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 1awx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMSTSELKK VVALYDYMPM NANDLQLRKG DEYFILEESN LPWWRARDKN DATA SEQUENCE GQEGYIPSNY VTEAEDS 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.630 116.327 115.700 -0.005 0.000 2.745 2 S HA 0.194 4.662 4.470 -0.003 0.000 0.306 2 S C -0.824 173.774 174.600 -0.004 0.000 1.137 2 S CA -0.441 57.757 58.200 -0.004 0.000 0.900 2 S CB 1.932 65.130 63.200 -0.002 0.000 1.176 2 S HN -0.144 8.163 8.310 -0.005 0.000 0.520 3 M N 1.634 121.232 119.600 -0.003 0.000 3.994 3 M HA -0.191 4.289 4.480 -0.001 0.000 0.157 3 M C 0.351 176.648 176.300 -0.005 0.000 1.524 3 M CA -0.098 55.201 55.300 -0.003 0.000 1.081 3 M CB 0.286 32.884 32.600 -0.002 0.000 1.342 3 M HN 0.171 8.460 8.290 -0.002 0.000 0.250 4 S N 3.378 119.075 115.700 -0.004 0.000 2.442 4 S HA -0.153 4.309 4.470 -0.014 0.000 0.236 4 S C 0.517 175.113 174.600 -0.006 0.000 1.007 4 S CA 2.114 60.309 58.200 -0.008 0.000 0.965 4 S CB 0.080 63.277 63.200 -0.006 0.000 0.773 4 S HN 0.381 8.690 8.310 -0.002 0.000 0.504 5 T N -2.118 112.436 114.554 0.002 0.000 2.897 5 T HA -0.268 4.091 4.350 0.015 0.000 0.271 5 T C 1.566 176.264 174.700 -0.003 0.000 1.084 5 T CA 2.623 64.727 62.100 0.007 0.000 1.123 5 T CB -0.447 68.428 68.868 0.012 0.000 0.865 5 T HN -0.189 8.018 8.240 0.003 0.035 0.496 6 S N 3.190 118.885 115.700 -0.008 0.000 2.380 6 S HA -0.274 4.190 4.470 -0.010 0.000 0.217 6 S C 1.204 175.791 174.600 -0.022 0.000 1.036 6 S CA 3.094 61.286 58.200 -0.013 0.000 1.050 6 S CB 0.115 63.307 63.200 -0.012 0.000 1.016 6 S HN -0.518 7.748 8.310 -0.007 0.040 0.419 7 E N 1.991 122.173 120.200 -0.029 0.000 2.201 7 E HA 0.085 4.409 4.350 -0.044 0.000 0.272 7 E C -1.618 174.946 176.600 -0.060 0.000 1.228 7 E CA -0.858 55.516 56.400 -0.044 0.000 1.305 7 E CB -0.991 28.682 29.700 -0.044 0.000 1.381 7 E HN 0.286 8.631 8.360 -0.026 0.000 0.475 8 L N -0.563 120.628 121.223 -0.053 0.000 2.710 8 L HA 0.277 4.559 4.340 -0.097 0.000 0.262 8 L C -2.415 174.424 176.870 -0.051 0.000 0.940 8 L CA 0.991 55.795 54.840 -0.061 0.000 0.944 8 L CB 1.756 43.795 42.059 -0.032 0.000 1.348 8 L HN -0.588 7.568 8.230 -0.042 0.049 0.425 9 K N 5.213 125.564 120.400 -0.083 0.000 2.126 9 K HA 0.364 4.638 4.320 -0.078 0.000 0.245 9 K C -1.090 175.420 176.600 -0.150 0.000 1.068 9 K CA -1.507 54.721 56.287 -0.098 0.000 0.877 9 K CB 3.009 35.453 32.500 -0.094 0.000 1.406 9 K HN 0.062 8.245 8.250 -0.112 0.000 0.490 10 K N -2.336 117.922 120.400 -0.236 0.000 2.502 10 K HA 0.045 4.179 4.320 -0.309 0.000 0.252 10 K C -0.761 175.759 176.600 -0.134 0.000 1.043 10 K CA -0.695 55.395 56.287 -0.329 0.000 0.999 10 K CB 1.109 33.218 32.500 -0.651 0.000 1.343 10 K HN 0.023 8.142 8.250 -0.219 0.000 0.513 11 V N -5.300 114.572 119.914 -0.070 0.000 3.178 11 V HA 0.376 4.595 4.120 0.023 -0.085 0.302 11 V C -2.156 173.934 176.094 -0.007 0.000 1.262 11 V CA -1.827 60.505 62.300 0.054 0.000 1.030 11 V CB 2.635 34.621 31.823 0.271 0.000 1.074 11 V HN 0.160 8.275 8.190 -0.126 0.000 0.438 12 V N 0.313 120.224 119.914 -0.005 0.000 3.336 12 V HA -0.002 4.054 4.120 -0.222 -0.069 0.314 12 V C -1.288 174.806 176.094 0.001 0.000 1.088 12 V CA -1.280 60.962 62.300 -0.096 0.000 1.033 12 V CB 2.322 34.102 31.823 -0.072 0.000 1.181 12 V HN 0.325 8.472 8.190 0.035 0.064 0.449 13 A N -0.600 122.198 122.820 -0.036 0.000 2.343 13 A HA 0.420 4.939 4.320 0.331 0.000 0.316 13 A C -0.899 176.705 177.584 0.034 0.000 1.104 13 A CA -1.259 50.880 52.037 0.170 0.000 0.768 13 A CB 1.945 21.100 19.000 0.258 0.000 1.213 13 A HN 0.147 8.224 8.150 -0.122 0.000 0.456 14 L N 3.053 124.272 121.223 -0.006 0.000 2.208 14 L HA 0.060 4.207 4.340 -0.320 0.000 0.196 14 L C 0.457 177.086 176.870 -0.402 0.000 1.130 14 L CA 2.050 56.694 54.840 -0.327 0.000 0.791 14 L CB 0.902 42.670 42.059 -0.485 0.000 0.969 14 L HN 0.611 8.804 8.230 0.106 0.101 0.468 15 Y N -3.994 116.363 120.300 0.094 0.000 2.545 15 Y HA -0.033 4.578 4.550 0.102 0.000 0.324 15 Y C -1.438 174.658 175.900 0.325 0.000 1.220 15 Y CA -0.643 57.553 58.100 0.160 0.000 1.290 15 Y CB 1.301 39.797 38.460 0.059 0.000 1.355 15 Y HN -0.644 7.656 8.280 0.033 0.000 0.516 16 D N -1.624 119.049 120.400 0.456 0.000 2.344 16 D HA -0.119 4.615 4.640 0.313 0.094 0.244 16 D C -1.305 175.242 176.300 0.412 0.000 1.134 16 D CA 1.109 55.319 54.000 0.351 0.000 0.930 16 D CB 0.707 41.652 40.800 0.242 0.000 1.175 16 D HN 0.102 8.736 8.370 0.440 0.000 0.437 17 Y N 2.031 122.399 120.300 0.114 0.000 2.299 17 Y HA 0.109 4.664 4.550 0.009 0.000 0.327 17 Y C -2.617 173.286 175.900 0.005 0.000 1.187 17 Y CA -0.093 58.008 58.100 0.002 0.000 1.378 17 Y CB 0.341 38.695 38.460 -0.176 0.000 1.205 17 Y HN -0.096 8.326 8.280 0.236 0.000 0.441 18 M N 6.262 125.797 119.600 -0.108 0.000 2.227 18 M HA 0.221 4.564 4.480 -0.228 0.000 0.316 18 M C -1.587 174.498 176.300 -0.358 0.000 1.144 18 M CA -1.827 53.344 55.300 -0.215 0.000 1.121 18 M CB 0.177 32.742 32.600 -0.057 0.000 1.440 18 M HN 0.049 8.380 8.290 0.068 0.000 0.473 19 P HA 0.054 4.293 4.420 -0.302 0.000 0.272 19 P C -1.455 175.785 177.300 -0.099 0.000 1.240 19 P CA -0.076 62.896 63.100 -0.214 0.000 0.791 19 P CB 0.545 32.164 31.700 -0.135 0.000 0.978 20 M N -0.504 119.060 119.600 -0.060 0.000 2.925 20 M HA 0.095 4.560 4.480 -0.023 0.000 0.249 20 M C 0.375 176.656 176.300 -0.032 0.000 1.439 20 M CA 1.717 56.998 55.300 -0.032 0.000 1.217 20 M CB 0.697 33.281 32.600 -0.026 0.000 1.245 20 M HN 0.183 8.436 8.290 -0.062 0.000 0.552 21 N N -1.710 116.971 118.700 -0.033 0.000 2.804 21 N HA 0.030 4.757 4.740 -0.023 0.000 0.250 21 N C -0.560 174.940 175.510 -0.016 0.000 1.024 21 N CA 1.047 54.082 53.050 -0.025 0.000 0.995 21 N CB 0.950 39.419 38.487 -0.029 0.000 1.690 21 N HN -0.031 8.328 8.380 -0.036 0.000 0.515 22 A N -1.780 121.036 122.820 -0.007 0.000 1.583 22 A HA 0.018 4.335 4.320 -0.005 0.000 0.191 22 A C -0.248 177.359 177.584 0.038 0.000 2.021 22 A CA 0.417 52.458 52.037 0.006 0.000 1.623 22 A CB -0.033 18.972 19.000 0.009 0.000 1.582 22 A HN 0.059 8.205 8.150 -0.006 0.000 0.283 23 N N -0.430 118.318 118.700 0.079 0.000 2.025 23 N HA -0.208 4.654 4.740 0.203 0.000 0.194 23 N C -0.571 175.109 175.510 0.283 0.000 1.044 23 N CA 1.426 54.611 53.050 0.225 0.000 0.851 23 N CB -0.058 38.592 38.487 0.272 0.000 1.036 23 N HN -0.028 8.381 8.380 0.049 0.000 0.422 24 D N -2.191 118.324 120.400 0.191 0.000 2.571 24 D HA -0.300 4.558 4.640 0.364 0.000 0.231 24 D C -0.599 175.674 176.300 -0.045 0.000 1.133 24 D CA 1.620 55.699 54.000 0.133 0.000 0.862 24 D CB 0.036 40.824 40.800 -0.020 0.000 1.179 24 D HN -0.235 8.192 8.370 0.094 0.000 0.474 25 L N 2.290 123.453 121.223 -0.099 0.000 2.325 25 L HA 0.281 4.551 4.340 -0.117 0.000 0.279 25 L C -0.414 176.240 176.870 -0.360 0.000 1.054 25 L CA -0.887 53.846 54.840 -0.178 0.000 0.804 25 L CB 2.853 44.832 42.059 -0.133 0.000 1.200 25 L HN -0.475 7.805 8.230 0.032 -0.031 0.436 26 Q N 4.633 124.294 119.800 -0.231 0.000 2.489 26 Q HA -0.123 4.154 4.340 -0.293 -0.113 0.231 26 Q C -0.879 175.050 176.000 -0.119 0.000 1.273 26 Q CA 0.357 56.041 55.803 -0.199 0.000 0.898 26 Q CB -1.081 27.610 28.738 -0.080 0.000 1.545 26 Q HN 0.278 8.461 8.270 -0.145 0.000 0.538 27 L N 4.768 125.884 121.223 -0.179 0.000 2.598 27 L HA 0.004 4.370 4.340 0.043 0.000 0.202 27 L C 0.199 177.217 176.870 0.248 0.000 1.190 27 L CA 0.972 55.845 54.840 0.055 0.000 0.869 27 L CB 0.927 43.032 42.059 0.077 0.000 1.529 27 L HN 0.049 8.038 8.230 -0.372 0.018 0.520 28 R N -2.196 118.535 120.500 0.385 0.000 3.519 28 R HA 0.147 4.621 4.340 0.223 0.000 0.259 28 R C -2.369 174.070 176.300 0.231 0.000 0.988 28 R CA -0.726 55.529 56.100 0.258 0.000 0.836 28 R CB 3.586 34.004 30.300 0.197 0.000 1.632 28 R HN 0.450 9.061 8.270 0.568 0.000 0.406 29 K N -0.090 120.393 120.400 0.137 0.000 2.413 29 K HA -0.062 4.535 4.320 0.052 -0.245 0.257 29 K C 0.196 176.803 176.600 0.011 0.000 0.946 29 K CA -0.533 55.791 56.287 0.063 0.000 0.823 29 K CB 0.837 33.373 32.500 0.060 0.000 1.109 29 K HN 0.022 8.345 8.250 0.121 0.000 0.427 30 G N 6.663 115.445 108.800 -0.030 0.000 2.258 30 G HA2 -0.417 3.502 3.960 -0.068 0.000 0.233 30 G HA3 -0.417 3.520 3.960 -0.038 0.000 0.233 30 G C -1.060 173.789 174.900 -0.085 0.000 1.006 30 G CA -0.015 45.052 45.100 -0.054 0.000 0.620 30 G HN 0.754 9.021 8.290 -0.038 0.000 0.511 31 D N 0.745 121.089 120.400 -0.093 0.000 2.358 31 D HA 0.053 4.605 4.640 -0.147 0.000 0.244 31 D C -1.663 174.352 176.300 -0.475 0.000 1.163 31 D CA -0.017 53.864 54.000 -0.199 0.000 0.945 31 D CB 1.808 42.545 40.800 -0.106 0.000 1.152 31 D HN -0.185 8.069 8.370 -0.032 0.096 0.451 32 E N -2.827 117.016 120.200 -0.595 0.000 2.392 32 E HA 0.450 4.359 4.350 -0.837 -0.061 0.269 32 E C -0.925 175.162 176.600 -0.854 0.000 0.924 32 E CA -1.019 54.941 56.400 -0.734 0.000 0.784 32 E CB 3.466 32.974 29.700 -0.321 0.000 1.292 32 E HN -0.044 8.078 8.360 -0.396 0.000 0.447 33 Y N -2.897 117.438 120.300 0.058 0.000 2.944 33 Y HA 0.256 4.981 4.550 0.252 -0.024 0.312 33 Y C -0.813 175.121 175.900 0.055 0.000 1.417 33 Y CA -1.378 56.816 58.100 0.156 0.000 1.105 33 Y CB 3.031 41.594 38.460 0.172 0.000 1.364 33 Y HN 0.896 8.918 8.280 -0.245 0.111 0.540 34 F N -0.763 119.339 119.950 0.253 0.000 2.477 34 F HA 0.378 4.969 4.527 0.107 0.000 0.335 34 F C -1.110 174.768 175.800 0.129 0.000 1.130 34 F CA -0.953 57.130 58.000 0.138 0.000 0.948 34 F CB 3.144 42.198 39.000 0.091 0.000 1.154 34 F HN 0.757 9.327 8.300 0.629 0.107 0.439 35 I N 3.072 123.743 120.570 0.168 0.000 2.395 35 I HA -0.032 4.237 4.170 0.165 0.000 0.289 35 I C -1.432 174.724 176.117 0.065 0.000 1.023 35 I CA -1.494 59.865 61.300 0.098 0.000 1.350 35 I CB -0.550 37.413 38.000 -0.062 0.000 1.409 35 I HN -0.205 8.035 8.210 0.051 0.000 0.507 36 L N 4.301 125.555 121.223 0.051 0.000 2.642 36 L HA 0.184 4.545 4.340 0.034 0.000 0.233 36 L C 0.289 177.146 176.870 -0.021 0.000 1.077 36 L CA 0.606 55.462 54.840 0.026 0.000 0.879 36 L CB 1.517 43.600 42.059 0.039 0.000 1.151 36 L HN 0.097 8.369 8.230 0.070 0.000 0.495 37 E N -1.345 118.828 120.200 -0.045 0.000 2.538 37 E HA 0.056 4.373 4.350 -0.055 0.000 0.232 37 E C -1.236 175.234 176.600 -0.217 0.000 0.830 37 E CA -1.251 55.108 56.400 -0.069 0.000 0.916 37 E CB 2.199 31.905 29.700 0.010 0.000 1.567 37 E HN -0.455 7.890 8.360 -0.024 0.000 0.389 38 E N -2.804 117.284 120.200 -0.187 0.000 3.086 38 E HA 0.057 3.975 4.350 -0.720 0.000 0.194 38 E C -0.502 176.060 176.600 -0.064 0.000 1.026 38 E CA -0.109 56.093 56.400 -0.329 0.000 1.394 38 E CB -0.522 28.994 29.700 -0.307 0.000 1.066 38 E HN 0.116 8.439 8.360 -0.062 0.000 0.377 39 S N 1.543 117.290 115.700 0.079 0.000 2.731 39 S HA -0.186 4.336 4.470 0.087 0.000 0.249 39 S C 0.332 175.031 174.600 0.166 0.000 1.390 39 S CA 0.490 58.772 58.200 0.137 0.000 0.964 39 S CB 0.634 63.957 63.200 0.204 0.000 0.965 39 S HN -0.052 8.325 8.310 0.112 0.000 0.579 40 N N -0.257 118.534 118.700 0.153 0.000 2.375 40 N HA 0.048 4.867 4.740 0.132 0.000 0.220 40 N C -1.296 174.322 175.510 0.180 0.000 1.170 40 N CA 0.403 53.539 53.050 0.143 0.000 0.833 40 N CB -0.811 37.737 38.487 0.101 0.000 1.069 40 N HN 0.123 8.585 8.380 0.138 0.000 0.479 41 L N -5.939 115.438 121.223 0.256 0.000 2.350 41 L HA 0.706 5.159 4.340 0.190 0.000 0.260 41 L C -2.010 175.010 176.870 0.249 0.000 1.015 41 L CA -3.489 51.500 54.840 0.250 0.000 0.821 41 L CB 1.308 43.534 42.059 0.278 0.000 1.370 41 L HN -0.934 7.382 8.230 0.311 0.101 0.416 42 P HA -0.109 4.161 4.420 -0.249 0.000 0.216 42 P C -0.343 176.530 177.300 -0.712 0.000 1.150 42 P CA 1.347 64.246 63.100 -0.336 0.000 0.837 42 P CB 0.258 31.677 31.700 -0.469 0.000 0.786 43 W N -3.042 118.137 121.300 -0.201 0.000 2.356 43 W HA -0.157 4.496 4.660 -0.244 -0.139 0.311 43 W C -0.957 175.663 176.519 0.169 0.000 1.328 43 W CA -0.115 57.176 57.345 -0.091 0.000 1.251 43 W CB 0.049 29.541 29.460 0.054 0.000 1.280 43 W HN -0.451 7.838 8.180 0.201 0.011 0.524 44 W N 1.785 123.296 121.300 0.352 0.000 3.154 44 W HA 0.216 4.980 4.660 0.173 0.000 0.454 44 W C -0.530 175.990 176.519 0.002 0.000 1.488 44 W CA -2.448 55.001 57.345 0.173 0.000 1.275 44 W CB 1.823 31.341 29.460 0.097 0.000 2.277 44 W HN -0.238 7.977 8.180 0.132 0.044 0.683 45 R N 0.087 120.704 120.500 0.194 0.000 2.651 45 R HA 0.591 4.982 4.340 -0.314 -0.239 0.282 45 R C -1.430 174.895 176.300 0.041 0.000 1.565 45 R CA -1.089 54.962 56.100 -0.082 0.000 1.661 45 R CB 0.711 30.941 30.300 -0.117 0.000 1.189 45 R HN 0.312 8.754 8.270 0.287 0.000 0.621 46 A N 2.016 124.902 122.820 0.111 0.000 2.311 46 A HA 0.785 5.279 4.320 0.165 -0.075 0.334 46 A C -1.483 176.172 177.584 0.120 0.000 1.139 46 A CA -1.688 50.448 52.037 0.166 0.000 0.830 46 A CB 3.295 22.463 19.000 0.280 0.000 1.234 46 A HN -0.278 7.944 8.150 0.120 0.000 0.483 47 R N -1.953 118.658 120.500 0.186 0.000 2.758 47 R HA 0.941 5.457 4.340 0.080 -0.128 0.265 47 R C -0.169 176.299 176.300 0.280 0.000 1.016 47 R CA -1.639 54.552 56.100 0.152 0.000 1.040 47 R CB 3.142 33.500 30.300 0.097 0.000 1.152 47 R HN 0.428 8.853 8.270 0.258 0.000 0.503 48 D N 1.245 121.784 120.400 0.233 0.000 2.481 48 D HA 0.235 5.266 4.640 0.651 0.000 0.283 48 D C 0.439 176.888 176.300 0.249 0.000 1.192 48 D CA -1.420 52.807 54.000 0.378 0.000 1.100 48 D CB 0.910 41.886 40.800 0.292 0.000 1.166 48 D HN 0.021 8.472 8.370 0.134 0.000 0.584 49 K N -1.998 118.522 120.400 0.199 0.000 2.827 49 K HA 0.097 4.469 4.320 0.087 0.000 0.222 49 K C -0.673 175.960 176.600 0.056 0.000 1.114 49 K CA -0.058 56.294 56.287 0.110 0.000 1.206 49 K CB -0.936 31.629 32.500 0.108 0.000 1.035 49 K HN 0.242 8.626 8.250 0.223 0.000 0.464 50 N N -0.891 117.837 118.700 0.047 0.000 2.307 50 N HA 0.166 4.914 4.740 0.014 0.000 0.248 50 N C -0.336 175.174 175.510 0.000 0.000 1.322 50 N CA -0.618 52.445 53.050 0.021 0.000 0.861 50 N CB 0.319 38.825 38.487 0.032 0.000 1.303 50 N HN -0.678 7.832 8.380 0.064 -0.091 0.498 51 G N -0.196 108.594 108.800 -0.018 0.000 2.249 51 G HA2 -0.370 3.553 3.960 -0.061 0.000 0.273 51 G HA3 -0.370 3.568 3.960 -0.036 0.000 0.273 51 G C -0.519 174.371 174.900 -0.017 0.000 1.036 51 G CA 1.032 46.111 45.100 -0.035 0.000 0.824 51 G HN -0.085 8.191 8.290 -0.023 0.000 0.504 52 Q N -0.680 119.120 119.800 -0.000 0.000 2.365 52 Q HA 0.283 4.618 4.340 -0.007 0.000 0.269 52 Q C -1.738 174.265 176.000 0.005 0.000 1.061 52 Q CA -1.159 54.644 55.803 0.000 0.000 0.816 52 Q CB 3.819 32.559 28.738 0.003 0.000 1.325 52 Q HN -0.695 7.723 8.270 0.013 -0.140 0.446 53 E N 1.134 121.329 120.200 -0.008 0.000 2.212 53 E HA 0.315 4.792 4.350 0.003 -0.126 0.270 53 E C -1.096 175.479 176.600 -0.042 0.000 0.956 53 E CA -1.553 54.836 56.400 -0.018 0.000 0.825 53 E CB 2.633 32.316 29.700 -0.028 0.000 1.167 53 E HN 0.289 8.641 8.360 -0.013 0.000 0.400 54 G N -0.873 107.885 108.800 -0.070 0.000 2.588 54 G HA2 0.333 4.328 3.960 -0.073 0.000 0.281 54 G HA3 0.333 4.347 3.960 -0.012 -0.061 0.281 54 G C -3.012 171.805 174.900 -0.139 0.000 1.223 54 G CA 0.387 45.446 45.100 -0.068 0.000 0.871 54 G HN 0.119 8.372 8.290 -0.062 0.000 0.492 55 Y N -1.852 118.513 120.300 0.108 0.000 2.387 55 Y HA 0.678 5.640 4.550 0.236 -0.270 0.330 55 Y C -0.232 175.825 175.900 0.261 0.000 1.133 55 Y CA -0.894 57.350 58.100 0.240 0.000 1.152 55 Y CB 3.422 42.070 38.460 0.313 0.000 1.215 55 Y HN -0.448 8.006 8.280 0.320 0.019 0.466 56 I N 1.524 122.296 120.570 0.337 0.000 2.503 56 I HA 0.281 4.511 4.170 0.101 0.000 0.282 56 I C -2.172 173.726 176.117 -0.364 0.000 1.059 56 I CA -3.231 58.104 61.300 0.057 0.000 1.081 56 I CB 3.300 41.357 38.000 0.094 0.000 1.210 56 I HN -0.160 8.359 8.210 0.381 -0.081 0.450 57 P HA 0.067 3.695 4.420 -1.503 -0.109 0.267 57 P C 0.124 176.874 177.300 -0.918 0.000 1.209 57 P CA -0.438 61.968 63.100 -1.158 0.000 0.763 57 P CB -0.114 30.772 31.700 -1.358 0.000 0.816 58 S N 4.723 119.687 115.700 -1.226 0.000 2.374 58 S HA -0.520 2.947 4.470 -1.672 0.000 0.227 58 S C 0.670 175.040 174.600 -0.384 0.000 1.037 58 S CA 4.144 61.716 58.200 -1.047 0.000 1.024 58 S CB 0.210 63.068 63.200 -0.570 0.000 0.861 58 S HN 0.489 7.868 8.310 -1.298 0.152 0.456 59 N N -2.097 116.414 118.700 -0.315 0.000 2.166 59 N HA -0.210 4.456 4.740 -0.122 0.000 0.186 59 N C 0.746 176.172 175.510 -0.141 0.000 1.019 59 N CA 2.144 55.089 53.050 -0.176 0.000 0.856 59 N CB -0.803 37.573 38.487 -0.186 0.000 0.993 59 N HN 0.005 8.130 8.380 -0.418 0.005 0.426 60 Y N -2.458 117.696 120.300 -0.244 0.000 2.242 60 Y HA -0.174 4.390 4.550 0.023 0.000 0.291 60 Y C -0.084 175.789 175.900 -0.045 0.000 1.137 60 Y CA 2.014 60.053 58.100 -0.101 0.000 1.181 60 Y CB 0.428 38.781 38.460 -0.178 0.000 0.989 60 Y HN -0.408 7.759 8.280 -0.034 0.092 0.527 61 V N -8.560 111.404 119.914 0.084 0.000 3.211 61 V HA 0.647 4.989 4.120 0.178 -0.115 0.319 61 V C -1.076 175.081 176.094 0.106 0.000 1.096 61 V CA -2.575 59.815 62.300 0.150 0.000 1.029 61 V CB 1.920 33.900 31.823 0.262 0.000 1.137 61 V HN -0.433 7.734 8.190 -0.038 0.000 0.453 62 T N -1.525 113.102 114.554 0.121 0.000 2.605 62 T HA 0.232 4.657 4.350 0.125 0.000 0.216 62 T C -1.459 173.295 174.700 0.089 0.000 0.812 62 T CA -2.434 59.722 62.100 0.095 0.000 1.352 62 T CB 1.675 70.557 68.868 0.023 0.000 1.694 62 T HN -0.150 8.138 8.240 0.125 0.028 0.440 63 E N 1.211 121.429 120.200 0.030 0.000 2.249 63 E HA -0.069 4.284 4.350 0.005 0.000 0.280 63 E C -0.449 176.127 176.600 -0.040 0.000 1.016 63 E CA -0.588 55.810 56.400 -0.003 0.000 0.830 63 E CB 0.898 30.589 29.700 -0.015 0.000 1.081 63 E HN 0.093 8.461 8.360 0.014 0.000 0.395 64 A N 5.066 127.841 122.820 -0.075 0.000 1.958 64 A HA -0.245 4.100 4.320 -0.141 -0.110 0.221 64 A C -0.572 176.951 177.584 -0.102 0.000 1.178 64 A CA 2.362 54.322 52.037 -0.127 0.000 0.642 64 A CB 0.404 19.284 19.000 -0.201 0.000 0.816 64 A HN -0.041 7.991 8.150 -0.076 0.073 0.453 65 E N -3.051 117.102 120.200 -0.079 0.000 2.383 65 E HA 0.083 4.396 4.350 -0.061 0.000 0.275 65 E C -2.161 174.411 176.600 -0.046 0.000 0.918 65 E CA -0.700 55.663 56.400 -0.061 0.000 0.764 65 E CB 3.004 32.669 29.700 -0.058 0.000 1.252 65 E HN -0.296 8.003 8.360 -0.075 0.016 0.449 66 D N 0.568 120.945 120.400 -0.039 0.000 2.575 66 D HA 0.303 4.926 4.640 -0.029 0.000 0.250 66 D C -0.528 175.757 176.300 -0.027 0.000 1.279 66 D CA 0.007 53.988 54.000 -0.031 0.000 0.925 66 D CB 1.326 42.108 40.800 -0.031 0.000 1.261 66 D HN 0.066 8.412 8.370 -0.040 0.000 0.567 67 S N 0.000 115.686 115.700 -0.023 0.000 2.498 67 S HA 0.000 4.458 4.470 -0.019 0.000 0.327 67 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 67 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 67 S HN 0.000 8.296 8.310 -0.023 0.000 0.517