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 1quw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GRPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 1 A C 0.000 177.572 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 T N -0.547 113.991 114.554 -0.027 0.000 2.868 2 T HA 0.176 4.513 4.350 -0.021 0.000 0.292 2 T C -0.166 174.520 174.700 -0.023 0.000 1.028 2 T CA -0.673 61.410 62.100 -0.029 0.000 1.059 2 T CB 0.804 69.642 68.868 -0.050 0.000 0.991 2 T HN -0.035 8.185 8.240 -0.033 0.000 0.531 3 M N 1.349 120.935 119.600 -0.023 0.000 2.247 3 M HA 0.155 4.627 4.480 -0.013 0.000 0.326 3 M C -0.699 175.596 176.300 -0.009 0.000 1.134 3 M CA 0.603 55.891 55.300 -0.019 0.000 1.136 3 M CB 1.563 34.145 32.600 -0.030 0.000 1.454 3 M HN 0.296 8.476 8.290 -0.026 0.096 0.467 4 T N 5.357 119.915 114.554 0.007 0.000 2.892 4 T HA 0.132 4.698 4.350 0.050 -0.186 0.311 4 T C -1.524 173.202 174.700 0.044 0.000 1.033 4 T CA -0.703 61.421 62.100 0.040 0.000 0.991 4 T CB 1.162 70.064 68.868 0.057 0.000 0.981 4 T HN -0.005 8.236 8.240 0.002 0.000 0.457 5 L N 6.929 128.184 121.223 0.054 0.000 2.431 5 L HA 0.437 4.802 4.340 0.042 0.000 0.260 5 L C -1.011 175.957 176.870 0.163 0.000 1.098 5 L CA -0.933 53.951 54.840 0.074 0.000 0.800 5 L CB 1.725 43.785 42.059 0.002 0.000 1.210 5 L HN -0.088 8.176 8.230 0.053 -0.003 0.465 6 T N -1.097 113.577 114.554 0.201 0.000 2.885 6 T HA 0.178 4.635 4.350 0.179 0.000 0.322 6 T C -0.215 174.603 174.700 0.197 0.000 1.387 6 T CA -2.048 60.158 62.100 0.177 0.000 1.041 6 T CB 1.449 70.382 68.868 0.108 0.000 1.287 6 T HN -0.166 8.190 8.240 0.192 0.000 0.491 7 D N 6.763 127.238 120.400 0.125 0.000 2.569 7 D HA -0.447 4.359 4.640 0.019 -0.155 0.191 7 D C 0.830 177.198 176.300 0.114 0.000 1.042 7 D CA 3.755 57.801 54.000 0.077 0.000 0.873 7 D CB -0.875 39.942 40.800 0.029 0.000 0.946 7 D HN 0.551 9.192 8.370 0.099 -0.211 0.467 8 A N -1.388 121.487 122.820 0.093 0.000 1.855 8 A HA -0.239 4.121 4.320 0.067 0.000 0.213 8 A C 2.331 179.971 177.584 0.095 0.000 1.195 8 A CA 2.537 54.621 52.037 0.078 0.000 0.610 8 A CB -0.383 18.648 19.000 0.051 0.000 0.837 8 A HN 0.165 8.359 8.150 0.079 0.002 0.444 9 N N -0.844 117.911 118.700 0.093 0.000 2.396 9 N HA -0.224 4.542 4.740 0.043 0.000 0.180 9 N C 1.612 177.168 175.510 0.077 0.000 1.028 9 N CA 1.789 54.878 53.050 0.066 0.000 0.893 9 N CB -0.029 38.485 38.487 0.044 0.000 0.967 9 N HN -0.558 7.880 8.380 0.096 0.000 0.440 10 F N 1.917 121.865 119.950 -0.003 0.000 2.025 10 F HA -0.469 4.039 4.527 -0.031 0.000 0.297 10 F C 1.339 177.112 175.800 -0.045 0.000 1.132 10 F CA 4.356 62.346 58.000 -0.017 0.000 1.191 10 F CB 0.153 39.168 39.000 0.025 0.000 0.963 10 F HN 0.836 9.157 8.300 0.263 0.136 0.481 11 Q N -3.615 116.400 119.800 0.359 0.000 2.137 11 Q HA -0.321 4.143 4.340 0.206 0.000 0.198 11 Q C 2.484 178.514 176.000 0.051 0.000 0.960 11 Q CA 2.701 58.629 55.803 0.208 0.000 0.847 11 Q CB -0.507 28.342 28.738 0.184 0.000 0.915 11 Q HN -0.440 8.063 8.270 0.389 0.000 0.448 12 Q N -0.231 119.595 119.800 0.044 0.000 2.291 12 Q HA -0.256 4.091 4.340 0.011 0.000 0.205 12 Q C 1.478 177.463 176.000 -0.025 0.000 0.970 12 Q CA 2.513 58.322 55.803 0.011 0.000 0.876 12 Q CB -0.089 28.660 28.738 0.018 0.000 0.935 12 Q HN -0.617 7.701 8.270 0.079 0.000 0.455 13 A N -1.188 121.593 122.820 -0.064 0.000 1.843 13 A HA -0.186 4.093 4.320 -0.069 0.000 0.213 13 A C 2.310 179.816 177.584 -0.130 0.000 1.202 13 A CA 2.728 54.700 52.037 -0.107 0.000 0.607 13 A CB -0.113 18.787 19.000 -0.166 0.000 0.847 13 A HN -0.192 7.693 8.150 -0.053 0.234 0.445 14 I N -5.341 115.100 120.570 -0.216 0.000 2.353 14 I HA -0.342 3.737 4.170 -0.151 0.000 0.248 14 I C 1.440 177.515 176.117 -0.069 0.000 1.119 14 I CA 2.431 63.610 61.300 -0.202 0.000 1.417 14 I CB -0.043 37.677 38.000 -0.468 0.000 1.078 14 I HN -0.183 7.852 8.210 -0.291 0.000 0.421 15 Q N -2.572 117.201 119.800 -0.044 0.000 2.436 15 Q HA -0.166 4.192 4.340 0.030 0.000 0.209 15 Q C 2.324 178.329 176.000 0.009 0.000 0.965 15 Q CA 1.439 57.246 55.803 0.006 0.000 0.910 15 Q CB -0.976 27.771 28.738 0.016 0.000 0.980 15 Q HN -0.120 8.112 8.270 -0.064 0.000 0.491 16 G N 0.809 109.606 108.800 -0.005 0.000 2.798 16 G HA2 -0.180 3.783 3.960 0.004 0.000 0.202 16 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.202 16 G C -0.667 174.239 174.900 0.009 0.000 1.432 16 G CA 0.329 45.429 45.100 0.000 0.000 0.861 16 G HN -0.677 7.545 8.290 -0.022 0.054 0.598 17 D N -0.326 120.077 120.400 0.005 0.000 2.684 17 D HA 0.039 4.789 4.640 0.025 -0.094 0.233 17 D C -1.755 174.549 176.300 0.007 0.000 1.374 17 D CA 0.178 54.186 54.000 0.014 0.000 0.906 17 D CB 0.456 41.264 40.800 0.013 0.000 1.526 17 D HN -0.093 8.274 8.370 -0.004 0.000 0.518 18 K N 3.021 123.426 120.400 0.009 0.000 2.588 18 K HA 0.406 4.724 4.320 -0.003 0.000 0.250 18 K C -2.969 173.635 176.600 0.008 0.000 0.972 18 K CA -3.135 53.151 56.287 -0.001 0.000 0.821 18 K CB 2.459 34.949 32.500 -0.017 0.000 1.249 18 K HN -0.537 7.724 8.250 0.019 0.000 0.442 19 P HA -0.143 4.411 4.420 0.016 -0.124 0.255 19 P C -1.692 175.605 177.300 -0.004 0.000 1.173 19 P CA 0.022 63.122 63.100 0.000 0.000 0.780 19 P CB -0.118 31.569 31.700 -0.022 0.000 0.758 20 V N 3.960 123.887 119.914 0.022 0.000 2.612 20 V HA 0.184 4.294 4.120 -0.017 0.000 0.301 20 V C -1.963 174.159 176.094 0.046 0.000 1.059 20 V CA -1.116 61.187 62.300 0.004 0.000 0.886 20 V CB 3.891 35.689 31.823 -0.042 0.000 1.007 20 V HN 0.696 8.921 8.190 0.059 0.000 0.426 21 L N 8.787 130.021 121.223 0.018 0.000 2.268 21 L HA 0.380 4.878 4.340 0.035 -0.137 0.289 21 L C -1.406 175.458 176.870 -0.009 0.000 1.064 21 L CA -1.155 53.699 54.840 0.024 0.000 0.824 21 L CB 1.167 43.251 42.059 0.041 0.000 1.202 21 L HN 0.266 8.497 8.230 0.002 0.000 0.433 22 V N 9.008 128.925 119.914 0.005 0.000 2.488 22 V HA -0.084 3.927 4.120 -0.183 0.000 0.277 22 V C -1.778 174.167 176.094 -0.247 0.000 1.046 22 V CA 0.658 62.859 62.300 -0.165 0.000 0.986 22 V CB 0.877 32.590 31.823 -0.183 0.000 0.989 22 V HN 0.854 9.120 8.190 0.126 0.000 0.475 23 D N 8.092 128.359 120.400 -0.222 0.000 2.329 23 D HA 0.332 4.936 4.640 -0.059 0.000 0.232 23 D C -1.116 175.149 176.300 -0.059 0.000 1.088 23 D CA -1.030 52.905 54.000 -0.108 0.000 0.835 23 D CB 0.782 41.541 40.800 -0.068 0.000 1.078 23 D HN 0.209 8.361 8.370 -0.182 0.108 0.495 24 F N 4.085 124.163 119.950 0.215 0.000 2.391 24 F HA 0.416 5.239 4.527 0.252 -0.145 0.359 24 F C -0.811 175.125 175.800 0.226 0.000 1.122 24 F CA -0.611 57.517 58.000 0.215 0.000 1.120 24 F CB 1.297 40.377 39.000 0.132 0.000 1.142 24 F HN 0.586 9.021 8.300 0.225 0.000 0.483 25 W N 2.103 123.452 121.300 0.081 0.000 3.003 25 W HA 0.443 5.061 4.660 -0.070 0.000 0.362 25 W C -3.118 173.266 176.519 -0.225 0.000 1.213 25 W CA -1.827 55.476 57.345 -0.070 0.000 1.157 25 W CB 2.207 31.625 29.460 -0.071 0.000 1.493 25 W HN 0.310 8.681 8.180 0.318 0.000 0.589 26 A N -2.998 119.270 122.820 -0.920 0.000 2.594 26 A HA 0.395 3.694 4.320 -1.701 0.000 0.295 26 A C -0.764 176.108 177.584 -1.187 0.000 1.071 26 A CA -0.610 50.511 52.037 -1.526 0.000 0.685 26 A CB 3.212 20.867 19.000 -2.242 0.000 1.285 26 A HN 0.052 8.033 8.150 -0.282 0.000 0.405 27 A N 1.080 123.281 122.820 -1.032 0.000 2.167 27 A HA -0.062 4.220 4.320 -0.062 0.000 0.214 27 A C 0.593 178.082 177.584 -0.157 0.000 1.151 27 A CA 1.951 53.778 52.037 -0.350 0.000 0.735 27 A CB -0.508 18.390 19.000 -0.172 0.000 0.802 27 A HN 0.676 8.156 8.150 -1.116 0.000 0.467 28 W N -7.216 114.043 121.300 -0.068 0.000 3.278 28 W HA 0.249 4.907 4.660 -0.003 0.000 0.308 28 W C -0.800 175.719 176.519 0.000 0.000 1.253 28 W CA -1.881 55.449 57.345 -0.024 0.000 1.759 28 W CB -1.393 28.043 29.460 -0.040 0.000 1.093 28 W HN -0.221 7.188 8.180 -1.191 0.057 0.648 29 C N 3.000 122.228 119.300 -0.119 0.000 2.604 29 C HA 0.053 4.677 4.460 0.273 0.000 0.396 29 C C 0.176 175.227 174.990 0.101 0.000 1.282 29 C CA 0.380 59.406 59.018 0.012 0.000 2.292 29 C CB 1.248 28.864 27.740 -0.206 0.000 2.633 29 C HN -0.513 7.252 8.230 -0.456 0.192 0.620 30 G N 1.479 110.355 108.800 0.126 0.000 2.557 30 G HA2 0.238 4.252 3.960 0.089 0.000 0.213 30 G HA3 0.238 4.254 3.960 0.093 0.000 0.213 30 G C -1.058 173.883 174.900 0.067 0.000 1.221 30 G CA 1.216 46.372 45.100 0.093 0.000 0.832 30 G HN 0.399 8.786 8.290 0.160 0.000 0.556 31 P HA 0.345 4.778 4.420 0.021 0.000 0.253 31 P C -0.200 177.144 177.300 0.074 0.000 1.260 31 P CA 0.213 63.344 63.100 0.051 0.000 0.800 31 P CB -0.674 31.061 31.700 0.057 0.000 1.162 32 C N -0.442 118.909 119.300 0.085 0.000 2.468 32 C HA -0.182 4.350 4.460 0.119 0.000 0.277 32 C C 1.552 176.594 174.990 0.085 0.000 1.400 32 C CA 1.743 60.826 59.018 0.107 0.000 1.770 32 C CB -1.316 26.511 27.740 0.145 0.000 1.905 32 C HN -0.398 7.783 8.230 0.078 0.096 0.519 33 R N -0.833 119.704 120.500 0.062 0.000 2.152 33 R HA -0.238 4.122 4.340 0.033 0.000 0.232 33 R C 1.957 178.264 176.300 0.011 0.000 1.117 33 R CA 2.274 58.394 56.100 0.033 0.000 0.981 33 R CB -0.742 29.572 30.300 0.024 0.000 0.870 33 R HN -0.644 7.620 8.270 0.061 0.042 0.451 34 M N -1.737 117.858 119.600 -0.009 0.000 2.065 34 M HA -0.335 4.048 4.480 -0.160 0.000 0.259 34 M C 1.145 177.515 176.300 0.117 0.000 1.071 34 M CA 3.622 58.857 55.300 -0.108 0.000 1.109 34 M CB 0.167 32.546 32.600 -0.367 0.000 1.313 34 M HN -0.811 7.339 8.290 0.009 0.145 0.408 35 M N -7.482 112.302 119.600 0.306 0.000 2.563 35 M HA 0.234 4.946 4.480 0.386 0.000 0.231 35 M C 0.490 176.829 176.300 0.065 0.000 1.136 35 M CA 0.398 55.859 55.300 0.270 0.000 1.026 35 M CB -0.414 32.267 32.600 0.134 0.000 1.597 35 M HN -0.227 8.233 8.290 0.283 0.000 0.495 36 A N 2.335 125.173 122.820 0.030 0.000 1.873 36 A HA -0.221 4.036 4.320 -0.104 0.000 0.218 36 A C -0.403 177.150 177.584 -0.052 0.000 1.193 36 A CA 4.759 56.767 52.037 -0.050 0.000 0.629 36 A CB -2.841 16.129 19.000 -0.050 0.000 0.826 36 A HN -0.385 7.578 8.150 0.056 0.220 0.447 37 P HA -0.020 4.381 4.420 -0.031 0.000 0.227 37 P C 1.101 178.404 177.300 0.006 0.000 1.161 37 P CA 2.180 65.273 63.100 -0.012 0.000 0.788 37 P CB -0.389 31.311 31.700 0.000 0.000 0.822 38 V N -6.583 113.343 119.914 0.019 0.000 2.548 38 V HA -0.165 3.980 4.120 0.041 0.000 0.249 38 V C 1.460 177.563 176.094 0.015 0.000 1.055 38 V CA 2.534 64.846 62.300 0.020 0.000 1.065 38 V CB -0.141 31.681 31.823 -0.002 0.000 0.681 38 V HN -1.001 7.067 8.190 0.031 0.141 0.462 39 L N -0.408 120.793 121.223 -0.036 0.000 2.056 39 L HA -0.385 3.925 4.340 -0.049 0.000 0.207 39 L C 2.393 179.288 176.870 0.041 0.000 1.078 39 L CA 3.182 58.002 54.840 -0.033 0.000 0.749 39 L CB -0.511 41.480 42.059 -0.113 0.000 0.901 39 L HN -0.207 7.979 8.230 -0.046 0.016 0.433 40 E N -2.293 117.901 120.200 -0.010 0.000 2.152 40 E HA -0.258 4.085 4.350 -0.012 0.000 0.192 40 E C 2.788 179.404 176.600 0.026 0.000 0.983 40 E CA 2.535 58.930 56.400 -0.009 0.000 0.818 40 E CB -0.673 29.000 29.700 -0.045 0.000 0.758 40 E HN -0.586 7.751 8.360 -0.038 0.000 0.467 41 E N -0.818 119.408 120.200 0.045 0.000 2.358 41 E HA -0.161 4.416 4.350 0.014 -0.218 0.195 41 E C 2.013 178.670 176.600 0.095 0.000 1.010 41 E CA 1.454 57.882 56.400 0.047 0.000 0.856 41 E CB -0.233 29.491 29.700 0.040 0.000 0.795 41 E HN -0.568 7.692 8.360 0.041 0.125 0.504 42 F N 1.803 121.733 119.950 -0.033 0.000 2.186 42 F HA -0.177 4.334 4.527 -0.028 0.000 0.299 42 F C 1.084 176.902 175.800 0.030 0.000 1.090 42 F CA 2.772 60.771 58.000 -0.001 0.000 1.307 42 F CB 0.182 39.193 39.000 0.019 0.000 1.019 42 F HN -0.116 8.071 8.300 0.233 0.253 0.489 43 A N -2.509 120.370 122.820 0.099 0.000 2.067 43 A HA -0.257 4.053 4.320 -0.017 0.000 0.219 43 A C 1.440 178.998 177.584 -0.043 0.000 1.158 43 A CA 2.495 54.535 52.037 0.005 0.000 0.661 43 A CB -0.692 18.319 19.000 0.018 0.000 0.801 43 A HN -0.391 7.858 8.150 0.165 0.000 0.452 44 E N -2.485 117.688 120.200 -0.045 0.000 2.299 44 E HA -0.191 4.125 4.350 -0.058 0.000 0.193 44 E C 0.406 176.928 176.600 -0.129 0.000 0.998 44 E CA 1.605 57.964 56.400 -0.068 0.000 0.851 44 E CB -0.139 29.534 29.700 -0.045 0.000 0.795 44 E HN -0.378 7.864 8.360 -0.011 0.112 0.492 45 A N -0.705 121.984 122.820 -0.219 0.000 1.835 45 A HA -0.083 4.075 4.320 -0.270 0.000 0.213 45 A C 1.175 178.485 177.584 -0.457 0.000 1.210 45 A CA 2.206 54.011 52.037 -0.387 0.000 0.605 45 A CB -0.025 18.618 19.000 -0.595 0.000 0.860 45 A HN -0.472 7.403 8.150 -0.184 0.164 0.447 46 H N -3.274 115.624 119.070 -0.287 0.000 2.306 46 H HA -0.077 4.372 4.556 -0.178 0.000 0.307 46 H C 1.584 176.816 175.328 -0.160 0.000 1.061 46 H CA 2.563 58.472 56.048 -0.232 0.000 1.359 46 H CB 1.208 30.788 29.762 -0.304 0.000 1.407 46 H HN -0.710 7.233 8.280 -0.562 0.000 0.517 47 A N -0.881 121.926 122.820 -0.022 0.000 1.260 47 A HA -0.479 3.916 4.320 -0.037 -0.096 0.276 47 A C -0.600 176.969 177.584 -0.024 0.000 1.132 47 A CA 2.180 54.195 52.037 -0.036 0.000 1.094 47 A CB -2.117 16.853 19.000 -0.050 0.000 1.471 47 A HN -0.104 8.023 8.150 -0.038 0.000 0.723 48 D N 0.121 120.509 120.400 -0.021 0.000 2.676 48 D HA 0.012 4.639 4.640 -0.022 0.000 0.239 48 D C -0.297 175.990 176.300 -0.021 0.000 1.213 48 D CA 1.172 55.160 54.000 -0.021 0.000 0.835 48 D CB 0.152 40.940 40.800 -0.020 0.000 1.009 48 D HN -0.009 8.283 8.370 -0.021 0.065 0.479 49 K N -2.917 117.468 120.400 -0.026 0.000 3.019 49 K HA 0.011 4.306 4.320 -0.042 0.000 0.192 49 K C -1.768 174.786 176.600 -0.076 0.000 1.680 49 K CA 0.982 57.240 56.287 -0.048 0.000 1.375 49 K CB 1.094 33.566 32.500 -0.047 0.000 1.968 49 K HN -0.272 7.827 8.250 -0.023 0.137 0.624 50 V N 1.796 121.656 119.914 -0.090 0.000 2.383 50 V HA 0.124 4.182 4.120 -0.104 0.000 0.275 50 V C -0.796 175.272 176.094 -0.043 0.000 1.036 50 V CA -1.065 61.173 62.300 -0.102 0.000 0.889 50 V CB 0.519 32.228 31.823 -0.190 0.000 0.985 50 V HN -0.253 7.905 8.190 -0.053 0.000 0.459 51 T N 11.882 126.416 114.554 -0.032 0.000 2.863 51 T HA 0.064 4.400 4.350 -0.022 0.000 0.299 51 T C -1.009 173.684 174.700 -0.010 0.000 0.973 51 T CA -0.207 61.879 62.100 -0.024 0.000 0.994 51 T CB -0.527 68.321 68.868 -0.034 0.000 0.961 51 T HN 0.398 8.615 8.240 -0.038 0.000 0.552 52 V N 9.273 129.193 119.914 0.009 0.000 2.352 52 V HA -0.040 4.245 4.120 0.036 -0.143 0.253 52 V C -1.198 174.883 176.094 -0.023 0.000 1.083 52 V CA 0.083 62.398 62.300 0.024 0.000 0.993 52 V CB -1.067 30.800 31.823 0.073 0.000 1.111 52 V HN 0.082 8.276 8.190 0.006 0.000 0.490 53 A N 8.898 131.689 122.820 -0.047 0.000 2.269 53 A HA 0.532 4.929 4.320 -0.042 -0.103 0.319 53 A C -1.237 176.315 177.584 -0.054 0.000 1.110 53 A CA -2.174 49.828 52.037 -0.059 0.000 0.847 53 A CB 3.033 21.975 19.000 -0.097 0.000 1.161 53 A HN 0.822 8.944 8.150 -0.047 0.000 0.497 54 K N -1.165 119.236 120.400 0.001 0.000 2.545 54 K HA 0.379 4.879 4.320 0.069 -0.139 0.252 54 K C -1.576 175.147 176.600 0.205 0.000 0.948 54 K CA -1.213 55.129 56.287 0.092 0.000 0.827 54 K CB 2.177 34.719 32.500 0.070 0.000 1.128 54 K HN -0.057 8.170 8.250 0.007 0.028 0.429 55 L N 5.207 126.575 121.223 0.241 0.000 2.313 55 L HA 0.359 4.991 4.340 0.231 -0.153 0.283 55 L C -2.038 174.952 176.870 0.201 0.000 1.013 55 L CA -1.531 53.458 54.840 0.249 0.000 0.816 55 L CB 3.707 45.943 42.059 0.296 0.000 1.236 55 L HN 0.635 9.005 8.230 0.233 0.000 0.419 56 N N 6.254 124.996 118.700 0.069 0.000 2.401 56 N HA 0.235 4.800 4.740 -0.558 -0.160 0.255 56 N C 1.094 176.564 175.510 -0.067 0.000 1.110 56 N CA 0.612 53.542 53.050 -0.199 0.000 0.949 56 N CB 0.456 38.831 38.487 -0.187 0.000 1.110 56 N HN 0.562 9.015 8.380 0.121 0.000 0.490 57 V N 1.194 121.070 119.914 -0.063 0.000 3.141 57 V HA -0.038 4.317 4.120 0.072 -0.193 0.265 57 V C 0.546 176.682 176.094 0.071 0.000 1.126 57 V CA 1.908 64.237 62.300 0.047 0.000 1.141 57 V CB 0.015 31.892 31.823 0.091 0.000 0.743 57 V HN -0.481 7.596 8.190 -0.188 0.000 0.492 58 D N 0.337 120.775 120.400 0.062 0.000 2.077 58 D HA -0.323 4.477 4.640 0.266 0.000 0.196 58 D C 1.311 177.657 176.300 0.077 0.000 0.986 58 D CA 3.198 57.307 54.000 0.182 0.000 0.829 58 D CB -0.327 40.641 40.800 0.280 0.000 0.983 58 D HN -0.141 8.118 8.370 -0.104 0.049 0.453 59 E N -2.494 117.722 120.200 0.026 0.000 2.072 59 E HA -0.149 4.219 4.350 0.030 0.000 0.190 59 E C 0.057 176.673 176.600 0.026 0.000 0.982 59 E CA 1.262 57.676 56.400 0.024 0.000 0.803 59 E CB 0.645 30.354 29.700 0.015 0.000 0.755 59 E HN 0.189 8.538 8.360 -0.019 0.000 0.453 60 N N -0.953 117.763 118.700 0.027 0.000 2.511 60 N HA 0.402 5.152 4.740 0.017 0.000 0.249 60 N C -1.885 173.627 175.510 0.004 0.000 0.971 60 N CA -1.985 51.078 53.050 0.021 0.000 0.938 60 N CB 1.795 40.306 38.487 0.039 0.000 1.131 60 N HN 0.092 8.376 8.380 0.024 0.110 0.505 61 P HA 0.390 4.806 4.420 -0.007 0.000 0.280 61 P C -0.385 176.888 177.300 -0.046 0.000 1.431 61 P CA 0.321 63.411 63.100 -0.017 0.000 1.058 61 P CB 1.123 32.818 31.700 -0.008 0.000 1.521 62 E N -0.702 119.458 120.200 -0.067 0.000 2.086 62 E HA -0.221 4.089 4.350 -0.067 0.000 0.190 62 E C 1.259 177.781 176.600 -0.131 0.000 0.975 62 E CA 2.373 58.722 56.400 -0.084 0.000 0.813 62 E CB -2.026 27.633 29.700 -0.067 0.000 0.768 62 E HN 0.121 8.380 8.360 -0.060 0.065 0.457 63 T N -0.838 113.596 114.554 -0.199 0.000 3.014 63 T HA -0.172 4.041 4.350 -0.227 0.000 0.263 63 T C 0.909 175.552 174.700 -0.096 0.000 1.078 63 T CA 2.714 64.678 62.100 -0.227 0.000 1.135 63 T CB -0.737 67.796 68.868 -0.559 0.000 0.895 63 T HN -0.135 7.974 8.240 -0.219 0.000 0.480 64 T N 0.991 115.481 114.554 -0.106 0.000 2.915 64 T HA -0.292 3.966 4.350 -0.152 0.000 0.269 64 T C 1.526 176.191 174.700 -0.059 0.000 1.071 64 T CA 3.406 65.447 62.100 -0.099 0.000 1.132 64 T CB -0.385 68.437 68.868 -0.077 0.000 0.878 64 T HN 0.246 8.420 8.240 -0.111 0.000 0.479 65 S N 0.919 116.576 115.700 -0.070 0.000 2.436 65 S HA -0.103 4.339 4.470 -0.046 0.000 0.228 65 S C 1.462 176.006 174.600 -0.093 0.000 1.014 65 S CA 3.115 61.276 58.200 -0.065 0.000 0.950 65 S CB -0.505 62.658 63.200 -0.062 0.000 0.784 65 S HN -0.471 7.758 8.310 -0.083 0.031 0.504 66 Q N 0.475 120.176 119.800 -0.164 0.000 2.020 66 Q HA -0.163 4.059 4.340 -0.198 0.000 0.198 66 Q C 1.772 177.599 176.000 -0.288 0.000 0.974 66 Q CA 2.028 57.664 55.803 -0.279 0.000 0.829 66 Q CB 0.066 28.526 28.738 -0.464 0.000 0.894 66 Q HN -0.606 7.441 8.270 -0.160 0.127 0.433 67 F N -3.679 116.245 119.950 -0.043 0.000 2.293 67 F HA -0.078 4.455 4.527 0.011 0.000 0.297 67 F C 0.930 176.698 175.800 -0.054 0.000 1.089 67 F CA 1.026 59.008 58.000 -0.030 0.000 1.377 67 F CB 0.614 39.585 39.000 -0.048 0.000 1.051 67 F HN -0.385 7.801 8.300 -0.190 0.000 0.511 68 G N 0.168 109.016 108.800 0.080 0.000 2.734 68 G HA2 -0.305 3.713 3.960 0.002 0.000 0.277 68 G HA3 -0.305 3.674 3.960 0.030 0.000 0.277 68 G C -0.280 174.627 174.900 0.011 0.000 1.099 68 G CA -0.269 44.848 45.100 0.028 0.000 1.218 68 G HN -0.455 7.776 8.290 0.055 0.092 0.554 69 I N 1.901 122.446 120.570 -0.042 0.000 2.293 69 I HA -0.095 4.021 4.170 -0.091 0.000 0.299 69 I C -0.405 175.701 176.117 -0.018 0.000 1.153 69 I CA -1.103 60.142 61.300 -0.091 0.000 1.302 69 I CB -2.323 35.538 38.000 -0.231 0.000 1.460 69 I HN -0.089 8.093 8.210 -0.046 0.000 0.552 70 M N 5.561 125.163 119.600 0.004 0.000 2.510 70 M HA 0.005 4.501 4.480 0.026 0.000 0.256 70 M C 0.299 176.628 176.300 0.049 0.000 1.132 70 M CA 0.931 56.246 55.300 0.025 0.000 1.105 70 M CB 0.939 33.550 32.600 0.019 0.000 1.375 70 M HN -0.343 7.946 8.290 -0.002 0.000 0.477 71 S N -0.531 115.200 115.700 0.052 0.000 2.673 71 S HA 0.155 4.687 4.470 0.104 0.000 0.256 71 S C -1.358 173.293 174.600 0.084 0.000 1.141 71 S CA -0.724 57.522 58.200 0.077 0.000 1.109 71 S CB 0.779 64.016 63.200 0.062 0.000 1.101 71 S HN -0.319 7.974 8.310 0.032 0.036 0.471 72 I N 1.942 122.578 120.570 0.110 0.000 2.836 72 I HA 0.189 4.425 4.170 0.111 0.000 0.285 72 I C -1.075 175.100 176.117 0.097 0.000 1.174 72 I CA -3.771 57.589 61.300 0.099 0.000 1.405 72 I CB -0.721 37.305 38.000 0.044 0.000 1.385 72 I HN -0.009 8.290 8.210 0.149 0.000 0.594 73 P HA 0.343 5.002 4.420 0.157 -0.145 0.279 73 P C -1.298 176.078 177.300 0.125 0.000 1.252 73 P CA -0.852 62.326 63.100 0.131 0.000 0.811 73 P CB 1.793 33.568 31.700 0.125 0.000 1.035 74 T N 2.062 116.728 114.554 0.185 0.000 3.031 74 T HA 0.279 4.689 4.350 0.100 0.000 0.305 74 T C -1.568 173.276 174.700 0.240 0.000 0.985 74 T CA 0.403 62.611 62.100 0.180 0.000 1.008 74 T CB 2.632 71.597 68.868 0.160 0.000 1.005 74 T HN 0.482 8.874 8.240 0.253 0.000 0.444 75 L N 7.118 128.401 121.223 0.101 0.000 2.296 75 L HA 0.672 5.212 4.340 0.062 -0.163 0.286 75 L C -1.878 174.999 176.870 0.013 0.000 1.023 75 L CA -0.943 53.923 54.840 0.043 0.000 0.812 75 L CB 1.343 43.369 42.059 -0.056 0.000 1.223 75 L HN 0.395 8.655 8.230 0.049 0.000 0.421 76 I N 2.346 122.922 120.570 0.011 0.000 2.499 76 I HA 0.541 4.782 4.170 -0.204 -0.194 0.288 76 I C -2.119 173.832 176.117 -0.277 0.000 1.048 76 I CA -1.421 59.776 61.300 -0.172 0.000 1.062 76 I CB 4.140 42.028 38.000 -0.186 0.000 1.238 76 I HN 0.567 8.805 8.210 0.046 0.000 0.426 77 L N 6.635 127.653 121.223 -0.342 0.000 2.275 77 L HA 0.459 4.872 4.340 -0.088 -0.127 0.288 77 L C -2.281 174.349 176.870 -0.400 0.000 1.046 77 L CA -1.593 53.108 54.840 -0.232 0.000 0.805 77 L CB 1.563 43.543 42.059 -0.132 0.000 1.193 77 L HN -0.082 7.956 8.230 -0.321 0.000 0.426 78 F N 5.037 124.971 119.950 -0.027 0.000 2.482 78 F HA 0.462 5.184 4.527 0.019 -0.183 0.331 78 F C -0.612 175.178 175.800 -0.017 0.000 1.115 78 F CA -0.926 57.072 58.000 -0.005 0.000 0.955 78 F CB 2.572 41.572 39.000 -0.000 0.000 1.136 78 F HN 0.666 9.064 8.300 0.164 0.000 0.452 79 K N 3.926 124.413 120.400 0.144 0.000 2.306 79 K HA 0.256 4.613 4.320 0.062 0.000 0.200 79 K C -0.148 176.501 176.600 0.083 0.000 1.083 79 K CA 0.460 56.794 56.287 0.079 0.000 0.959 79 K CB 2.223 34.745 32.500 0.037 0.000 0.994 79 K HN -0.197 8.142 8.250 0.147 0.000 0.492 80 G N -3.371 105.493 108.800 0.106 0.000 4.566 80 G HA2 0.167 4.196 3.960 0.064 0.000 0.276 80 G HA3 0.167 4.232 3.960 0.064 -0.067 0.276 80 G C -0.522 174.446 174.900 0.113 0.000 1.248 80 G CA -0.060 45.090 45.100 0.084 0.000 0.858 80 G HN -0.663 7.704 8.290 0.129 0.000 0.549 81 G N -0.632 108.260 108.800 0.153 0.000 2.272 81 G HA2 -0.401 3.761 3.960 0.146 0.000 0.280 81 G HA3 -0.401 3.623 3.960 0.112 0.003 0.280 81 G C -1.319 173.739 174.900 0.264 0.000 1.067 81 G CA 0.360 45.563 45.100 0.172 0.000 0.902 81 G HN -0.314 8.074 8.290 0.164 0.000 0.500 82 R N -1.849 118.880 120.500 0.382 0.000 2.572 82 R HA 0.287 4.839 4.340 0.354 0.000 0.273 82 R C -2.843 173.599 176.300 0.236 0.000 1.168 82 R CA -2.641 53.645 56.100 0.310 0.000 1.021 82 R CB 1.716 32.114 30.300 0.164 0.000 1.249 82 R HN -0.259 8.271 8.270 0.433 0.000 0.423 83 P HA 0.403 4.493 4.420 -0.879 -0.198 0.275 83 P C -0.132 177.057 177.300 -0.186 0.000 1.276 83 P CA -0.386 62.479 63.100 -0.391 0.000 0.782 83 P CB 0.081 31.540 31.700 -0.402 0.000 0.851 84 V N -0.540 119.263 119.914 -0.186 0.000 2.379 84 V HA -0.027 4.061 4.120 -0.054 0.000 0.245 84 V C 0.200 176.230 176.094 -0.106 0.000 1.044 84 V CA 1.256 63.497 62.300 -0.098 0.000 1.036 84 V CB 0.459 32.240 31.823 -0.070 0.000 0.664 84 V HN 0.628 8.661 8.190 -0.262 0.000 0.453 85 K N -0.583 119.725 120.400 -0.152 0.000 2.535 85 K HA 0.258 4.525 4.320 -0.088 0.000 0.250 85 K C -2.279 174.232 176.600 -0.148 0.000 0.948 85 K CA -0.967 55.250 56.287 -0.118 0.000 0.796 85 K CB 2.270 34.718 32.500 -0.087 0.000 1.216 85 K HN -0.755 7.365 8.250 -0.216 0.000 0.432 86 Q N 6.194 125.925 119.800 -0.114 0.000 2.325 86 Q HA 0.552 4.975 4.340 -0.124 -0.158 0.262 86 Q C -0.772 175.189 176.000 -0.065 0.000 0.968 86 Q CA -1.027 54.715 55.803 -0.102 0.000 0.877 86 Q CB 1.637 30.322 28.738 -0.089 0.000 1.253 86 Q HN 0.309 8.528 8.270 -0.086 0.000 0.448 87 L N 3.582 124.769 121.223 -0.058 0.000 2.422 87 L HA 0.672 4.989 4.340 -0.038 0.000 0.264 87 L C -2.165 174.685 176.870 -0.033 0.000 0.984 87 L CA -0.914 53.898 54.840 -0.048 0.000 0.819 87 L CB 3.153 45.174 42.059 -0.063 0.000 1.330 87 L HN 0.497 8.690 8.230 -0.062 0.000 0.410 88 I N -3.430 117.128 120.570 -0.019 0.000 3.343 88 I HA 0.432 4.607 4.170 0.009 0.000 0.315 88 I C -0.248 175.875 176.117 0.009 0.000 1.153 88 I CA -2.203 59.099 61.300 0.004 0.000 0.952 88 I CB 3.096 41.108 38.000 0.020 0.000 1.287 88 I HN -0.065 8.133 8.210 -0.021 0.000 0.472 89 G N 0.372 109.195 108.800 0.038 0.000 2.584 89 G HA2 -0.326 3.683 3.960 0.083 0.000 0.229 89 G HA3 -0.326 3.668 3.960 0.058 0.000 0.229 89 G C -2.284 172.668 174.900 0.087 0.000 1.320 89 G CA -0.238 44.901 45.100 0.066 0.000 0.891 89 G HN -0.430 7.889 8.290 0.048 0.000 0.573 90 Y N 2.643 122.941 120.300 -0.004 0.000 2.327 90 Y HA 0.016 4.553 4.550 -0.021 0.000 0.336 90 Y C -1.291 174.593 175.900 -0.026 0.000 1.035 90 Y CA -0.628 57.463 58.100 -0.016 0.000 1.165 90 Y CB 0.576 39.031 38.460 -0.009 0.000 1.181 90 Y HN -0.090 8.302 8.280 0.186 0.000 0.494 91 Q N 7.425 126.773 119.800 -0.754 0.000 2.292 91 Q HA 0.362 4.434 4.340 -0.446 0.000 0.270 91 Q C -2.995 172.528 176.000 -0.795 0.000 1.024 91 Q CA -3.700 51.743 55.803 -0.600 0.000 0.768 91 Q CB 0.879 29.429 28.738 -0.313 0.000 1.250 91 Q HN 0.051 7.853 8.270 -0.779 0.000 0.447 92 P HA -0.097 4.106 4.420 -0.362 0.000 0.270 92 P C 0.311 177.476 177.300 -0.225 0.000 1.227 92 P CA -0.434 62.462 63.100 -0.339 0.000 0.788 92 P CB 0.928 32.562 31.700 -0.108 0.000 0.926 93 K N 1.480 121.815 120.400 -0.109 0.000 2.209 93 K HA -0.469 3.786 4.320 -0.107 0.000 0.204 93 K C 1.753 178.375 176.600 0.037 0.000 1.048 93 K CA 4.223 60.494 56.287 -0.026 0.000 0.940 93 K CB -0.142 32.390 32.500 0.054 0.000 0.729 93 K HN 0.686 8.902 8.250 -0.057 0.000 0.451 94 E N -2.915 117.290 120.200 0.008 0.000 2.150 94 E HA -0.341 4.039 4.350 0.050 0.000 0.193 94 E C 2.311 178.919 176.600 0.013 0.000 0.985 94 E CA 3.074 59.488 56.400 0.024 0.000 0.814 94 E CB -0.871 28.836 29.700 0.012 0.000 0.752 94 E HN 0.136 8.458 8.360 -0.013 0.030 0.466 95 Q N 0.174 119.951 119.800 -0.038 0.000 2.083 95 Q HA -0.210 4.115 4.340 -0.025 0.000 0.198 95 Q C 2.068 178.044 176.000 -0.041 0.000 0.969 95 Q CA 2.544 58.316 55.803 -0.052 0.000 0.838 95 Q CB -0.695 27.980 28.738 -0.106 0.000 0.900 95 Q HN -0.757 7.326 8.270 -0.072 0.143 0.436 96 L N -0.337 120.832 121.223 -0.090 0.000 2.012 96 L HA -0.462 3.791 4.340 -0.145 0.000 0.210 96 L C 2.198 179.216 176.870 0.246 0.000 1.073 96 L CA 3.545 58.323 54.840 -0.104 0.000 0.748 96 L CB -0.309 41.440 42.059 -0.517 0.000 0.891 96 L HN 0.511 8.660 8.230 -0.135 0.000 0.431 97 E N -1.977 118.452 120.200 0.381 0.000 2.110 97 E HA -0.332 4.484 4.350 0.777 0.000 0.193 97 E C 2.456 179.206 176.600 0.250 0.000 0.988 97 E CA 2.954 59.631 56.400 0.462 0.000 0.804 97 E CB -0.401 29.459 29.700 0.267 0.000 0.745 97 E HN 0.366 8.762 8.360 0.255 0.118 0.458 98 A N -1.428 121.474 122.820 0.138 0.000 1.930 98 A HA -0.156 4.210 4.320 0.078 0.000 0.215 98 A C 2.178 179.796 177.584 0.056 0.000 1.176 98 A CA 2.643 54.726 52.037 0.078 0.000 0.632 98 A CB -0.689 18.338 19.000 0.044 0.000 0.819 98 A HN -0.647 7.562 8.150 0.120 0.013 0.445 99 Q N -0.102 119.728 119.800 0.050 0.000 2.061 99 Q HA -0.247 4.094 4.340 0.002 0.000 0.204 99 Q C 2.361 178.373 176.000 0.020 0.000 0.984 99 Q CA 2.782 58.596 55.803 0.018 0.000 0.846 99 Q CB -0.174 28.561 28.738 -0.006 0.000 0.902 99 Q HN -0.462 7.775 8.270 0.061 0.069 0.421 100 L N -3.149 118.111 121.223 0.063 0.000 2.313 100 L HA -0.099 4.228 4.340 -0.021 0.000 0.214 100 L C 1.732 178.558 176.870 -0.073 0.000 1.119 100 L CA 0.880 55.720 54.840 -0.000 0.000 0.809 100 L CB -1.424 40.664 42.059 0.050 0.000 0.933 100 L HN 0.413 8.618 8.230 0.138 0.108 0.449 101 A N 0.290 123.099 122.820 -0.017 0.000 1.940 101 A HA -0.407 3.879 4.320 -0.057 0.000 0.219 101 A C 1.502 179.072 177.584 -0.023 0.000 1.176 101 A CA 3.406 55.433 52.037 -0.017 0.000 0.631 101 A CB -0.960 18.066 19.000 0.042 0.000 0.814 101 A HN -0.308 7.755 8.150 0.052 0.118 0.446 102 D N -2.115 118.276 120.400 -0.015 0.000 2.097 102 D HA -0.207 4.425 4.640 -0.012 0.000 0.195 102 D C 1.551 177.835 176.300 -0.027 0.000 0.989 102 D CA 3.155 57.145 54.000 -0.017 0.000 0.827 102 D CB 0.373 41.165 40.800 -0.013 0.000 0.966 102 D HN -0.646 7.703 8.370 -0.006 0.018 0.456 103 V N -4.217 115.675 119.914 -0.038 0.000 2.788 103 V HA -0.110 3.990 4.120 -0.032 0.000 0.251 103 V C 1.329 177.393 176.094 -0.050 0.000 1.068 103 V CA 2.175 64.450 62.300 -0.042 0.000 1.090 103 V CB 0.080 31.874 31.823 -0.048 0.000 0.710 103 V HN -0.826 7.342 8.190 -0.038 0.000 0.467 104 L N -2.946 118.233 121.223 -0.074 0.000 2.156 104 L HA -0.263 4.032 4.340 -0.076 0.000 0.208 104 L C 0.984 177.820 176.870 -0.056 0.000 1.095 104 L CA 1.393 56.182 54.840 -0.086 0.000 0.770 104 L CB -0.531 41.434 42.059 -0.155 0.000 0.914 104 L HN -0.447 7.735 8.230 -0.081 0.000 0.439 105 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 105 Q HA 0.000 4.325 4.340 -0.026 0.000 0.214 105 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 105 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 105 Q HN 0.000 8.220 8.270 -0.046 0.023 0.481