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 2js1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSELFSVPYF IENLKQHIEM NQSEDKIHAM NSYYRSVVST LVQDQLTKNA DATA SEQUENCE VVLKRIQHLD EAYNKVKRGE SKLEHHHHHH 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 S N 3.183 118.866 115.700 -0.027 0.000 2.503 2 S HA 0.056 4.461 4.470 -0.108 0.000 0.317 2 S C -1.003 173.686 174.600 0.147 0.000 1.162 2 S CA 0.448 58.617 58.200 -0.052 0.000 1.124 2 S CB -0.981 62.109 63.200 -0.184 0.000 1.207 2 S HN -0.107 8.180 8.310 -0.038 0.000 0.538 3 E N 5.265 125.646 120.200 0.301 0.000 2.400 3 E HA 0.112 4.604 4.350 0.236 0.000 0.285 3 E C -1.609 175.051 176.600 0.101 0.000 1.005 3 E CA -0.208 56.315 56.400 0.204 0.000 0.816 3 E CB 1.593 31.320 29.700 0.047 0.000 1.220 3 E HN -0.418 8.123 8.360 0.300 0.000 0.426 4 L N -4.903 116.197 121.223 -0.204 0.000 4.739 4 L HA -0.418 3.588 4.340 -0.557 0.000 0.437 4 L C -1.026 175.764 176.870 -0.134 0.000 1.117 4 L CA 0.995 55.668 54.840 -0.279 0.000 0.970 4 L CB -1.494 40.506 42.059 -0.097 0.000 1.965 4 L HN 0.362 8.388 8.230 -0.339 0.000 0.872 5 F N -5.211 114.707 119.950 -0.054 0.000 2.234 5 F HA -0.141 4.366 4.527 -0.033 0.000 0.299 5 F C -0.118 175.670 175.800 -0.020 0.000 1.087 5 F CA 0.446 58.427 58.000 -0.032 0.000 1.340 5 F CB -0.199 38.785 39.000 -0.027 0.000 1.031 5 F HN -0.481 7.802 8.300 0.141 0.102 0.500 6 S N 1.360 116.370 115.700 -1.150 0.000 2.528 6 S HA 0.011 4.288 4.470 -0.323 0.000 0.277 6 S C 1.030 175.488 174.600 -0.235 0.000 1.297 6 S CA -0.638 57.182 58.200 -0.634 0.000 1.052 6 S CB 0.752 63.485 63.200 -0.779 0.000 0.917 6 S HN -0.540 6.571 8.310 -1.971 0.016 0.492 7 V N 5.894 125.728 119.914 -0.133 0.000 2.358 7 V HA -0.233 3.756 4.120 -0.219 0.000 0.246 7 V C -0.396 175.706 176.094 0.013 0.000 1.047 7 V CA 4.011 66.248 62.300 -0.106 0.000 1.035 7 V CB -2.204 29.569 31.823 -0.085 0.000 0.658 7 V HN 0.640 8.767 8.190 -0.106 0.000 0.452 8 P HA -0.274 4.155 4.420 0.015 0.000 0.219 8 P C 0.776 178.110 177.300 0.057 0.000 1.144 8 P CA 2.695 65.807 63.100 0.019 0.000 0.806 8 P CB -0.695 30.999 31.700 -0.009 0.000 0.771 9 Y N -1.207 119.088 120.300 -0.010 0.000 2.165 9 Y HA -0.441 4.094 4.550 -0.024 0.000 0.286 9 Y C 1.134 177.116 175.900 0.136 0.000 1.155 9 Y CA 3.628 61.750 58.100 0.036 0.000 1.164 9 Y CB -0.107 38.371 38.460 0.030 0.000 0.978 9 Y HN -0.816 7.406 8.280 0.161 0.155 0.513 10 F N -2.545 117.422 119.950 0.028 0.000 2.126 10 F HA -0.352 4.181 4.527 0.010 0.000 0.299 10 F C 2.396 178.030 175.800 -0.276 0.000 1.096 10 F CA 2.993 60.976 58.000 -0.028 0.000 1.255 10 F CB -0.524 38.570 39.000 0.156 0.000 0.997 10 F HN -0.283 8.283 8.300 0.617 0.104 0.479 11 I N -1.872 118.693 120.570 -0.009 0.000 2.252 11 I HA -0.581 3.497 4.170 -0.152 0.000 0.245 11 I C 1.804 177.758 176.117 -0.271 0.000 1.102 11 I CA 3.904 65.124 61.300 -0.133 0.000 1.385 11 I CB -0.426 37.541 38.000 -0.056 0.000 1.064 11 I HN -0.886 7.301 8.210 0.100 0.082 0.414 12 E N -1.628 118.403 120.200 -0.281 0.000 2.219 12 E HA -0.393 3.807 4.350 -0.249 0.000 0.198 12 E C 2.426 178.756 176.600 -0.449 0.000 0.998 12 E CA 3.148 59.347 56.400 -0.334 0.000 0.818 12 E CB -0.874 28.605 29.700 -0.367 0.000 0.741 12 E HN -0.064 8.165 8.360 -0.219 0.000 0.477 13 N N -1.796 116.549 118.700 -0.591 0.000 2.188 13 N HA -0.206 4.201 4.740 -0.556 0.000 0.184 13 N C 1.999 176.885 175.510 -1.040 0.000 1.018 13 N CA 2.370 55.001 53.050 -0.699 0.000 0.858 13 N CB -0.243 37.822 38.487 -0.704 0.000 0.989 13 N HN -0.751 7.142 8.380 -0.584 0.136 0.426 14 L N -0.334 120.371 121.223 -0.864 0.000 2.093 14 L HA -0.246 3.450 4.340 -1.073 0.000 0.208 14 L C 2.037 178.631 176.870 -0.459 0.000 1.085 14 L CA 2.463 56.864 54.840 -0.731 0.000 0.755 14 L CB -0.556 41.292 42.059 -0.351 0.000 0.904 14 L HN 0.061 7.769 8.230 -0.677 0.117 0.435 15 K N -1.043 119.151 120.400 -0.343 0.000 2.103 15 K HA -0.542 3.692 4.320 -0.143 0.000 0.207 15 K C 1.975 178.472 176.600 -0.171 0.000 1.048 15 K CA 3.985 60.151 56.287 -0.202 0.000 0.930 15 K CB -0.242 32.155 32.500 -0.172 0.000 0.716 15 K HN -0.377 7.655 8.250 -0.364 0.000 0.444 16 Q N -2.443 117.209 119.800 -0.246 0.000 2.119 16 Q HA -0.281 4.014 4.340 -0.074 0.000 0.201 16 Q C 2.318 178.331 176.000 0.022 0.000 0.972 16 Q CA 3.631 59.363 55.803 -0.118 0.000 0.847 16 Q CB -0.449 28.216 28.738 -0.122 0.000 0.903 16 Q HN -0.047 7.888 8.270 -0.377 0.109 0.433 17 H N -0.493 118.536 119.070 -0.067 0.000 2.293 17 H HA -0.311 4.230 4.556 -0.024 0.000 0.300 17 H C 2.572 177.891 175.328 -0.016 0.000 1.082 17 H CA 2.421 58.448 56.048 -0.034 0.000 1.308 17 H CB 0.007 29.750 29.762 -0.031 0.000 1.375 17 H HN -0.752 7.179 8.280 -0.413 0.101 0.495 18 I N -4.496 116.136 120.570 0.103 0.000 2.286 18 I HA -0.197 4.016 4.170 0.072 0.000 0.245 18 I C 1.256 177.391 176.117 0.030 0.000 1.104 18 I CA 2.412 63.746 61.300 0.056 0.000 1.397 18 I CB 0.389 38.404 38.000 0.024 0.000 1.072 18 I HN -0.450 7.795 8.210 0.058 0.000 0.417 19 E N 0.304 120.509 120.200 0.008 0.000 2.028 19 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 19 E C 0.571 177.178 176.600 0.012 0.000 0.988 19 E CA 2.192 58.592 56.400 -0.001 0.000 0.799 19 E CB 0.700 30.387 29.700 -0.022 0.000 0.755 19 E HN -0.216 8.031 8.360 -0.010 0.108 0.447 20 M N -3.040 116.573 119.600 0.022 0.000 2.440 20 M HA 0.100 4.591 4.480 0.019 0.000 0.229 20 M C -1.580 174.745 176.300 0.041 0.000 0.957 20 M CA -0.665 54.651 55.300 0.027 0.000 1.431 20 M CB 1.948 34.563 32.600 0.026 0.000 1.252 20 M HN -0.108 8.060 8.290 0.024 0.136 0.748 21 N N -1.572 117.148 118.700 0.034 0.000 2.687 21 N HA 0.123 4.881 4.740 0.031 0.000 0.275 21 N C 0.111 175.630 175.510 0.015 0.000 1.789 21 N CA -0.074 52.991 53.050 0.025 0.000 0.806 21 N CB 0.037 38.533 38.487 0.015 0.000 1.256 21 N HN -0.125 8.273 8.380 0.029 0.000 0.500 22 Q N 3.438 123.253 119.800 0.025 0.000 2.294 22 Q HA -0.071 4.276 4.340 0.012 0.000 0.222 22 Q C -0.676 175.301 176.000 -0.038 0.000 0.903 22 Q CA -0.940 54.868 55.803 0.008 0.000 0.966 22 Q CB -1.842 26.924 28.738 0.047 0.000 1.091 22 Q HN 0.321 8.626 8.270 0.059 0.000 0.438 23 S N -3.813 111.867 115.700 -0.033 0.000 4.044 23 S HA -0.376 4.077 4.470 -0.029 0.000 0.371 23 S C -1.223 173.333 174.600 -0.073 0.000 0.977 23 S CA 1.106 59.281 58.200 -0.043 0.000 1.092 23 S CB -1.129 62.048 63.200 -0.037 0.000 0.845 23 S HN 0.218 8.367 8.310 -0.017 0.151 0.496 24 E N 1.167 121.324 120.200 -0.071 0.000 3.176 24 E HA 0.180 4.485 4.350 -0.076 0.000 0.127 24 E C -2.106 174.483 176.600 -0.017 0.000 0.963 24 E CA -0.315 56.036 56.400 -0.082 0.000 0.818 24 E CB 2.671 32.243 29.700 -0.213 0.000 2.051 24 E HN -0.701 7.790 8.360 -0.044 -0.157 0.408 25 D N -2.724 117.689 120.400 0.022 0.000 3.057 25 D HA 0.192 4.858 4.640 0.043 0.000 0.328 25 D C -0.970 175.391 176.300 0.102 0.000 1.317 25 D CA -0.831 53.207 54.000 0.064 0.000 0.973 25 D CB 2.918 43.768 40.800 0.084 0.000 1.424 25 D HN -0.120 8.261 8.370 0.018 0.000 0.569 26 K N 0.535 121.009 120.400 0.124 0.000 2.521 26 K HA -0.020 4.354 4.320 0.089 0.000 0.182 26 K C 2.462 179.129 176.600 0.111 0.000 1.096 26 K CA 1.481 57.833 56.287 0.109 0.000 1.167 26 K CB 0.536 33.095 32.500 0.098 0.000 1.596 26 K HN 0.175 8.509 8.250 0.141 0.000 0.467 27 I N -0.684 119.936 120.570 0.083 0.000 2.226 27 I HA -0.370 3.815 4.170 0.024 0.000 0.245 27 I C 1.344 177.459 176.117 -0.002 0.000 1.100 27 I CA 3.485 64.788 61.300 0.005 0.000 1.374 27 I CB -0.561 37.386 38.000 -0.089 0.000 1.057 27 I HN 0.184 8.454 8.210 0.099 0.000 0.413 28 H N -1.004 118.106 119.070 0.066 0.000 2.557 28 H HA -0.230 4.365 4.556 0.065 0.000 0.287 28 H C 1.163 176.545 175.328 0.090 0.000 1.043 28 H CA 2.942 59.029 56.048 0.065 0.000 1.226 28 H CB -1.593 28.192 29.762 0.038 0.000 1.361 28 H HN 0.299 8.699 8.280 0.201 0.000 0.592 29 A N 0.553 123.489 122.820 0.194 0.000 1.877 29 A HA -0.308 4.104 4.320 0.153 0.000 0.216 29 A C 1.565 179.312 177.584 0.272 0.000 1.186 29 A CA 2.903 55.063 52.037 0.206 0.000 0.620 29 A CB -0.269 18.875 19.000 0.240 0.000 0.822 29 A HN -0.114 7.902 8.150 0.169 0.235 0.443 30 M N -2.288 117.459 119.600 0.245 0.000 2.086 30 M HA -0.445 4.261 4.480 0.377 0.000 0.261 30 M C 1.792 178.296 176.300 0.339 0.000 1.067 30 M CA 3.280 58.772 55.300 0.320 0.000 1.116 30 M CB -0.977 31.808 32.600 0.308 0.000 1.348 30 M HN -0.316 8.086 8.290 0.188 0.000 0.407 31 N N -0.515 118.309 118.700 0.206 0.000 2.061 31 N HA -0.403 4.390 4.740 0.088 0.000 0.193 31 N C 2.051 177.688 175.510 0.211 0.000 1.030 31 N CA 3.260 56.400 53.050 0.151 0.000 0.856 31 N CB -0.227 38.313 38.487 0.089 0.000 1.023 31 N HN -0.380 8.097 8.380 0.161 0.000 0.424 32 S N 0.840 116.655 115.700 0.193 0.000 2.348 32 S HA -0.367 4.168 4.470 0.108 0.000 0.221 32 S C 2.205 176.903 174.600 0.162 0.000 1.033 32 S CA 3.539 61.825 58.200 0.144 0.000 1.010 32 S CB 0.082 63.342 63.200 0.100 0.000 0.891 32 S HN -0.292 8.135 8.310 0.196 0.000 0.442 33 Y N 2.228 122.600 120.300 0.121 0.000 2.421 33 Y HA -0.369 4.218 4.550 0.061 0.000 0.292 33 Y C 1.050 177.032 175.900 0.137 0.000 1.136 33 Y CA 2.833 61.004 58.100 0.118 0.000 1.255 33 Y CB 0.184 38.757 38.460 0.188 0.000 0.991 33 Y HN -0.146 8.356 8.280 0.371 0.000 0.552 34 Y N 1.286 121.686 120.300 0.166 0.000 2.130 34 Y HA -0.435 4.213 4.550 0.162 0.000 0.287 34 Y C 1.159 177.052 175.900 -0.012 0.000 1.124 34 Y CA 3.750 61.915 58.100 0.107 0.000 1.118 34 Y CB 0.412 38.943 38.460 0.118 0.000 0.994 34 Y HN 0.545 8.839 8.280 0.439 0.249 0.497 35 R N -3.136 117.503 120.500 0.232 0.000 2.152 35 R HA -0.450 3.966 4.340 0.125 0.000 0.232 35 R C 2.387 178.649 176.300 -0.063 0.000 1.117 35 R CA 3.385 59.545 56.100 0.100 0.000 0.981 35 R CB -0.743 29.630 30.300 0.121 0.000 0.870 35 R HN 0.295 8.764 8.270 0.333 0.000 0.451 36 S N -0.743 114.884 115.700 -0.121 0.000 2.357 36 S HA -0.186 4.214 4.470 -0.117 0.000 0.221 36 S C 1.595 176.045 174.600 -0.249 0.000 1.031 36 S CA 2.667 60.757 58.200 -0.184 0.000 0.982 36 S CB -0.227 62.832 63.200 -0.234 0.000 0.853 36 S HN -0.556 7.572 8.310 -0.090 0.128 0.458 37 V N 1.927 121.615 119.914 -0.377 0.000 2.229 37 V HA -0.366 3.622 4.120 -0.220 0.000 0.243 37 V C 1.743 177.721 176.094 -0.195 0.000 1.042 37 V CA 4.257 66.390 62.300 -0.279 0.000 1.000 37 V CB -0.335 31.341 31.823 -0.245 0.000 0.637 37 V HN -0.642 7.267 8.190 -0.469 0.000 0.446 38 V N -2.814 116.923 119.914 -0.296 0.000 2.317 38 V HA -0.548 3.455 4.120 -0.195 0.000 0.251 38 V C 1.845 177.863 176.094 -0.127 0.000 1.065 38 V CA 4.349 66.509 62.300 -0.234 0.000 1.049 38 V CB -1.032 30.601 31.823 -0.317 0.000 0.651 38 V HN -0.195 7.725 8.190 -0.451 0.000 0.450 39 S N -0.926 114.706 115.700 -0.114 0.000 2.383 39 S HA -0.260 4.179 4.470 -0.051 0.000 0.229 39 S C 2.212 176.777 174.600 -0.059 0.000 1.030 39 S CA 3.529 61.688 58.200 -0.068 0.000 1.002 39 S CB -0.885 62.279 63.200 -0.060 0.000 0.829 39 S HN -0.357 7.858 8.310 -0.143 0.009 0.467 40 T N 5.330 119.843 114.554 -0.068 0.000 2.812 40 T HA -0.180 4.149 4.350 -0.034 0.000 0.264 40 T C 1.548 176.230 174.700 -0.030 0.000 1.042 40 T CA 4.220 66.294 62.100 -0.042 0.000 1.140 40 T CB -0.054 68.791 68.868 -0.038 0.000 0.870 40 T HN -0.141 7.923 8.240 -0.094 0.119 0.445 41 L N 0.402 121.602 121.223 -0.039 0.000 2.261 41 L HA -0.251 4.311 4.340 -0.018 -0.233 0.216 41 L C 2.626 179.475 176.870 -0.035 0.000 1.114 41 L CA 3.015 57.834 54.840 -0.034 0.000 0.777 41 L CB -0.628 41.399 42.059 -0.054 0.000 0.910 41 L HN 0.387 8.474 8.230 -0.056 0.109 0.440 42 V N -4.182 115.710 119.914 -0.038 0.000 2.992 42 V HA -0.258 3.845 4.120 -0.028 0.000 0.250 42 V C 0.321 176.402 176.094 -0.022 0.000 1.090 42 V CA 2.108 64.390 62.300 -0.030 0.000 1.101 42 V CB 0.379 32.184 31.823 -0.030 0.000 0.743 42 V HN -0.635 7.375 8.190 -0.045 0.153 0.468 43 Q N -1.990 117.797 119.800 -0.021 0.000 2.259 43 Q HA -0.132 4.199 4.340 -0.014 0.000 0.201 43 Q C 1.881 177.874 176.000 -0.011 0.000 0.938 43 Q CA 1.946 57.740 55.803 -0.015 0.000 0.872 43 Q CB 0.712 29.440 28.738 -0.017 0.000 0.971 43 Q HN -0.701 7.435 8.270 -0.026 0.118 0.494 44 D N -0.044 120.350 120.400 -0.010 0.000 2.160 44 D HA -0.333 4.307 4.640 -0.000 0.000 0.189 44 D C 0.132 176.430 176.300 -0.003 0.000 1.003 44 D CA 2.358 56.356 54.000 -0.003 0.000 0.846 44 D CB 0.182 40.983 40.800 0.002 0.000 0.949 44 D HN 0.489 8.719 8.370 -0.013 0.132 0.446 45 Q N -2.933 116.863 119.800 -0.006 0.000 2.429 45 Q HA 0.133 4.469 4.340 -0.005 0.000 0.247 45 Q C -1.185 174.809 176.000 -0.010 0.000 0.915 45 Q CA -0.478 55.321 55.803 -0.006 0.000 0.971 45 Q CB 1.753 30.489 28.738 -0.003 0.000 1.468 45 Q HN -0.536 7.728 8.270 -0.009 0.000 0.439 46 L N 5.374 126.592 121.223 -0.009 0.000 2.934 46 L HA 0.184 4.515 4.340 -0.014 0.000 0.233 46 L C 0.452 177.316 176.870 -0.009 0.000 1.358 46 L CA -0.560 54.273 54.840 -0.011 0.000 1.233 46 L CB -2.234 39.819 42.059 -0.010 0.000 1.594 46 L HN 0.374 8.599 8.230 -0.008 0.000 0.439 47 T N 1.964 116.513 114.554 -0.009 0.000 2.833 47 T HA -0.287 4.059 4.350 -0.006 0.000 0.269 47 T C -0.099 174.596 174.700 -0.008 0.000 1.054 47 T CA 2.283 64.379 62.100 -0.007 0.000 1.135 47 T CB 0.388 69.253 68.868 -0.006 0.000 0.869 47 T HN -0.506 7.644 8.240 -0.009 0.084 0.466 48 K N -1.623 118.771 120.400 -0.011 0.000 2.579 48 K HA 0.125 4.439 4.320 -0.009 0.000 0.257 48 K C -0.825 175.765 176.600 -0.016 0.000 0.950 48 K CA 0.101 56.381 56.287 -0.012 0.000 0.862 48 K CB 1.730 34.224 32.500 -0.010 0.000 1.317 48 K HN -0.644 7.575 8.250 -0.013 0.023 0.436 49 N N 6.237 124.928 118.700 -0.015 0.000 2.184 49 N HA -0.356 4.373 4.740 -0.019 0.000 0.190 49 N C 1.367 176.863 175.510 -0.024 0.000 1.011 49 N CA 2.745 55.784 53.050 -0.017 0.000 0.867 49 N CB -0.704 37.775 38.487 -0.012 0.000 0.993 49 N HN 0.525 8.898 8.380 -0.011 0.000 0.433 50 A N -0.464 122.343 122.820 -0.021 0.000 1.872 50 A HA -0.114 4.189 4.320 -0.030 0.000 0.214 50 A C 2.047 179.607 177.584 -0.041 0.000 1.187 50 A CA 2.738 54.758 52.037 -0.027 0.000 0.614 50 A CB -0.774 18.216 19.000 -0.016 0.000 0.826 50 A HN -0.143 7.975 8.150 -0.016 0.022 0.442 51 V N -0.853 119.042 119.914 -0.032 0.000 2.370 51 V HA -0.471 3.628 4.120 -0.035 0.000 0.252 51 V C 1.964 178.023 176.094 -0.059 0.000 1.068 51 V CA 3.634 65.912 62.300 -0.037 0.000 1.061 51 V CB -0.206 31.603 31.823 -0.023 0.000 0.656 51 V HN -0.134 8.042 8.190 -0.023 0.000 0.455 52 V N -4.997 114.884 119.914 -0.055 0.000 2.649 52 V HA -0.338 3.739 4.120 -0.072 0.000 0.248 52 V C 1.245 177.285 176.094 -0.090 0.000 1.054 52 V CA 3.189 65.449 62.300 -0.067 0.000 1.073 52 V CB -0.038 31.756 31.823 -0.048 0.000 0.699 52 V HN -0.672 7.480 8.190 -0.043 0.012 0.463 53 L N 1.721 122.897 121.223 -0.078 0.000 2.017 53 L HA -0.279 4.023 4.340 -0.063 0.000 0.208 53 L C 1.432 178.212 176.870 -0.149 0.000 1.073 53 L CA 2.975 57.767 54.840 -0.080 0.000 0.745 53 L CB -0.936 41.094 42.059 -0.049 0.000 0.894 53 L HN -0.093 8.002 8.230 -0.061 0.098 0.432 54 K N -2.727 117.555 120.400 -0.198 0.000 2.057 54 K HA -0.301 3.814 4.320 -0.342 0.000 0.207 54 K C 2.504 178.606 176.600 -0.830 0.000 1.049 54 K CA 3.229 59.272 56.287 -0.406 0.000 0.931 54 K CB -0.890 31.464 32.500 -0.243 0.000 0.714 54 K HN 0.461 8.628 8.250 -0.138 0.000 0.440 55 R N -0.749 119.484 120.500 -0.445 0.000 2.092 55 R HA -0.228 3.900 4.340 -0.354 0.000 0.231 55 R C 2.579 178.749 176.300 -0.217 0.000 1.119 55 R CA 2.964 58.871 56.100 -0.321 0.000 0.970 55 R CB -0.120 30.090 30.300 -0.150 0.000 0.864 55 R HN -0.875 7.225 8.270 -0.273 0.006 0.440 56 I N 0.774 121.245 120.570 -0.166 0.000 2.202 56 I HA -0.585 3.533 4.170 -0.087 0.000 0.242 56 I C 1.441 177.565 176.117 0.011 0.000 1.091 56 I CA 4.301 65.556 61.300 -0.075 0.000 1.368 56 I CB -0.183 37.787 38.000 -0.051 0.000 1.058 56 I HN 0.149 8.173 8.210 -0.174 0.081 0.410 57 Q N -2.489 117.286 119.800 -0.041 0.000 2.181 57 Q HA -0.394 4.016 4.340 0.116 0.000 0.205 57 Q C 2.277 178.398 176.000 0.201 0.000 0.980 57 Q CA 2.763 58.607 55.803 0.068 0.000 0.862 57 Q CB -0.355 28.404 28.738 0.035 0.000 0.905 57 Q HN 0.132 8.321 8.270 -0.135 0.000 0.429 58 H N -1.258 117.847 119.070 0.059 0.000 2.357 58 H HA -0.191 4.396 4.556 0.052 0.000 0.301 58 H C 2.677 178.058 175.328 0.087 0.000 1.082 58 H CA 1.438 57.517 56.048 0.050 0.000 1.342 58 H CB 0.339 30.104 29.762 0.006 0.000 1.389 58 H HN -0.532 7.538 8.280 -0.171 0.106 0.511 59 L N 0.420 121.776 121.223 0.222 0.000 2.189 59 L HA -0.324 4.150 4.340 0.223 0.000 0.214 59 L C 1.446 178.536 176.870 0.367 0.000 1.097 59 L CA 2.515 57.501 54.840 0.243 0.000 0.764 59 L CB -0.311 41.837 42.059 0.147 0.000 0.900 59 L HN -0.146 8.092 8.230 0.151 0.082 0.436 60 D N -1.041 119.586 120.400 0.378 0.000 2.228 60 D HA -0.413 4.586 4.640 0.598 0.000 0.203 60 D C 1.182 177.681 176.300 0.331 0.000 0.988 60 D CA 3.663 57.926 54.000 0.438 0.000 0.864 60 D CB -0.067 40.925 40.800 0.320 0.000 0.928 60 D HN -0.399 8.025 8.370 0.313 0.134 0.469 61 E N -1.838 118.489 120.200 0.213 0.000 2.153 61 E HA -0.327 4.060 4.350 0.062 0.000 0.194 61 E C 1.956 178.602 176.600 0.076 0.000 0.988 61 E CA 2.588 59.050 56.400 0.104 0.000 0.811 61 E CB -0.340 29.404 29.700 0.074 0.000 0.746 61 E HN 0.103 8.446 8.360 0.224 0.151 0.466 62 A N -0.135 122.782 122.820 0.161 0.000 1.840 62 A HA -0.259 4.105 4.320 0.073 0.000 0.214 62 A C 1.782 179.438 177.584 0.120 0.000 1.198 62 A CA 2.701 54.825 52.037 0.145 0.000 0.608 62 A CB -1.021 18.126 19.000 0.246 0.000 0.839 62 A HN 0.045 8.187 8.150 0.227 0.145 0.443 63 Y N -0.650 119.750 120.300 0.165 0.000 2.151 63 Y HA -0.525 4.093 4.550 0.114 0.000 0.284 63 Y C 1.564 177.487 175.900 0.039 0.000 1.166 63 Y CA 3.022 61.189 58.100 0.110 0.000 1.163 63 Y CB -0.594 37.919 38.460 0.088 0.000 0.974 63 Y HN -0.619 7.945 8.280 0.474 0.000 0.511 64 N N -1.781 116.369 118.700 -0.917 0.000 2.223 64 N HA -0.391 3.493 4.740 -1.426 0.000 0.185 64 N C 1.938 177.202 175.510 -0.410 0.000 1.016 64 N CA 2.827 55.337 53.050 -0.899 0.000 0.863 64 N CB -0.407 37.815 38.487 -0.442 0.000 0.983 64 N HN -0.100 8.057 8.380 -0.362 0.006 0.429 65 K N -0.262 120.001 120.400 -0.228 0.000 2.097 65 K HA -0.257 3.991 4.320 -0.121 0.000 0.206 65 K C 2.384 178.909 176.600 -0.126 0.000 1.049 65 K CA 2.695 58.903 56.287 -0.132 0.000 0.933 65 K CB -0.506 31.950 32.500 -0.073 0.000 0.717 65 K HN -0.734 7.277 8.250 -0.181 0.130 0.442 66 V N -0.655 119.183 119.914 -0.126 0.000 2.261 66 V HA -0.503 3.576 4.120 -0.068 0.000 0.246 66 V C 1.708 177.747 176.094 -0.092 0.000 1.047 66 V CA 4.303 66.554 62.300 -0.082 0.000 1.015 66 V CB -0.160 31.648 31.823 -0.026 0.000 0.642 66 V HN -0.377 7.643 8.190 -0.134 0.090 0.446 67 K N -2.412 117.897 120.400 -0.151 0.000 2.025 67 K HA -0.263 4.014 4.320 -0.072 0.000 0.207 67 K C 2.991 179.528 176.600 -0.104 0.000 1.049 67 K CA 2.852 59.065 56.287 -0.123 0.000 0.933 67 K CB -0.336 32.061 32.500 -0.171 0.000 0.714 67 K HN -0.714 7.393 8.250 -0.239 0.000 0.438 68 R N -2.914 117.503 120.500 -0.137 0.000 2.170 68 R HA -0.217 4.076 4.340 -0.078 0.000 0.242 68 R C 1.774 178.037 176.300 -0.061 0.000 1.145 68 R CA 2.086 58.130 56.100 -0.094 0.000 0.984 68 R CB -0.606 29.631 30.300 -0.104 0.000 0.869 68 R HN 0.372 8.413 8.270 -0.200 0.110 0.455 69 G N -3.506 105.257 108.800 -0.062 0.000 2.712 69 G HA2 -0.058 3.880 3.960 -0.037 0.000 0.212 69 G HA3 -0.058 3.875 3.960 -0.045 0.000 0.212 69 G C -0.205 174.680 174.900 -0.026 0.000 1.142 69 G CA 0.004 45.079 45.100 -0.042 0.000 0.789 69 G HN -0.570 7.516 8.290 -0.079 0.157 0.535 70 E N 0.992 121.177 120.200 -0.025 0.000 3.601 70 E HA 0.215 4.565 4.350 0.001 0.000 0.273 70 E C -0.701 175.905 176.600 0.009 0.000 1.368 70 E CA -1.317 55.080 56.400 -0.006 0.000 1.286 70 E CB 1.083 30.777 29.700 -0.010 0.000 1.383 70 E HN 0.072 8.195 8.360 -0.040 0.213 0.746 71 S N -1.715 114.005 115.700 0.032 0.000 2.598 71 S HA 0.142 4.643 4.470 0.053 0.000 0.209 71 S C -0.219 174.455 174.600 0.123 0.000 1.029 71 S CA -0.281 57.961 58.200 0.069 0.000 1.172 71 S CB 0.454 63.699 63.200 0.074 0.000 1.427 71 S HN 0.054 8.383 8.310 0.032 0.000 0.418 72 K N -1.874 118.551 120.400 0.043 0.000 3.130 72 K HA -0.455 3.826 4.320 -0.064 0.000 0.282 72 K C -1.478 175.002 176.600 -0.199 0.000 1.145 72 K CA 1.004 57.261 56.287 -0.051 0.000 0.831 72 K CB -1.269 31.234 32.500 0.004 0.000 1.226 72 K HN 0.420 8.681 8.250 0.019 0.000 0.478 73 L N 0.199 121.398 121.223 -0.040 0.000 2.774 73 L HA -0.192 4.177 4.340 0.047 0.000 0.279 73 L C -0.164 176.671 176.870 -0.059 0.000 1.137 73 L CA 1.304 56.138 54.840 -0.011 0.000 1.021 73 L CB -1.019 41.068 42.059 0.047 0.000 1.366 73 L HN -0.350 7.841 8.230 0.011 0.047 0.471 74 E N 4.080 124.203 120.200 -0.127 0.000 3.565 74 E HA -0.093 4.277 4.350 0.032 0.000 0.178 74 E C -1.512 175.110 176.600 0.036 0.000 1.028 74 E CA -0.446 55.934 56.400 -0.033 0.000 1.519 74 E CB -0.497 29.175 29.700 -0.047 0.000 1.134 74 E HN 0.121 8.323 8.360 -0.264 0.000 0.368 75 H N 0.304 119.341 119.070 -0.056 0.000 3.094 75 H HA -0.075 4.550 4.556 0.115 0.000 0.336 75 H C -1.220 174.122 175.328 0.025 0.000 1.069 75 H CA 0.135 56.205 56.048 0.037 0.000 1.079 75 H CB -0.427 29.364 29.762 0.048 0.000 1.599 75 H HN 0.077 8.398 8.280 0.069 0.000 0.380 76 H N 3.172 122.184 119.070 -0.098 0.000 3.157 76 H HA -0.111 4.477 4.556 0.053 0.000 0.299 76 H C 0.626 175.953 175.328 -0.002 0.000 0.961 76 H CA 0.165 56.198 56.048 -0.025 0.000 1.428 76 H CB 0.138 29.868 29.762 -0.053 0.000 1.459 76 H HN -0.126 8.279 8.280 0.209 0.000 0.566 77 H N 7.293 126.440 119.070 0.128 0.000 2.607 77 H HA -0.114 4.550 4.556 0.180 0.000 0.288 77 H C -0.453 175.003 175.328 0.212 0.000 1.058 77 H CA 0.065 56.211 56.048 0.164 0.000 1.178 77 H CB -0.164 29.680 29.762 0.136 0.000 1.340 77 H HN 0.183 8.626 8.280 0.273 0.000 0.591 78 H N 0.709 119.773 119.070 -0.009 0.000 2.794 78 H HA -0.362 4.154 4.556 -0.066 0.000 0.324 78 H C -2.054 173.272 175.328 -0.003 0.000 1.037 78 H CA 1.072 57.076 56.048 -0.073 0.000 1.062 78 H CB -1.073 28.584 29.762 -0.174 0.000 1.622 78 H HN 0.216 8.469 8.280 0.171 0.129 0.371 79 H N 4.146 123.051 119.070 -0.276 0.000 2.954 79 H HA 0.120 4.490 4.556 -0.310 0.000 0.361 79 H C -0.594 174.582 175.328 -0.253 0.000 1.122 79 H CA -0.592 55.322 56.048 -0.222 0.000 1.217 79 H CB 1.327 31.108 29.762 0.032 0.000 1.776 79 H HN 0.308 8.536 8.280 -0.086 0.000 0.533 80 H N 0.000 118.689 119.070 -0.634 0.000 2.539 80 H HA 0.000 4.424 4.556 -0.220 0.000 0.296 80 H CA 0.000 55.856 56.048 -0.319 0.000 1.023 80 H CB 0.000 29.555 29.762 -0.345 0.000 1.292 80 H HN 0.000 7.514 8.280 -1.276 0.000 0.496