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 2js2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMAEEVVVV AKFDYVAQQE QELDIKKNER LWLLDDSKSW WRVRNSMNKT DATA SEQUENCE GFVPSNYVER KNS 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 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N 0.489 116.202 115.700 0.022 0.000 2.556 2 S HA 0.189 4.674 4.470 0.024 0.000 0.280 2 S C -1.536 173.088 174.600 0.039 0.000 1.141 2 S CA -0.134 58.083 58.200 0.027 0.000 0.883 2 S CB 0.880 64.094 63.200 0.024 0.000 1.103 2 S HN 0.027 8.351 8.310 0.024 0.000 0.453 3 M N 4.847 124.473 119.600 0.042 0.000 1.998 3 M HA 0.281 4.806 4.480 0.075 0.000 0.289 3 M C -1.551 174.782 176.300 0.054 0.000 0.886 3 M CA 0.247 55.582 55.300 0.058 0.000 0.853 3 M CB 0.816 33.447 32.600 0.053 0.000 1.462 3 M HN 0.210 8.520 8.290 0.034 0.000 0.375 4 A N 3.396 126.255 122.820 0.064 0.000 2.281 4 A HA 0.243 4.587 4.320 0.041 0.000 0.329 4 A C -0.456 177.173 177.584 0.074 0.000 1.122 4 A CA -0.817 51.254 52.037 0.056 0.000 0.850 4 A CB 1.076 20.105 19.000 0.049 0.000 1.207 4 A HN 0.063 8.258 8.150 0.074 0.000 0.495 5 E N 0.325 120.554 120.200 0.049 0.000 2.301 5 E HA 0.182 4.555 4.350 0.038 0.000 0.275 5 E C -0.633 176.002 176.600 0.060 0.000 1.030 5 E CA -0.467 55.955 56.400 0.036 0.000 0.852 5 E CB 0.545 30.244 29.700 -0.002 0.000 1.060 5 E HN 0.076 8.457 8.360 0.035 0.000 0.401 6 E N 2.069 122.308 120.200 0.066 0.000 2.450 6 E HA 0.216 4.635 4.350 0.114 0.000 0.248 6 E C -0.466 176.149 176.600 0.026 0.000 0.930 6 E CA -1.186 55.285 56.400 0.119 0.000 0.854 6 E CB 1.085 31.006 29.700 0.367 0.000 1.355 6 E HN 0.140 8.505 8.360 0.009 0.000 0.402 7 V N 3.502 123.455 119.914 0.066 0.000 2.242 7 V HA 0.005 4.105 4.120 -0.032 0.000 0.242 7 V C -1.982 174.070 176.094 -0.070 0.000 1.240 7 V CA 0.277 62.578 62.300 0.002 0.000 1.211 7 V CB -0.672 31.167 31.823 0.027 0.000 1.338 7 V HN 0.227 8.502 8.190 0.142 0.000 0.499 8 V N 9.069 128.874 119.914 -0.182 0.000 2.667 8 V HA 0.638 4.654 4.120 -0.404 -0.139 0.308 8 V C -0.584 175.380 176.094 -0.216 0.000 1.048 8 V CA -1.639 60.458 62.300 -0.339 0.000 0.928 8 V CB 3.283 34.791 31.823 -0.526 0.000 1.004 8 V HN -0.405 7.689 8.190 -0.145 0.009 0.444 9 V N 2.677 122.475 119.914 -0.194 0.000 3.240 9 V HA 0.931 4.995 4.120 -0.093 0.000 0.306 9 V C -1.862 174.176 176.094 -0.094 0.000 1.227 9 V CA -3.260 58.981 62.300 -0.098 0.000 1.047 9 V CB 2.567 34.381 31.823 -0.015 0.000 1.203 9 V HN 0.991 8.917 8.190 -0.239 0.120 0.471 10 V N -1.949 117.948 119.914 -0.028 0.000 2.888 10 V HA 0.474 4.709 4.120 -0.059 -0.151 0.309 10 V C -2.423 173.674 176.094 0.005 0.000 1.114 10 V CA -3.085 59.194 62.300 -0.036 0.000 0.940 10 V CB 3.982 35.770 31.823 -0.058 0.000 1.021 10 V HN -0.080 8.120 8.190 0.018 0.000 0.426 11 A N 6.121 128.942 122.820 0.003 0.000 2.316 11 A HA 0.345 4.693 4.320 0.047 0.000 0.284 11 A C -1.099 176.450 177.584 -0.058 0.000 1.115 11 A CA -0.786 51.264 52.037 0.021 0.000 0.812 11 A CB 1.730 20.771 19.000 0.068 0.000 1.064 11 A HN 1.019 9.046 8.150 -0.008 0.118 0.489 12 K N 0.592 120.936 120.400 -0.094 0.000 2.168 12 K HA 0.074 4.173 4.320 -0.369 0.000 0.201 12 K C -0.341 175.897 176.600 -0.603 0.000 1.049 12 K CA 0.683 56.752 56.287 -0.363 0.000 0.974 12 K CB 1.560 33.849 32.500 -0.352 0.000 0.792 12 K HN 0.722 8.853 8.250 -0.006 0.115 0.463 13 F N -3.105 116.915 119.950 0.116 0.000 2.613 13 F HA 0.117 4.716 4.527 0.120 0.000 0.314 13 F C -2.059 173.896 175.800 0.259 0.000 1.075 13 F CA -1.354 56.760 58.000 0.189 0.000 0.945 13 F CB 2.982 42.116 39.000 0.224 0.000 1.310 13 F HN -0.754 7.665 8.300 0.198 0.000 0.467 14 D N -0.321 120.319 120.400 0.401 0.000 2.458 14 D HA -0.245 4.668 4.640 0.187 -0.161 0.243 14 D C -1.294 175.116 176.300 0.184 0.000 1.146 14 D CA 1.680 55.820 54.000 0.234 0.000 0.877 14 D CB 0.131 41.024 40.800 0.156 0.000 1.176 14 D HN 0.037 8.659 8.370 0.420 0.000 0.461 15 Y N 5.876 126.142 120.300 -0.057 0.000 2.327 15 Y HA 0.248 4.573 4.550 -0.374 0.000 0.325 15 Y C -2.330 173.509 175.900 -0.101 0.000 0.999 15 Y CA -1.022 56.935 58.100 -0.239 0.000 1.195 15 Y CB 2.177 40.418 38.460 -0.364 0.000 1.132 15 Y HN 0.675 8.943 8.280 0.161 0.109 0.455 16 V N 9.128 128.688 119.914 -0.589 0.000 2.583 16 V HA -0.012 3.911 4.120 -0.329 0.000 0.287 16 V C -0.592 175.015 176.094 -0.813 0.000 1.051 16 V CA -0.367 61.632 62.300 -0.502 0.000 1.010 16 V CB 0.860 32.524 31.823 -0.264 0.000 0.988 16 V HN 0.126 8.051 8.190 -0.441 0.000 0.478 17 A N 5.866 128.406 122.820 -0.466 0.000 2.293 17 A HA 0.157 4.211 4.320 -0.443 0.000 0.302 17 A C -0.477 177.010 177.584 -0.162 0.000 1.119 17 A CA -0.715 51.137 52.037 -0.307 0.000 0.823 17 A CB 1.285 20.232 19.000 -0.090 0.000 1.097 17 A HN -0.169 7.807 8.150 -0.290 0.000 0.491 18 Q N 0.708 120.463 119.800 -0.075 0.000 1.965 18 Q HA -0.217 4.089 4.340 -0.056 0.000 0.200 18 Q C -0.688 175.291 176.000 -0.035 0.000 0.981 18 Q CA 2.453 58.231 55.803 -0.042 0.000 0.834 18 Q CB 0.368 29.102 28.738 -0.008 0.000 0.900 18 Q HN 0.355 8.609 8.270 -0.027 0.000 0.426 19 Q N -4.822 114.966 119.800 -0.021 0.000 2.668 19 Q HA 0.189 4.516 4.340 -0.022 0.000 0.298 19 Q C 0.313 176.309 176.000 -0.008 0.000 1.071 19 Q CA -1.126 54.666 55.803 -0.018 0.000 0.789 19 Q CB 1.096 29.823 28.738 -0.018 0.000 1.497 19 Q HN -0.499 7.765 8.270 -0.010 0.000 0.460 20 E N 0.396 120.592 120.200 -0.007 0.000 2.515 20 E HA -0.305 4.052 4.350 0.012 0.000 0.201 20 E C 0.829 177.430 176.600 0.003 0.000 1.071 20 E CA 2.341 58.743 56.400 0.003 0.000 0.880 20 E CB -0.306 29.393 29.700 -0.001 0.000 0.828 20 E HN 0.501 8.855 8.360 -0.011 0.000 0.540 21 Q N -5.488 114.307 119.800 -0.009 0.000 2.297 21 Q HA -0.279 4.044 4.340 -0.029 0.000 0.204 21 Q C 0.442 176.432 176.000 -0.017 0.000 0.962 21 Q CA 1.502 57.290 55.803 -0.025 0.000 0.879 21 Q CB -0.072 28.642 28.738 -0.040 0.000 0.947 21 Q HN -0.006 8.177 8.270 -0.012 0.080 0.462 22 E N -2.361 117.853 120.200 0.024 0.000 2.405 22 E HA 0.245 4.640 4.350 0.075 0.000 0.249 22 E C -1.852 174.831 176.600 0.138 0.000 1.028 22 E CA -2.294 54.161 56.400 0.092 0.000 0.897 22 E CB 2.082 31.862 29.700 0.133 0.000 1.262 22 E HN -0.275 7.923 8.360 0.020 0.175 0.442 23 L N 0.290 121.661 121.223 0.247 0.000 2.296 23 L HA 0.257 4.701 4.340 0.174 0.000 0.286 23 L C -1.669 175.356 176.870 0.258 0.000 1.023 23 L CA -1.441 53.546 54.840 0.246 0.000 0.812 23 L CB 1.642 43.883 42.059 0.303 0.000 1.223 23 L HN -0.107 8.329 8.230 0.343 0.000 0.421 24 D N 2.971 123.460 120.400 0.148 0.000 2.198 24 D HA 0.079 4.828 4.640 0.015 -0.100 0.245 24 D C -1.336 175.050 176.300 0.144 0.000 1.079 24 D CA -1.063 52.983 54.000 0.077 0.000 0.854 24 D CB 1.285 42.082 40.800 -0.006 0.000 1.148 24 D HN 0.004 8.449 8.370 0.125 0.000 0.456 25 I N -4.647 116.026 120.570 0.173 0.000 2.828 25 I HA 0.473 4.738 4.170 0.159 0.000 0.302 25 I C -2.119 174.079 176.117 0.136 0.000 1.101 25 I CA -1.639 59.769 61.300 0.180 0.000 1.031 25 I CB 3.972 42.109 38.000 0.229 0.000 1.231 25 I HN 0.685 8.987 8.210 0.153 0.000 0.427 26 K N 2.307 122.775 120.400 0.114 0.000 2.267 26 K HA 0.223 4.600 4.320 0.095 0.000 0.246 26 K C -0.581 176.072 176.600 0.089 0.000 0.954 26 K CA -2.770 53.573 56.287 0.093 0.000 0.824 26 K CB 2.605 35.147 32.500 0.070 0.000 1.167 26 K HN 0.256 8.574 8.250 0.113 0.000 0.431 27 K N 3.951 124.406 120.400 0.092 0.000 2.472 27 K HA -0.343 4.011 4.320 0.056 0.000 0.280 27 K C -0.212 176.389 176.600 0.002 0.000 1.028 27 K CA 2.036 58.356 56.287 0.055 0.000 1.045 27 K CB -0.108 32.438 32.500 0.077 0.000 0.902 27 K HN -0.216 8.394 8.250 0.102 -0.298 0.478 28 N N 1.031 119.704 118.700 -0.046 0.000 2.800 28 N HA -0.411 4.420 4.740 -0.082 -0.140 0.250 28 N C -1.253 174.239 175.510 -0.031 0.000 1.078 28 N CA 2.010 55.026 53.050 -0.057 0.000 0.804 28 N CB -0.766 37.687 38.487 -0.057 0.000 1.135 28 N HN 0.275 8.514 8.380 -0.072 0.097 0.565 29 E N -0.817 119.380 120.200 -0.006 0.000 2.277 29 E HA 0.113 4.457 4.350 -0.010 0.000 0.274 29 E C -1.122 175.462 176.600 -0.026 0.000 1.022 29 E CA -1.856 54.544 56.400 0.001 0.000 0.853 29 E CB 2.063 31.788 29.700 0.041 0.000 1.086 29 E HN -0.428 7.885 8.360 0.010 0.053 0.397 30 R N 3.843 124.297 120.500 -0.078 0.000 2.308 30 R HA 0.345 4.763 4.340 -0.153 -0.171 0.305 30 R C -1.347 174.815 176.300 -0.231 0.000 1.053 30 R CA -0.476 55.510 56.100 -0.191 0.000 0.957 30 R CB 0.608 30.728 30.300 -0.300 0.000 1.022 30 R HN 0.218 8.450 8.270 -0.063 0.000 0.461 31 L N 0.948 122.054 121.223 -0.194 0.000 2.279 31 L HA 0.387 4.803 4.340 0.128 0.000 0.262 31 L C -1.224 175.561 176.870 -0.143 0.000 1.019 31 L CA -2.467 52.361 54.840 -0.020 0.000 0.823 31 L CB 3.007 45.158 42.059 0.154 0.000 1.358 31 L HN 0.196 8.203 8.230 -0.167 0.123 0.432 32 W N -1.066 120.267 121.300 0.055 0.000 2.349 32 W HA 0.293 5.100 4.660 0.021 -0.134 0.309 32 W C -1.242 175.299 176.519 0.037 0.000 1.083 32 W CA -0.760 56.606 57.345 0.036 0.000 1.224 32 W CB 2.113 31.593 29.460 0.033 0.000 1.256 32 W HN 1.127 9.611 8.180 0.695 0.112 0.461 33 L N 5.218 126.530 121.223 0.149 0.000 2.282 33 L HA 0.227 4.628 4.340 0.102 0.000 0.288 33 L C -1.634 175.265 176.870 0.047 0.000 1.033 33 L CA -1.150 53.724 54.840 0.056 0.000 0.807 33 L CB 1.778 43.781 42.059 -0.093 0.000 1.209 33 L HN 0.173 8.457 8.230 0.090 0.000 0.423 34 L N 4.749 126.006 121.223 0.056 0.000 2.488 34 L HA 0.347 4.712 4.340 0.041 0.000 0.186 34 L C 0.552 177.419 176.870 -0.004 0.000 1.124 34 L CA 0.659 55.527 54.840 0.047 0.000 0.838 34 L CB 0.689 42.804 42.059 0.093 0.000 1.107 34 L HN 0.814 9.094 8.230 0.083 0.000 0.494 35 D N 0.269 120.671 120.400 0.003 0.000 2.408 35 D HA 0.154 4.760 4.640 -0.056 0.000 0.243 35 D C -1.336 174.874 176.300 -0.149 0.000 1.075 35 D CA 0.344 54.320 54.000 -0.039 0.000 0.832 35 D CB 1.970 42.791 40.800 0.034 0.000 1.162 35 D HN -0.571 7.833 8.370 0.056 0.000 0.515 36 D N 1.828 122.070 120.400 -0.263 0.000 2.623 36 D HA 0.091 4.299 4.640 -0.720 0.000 0.252 36 D C -0.592 175.606 176.300 -0.171 0.000 1.294 36 D CA -0.024 53.652 54.000 -0.541 0.000 0.824 36 D CB 0.770 41.030 40.800 -0.900 0.000 1.070 36 D HN 0.364 8.616 8.370 -0.197 0.000 0.487 37 S N -1.524 114.150 115.700 -0.043 0.000 2.556 37 S HA -0.082 4.393 4.470 0.008 0.000 0.216 37 S C -0.796 173.843 174.600 0.065 0.000 0.970 37 S CA 0.777 58.985 58.200 0.012 0.000 0.912 37 S CB -0.074 63.127 63.200 0.001 0.000 0.790 37 S HN 0.099 8.314 8.310 -0.048 0.066 0.504 38 K N -1.222 119.245 120.400 0.112 0.000 2.318 38 K HA 0.260 4.635 4.320 0.092 0.000 0.265 38 K C -0.474 176.216 176.600 0.151 0.000 1.055 38 K CA -1.162 55.186 56.287 0.102 0.000 0.896 38 K CB 1.499 34.021 32.500 0.036 0.000 1.479 38 K HN -1.073 7.206 8.250 0.155 0.064 0.449 39 S N -0.810 114.958 115.700 0.113 0.000 2.353 39 S HA -0.214 4.264 4.470 0.013 0.000 0.222 39 S C 0.026 174.619 174.600 -0.011 0.000 1.035 39 S CA 2.254 60.507 58.200 0.087 0.000 1.025 39 S CB -0.024 63.301 63.200 0.209 0.000 0.902 39 S HN 0.172 8.547 8.310 0.108 0.000 0.440 40 W N -0.148 121.033 121.300 -0.199 0.000 2.361 40 W HA -0.017 4.598 4.660 -0.276 -0.120 0.309 40 W C -0.298 176.048 176.519 -0.287 0.000 1.122 40 W CA -0.539 56.649 57.345 -0.261 0.000 1.208 40 W CB 0.761 30.127 29.460 -0.158 0.000 1.246 40 W HN -0.691 7.670 8.180 0.302 0.000 0.490 41 W N 3.608 124.829 121.300 -0.132 0.000 2.261 41 W HA 0.031 4.683 4.660 -0.184 -0.102 0.323 41 W C -0.128 176.365 176.519 -0.044 0.000 1.243 41 W CA -2.512 54.756 57.345 -0.129 0.000 1.210 41 W CB 0.798 30.221 29.460 -0.062 0.000 1.149 41 W HN -0.031 8.095 8.180 -0.090 0.000 0.562 42 R N 3.754 124.373 120.500 0.199 0.000 2.204 42 R HA 0.608 5.526 4.340 0.593 -0.222 0.341 42 R C -1.319 175.150 176.300 0.283 0.000 1.035 42 R CA -0.522 55.786 56.100 0.348 0.000 0.887 42 R CB 0.486 30.996 30.300 0.349 0.000 1.114 42 R HN 0.849 9.188 8.270 0.116 0.000 0.473 43 V N 0.540 120.646 119.914 0.320 0.000 3.141 43 V HA 1.100 5.506 4.120 0.241 -0.141 0.312 43 V C -2.439 173.813 176.094 0.264 0.000 1.157 43 V CA -3.274 59.191 62.300 0.275 0.000 1.041 43 V CB 4.099 36.092 31.823 0.284 0.000 1.071 43 V HN 0.432 8.852 8.190 0.385 0.000 0.441 44 R N 0.250 120.921 120.500 0.285 0.000 2.599 44 R HA 0.919 5.560 4.340 0.187 -0.189 0.295 44 R C -1.349 175.178 176.300 0.378 0.000 0.963 44 R CA -2.218 54.023 56.100 0.235 0.000 0.883 44 R CB 3.740 34.100 30.300 0.100 0.000 1.171 44 R HN 0.807 9.165 8.270 0.342 0.117 0.450 45 N N 5.828 124.694 118.700 0.277 0.000 2.643 45 N HA 0.374 5.443 4.740 0.549 0.000 0.305 45 N C 1.342 177.016 175.510 0.274 0.000 1.283 45 N CA -1.820 51.449 53.050 0.364 0.000 0.946 45 N CB 0.853 39.481 38.487 0.236 0.000 1.149 45 N HN -0.210 8.278 8.380 0.180 0.000 0.600 46 S N -0.917 114.990 115.700 0.344 0.000 2.474 46 S HA -0.230 4.321 4.470 0.135 0.000 0.235 46 S C 0.308 174.941 174.600 0.056 0.000 0.997 46 S CA 3.413 61.737 58.200 0.207 0.000 0.949 46 S CB -0.199 63.148 63.200 0.245 0.000 0.766 46 S HN 0.392 8.921 8.310 0.366 0.000 0.517 47 M N -0.023 119.614 119.600 0.062 0.000 2.633 47 M HA -0.027 4.465 4.480 0.019 0.000 0.226 47 M C -1.084 175.210 176.300 -0.009 0.000 1.137 47 M CA -1.362 53.954 55.300 0.027 0.000 1.020 47 M CB -0.915 31.710 32.600 0.043 0.000 1.675 47 M HN -0.642 7.791 8.290 0.106 -0.080 0.500 48 N N -4.776 113.892 118.700 -0.053 0.000 2.678 48 N HA -0.430 4.208 4.740 -0.170 0.000 0.249 48 N C -0.611 174.871 175.510 -0.047 0.000 1.119 48 N CA 1.480 54.470 53.050 -0.100 0.000 0.718 48 N CB -2.205 36.216 38.487 -0.110 0.000 1.060 48 N HN -0.486 7.645 8.380 -0.062 0.212 0.552 49 K N -2.004 118.395 120.400 -0.003 0.000 2.211 49 K HA 0.328 4.650 4.320 0.004 0.000 0.237 49 K C -1.306 175.326 176.600 0.053 0.000 1.002 49 K CA -1.944 54.355 56.287 0.020 0.000 0.885 49 K CB 3.015 35.534 32.500 0.031 0.000 1.136 49 K HN -0.634 7.829 8.250 0.015 -0.204 0.448 50 T N -0.916 113.674 114.554 0.061 0.000 2.903 50 T HA 0.812 5.429 4.350 0.138 -0.184 0.299 50 T C -1.338 173.426 174.700 0.107 0.000 1.093 50 T CA -1.391 60.769 62.100 0.100 0.000 1.002 50 T CB 3.315 72.231 68.868 0.081 0.000 1.127 50 T HN 0.326 8.590 8.240 0.041 0.000 0.488 51 G N 0.872 109.783 108.800 0.184 0.000 2.335 51 G HA2 0.140 4.112 3.960 0.019 0.000 0.291 51 G HA3 0.140 4.159 3.960 0.161 0.038 0.291 51 G C -3.148 172.042 174.900 0.483 0.000 1.261 51 G CA 0.414 45.624 45.100 0.182 0.000 0.871 51 G HN -0.171 8.263 8.290 0.239 0.000 0.491 52 F N -0.930 119.175 119.950 0.258 0.000 2.450 52 F HA 0.956 5.932 4.527 0.345 -0.243 0.332 52 F C 0.217 176.320 175.800 0.506 0.000 1.093 52 F CA -3.191 55.038 58.000 0.381 0.000 1.003 52 F CB 2.738 41.961 39.000 0.373 0.000 1.151 52 F HN 0.059 8.567 8.300 0.348 0.000 0.474 53 V N -4.391 115.834 119.914 0.518 0.000 2.914 53 V HA 0.662 4.807 4.120 0.043 0.000 0.314 53 V C -2.384 173.368 176.094 -0.569 0.000 1.084 53 V CA -4.531 57.798 62.300 0.047 0.000 0.963 53 V CB 2.789 34.648 31.823 0.061 0.000 1.025 53 V HN 0.820 9.278 8.190 0.447 0.000 0.432 54 P HA 0.328 3.570 4.420 -1.964 0.000 0.276 54 P C 0.493 177.314 177.300 -0.798 0.000 1.235 54 P CA -0.351 61.941 63.100 -1.347 0.000 0.772 54 P CB 0.851 31.901 31.700 -1.083 0.000 0.871 55 S N 3.785 118.950 115.700 -0.891 0.000 2.507 55 S HA -0.252 3.656 4.470 -1.106 -0.102 0.235 55 S C 0.213 174.483 174.600 -0.551 0.000 0.988 55 S CA 1.991 59.652 58.200 -0.898 0.000 0.944 55 S CB -0.158 62.452 63.200 -0.983 0.000 0.762 55 S HN 0.302 8.014 8.310 -0.996 0.000 0.526 56 N N -1.758 116.681 118.700 -0.435 0.000 2.416 56 N HA -0.068 4.480 4.740 -0.320 0.000 0.177 56 N C -0.038 175.250 175.510 -0.370 0.000 1.036 56 N CA 1.421 54.243 53.050 -0.381 0.000 0.901 56 N CB 0.005 38.233 38.487 -0.431 0.000 0.976 56 N HN -0.050 7.985 8.380 -0.473 0.061 0.444 57 Y N -4.336 115.842 120.300 -0.203 0.000 2.462 57 Y HA 0.072 4.728 4.550 0.176 0.000 0.253 57 Y C -1.018 174.840 175.900 -0.071 0.000 1.095 57 Y CA 0.645 58.725 58.100 -0.032 0.000 1.283 57 Y CB 2.506 40.938 38.460 -0.047 0.000 1.138 57 Y HN -0.461 7.593 8.280 -0.116 0.156 0.522 58 V N -7.483 112.399 119.914 -0.053 0.000 2.823 58 V HA 0.554 4.695 4.120 0.035 0.000 0.312 58 V C -1.941 174.112 176.094 -0.068 0.000 1.072 58 V CA -2.502 59.785 62.300 -0.022 0.000 0.937 58 V CB 3.055 34.903 31.823 0.041 0.000 1.013 58 V HN -0.649 7.427 8.190 -0.189 0.000 0.430 59 E N 1.601 121.881 120.200 0.133 0.000 2.449 59 E HA 0.392 5.010 4.350 0.446 0.000 0.278 59 E C -1.565 175.234 176.600 0.332 0.000 0.992 59 E CA -1.971 54.601 56.400 0.286 0.000 0.807 59 E CB 4.977 34.732 29.700 0.091 0.000 1.350 59 E HN 0.329 8.763 8.360 0.124 0.000 0.462 60 R N -0.006 120.662 120.500 0.280 0.000 2.641 60 R HA -0.025 4.322 4.340 0.013 0.000 0.269 60 R C -0.220 176.092 176.300 0.019 0.000 1.074 60 R CA 0.009 56.141 56.100 0.054 0.000 1.133 60 R CB 0.476 30.750 30.300 -0.042 0.000 1.029 60 R HN 0.391 8.888 8.270 0.380 0.000 0.488 61 K N 1.602 121.984 120.400 -0.029 0.000 2.382 61 K HA -0.055 4.243 4.320 -0.036 0.000 0.275 61 K C -0.118 176.461 176.600 -0.035 0.000 1.009 61 K CA 0.474 56.736 56.287 -0.041 0.000 0.970 61 K CB 0.387 32.846 32.500 -0.068 0.000 0.934 61 K HN 0.311 8.529 8.250 -0.052 0.000 0.479 62 N N 0.990 119.671 118.700 -0.032 0.000 2.392 62 N HA -0.058 4.668 4.740 -0.023 0.000 0.177 62 N C -0.377 175.114 175.510 -0.031 0.000 1.066 62 N CA 0.898 53.931 53.050 -0.027 0.000 0.895 62 N CB 0.164 38.636 38.487 -0.024 0.000 0.988 62 N HN 0.575 8.934 8.380 -0.035 0.000 0.457 63 S N 0.000 115.678 115.700 -0.037 0.000 2.498 63 S HA 0.000 4.451 4.470 -0.031 0.000 0.327 63 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 63 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 63 S HN 0.000 8.245 8.310 -0.042 0.040 0.517