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 1otr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.497 4.480 0.029 0.000 0.000 1 M C 0.000 176.308 176.300 0.014 0.000 0.000 1 M CA 0.000 55.311 55.300 0.019 0.000 0.000 1 M CB 0.000 32.610 32.600 0.016 0.000 0.000 2 Q N 3.410 123.229 119.800 0.032 0.000 2.353 2 Q HA 0.758 5.270 4.340 -0.007 -0.176 0.275 2 Q C -2.372 173.674 176.000 0.075 0.000 1.029 2 Q CA -1.050 54.766 55.803 0.020 0.000 0.848 2 Q CB 3.607 32.338 28.738 -0.010 0.000 1.390 2 Q HN 0.096 8.397 8.270 0.052 0.000 0.401 3 I N -5.046 115.548 120.570 0.039 0.000 2.474 3 I HA 0.707 4.992 4.170 0.192 0.000 0.294 3 I C -1.512 174.677 176.117 0.120 0.000 1.005 3 I CA -1.973 59.382 61.300 0.092 0.000 1.113 3 I CB 2.858 40.831 38.000 -0.044 0.000 1.289 3 I HN 0.594 8.795 8.210 -0.015 0.000 0.436 4 F N 4.736 124.637 119.950 -0.081 0.000 2.418 4 F HA 0.136 4.774 4.527 -0.040 -0.136 0.341 4 F C -0.221 175.543 175.800 -0.060 0.000 1.120 4 F CA -1.087 56.883 58.000 -0.051 0.000 1.232 4 F CB 1.074 40.062 39.000 -0.021 0.000 1.175 4 F HN 0.013 8.648 8.300 0.558 0.000 0.569 5 V N 2.604 122.573 119.914 0.091 0.000 2.315 5 V HA 0.332 4.669 4.120 0.058 -0.182 0.265 5 V C -0.613 175.526 176.094 0.075 0.000 1.019 5 V CA -2.089 60.243 62.300 0.053 0.000 0.824 5 V CB -0.028 31.789 31.823 -0.009 0.000 1.072 5 V HN 0.269 8.461 8.190 0.031 0.017 0.448 6 K N 8.377 128.860 120.400 0.138 0.000 2.322 6 K HA 0.150 4.676 4.320 0.061 -0.169 0.283 6 K C -0.399 176.205 176.600 0.006 0.000 1.042 6 K CA -0.476 55.861 56.287 0.084 0.000 0.958 6 K CB 1.423 33.992 32.500 0.114 0.000 0.984 6 K HN 0.335 8.704 8.250 0.199 0.000 0.473 7 T N 3.032 117.566 114.554 -0.033 0.000 2.922 7 T HA 0.206 4.687 4.350 -0.024 -0.146 0.285 7 T C 1.303 175.942 174.700 -0.101 0.000 1.005 7 T CA -0.937 61.135 62.100 -0.046 0.000 1.061 7 T CB 1.808 70.660 68.868 -0.026 0.000 1.007 7 T HN 0.318 8.429 8.240 -0.023 0.115 0.502 8 L N 2.917 124.092 121.223 -0.080 0.000 2.081 8 L HA -0.239 4.013 4.340 -0.147 0.000 0.212 8 L C 0.768 177.595 176.870 -0.072 0.000 1.080 8 L CA 2.971 57.758 54.840 -0.089 0.000 0.754 8 L CB 0.027 42.063 42.059 -0.037 0.000 0.893 8 L HN 0.704 8.908 8.230 -0.044 0.000 0.433 9 T N -5.553 108.972 114.554 -0.048 0.000 2.668 9 T HA -0.135 4.197 4.350 -0.030 0.000 0.258 9 T C 0.571 175.248 174.700 -0.039 0.000 1.051 9 T CA 1.295 63.374 62.100 -0.035 0.000 1.155 9 T CB 0.560 69.414 68.868 -0.023 0.000 0.864 9 T HN -0.159 8.038 8.240 -0.042 0.017 0.413 10 G N 0.721 109.498 108.800 -0.038 0.000 3.487 10 G HA2 -0.148 3.788 3.960 -0.041 0.000 0.235 10 G HA3 -0.148 3.799 3.960 -0.023 0.000 0.235 10 G C -2.257 172.634 174.900 -0.016 0.000 3.868 10 G CA -0.178 44.904 45.100 -0.030 0.000 0.522 10 G HN -0.641 7.627 8.290 -0.037 0.000 0.295 11 K N 1.222 121.613 120.400 -0.015 0.000 2.589 11 K HA 0.271 4.592 4.320 0.002 0.000 0.253 11 K C -2.365 174.238 176.600 0.006 0.000 0.974 11 K CA -1.153 55.132 56.287 -0.005 0.000 0.835 11 K CB 2.905 35.398 32.500 -0.012 0.000 1.272 11 K HN -0.004 8.230 8.250 -0.026 0.000 0.444 12 T N 2.962 117.530 114.554 0.023 0.000 2.824 12 T HA 0.374 4.889 4.350 0.051 -0.135 0.280 12 T C -0.596 174.080 174.700 -0.039 0.000 0.995 12 T CA -1.628 60.497 62.100 0.041 0.000 1.009 12 T CB 1.411 70.371 68.868 0.153 0.000 0.955 12 T HN 0.006 8.260 8.240 0.023 0.000 0.452 13 I N 4.242 124.770 120.570 -0.069 0.000 2.436 13 I HA 0.148 4.231 4.170 -0.145 0.000 0.289 13 I C -0.503 175.479 176.117 -0.225 0.000 1.010 13 I CA -1.375 59.846 61.300 -0.131 0.000 1.098 13 I CB 3.010 40.961 38.000 -0.082 0.000 1.266 13 I HN 0.020 8.149 8.210 -0.026 0.065 0.434 14 T N 9.903 124.263 114.554 -0.324 0.000 2.749 14 T HA 0.058 4.272 4.350 -0.481 -0.152 0.295 14 T C -1.709 172.868 174.700 -0.204 0.000 0.936 14 T CA 0.778 62.641 62.100 -0.396 0.000 1.060 14 T CB 0.291 68.862 68.868 -0.494 0.000 0.904 14 T HN 0.327 8.398 8.240 -0.282 0.000 0.500 15 L N 5.898 127.032 121.223 -0.148 0.000 2.349 15 L HA 0.416 4.702 4.340 -0.089 0.000 0.278 15 L C -1.293 175.537 176.870 -0.067 0.000 0.996 15 L CA -1.859 52.926 54.840 -0.092 0.000 0.825 15 L CB 2.169 44.183 42.059 -0.074 0.000 1.243 15 L HN 0.396 8.536 8.230 -0.150 0.000 0.412 16 E N 5.383 125.550 120.200 -0.054 0.000 2.290 16 E HA 0.169 4.691 4.350 -0.029 -0.190 0.277 16 E C -1.196 175.388 176.600 -0.028 0.000 1.035 16 E CA -0.006 56.373 56.400 -0.035 0.000 0.873 16 E CB 0.546 30.229 29.700 -0.030 0.000 1.029 16 E HN 0.410 8.736 8.360 -0.057 0.000 0.419 17 V N -0.301 119.601 119.914 -0.019 0.000 2.851 17 V HA 0.439 4.549 4.120 -0.017 0.000 0.307 17 V C -1.277 174.813 176.094 -0.006 0.000 1.129 17 V CA -2.103 60.187 62.300 -0.017 0.000 0.932 17 V CB 3.576 35.384 31.823 -0.026 0.000 1.024 17 V HN -0.065 8.009 8.190 -0.014 0.108 0.426 18 E N 3.748 123.946 120.200 -0.003 0.000 2.383 18 E HA -0.018 4.335 4.350 0.005 0.000 0.264 18 E C 0.864 177.469 176.600 0.009 0.000 1.050 18 E CA -0.231 56.171 56.400 0.004 0.000 0.896 18 E CB 0.946 30.649 29.700 0.005 0.000 0.982 18 E HN 0.254 8.611 8.360 -0.005 0.000 0.424 19 S N 2.517 118.225 115.700 0.014 0.000 2.383 19 S HA -0.300 4.184 4.470 0.024 0.000 0.229 19 S C 0.667 175.283 174.600 0.027 0.000 1.030 19 S CA 2.882 61.095 58.200 0.022 0.000 1.002 19 S CB 0.270 63.484 63.200 0.023 0.000 0.829 19 S HN 0.393 8.711 8.310 0.013 0.000 0.467 20 S N 0.352 116.065 115.700 0.022 0.000 2.506 20 S HA 0.078 4.567 4.470 0.032 0.000 0.245 20 S C -0.639 173.973 174.600 0.021 0.000 1.088 20 S CA -0.576 57.638 58.200 0.024 0.000 1.099 20 S CB 0.217 63.429 63.200 0.021 0.000 0.805 20 S HN -0.287 8.017 8.310 0.017 0.017 0.461 21 D N 2.038 122.449 120.400 0.017 0.000 2.142 21 D HA 0.012 4.657 4.640 0.009 0.000 0.293 21 D C -0.764 175.545 176.300 0.015 0.000 1.133 21 D CA -0.062 53.944 54.000 0.010 0.000 1.023 21 D CB 1.269 42.069 40.800 0.000 0.000 1.111 21 D HN -0.324 7.898 8.370 0.017 0.159 0.424 22 T N -3.761 110.796 114.554 0.006 0.000 3.087 22 T HA 0.142 4.698 4.350 0.023 -0.192 0.351 22 T C 0.529 175.220 174.700 -0.015 0.000 1.520 22 T CA -1.406 60.699 62.100 0.008 0.000 1.111 22 T CB 1.623 70.498 68.868 0.012 0.000 1.353 22 T HN -0.331 7.906 8.240 -0.004 0.000 0.481 23 I N 6.083 126.636 120.570 -0.028 0.000 2.208 23 I HA -0.435 3.684 4.170 -0.085 0.000 0.245 23 I C 1.045 177.135 176.117 -0.045 0.000 1.097 23 I CA 2.721 63.981 61.300 -0.066 0.000 1.363 23 I CB -0.815 37.117 38.000 -0.114 0.000 1.051 23 I HN 0.608 8.708 8.210 -0.010 0.104 0.413 24 D N -0.151 120.236 120.400 -0.022 0.000 2.133 24 D HA -0.452 4.179 4.640 -0.016 0.000 0.195 24 D C 1.652 177.941 176.300 -0.018 0.000 0.997 24 D CA 3.889 57.880 54.000 -0.014 0.000 0.840 24 D CB -0.169 40.630 40.800 -0.002 0.000 0.947 24 D HN -0.465 7.951 8.370 -0.011 -0.053 0.452 25 N N -1.093 117.597 118.700 -0.017 0.000 2.104 25 N HA -0.283 4.448 4.740 -0.014 0.000 0.190 25 N C 2.087 177.581 175.510 -0.027 0.000 1.024 25 N CA 3.066 56.105 53.050 -0.018 0.000 0.853 25 N CB -0.001 38.477 38.487 -0.015 0.000 1.008 25 N HN -0.686 7.591 8.380 -0.014 0.095 0.424 26 V N -0.452 119.440 119.914 -0.036 0.000 2.287 26 V HA -0.489 3.604 4.120 -0.045 0.000 0.248 26 V C 1.968 178.038 176.094 -0.041 0.000 1.053 26 V CA 3.313 65.585 62.300 -0.046 0.000 1.027 26 V CB -0.725 31.058 31.823 -0.067 0.000 0.646 26 V HN -0.750 7.324 8.190 -0.038 0.093 0.447 27 K N -0.584 119.795 120.400 -0.036 0.000 2.063 27 K HA -0.355 3.947 4.320 -0.029 0.000 0.208 27 K C 2.780 179.367 176.600 -0.022 0.000 1.048 27 K CA 3.749 60.019 56.287 -0.027 0.000 0.928 27 K CB -0.543 31.944 32.500 -0.022 0.000 0.713 27 K HN -0.272 7.881 8.250 -0.037 0.075 0.442 28 S N -0.450 115.238 115.700 -0.020 0.000 2.356 28 S HA -0.429 4.033 4.470 -0.014 0.000 0.223 28 S C 1.739 176.327 174.600 -0.020 0.000 1.032 28 S CA 3.826 62.016 58.200 -0.017 0.000 1.005 28 S CB -0.257 62.935 63.200 -0.014 0.000 0.867 28 S HN -0.223 7.996 8.310 -0.021 0.078 0.449 29 K N 1.089 121.474 120.400 -0.025 0.000 2.026 29 K HA -0.337 3.968 4.320 -0.025 0.000 0.208 29 K C 2.529 179.111 176.600 -0.030 0.000 1.048 29 K CA 3.293 59.563 56.287 -0.028 0.000 0.929 29 K CB -0.046 32.434 32.500 -0.033 0.000 0.713 29 K HN -0.489 7.746 8.250 -0.026 0.000 0.439 30 I N -0.731 119.820 120.570 -0.032 0.000 2.208 30 I HA -0.568 3.581 4.170 -0.036 0.000 0.245 30 I C 1.275 177.378 176.117 -0.024 0.000 1.097 30 I CA 4.384 65.665 61.300 -0.031 0.000 1.363 30 I CB -0.351 37.631 38.000 -0.030 0.000 1.051 30 I HN -0.051 8.139 8.210 -0.033 0.000 0.413 31 Q N 0.546 120.334 119.800 -0.020 0.000 2.124 31 Q HA -0.433 3.899 4.340 -0.015 0.000 0.202 31 Q C 1.839 177.829 176.000 -0.016 0.000 0.977 31 Q CA 3.244 59.038 55.803 -0.016 0.000 0.850 31 Q CB -0.179 28.551 28.738 -0.013 0.000 0.901 31 Q HN -0.081 8.089 8.270 -0.021 0.087 0.429 32 D N -1.155 119.234 120.400 -0.018 0.000 2.117 32 D HA -0.245 4.386 4.640 -0.015 0.000 0.197 32 D C 1.891 178.180 176.300 -0.020 0.000 0.987 32 D CA 2.606 56.595 54.000 -0.018 0.000 0.829 32 D CB 0.114 40.902 40.800 -0.019 0.000 0.961 32 D HN -0.373 7.878 8.370 -0.020 0.107 0.460 33 K N -1.812 118.574 120.400 -0.024 0.000 1.973 33 K HA -0.196 4.109 4.320 -0.025 0.000 0.210 33 K C 2.356 178.943 176.600 -0.022 0.000 1.045 33 K CA 2.233 58.504 56.287 -0.026 0.000 0.937 33 K CB 0.309 32.789 32.500 -0.033 0.000 0.721 33 K HN -0.429 7.805 8.250 -0.026 0.000 0.438 34 E N -3.633 116.554 120.200 -0.022 0.000 2.046 34 E HA -0.117 4.222 4.350 -0.018 0.000 0.190 34 E C 1.039 177.630 176.600 -0.014 0.000 0.982 34 E CA 0.862 57.252 56.400 -0.018 0.000 0.800 34 E CB 0.722 30.412 29.700 -0.017 0.000 0.756 34 E HN -0.320 8.026 8.360 -0.023 0.000 0.449 35 G N -1.717 107.075 108.800 -0.014 0.000 2.164 35 G HA2 -0.386 3.705 3.960 -0.011 0.000 0.212 35 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.212 35 G C -0.892 174.002 174.900 -0.009 0.000 1.031 35 G CA 0.025 45.118 45.100 -0.011 0.000 0.730 35 G HN -0.278 7.914 8.290 -0.015 0.089 0.501 36 I N 0.560 121.124 120.570 -0.009 0.000 2.359 36 I HA 0.283 4.450 4.170 -0.006 0.000 0.294 36 I C -1.640 174.474 176.117 -0.006 0.000 0.987 36 I CA -4.388 56.908 61.300 -0.007 0.000 1.225 36 I CB 0.557 38.553 38.000 -0.007 0.000 1.366 36 I HN -0.415 7.789 8.210 -0.011 0.000 0.466 37 P HA 0.200 4.618 4.420 -0.003 0.000 0.265 37 P C -1.017 176.281 177.300 -0.002 0.000 1.193 37 P CA -0.755 62.343 63.100 -0.003 0.000 0.765 37 P CB -0.258 31.442 31.700 -0.001 0.000 0.823 38 P HA -0.229 4.188 4.420 -0.003 0.000 0.215 38 P C 0.092 177.393 177.300 0.002 0.000 1.153 38 P CA 2.753 65.852 63.100 -0.002 0.000 0.853 38 P CB 0.215 31.913 31.700 -0.002 0.000 0.788 39 D N -3.814 116.588 120.400 0.003 0.000 2.117 39 D HA -0.225 4.419 4.640 0.007 0.000 0.197 39 D C 2.080 178.384 176.300 0.007 0.000 0.987 39 D CA 2.348 56.351 54.000 0.006 0.000 0.829 39 D CB -0.652 40.151 40.800 0.005 0.000 0.961 39 D HN 0.161 8.533 8.370 0.002 0.000 0.460 40 Q N -3.096 116.707 119.800 0.005 0.000 2.020 40 Q HA -0.172 4.172 4.340 0.007 0.000 0.202 40 Q C 1.096 177.100 176.000 0.007 0.000 0.982 40 Q CA 1.455 57.261 55.803 0.006 0.000 0.838 40 Q CB 0.003 28.743 28.738 0.003 0.000 0.899 40 Q HN 0.007 8.279 8.270 0.003 0.000 0.423 41 Q N -1.067 118.737 119.800 0.006 0.000 2.337 41 Q HA -0.139 4.329 4.340 0.009 -0.123 0.270 41 Q C -0.315 175.693 176.000 0.013 0.000 1.002 41 Q CA 0.387 56.194 55.803 0.008 0.000 0.888 41 Q CB 0.304 29.044 28.738 0.003 0.000 1.222 41 Q HN -0.386 7.886 8.270 0.003 0.000 0.400 42 R N 3.000 123.513 120.500 0.021 0.000 2.275 42 R HA 0.265 4.619 4.340 0.024 0.000 0.326 42 R C -1.348 174.976 176.300 0.040 0.000 0.973 42 R CA -2.891 53.227 56.100 0.029 0.000 0.854 42 R CB 0.636 30.957 30.300 0.036 0.000 1.156 42 R HN 0.321 8.494 8.270 0.022 0.110 0.487 43 L N 6.497 127.737 121.223 0.029 0.000 2.395 43 L HA 0.235 4.733 4.340 0.038 -0.135 0.268 43 L C -0.638 176.265 176.870 0.055 0.000 1.223 43 L CA -0.827 54.030 54.840 0.028 0.000 1.093 43 L CB -2.096 39.956 42.059 -0.011 0.000 1.349 43 L HN 0.742 8.983 8.230 0.019 0.000 0.427 44 I N 2.886 123.515 120.570 0.098 0.000 2.519 44 I HA 0.125 4.436 4.170 0.101 -0.081 0.287 44 I C -1.833 174.402 176.117 0.196 0.000 1.047 44 I CA 0.493 61.867 61.300 0.123 0.000 1.381 44 I CB 0.867 38.942 38.000 0.126 0.000 1.417 44 I HN 0.387 8.635 8.210 0.109 0.027 0.540 45 F N 6.642 126.562 119.950 -0.050 0.000 2.690 45 F HA 0.226 4.671 4.527 -0.136 0.000 0.311 45 F C -1.587 174.190 175.800 -0.038 0.000 1.111 45 F CA -0.042 57.909 58.000 -0.081 0.000 1.003 45 F CB 3.291 42.237 39.000 -0.090 0.000 1.283 45 F HN 0.068 8.323 8.300 0.143 0.131 0.442 46 A N 6.695 129.089 122.820 -0.709 0.000 2.832 46 A HA -0.364 3.631 4.320 -0.541 0.000 0.280 46 A C -0.433 177.026 177.584 -0.209 0.000 1.464 46 A CA 1.115 52.835 52.037 -0.529 0.000 0.804 46 A CB -1.642 17.047 19.000 -0.518 0.000 1.020 46 A HN 0.873 8.501 8.150 -0.870 0.000 0.563 47 G N -6.325 102.392 108.800 -0.138 0.000 2.176 47 G HA2 -0.370 3.569 3.960 -0.036 0.000 0.252 47 G HA3 -0.370 3.555 3.960 -0.059 0.000 0.252 47 G C -0.515 174.377 174.900 -0.012 0.000 1.024 47 G CA 0.069 45.136 45.100 -0.056 0.000 0.755 47 G HN 0.159 8.333 8.290 -0.159 0.021 0.507 48 K N -1.812 118.594 120.400 0.011 0.000 2.600 48 K HA -0.002 4.344 4.320 0.044 0.000 0.262 48 K C -2.124 174.523 176.600 0.078 0.000 0.935 48 K CA -1.221 55.095 56.287 0.048 0.000 0.866 48 K CB 2.108 34.642 32.500 0.057 0.000 1.354 48 K HN -0.461 7.645 8.250 0.002 0.145 0.419 49 Q N 5.875 125.717 119.800 0.071 0.000 2.263 49 Q HA -0.115 4.401 4.340 0.066 -0.137 0.289 49 Q C -0.315 175.719 176.000 0.057 0.000 1.061 49 Q CA 1.118 56.958 55.803 0.062 0.000 0.927 49 Q CB 0.327 29.094 28.738 0.049 0.000 1.154 49 Q HN 0.325 8.631 8.270 0.061 0.000 0.378 50 L N 7.667 128.886 121.223 -0.007 0.000 2.410 50 L HA -0.030 4.220 4.340 -0.149 0.000 0.273 50 L C 0.020 176.856 176.870 -0.056 0.000 1.152 50 L CA 0.095 54.841 54.840 -0.156 0.000 0.855 50 L CB -0.075 41.769 42.059 -0.357 0.000 1.129 50 L HN 0.316 8.546 8.230 0.001 0.000 0.463 51 E N 3.363 123.600 120.200 0.060 0.000 2.384 51 E HA -0.183 4.212 4.350 0.075 0.000 0.266 51 E C -1.081 175.547 176.600 0.045 0.000 1.012 51 E CA 0.168 56.629 56.400 0.102 0.000 0.901 51 E CB 0.768 30.586 29.700 0.197 0.000 0.967 51 E HN -0.253 8.227 8.360 0.200 0.000 0.435 52 D N 2.054 122.473 120.400 0.032 0.000 2.424 52 D HA -0.146 4.492 4.640 -0.003 0.000 0.244 52 D C 0.831 177.151 176.300 0.033 0.000 1.134 52 D CA 0.386 54.397 54.000 0.017 0.000 0.881 52 D CB -0.194 40.614 40.800 0.013 0.000 1.191 52 D HN -0.002 8.390 8.370 0.036 0.000 0.445 53 G N 0.672 109.487 108.800 0.024 0.000 2.289 53 G HA2 -0.388 3.586 3.960 0.024 0.000 0.280 53 G HA3 -0.388 3.591 3.960 0.032 0.000 0.280 53 G C -0.915 174.021 174.900 0.059 0.000 1.089 53 G CA 0.308 45.428 45.100 0.034 0.000 0.939 53 G HN 0.317 8.731 8.290 0.009 -0.118 0.499 54 R N -1.887 118.658 120.500 0.076 0.000 2.575 54 R HA 0.321 4.735 4.340 0.123 0.000 0.293 54 R C -0.765 175.612 176.300 0.129 0.000 0.983 54 R CA -2.989 53.197 56.100 0.143 0.000 0.887 54 R CB 2.703 33.185 30.300 0.304 0.000 1.184 54 R HN -0.681 7.617 8.270 0.046 0.000 0.445 55 T N 0.739 115.366 114.554 0.123 0.000 2.930 55 T HA 0.010 4.551 4.350 0.070 -0.149 0.306 55 T C 1.922 176.713 174.700 0.153 0.000 1.045 55 T CA -0.669 61.491 62.100 0.101 0.000 1.134 55 T CB 0.658 69.570 68.868 0.073 0.000 0.961 55 T HN 0.245 8.552 8.240 0.112 0.000 0.545 56 L N 3.306 124.594 121.223 0.109 0.000 2.129 56 L HA -0.378 4.056 4.340 0.157 0.000 0.212 56 L C 1.933 178.897 176.870 0.158 0.000 1.087 56 L CA 3.315 58.233 54.840 0.130 0.000 0.757 56 L CB -1.095 41.007 42.059 0.071 0.000 0.896 56 L HN 0.619 8.892 8.230 0.071 0.000 0.434 57 S N -1.508 114.257 115.700 0.109 0.000 2.374 57 S HA -0.394 4.120 4.470 0.074 0.000 0.227 57 S C 1.376 176.023 174.600 0.079 0.000 1.037 57 S CA 2.756 61.005 58.200 0.081 0.000 1.024 57 S CB -0.511 62.720 63.200 0.052 0.000 0.861 57 S HN 0.130 8.470 8.310 0.090 0.025 0.456 58 D N 2.077 122.531 120.400 0.089 0.000 2.092 58 D HA -0.173 4.446 4.640 -0.036 0.000 0.193 58 D C 1.549 177.816 176.300 -0.055 0.000 0.994 58 D CA 2.965 56.960 54.000 -0.008 0.000 0.828 58 D CB -0.011 40.759 40.800 -0.051 0.000 0.963 58 D HN -0.653 7.783 8.370 0.121 0.006 0.450 59 Y N -4.267 116.063 120.300 0.050 0.000 2.583 59 Y HA -0.122 4.451 4.550 0.039 0.000 0.293 59 Y C -0.676 175.265 175.900 0.069 0.000 1.157 59 Y CA 1.182 59.321 58.100 0.065 0.000 1.315 59 Y CB 0.147 38.680 38.460 0.123 0.000 1.021 59 Y HN -0.769 7.791 8.280 0.466 0.000 0.536 60 N N -4.852 113.961 118.700 0.188 0.000 2.735 60 N HA -0.392 4.410 4.740 0.104 0.000 0.248 60 N C -0.953 174.658 175.510 0.167 0.000 1.083 60 N CA 1.239 54.366 53.050 0.129 0.000 0.703 60 N CB -2.107 36.425 38.487 0.074 0.000 1.005 60 N HN -0.165 8.130 8.380 0.178 0.192 0.550 61 I N -1.475 119.227 120.570 0.220 0.000 2.598 61 I HA -0.328 4.052 4.170 0.351 0.000 0.284 61 I C 0.245 176.442 176.117 0.132 0.000 1.140 61 I CA 1.344 62.785 61.300 0.236 0.000 1.420 61 I CB -0.402 37.702 38.000 0.174 0.000 1.387 61 I HN -0.547 7.791 8.210 0.232 0.011 0.553 62 Q N 7.615 127.494 119.800 0.131 0.000 2.422 62 Q HA 0.040 4.420 4.340 0.067 0.000 0.179 62 Q C -0.342 175.688 176.000 0.050 0.000 1.119 62 Q CA -0.635 55.215 55.803 0.078 0.000 1.063 62 Q CB 0.713 29.494 28.738 0.071 0.000 2.493 62 Q HN 0.239 8.623 8.270 0.189 0.000 0.545 63 K N -2.275 118.148 120.400 0.038 0.000 2.138 63 K HA -0.014 4.329 4.320 0.038 0.000 0.263 63 K C -0.474 176.146 176.600 0.034 0.000 0.965 63 K CA -0.058 56.252 56.287 0.037 0.000 0.868 63 K CB 0.762 33.285 32.500 0.038 0.000 1.083 63 K HN -0.143 8.129 8.250 0.036 0.000 0.443 64 E N -1.855 118.396 120.200 0.085 0.000 2.513 64 E HA -0.456 4.276 4.350 0.421 -0.129 0.257 64 E C -1.282 175.299 176.600 -0.032 0.000 1.098 64 E CA 0.649 57.130 56.400 0.135 0.000 0.752 64 E CB -1.681 28.025 29.700 0.009 0.000 1.324 64 E HN 0.326 8.745 8.360 0.098 0.000 0.403 65 S N -1.938 113.754 115.700 -0.013 0.000 2.549 65 S HA -0.077 4.376 4.470 -0.027 0.000 0.283 65 S C 0.263 174.800 174.600 -0.105 0.000 1.320 65 S CA 1.193 59.338 58.200 -0.093 0.000 1.058 65 S CB 0.576 63.623 63.200 -0.256 0.000 0.882 65 S HN -0.197 8.101 8.310 0.004 0.014 0.498 66 T N 6.672 121.199 114.554 -0.046 0.000 3.176 66 T HA -0.081 4.449 4.350 0.121 -0.107 0.301 66 T C -1.014 173.700 174.700 0.023 0.000 1.115 66 T CA 0.495 62.621 62.100 0.045 0.000 1.027 66 T CB -0.549 68.366 68.868 0.079 0.000 1.063 66 T HN 0.114 8.364 8.240 0.016 0.000 0.669 67 L N 7.354 128.529 121.223 -0.080 0.000 2.290 67 L HA 0.014 4.309 4.340 -0.074 0.000 0.284 67 L C -0.833 176.141 176.870 0.173 0.000 1.078 67 L CA -0.402 54.384 54.840 -0.090 0.000 0.815 67 L CB 0.479 42.387 42.059 -0.252 0.000 1.162 67 L HN 0.623 8.717 8.230 -0.066 0.096 0.435 68 H N 2.393 121.509 119.070 0.076 0.000 2.525 68 H HA 0.639 5.501 4.556 0.049 -0.276 0.339 68 H C -0.834 174.516 175.328 0.036 0.000 1.109 68 H CA -1.654 54.429 56.048 0.060 0.000 1.352 68 H CB 1.968 31.775 29.762 0.075 0.000 1.461 68 H HN 0.236 8.624 8.280 0.181 0.000 0.533 69 L N 3.112 124.409 121.223 0.124 0.000 2.376 69 L HA 0.792 5.464 4.340 0.069 -0.291 0.275 69 L C -2.306 174.585 176.870 0.036 0.000 0.987 69 L CA -1.640 53.237 54.840 0.062 0.000 0.828 69 L CB 2.966 45.043 42.059 0.031 0.000 1.249 69 L HN 0.733 9.013 8.230 0.083 0.000 0.409 70 V N 6.496 126.433 119.914 0.039 0.000 2.409 70 V HA 0.311 4.438 4.120 0.011 0.000 0.291 70 V C -1.101 175.003 176.094 0.017 0.000 1.020 70 V CA -1.287 61.028 62.300 0.024 0.000 0.848 70 V CB 1.804 33.647 31.823 0.034 0.000 0.990 70 V HN 0.398 8.511 8.190 0.047 0.106 0.430 71 L N 7.262 128.490 121.223 0.008 0.000 2.410 71 L HA -0.043 4.301 4.340 0.007 0.000 0.273 71 L C -0.196 176.679 176.870 0.008 0.000 1.152 71 L CA 0.024 54.868 54.840 0.006 0.000 0.855 71 L CB -0.303 41.757 42.059 0.001 0.000 1.129 71 L HN 0.567 8.799 8.230 0.004 0.000 0.463 72 R N 3.931 124.435 120.500 0.008 0.000 2.073 72 R HA -0.154 4.193 4.340 0.010 0.000 0.229 72 R C 0.717 177.021 176.300 0.006 0.000 1.120 72 R CA 1.694 57.799 56.100 0.008 0.000 0.967 72 R CB 0.566 30.871 30.300 0.009 0.000 0.862 72 R HN -0.158 8.003 8.270 0.008 0.114 0.436 73 L N 0.612 121.837 121.223 0.004 0.000 2.514 73 L HA -0.159 4.183 4.340 0.003 0.000 0.280 73 L C -0.481 176.391 176.870 0.002 0.000 1.223 73 L CA 1.621 56.462 54.840 0.003 0.000 0.864 73 L CB 0.222 42.282 42.059 0.001 0.000 1.118 73 L HN -0.348 7.884 8.230 0.004 0.000 0.494 74 R N 1.828 122.329 120.500 0.002 0.000 3.878 74 R HA -0.359 3.982 4.340 0.002 0.000 0.446 74 R C -0.093 176.209 176.300 0.002 0.000 0.241 74 R CA 0.512 56.613 56.100 0.002 0.000 1.411 74 R CB -1.297 29.003 30.300 0.000 0.000 1.019 74 R HN 0.473 8.744 8.270 0.002 0.000 0.555 75 G N -0.513 108.288 108.800 0.002 0.000 2.583 75 G HA2 -0.300 3.661 3.960 0.001 0.000 0.292 75 G HA3 -0.300 3.662 3.960 0.003 0.000 0.292 75 G C -0.331 174.571 174.900 0.003 0.000 1.203 75 G CA -0.102 45.000 45.100 0.002 0.000 0.987 75 G HN -0.044 8.246 8.290 0.001 0.000 0.554 76 G N 0.000 108.803 108.800 0.005 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 76 G CA 0.000 45.103 45.100 0.005 0.000 0.502 76 G HN 0.000 8.293 8.290 0.006 0.000 0.925