043 0.000 0.235 50 G C -0.354 174.593 174.900 0.078 0.000 1.018 50 G CA 0.167 45.303 45.100 0.061 0.000 0.728 50 G HN 0.209 8.349 8.290 0.070 0.191 0.508 51 R N -0.523 120.036 120.500 0.098 0.000 2.404 51 R HA 0.136 4.533 4.340 0.095 0.000 0.291 51 R C -0.861 175.536 176.300 0.162 0.000 1.025 51 R CA -0.873 55.294 56.100 0.111 0.000 0.991 51 R CB 1.293 31.652 30.300 0.098 0.000 1.053 51 R HN -0.495 7.808 8.270 0.098 0.026 0.479 52 Q N 1.243 121.144 119.800 0.168 0.000 2.235 52 Q HA 0.476 5.156 4.340 0.291 -0.165 0.250 52 Q C -0.427 175.694 176.000 0.202 0.000 0.909 52 Q CA -0.455 55.484 55.803 0.227 0.000 0.910 52 Q CB 1.354 30.232 28.738 0.233 0.000 1.223 52 Q HN 0.227 8.580 8.270 0.137 0.000 0.432 53 V N 3.654 123.701 119.914 0.222 0.000 2.445 53 V HA 0.189 4.428 4.120 0.197 0.000 0.283 53 V C -1.177 175.008 176.094 0.151 0.000 1.014 53 V CA -2.051 60.385 62.300 0.227 0.000 0.852 53 V CB 1.639 33.665 31.823 0.338 0.000 1.021 53 V HN 0.014 8.415 8.190 0.237 -0.069 0.435 54 c N 7.480 126.171 118.600 0.152 0.000 2.632 54 c HA -0.039 4.513 4.570 -0.029 0.000 0.415 54 c C -1.416 172.851 174.090 0.295 0.000 1.332 54 c CA 0.631 57.054 56.329 0.156 0.000 1.874 54 c CB -2.178 40.466 42.510 0.223 0.000 2.596 54 c HN 0.980 9.309 8.230 0.165 0.000 0.590 55 A N 2.269 125.040 122.820 -0.082 0.000 2.498 55 A HA 0.299 4.622 4.320 0.005 0.000 0.298 55 A C -2.555 174.127 177.584 -1.504 0.000 1.075 55 A CA -1.304 50.453 52.037 -0.466 0.000 0.714 55 A CB 3.096 21.768 19.000 -0.547 0.000 1.299 55 A HN -0.221 7.657 8.150 -0.289 0.098 0.407 56 D N 0.508 119.907 120.400 -1.669 0.000 2.343 56 D HA 0.061 3.703 4.640 -1.896 -0.140 0.255 56 D C 1.532 177.317 176.300 -0.857 0.000 1.187 56 D CA -0.103 53.029 54.000 -1.446 0.000 0.875 56 D CB 1.216 41.605 40.800 -0.686 0.000 1.136 56 D HN 0.307 8.062 8.370 -1.025 0.000 0.469 57 K N 8.893 128.900 120.400 -0.655 0.000 2.280 57 K HA -0.257 3.695 4.320 -0.613 0.000 0.202 57 K C 0.558 176.915 176.600 -0.405 0.000 1.047 57 K CA 1.913 57.891 56.287 -0.516 0.000 0.942 57 K CB -0.176 32.102 32.500 -0.371 0.000 0.739 57 K HN -0.074 7.810 8.250 -0.610 0.000 0.457 58 S N -3.479 112.020 115.700 -0.335 0.000 2.562 58 S HA -0.066 4.281 4.470 -0.205 0.000 0.221 58 S C 0.420 174.870 174.600 -0.251 0.000 0.975 58 S CA 0.934 58.995 58.200 -0.231 0.000 0.918 58 S CB 0.472 63.585 63.200 -0.146 0.000 0.772 58 S HN -0.331 8.060 8.310 -0.348 -0.289 0.531 59 K N 2.526 122.699 120.400 -0.378 0.000 2.205 59 K HA 0.015 4.212 4.320 -0.205 0.000 0.279 59 K C 0.379 176.715 176.600 -0.439 0.000 1.027 59 K CA 0.088 56.144 56.287 -0.385 0.000 0.932 59 K CB 1.030 33.203 32.500 -0.546 0.000 1.032 59 K HN -0.473 7.286 8.250 -0.488 0.198 0.466 60 D N 6.639 126.905 120.400 -0.224 0.000 2.182 60 D HA -0.389 4.167 4.640 -0.141 0.000 0.193 60 D C 1.778 177.980 176.300 -0.163 0.000 0.999 60 D CA 5.111 59.031 54.000 -0.133 0.000 0.850 60 D CB -0.215 40.589 40.800 0.007 0.000 0.994 60 D HN 0.662 8.963 8.370 -0.117 0.000 0.450 61 W N -3.053 118.220 121.300 -0.046 0.000 2.359 61 W HA -0.223 4.407 4.660 -0.050 0.000 0.275 61 W C 1.519 178.022 176.519 -0.026 0.000 1.217 61 W CA 2.076 59.397 57.345 -0.039 0.000 1.196 61 W CB -1.027 28.419 29.460 -0.022 0.000 1.129 61 W HN 0.232 8.561 8.180 0.248 0.000 0.566 62 V N 2.785 122.120 119.914 -0.964 0.000 2.300 62 V HA -0.407 3.365 4.120 -0.580 0.000 0.241 62 V C 1.770 177.619 176.094 -0.409 0.000 1.034 62 V CA 3.082 64.872 62.300 -0.849 0.000 1.021 62 V CB -0.216 30.881 31.823 -1.211 0.000 0.662 62 V HN -0.648 6.655 8.190 -1.192 0.172 0.458 63 K N -0.304 119.832 120.400 -0.440 0.000 2.103 63 K HA -0.418 3.622 4.320 -0.467 0.000 0.207 63 K C 2.484 178.933 176.600 -0.252 0.000 1.048 63 K CA 3.439 59.510 56.287 -0.361 0.000 0.930 63 K CB -0.739 31.590 32.500 -0.285 0.000 0.716 63 K HN 0.084 8.037 8.250 -0.495 0.000 0.444 64 K N -1.180 119.114 120.400 -0.176 0.000 2.026 64 K HA -0.266 3.999 4.320 -0.091 0.000 0.208 64 K C 2.647 179.179 176.600 -0.113 0.000 1.048 64 K CA 2.773 59.000 56.287 -0.100 0.000 0.929 64 K CB -0.337 32.143 32.500 -0.034 0.000 0.713 64 K HN 0.023 8.144 8.250 -0.189 0.015 0.439 65 L N -0.898 120.243 121.223 -0.137 0.000 2.056 65 L HA -0.363 3.852 4.340 -0.207 0.000 0.207 65 L C 2.169 178.918 176.870 -0.202 0.000 1.078 65 L CA 2.826 57.516 54.840 -0.251 0.000 0.749 65 L CB -0.251 41.433 42.059 -0.625 0.000 0.901 65 L HN -0.716 7.451 8.230 -0.105 0.000 0.433 66 M N -1.834 117.608 119.600 -0.264 0.000 2.149 66 M HA -0.458 3.473 4.480 -0.915 0.000 0.261 66 M C 2.760 178.960 176.300 -0.167 0.000 1.064 66 M CA 3.957 58.847 55.300 -0.684 0.000 1.102 66 M CB -0.194 31.610 32.600 -1.328 0.000 1.369 66 M HN 0.005 8.165 8.290 -0.218 0.000 0.408 67 Q N -4.722 115.006 119.800 -0.121 0.000 2.432 67 Q HA -0.150 4.222 4.340 0.053 0.000 0.205 67 Q C 1.276 177.293 176.000 0.030 0.000 0.945 67 Q CA 1.765 57.564 55.803 -0.007 0.000 0.924 67 Q CB -0.152 28.563 28.738 -0.039 0.000 1.016 67 Q HN -0.038 8.010 8.270 -0.176 0.116 0.503 68 Q N 0.008 119.814 119.800 0.009 0.000 2.159 68 Q HA -0.042 4.309 4.340 0.019 0.000 0.194 68 Q C -0.196 175.849 176.000 0.075 0.000 0.968 68 Q CA 1.374 57.188 55.803 0.017 0.000 0.837 68 Q CB 1.507 30.223 28.738 -0.037 0.000 0.920 68 Q HN -0.168 7.927 8.270 -0.037 0.153 0.485 69 L N -2.312 118.987 121.223 0.127 0.000 2.379 69 L HA 0.531 4.954 4.340 0.138 0.000 0.269 69 L C -2.143 174.959 176.870 0.387 0.000 1.084 69 L CA -2.919 52.052 54.840 0.219 0.000 0.802 69 L CB -0.626 41.568 42.059 0.225 0.000 1.175 69 L HN 0.340 8.504 8.230 0.081 0.114 0.448 70 P HA 0.037 4.570 4.420 0.188 0.000 0.277 70 P C -1.071 176.146 177.300 -0.138 0.000 1.276 70 P CA -0.897 62.277 63.100 0.123 0.000 0.788 70 P CB 0.546 32.270 31.700 0.041 0.000 1.114 71 V N -5.680 113.993 119.914 -0.401 0.000 2.546 71 V HA 0.293 3.665 4.120 -1.652 -0.244 0.284 71 V C -0.340 175.516 176.094 -0.397 0.000 1.050 71 V CA -1.308 60.463 62.300 -0.881 0.000 0.981 71 V CB 0.625 31.937 31.823 -0.852 0.000 0.990 71 V HN -0.012 8.046 8.190 -0.220 0.000 0.474 72 T N 6.149 120.530 114.554 -0.287 0.000 2.888 72 T HA -0.029 4.276 4.350 -0.075 0.000 0.301 72 T C 0.644 175.263 174.700 -0.134 0.000 1.001 72 T CA 0.841 62.878 62.100 -0.104 0.000 1.147 72 T CB 0.673 69.550 68.868 0.015 0.000 0.931 72 T HN -0.047 7.907 8.240 -0.355 0.073 0.541 73 A N 6.335 129.090 122.820 -0.109 0.000 2.119 73 A HA -0.048 4.207 4.320 -0.108 0.000 0.216 73 A C -0.236 177.284 177.584 -0.108 0.000 1.152 73 A CA 1.445 53.421 52.037 -0.101 0.000 0.708 73 A CB -0.009 18.946 19.000 -0.075 0.000 0.805 73 A HN 0.395 8.492 8.150 -0.088 0.000 0.460 74 R N 0.000 120.419 120.500 -0.136 0.000 0.000 74 R HA 0.000 4.262 4.340 -0.129 0.000 0.000 74 R CA 0.000 55.997 56.100 -0.171 0.000 0.000 74 R CB 0.000 30.192 30.300 -0.180 0.000 0.000 74 R HN 0.000 8.147 8.270 -0.133 0.044 0.000