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 1fjc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHMLEDPCTS KKVRAARTLL AKNLSFNITE DELKEVFEDA LEIRLVSQDG DATA SEQUENCE KSKGIAYIEF KSEADAEKNL EEKQGAEIDG RSVSLYYTGE KGGTRG 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 S HA 0.000 4.486 4.470 0.026 0.000 0.327 1 S C 0.000 174.646 174.600 0.076 0.000 1.055 1 S CA 0.000 58.229 58.200 0.048 0.000 1.107 1 S CB 0.000 63.227 63.200 0.045 0.000 0.593 2 H N 3.273 122.343 119.070 -0.000 0.000 2.289 2 H HA -0.148 4.408 4.556 0.000 0.000 0.296 2 H C 0.234 175.562 175.328 0.000 0.000 1.091 2 H CA 1.061 57.109 56.048 0.000 0.000 1.274 2 H CB 0.248 30.010 29.762 0.000 0.000 1.364 2 H HN -0.126 8.270 8.280 0.193 0.000 0.490 3 M N -3.011 116.457 119.600 -0.220 0.000 7.319 3 M HA -0.276 4.110 4.480 -0.157 0.000 0.170 3 M C -0.632 175.377 176.300 -0.485 0.000 0.480 3 M CA 0.778 55.922 55.300 -0.260 0.000 1.311 3 M CB 0.592 33.108 32.600 -0.140 0.000 0.421 3 M HN -0.569 7.709 8.290 -0.021 0.000 0.196 4 L N -0.319 120.744 121.223 -0.267 0.000 2.425 4 L HA 0.188 4.342 4.340 -0.309 0.000 0.215 4 L C -0.554 176.229 176.870 -0.145 0.000 1.065 4 L CA 1.209 55.916 54.840 -0.222 0.000 0.842 4 L CB 0.252 42.243 42.059 -0.114 0.000 1.033 4 L HN -0.172 7.956 8.230 -0.170 0.000 0.474 5 E N 0.330 120.465 120.200 -0.109 0.000 2.716 5 E HA 0.046 4.357 4.350 -0.065 0.000 0.379 5 E C -1.838 174.732 176.600 -0.049 0.000 0.969 5 E CA 0.762 57.123 56.400 -0.066 0.000 0.735 5 E CB 0.273 29.946 29.700 -0.046 0.000 1.498 5 E HN -0.595 7.699 8.360 -0.109 0.000 0.395 6 D N 4.268 124.641 120.400 -0.045 0.000 3.785 6 D HA 0.111 4.737 4.640 -0.023 0.000 0.241 6 D C -1.537 174.749 176.300 -0.024 0.000 1.488 6 D CA -0.011 53.971 54.000 -0.030 0.000 0.912 6 D CB 0.061 40.841 40.800 -0.033 0.000 1.418 6 D HN 0.070 8.411 8.370 -0.050 0.000 0.749 7 P HA 0.338 4.752 4.420 -0.011 0.000 0.255 7 P C -0.851 176.444 177.300 -0.007 0.000 1.427 7 P CA 0.037 63.130 63.100 -0.011 0.000 0.863 7 P CB -0.121 31.575 31.700 -0.007 0.000 1.444 8 C N -1.593 117.703 119.300 -0.008 0.000 3.104 8 C HA 0.213 4.671 4.460 -0.003 0.000 0.284 8 C C -0.490 174.496 174.990 -0.006 0.000 1.326 8 C CA -0.504 58.511 59.018 -0.005 0.000 1.725 8 C CB 0.923 28.660 27.740 -0.004 0.000 2.156 8 C HN -0.333 7.771 8.230 -0.011 0.120 0.638 9 T N -0.481 114.068 114.554 -0.008 0.000 6.974 9 T HA -0.402 3.943 4.350 -0.008 0.000 0.287 9 T C -1.448 173.246 174.700 -0.010 0.000 2.146 9 T CA 1.609 63.704 62.100 -0.008 0.000 3.451 9 T CB -0.469 68.396 68.868 -0.006 0.000 1.630 9 T HN -0.235 7.937 8.240 -0.009 0.063 1.173 10 S N -4.502 111.192 115.700 -0.010 0.000 3.587 10 S HA -0.404 4.061 4.470 -0.009 0.000 0.337 10 S C -0.665 173.928 174.600 -0.012 0.000 1.119 10 S CA 1.540 59.734 58.200 -0.011 0.000 0.976 10 S CB -0.704 62.489 63.200 -0.012 0.000 0.922 10 S HN 0.053 8.265 8.310 -0.009 0.092 0.503 11 K N 0.357 120.750 120.400 -0.011 0.000 2.121 11 K HA -0.092 4.216 4.320 -0.019 0.000 0.203 11 K C 1.881 178.472 176.600 -0.014 0.000 1.041 11 K CA 2.313 58.591 56.287 -0.015 0.000 0.969 11 K CB 0.566 33.059 32.500 -0.011 0.000 0.799 11 K HN -0.741 7.481 8.250 -0.009 0.023 0.456 12 K N -1.467 118.929 120.400 -0.007 0.000 2.505 12 K HA -0.106 4.210 4.320 -0.006 0.000 0.192 12 K C -0.008 176.593 176.600 0.000 0.000 1.025 12 K CA 1.697 57.982 56.287 -0.002 0.000 1.086 12 K CB -0.155 32.349 32.500 0.006 0.000 0.840 12 K HN 0.154 8.401 8.250 -0.005 0.000 0.514 13 V N -3.955 115.956 119.914 -0.004 0.000 3.174 13 V HA -0.169 3.956 4.120 0.010 0.000 0.254 13 V C 1.140 177.229 176.094 -0.007 0.000 1.120 13 V CA 1.541 63.841 62.300 0.000 0.000 1.114 13 V CB 0.212 32.034 31.823 -0.001 0.000 0.756 13 V HN -0.227 7.854 8.190 -0.008 0.104 0.467 14 R N -0.258 120.230 120.500 -0.019 0.000 2.119 14 R HA -0.197 4.130 4.340 -0.021 0.000 0.222 14 R C 1.702 177.972 176.300 -0.051 0.000 1.088 14 R CA 2.894 58.976 56.100 -0.031 0.000 0.984 14 R CB -0.807 29.470 30.300 -0.038 0.000 0.884 14 R HN -0.876 7.382 8.270 -0.020 0.000 0.447 15 A N -1.299 121.487 122.820 -0.057 0.000 2.121 15 A HA -0.159 4.095 4.320 -0.110 0.000 0.218 15 A C 1.332 178.825 177.584 -0.151 0.000 1.154 15 A CA 1.960 53.942 52.037 -0.092 0.000 0.679 15 A CB -0.839 18.128 19.000 -0.055 0.000 0.795 15 A HN 0.133 8.259 8.150 -0.042 0.000 0.458 16 A N -1.692 121.084 122.820 -0.074 0.000 1.902 16 A HA -0.213 4.131 4.320 0.041 0.000 0.217 16 A C 0.983 178.498 177.584 -0.116 0.000 1.181 16 A CA 2.469 54.492 52.037 -0.023 0.000 0.623 16 A CB -0.173 18.866 19.000 0.066 0.000 0.818 16 A HN -0.641 7.326 8.150 -0.034 0.163 0.443 17 R N -4.639 115.821 120.500 -0.068 0.000 2.423 17 R HA 0.022 4.474 4.340 0.009 -0.107 0.248 17 R C -1.260 175.032 176.300 -0.014 0.000 1.019 17 R CA -0.656 55.435 56.100 -0.015 0.000 1.119 17 R CB -1.437 28.890 30.300 0.045 0.000 1.176 17 R HN -0.606 7.638 8.270 -0.043 0.000 0.526 18 T N 1.761 116.195 114.554 -0.200 0.000 2.909 18 T HA 0.774 5.339 4.350 0.177 -0.109 0.299 18 T C -2.479 172.048 174.700 -0.287 0.000 1.073 18 T CA -0.121 61.931 62.100 -0.079 0.000 0.999 18 T CB 3.622 72.450 68.868 -0.067 0.000 1.098 18 T HN -0.526 7.285 8.240 -0.367 0.210 0.477 19 L N -2.121 119.076 121.223 -0.043 0.000 2.469 19 L HA 0.980 5.301 4.340 -0.131 -0.059 0.256 19 L C -2.873 174.077 176.870 0.132 0.000 1.006 19 L CA -1.530 53.282 54.840 -0.047 0.000 0.832 19 L CB 3.396 45.410 42.059 -0.076 0.000 1.421 19 L HN 1.112 9.299 8.230 0.148 0.132 0.410 20 L N -0.031 121.257 121.223 0.109 0.000 2.295 20 L HA 0.534 4.934 4.340 -0.080 -0.108 0.285 20 L C -1.696 175.199 176.870 0.041 0.000 1.035 20 L CA -1.681 53.135 54.840 -0.040 0.000 0.806 20 L CB 3.588 45.508 42.059 -0.233 0.000 1.214 20 L HN 1.158 9.323 8.230 0.138 0.148 0.426 21 A N 6.287 129.125 122.820 0.029 0.000 2.301 21 A HA 0.997 5.621 4.320 0.174 -0.199 0.298 21 A C -1.794 175.792 177.584 0.004 0.000 1.185 21 A CA -1.755 50.353 52.037 0.117 0.000 0.830 21 A CB 1.769 20.927 19.000 0.264 0.000 1.112 21 A HN 1.300 9.320 8.150 -0.002 0.128 0.508 22 K N 4.113 124.523 120.400 0.017 0.000 2.263 22 K HA 0.474 4.855 4.320 -0.133 -0.140 0.249 22 K C -0.006 176.594 176.600 0.000 0.000 1.076 22 K CA -2.416 53.812 56.287 -0.098 0.000 0.884 22 K CB 3.982 36.270 32.500 -0.354 0.000 1.394 22 K HN 0.860 9.048 8.250 0.128 0.139 0.476 23 N N -2.498 116.189 118.700 -0.021 0.000 2.778 23 N HA -0.364 4.387 4.740 0.019 0.000 0.249 23 N C -0.635 174.894 175.510 0.031 0.000 1.069 23 N CA 1.309 54.374 53.050 0.025 0.000 0.831 23 N CB -0.576 37.950 38.487 0.066 0.000 1.142 23 N HN 0.498 8.835 8.380 -0.073 0.000 0.573 24 L N -3.783 117.448 121.223 0.013 0.000 2.491 24 L HA -0.021 4.336 4.340 0.029 0.000 0.158 24 L C -0.248 176.635 176.870 0.021 0.000 1.029 24 L CA 1.592 56.440 54.840 0.013 0.000 1.656 24 L CB 0.608 42.658 42.059 -0.015 0.000 2.075 24 L HN -0.644 7.519 8.230 -0.011 0.061 0.484 25 S N -3.367 112.339 115.700 0.011 0.000 2.643 25 S HA 0.049 4.591 4.470 0.120 0.000 0.270 25 S C 0.069 174.701 174.600 0.055 0.000 1.166 25 S CA -0.924 57.319 58.200 0.073 0.000 0.815 25 S CB 2.241 65.487 63.200 0.077 0.000 1.139 25 S HN -0.248 8.050 8.310 -0.019 0.000 0.472 26 F N 1.133 121.078 119.950 -0.008 0.000 2.699 26 F HA -0.025 4.497 4.527 -0.009 0.000 0.298 26 F C 0.696 176.491 175.800 -0.009 0.000 1.154 26 F CA 2.321 60.316 58.000 -0.009 0.000 1.457 26 F CB 0.316 39.312 39.000 -0.008 0.000 1.106 26 F HN 0.477 9.032 8.300 0.426 0.000 0.585 27 N N -1.762 117.017 118.700 0.131 0.000 2.428 27 N HA -0.028 4.758 4.740 0.076 0.000 0.181 27 N C 0.571 176.091 175.510 0.017 0.000 1.028 27 N CA 0.509 53.601 53.050 0.069 0.000 0.877 27 N CB 1.375 39.900 38.487 0.062 0.000 1.064 27 N HN -0.416 7.975 8.380 0.134 0.069 0.434 28 I N -0.400 120.173 120.570 0.004 0.000 3.332 28 I HA -0.272 4.192 4.170 -0.026 -0.310 0.280 28 I C -1.125 174.967 176.117 -0.042 0.000 1.285 28 I CA 1.620 62.906 61.300 -0.024 0.000 1.347 28 I CB 0.701 38.687 38.000 -0.023 0.000 1.353 28 I HN -0.343 8.044 8.210 0.021 -0.165 0.611 29 T N -3.684 110.837 114.554 -0.054 0.000 2.658 29 T HA 0.286 4.602 4.350 -0.057 0.000 0.305 29 T C -0.286 174.376 174.700 -0.063 0.000 1.551 29 T CA -1.462 60.605 62.100 -0.055 0.000 0.985 29 T CB 1.679 70.520 68.868 -0.045 0.000 1.731 29 T HN 0.114 8.455 8.240 -0.064 -0.140 0.486 30 E N 0.594 120.766 120.200 -0.047 0.000 2.171 30 E HA -0.424 3.909 4.350 -0.028 0.000 0.197 30 E C 1.631 178.180 176.600 -0.084 0.000 0.997 30 E CA 4.731 61.104 56.400 -0.045 0.000 0.810 30 E CB -0.569 29.116 29.700 -0.024 0.000 0.738 30 E HN 0.517 8.853 8.360 -0.039 0.000 0.467 31 D N -3.120 117.234 120.400 -0.076 0.000 2.087 31 D HA -0.289 4.304 4.640 -0.078 0.000 0.192 31 D C 2.268 178.489 176.300 -0.132 0.000 0.993 31 D CA 3.673 57.621 54.000 -0.086 0.000 0.828 31 D CB -0.235 40.529 40.800 -0.060 0.000 0.968 31 D HN 0.290 8.601 8.370 -0.060 0.023 0.448 32 E N -0.265 119.856 120.200 -0.133 0.000 2.153 32 E HA -0.294 3.967 4.350 -0.148 0.000 0.194 32 E C 2.778 179.176 176.600 -0.336 0.000 0.988 32 E CA 2.964 59.260 56.400 -0.173 0.000 0.811 32 E CB -0.131 29.497 29.700 -0.119 0.000 0.746 32 E HN -0.497 7.802 8.360 -0.101 0.000 0.466 33 L N -0.895 120.099 121.223 -0.382 0.000 2.109 33 L HA -0.301 3.287 4.340 -1.254 0.000 0.207 33 L C 1.824 178.101 176.870 -0.989 0.000 1.086 33 L CA 3.772 58.110 54.840 -0.837 0.000 0.760 33 L CB -0.220 41.684 42.059 -0.258 0.000 0.910 33 L HN 0.241 8.234 8.230 -0.235 0.097 0.437 34 K N -0.652 119.514 120.400 -0.390 0.000 2.296 34 K HA -0.264 3.980 4.320 -0.127 0.000 0.200 34 K C 2.835 179.316 176.600 -0.197 0.000 1.048 34 K CA 3.164 59.327 56.287 -0.207 0.000 0.966 34 K CB -0.204 32.233 32.500 -0.105 0.000 0.754 34 K HN 0.577 8.455 8.250 -0.270 0.210 0.466 35 E N -0.744 119.316 120.200 -0.234 0.000 2.230 35 E HA -0.138 4.157 4.350 -0.091 0.000 0.192 35 E C 1.935 178.438 176.600 -0.161 0.000 0.987 35 E CA 2.292 58.603 56.400 -0.149 0.000 0.841 35 E CB -0.108 29.517 29.700 -0.123 0.000 0.783 35 E HN 0.177 8.135 8.360 -0.275 0.237 0.481 36 V N -0.544 119.167 119.914 -0.339 0.000 2.446 36 V HA -0.235 3.837 4.120 -0.080 0.000 0.244 36 V C 2.147 178.269 176.094 0.048 0.000 1.039 36 V CA 3.464 65.626 62.300 -0.230 0.000 1.045 36 V CB 0.121 31.675 31.823 -0.448 0.000 0.681 36 V HN 0.006 7.645 8.190 -0.545 0.225 0.459 37 F N -2.513 117.488 119.950 0.085 0.000 2.179 37 F HA 0.098 4.889 4.527 0.246 -0.116 0.292 37 F C 0.793 176.652 175.800 0.098 0.000 1.089 37 F CA -0.774 57.317 58.000 0.151 0.000 1.295 37 F CB 0.152 39.191 39.000 0.064 0.000 1.041 37 F HN -0.015 7.793 8.300 -0.821 0.000 0.487 38 E N -2.705 117.599 120.200 0.174 0.000 2.551 38 E HA -0.329 4.097 4.350 0.040 -0.052 0.251 38 E C -0.763 175.909 176.600 0.121 0.000 1.210 38 E CA 1.612 58.066 56.400 0.091 0.000 0.725 38 E CB -1.456 28.285 29.700 0.068 0.000 1.290 38 E HN -0.320 7.991 8.360 0.091 0.104 0.413 39 D N -4.838 115.659 120.400 0.162 0.000 2.583 39 D HA 0.023 4.740 4.640 0.130 0.000 0.282 39 D C -2.537 173.854 176.300 0.152 0.000 1.485 39 D CA -0.013 54.101 54.000 0.189 0.000 0.834 39 D CB 0.999 41.977 40.800 0.296 0.000 1.258 39 D HN 0.097 8.525 8.370 0.175 0.046 0.470 40 A N -3.127 119.585 122.820 -0.181 0.000 2.344 40 A HA 0.230 4.404 4.320 -0.244 0.000 0.307 40 A C -0.687 176.746 177.584 -0.250 0.000 1.151 40 A CA -1.683 50.025 52.037 -0.549 0.000 0.842 40 A CB 2.527 20.417 19.000 -1.850 0.000 1.350 40 A HN -0.743 7.323 8.150 -0.141 0.000 0.459 41 L N -2.681 118.422 121.223 -0.199 0.000 2.072 41 L HA -0.159 4.143 4.340 -0.063 0.000 0.205 41 L C 0.735 177.543 176.870 -0.103 0.000 1.079 41 L CA 2.181 56.961 54.840 -0.099 0.000 0.752 41 L CB 0.601 42.623 42.059 -0.063 0.000 0.906 41 L HN 0.340 8.250 8.230 -0.221 0.188 0.436 42 E N -7.226 112.892 120.200 -0.137 0.000 2.398 42 E HA 0.109 4.418 4.350 -0.067 0.000 0.280 42 E C -2.787 173.779 176.600 -0.058 0.000 1.122 42 E CA -0.957 55.395 56.400 -0.080 0.000 0.873 42 E CB 2.098 31.768 29.700 -0.051 0.000 1.294 42 E HN -0.565 7.675 8.360 -0.200 0.000 0.435 43 I N -0.246 120.328 120.570 0.007 0.000 2.646 43 I HA 0.472 4.804 4.170 0.089 -0.109 0.299 43 I C -0.522 175.642 176.117 0.078 0.000 1.036 43 I CA -1.470 59.880 61.300 0.083 0.000 1.074 43 I CB 3.751 41.853 38.000 0.171 0.000 1.258 43 I HN 0.360 8.571 8.210 0.001 0.000 0.430 44 R N 3.950 124.527 120.500 0.128 0.000 2.856 44 R HA 0.300 4.643 4.340 0.067 0.038 0.258 44 R C -1.939 174.420 176.300 0.098 0.000 1.066 44 R CA -2.437 53.733 56.100 0.115 0.000 1.045 44 R CB 2.809 33.216 30.300 0.179 0.000 1.178 44 R HN 0.879 9.086 8.270 0.183 0.173 0.499 45 L N -0.292 120.964 121.223 0.056 0.000 2.332 45 L HA 0.284 4.696 4.340 -0.004 -0.075 0.269 45 L C -0.980 175.884 176.870 -0.010 0.000 1.016 45 L CA -1.265 53.578 54.840 0.004 0.000 0.809 45 L CB 2.770 44.815 42.059 -0.023 0.000 1.280 45 L HN 0.207 8.469 8.230 0.053 0.000 0.447 46 V N 0.942 120.817 119.914 -0.065 0.000 2.789 46 V HA 0.294 4.387 4.120 -0.046 0.000 0.300 46 V C -1.822 174.204 176.094 -0.114 0.000 1.184 46 V CA -0.752 61.499 62.300 -0.081 0.000 0.930 46 V CB 3.421 35.164 31.823 -0.133 0.000 1.041 46 V HN 1.004 9.097 8.190 -0.085 0.046 0.430 47 S N 4.817 120.459 115.700 -0.097 0.000 2.971 47 S HA 0.252 4.710 4.470 -0.140 -0.072 0.320 47 S C -0.997 173.565 174.600 -0.064 0.000 1.111 47 S CA -1.698 56.435 58.200 -0.111 0.000 0.870 47 S CB 2.477 65.597 63.200 -0.133 0.000 1.331 47 S HN -0.147 8.122 8.310 -0.069 0.000 0.635 48 Q N -0.657 119.120 119.800 -0.038 0.000 2.247 48 Q HA 0.091 4.420 4.340 -0.018 0.000 0.184 48 Q C 1.732 177.729 176.000 -0.005 0.000 1.067 48 Q CA 0.014 55.810 55.803 -0.011 0.000 1.115 48 Q CB 0.521 29.269 28.738 0.017 0.000 1.147 48 Q HN 0.414 8.545 8.270 -0.039 0.115 0.599 49 D N -0.714 119.688 120.400 0.004 0.000 2.254 49 D HA -0.250 4.392 4.640 0.003 0.000 0.201 49 D C 0.241 176.546 176.300 0.008 0.000 0.998 49 D CA 2.058 56.062 54.000 0.006 0.000 0.885 49 D CB -0.034 40.771 40.800 0.009 0.000 0.915 49 D HN 0.295 8.669 8.370 0.006 0.000 0.460 50 G N -4.397 104.411 108.800 0.014 0.000 4.918 50 G HA2 -0.076 3.890 3.960 0.009 0.000 0.220 50 G HA3 -0.076 3.896 3.960 0.020 0.000 0.220 50 G C -2.056 172.866 174.900 0.037 0.000 2.090 50 G CA -0.114 44.997 45.100 0.018 0.000 0.632 50 G HN -0.301 7.954 8.290 0.018 0.046 0.234 51 K N 0.147 120.569 120.400 0.036 0.000 2.575 51 K HA 0.041 4.436 4.320 0.125 0.000 0.271 51 K C -1.620 174.989 176.600 0.014 0.000 1.013 51 K CA -0.174 56.172 56.287 0.099 0.000 0.939 51 K CB 2.079 34.668 32.500 0.149 0.000 1.328 51 K HN -0.591 7.664 8.250 0.008 0.000 0.450 52 S N 4.583 120.172 115.700 -0.186 0.000 2.810 52 S HA -0.236 3.975 4.470 -0.432 0.000 0.329 52 S C -0.347 173.918 174.600 -0.559 0.000 1.231 52 S CA 2.447 60.242 58.200 -0.676 0.000 1.042 52 S CB 0.241 62.476 63.200 -1.608 0.000 0.756 52 S HN 0.747 9.009 8.310 -0.081 0.000 0.504 53 K N 7.119 127.332 120.400 -0.313 0.000 2.391 53 K HA 0.167 4.503 4.320 0.026 0.000 0.197 53 K C 0.043 176.570 176.600 -0.123 0.000 1.087 53 K CA -1.793 54.428 56.287 -0.111 0.000 1.012 53 K CB 1.023 33.478 32.500 -0.074 0.000 0.925 53 K HN 0.491 8.564 8.250 -0.294 0.000 0.547 54 G N -0.897 107.778 108.800 -0.207 0.000 2.145 54 G HA2 -0.215 3.649 3.960 -0.160 0.000 0.176 54 G HA3 -0.215 3.700 3.960 -0.076 0.000 0.176 54 G C -1.181 173.649 174.900 -0.115 0.000 1.013 54 G CA -0.093 44.926 45.100 -0.136 0.000 0.689 54 G HN -0.457 7.663 8.290 -0.282 0.000 0.506 55 I N -0.970 119.516 120.570 -0.140 0.000 2.750 55 I HA 1.009 5.260 4.170 -0.149 -0.171 0.308 55 I C -2.058 173.985 176.117 -0.123 0.000 1.016 55 I CA -3.379 57.829 61.300 -0.152 0.000 1.098 55 I CB 2.665 40.550 38.000 -0.192 0.000 1.279 55 I HN -0.118 7.997 8.210 -0.158 0.000 0.454 56 A N 1.531 124.279 122.820 -0.120 0.000 2.577 56 A HA 0.300 4.574 4.320 -0.034 0.026 0.297 56 A C -3.026 174.533 177.584 -0.041 0.000 1.060 56 A CA -0.432 51.581 52.037 -0.041 0.000 0.697 56 A CB 3.298 22.321 19.000 0.038 0.000 1.281 56 A HN 0.628 8.685 8.150 -0.155 0.000 0.402 57 Y N 0.107 120.424 120.300 0.028 0.000 2.354 57 Y HA 0.065 4.629 4.550 0.022 0.000 0.322 57 Y C -0.790 175.134 175.900 0.039 0.000 1.253 57 Y CA 0.446 58.559 58.100 0.023 0.000 1.272 57 Y CB 2.522 40.981 38.460 -0.000 0.000 1.255 57 Y HN -0.646 7.599 8.280 0.184 0.145 0.500 58 I N -0.096 120.653 120.570 0.298 0.000 2.571 58 I HA 0.297 4.645 4.170 0.070 -0.136 0.286 58 I C -2.178 173.996 176.117 0.094 0.000 1.134 58 I CA -0.570 60.799 61.300 0.114 0.000 1.052 58 I CB 2.900 40.928 38.000 0.046 0.000 1.237 58 I HN 0.843 9.315 8.210 0.435 0.000 0.435 59 E N 4.443 124.623 120.200 -0.033 0.000 2.114 59 E HA 0.439 4.933 4.350 0.103 -0.081 0.266 59 E C -0.831 175.735 176.600 -0.056 0.000 0.896 59 E CA -2.157 54.250 56.400 0.011 0.000 0.750 59 E CB 1.054 30.728 29.700 -0.043 0.000 1.121 59 E HN 0.546 8.854 8.360 -0.087 0.000 0.413 60 F N 4.609 124.524 119.950 -0.059 0.000 2.291 60 F HA 0.055 4.554 4.527 -0.002 0.027 0.305 60 F C 0.274 176.064 175.800 -0.017 0.000 1.171 60 F CA -0.161 57.825 58.000 -0.025 0.000 1.090 60 F CB 1.210 40.193 39.000 -0.028 0.000 1.436 60 F HN 0.887 9.443 8.300 0.592 0.099 0.509 61 K N -1.029 119.488 120.400 0.195 0.000 2.366 61 K HA -0.208 4.150 4.320 0.063 0.000 0.198 61 K C -1.160 175.499 176.600 0.097 0.000 1.044 61 K CA 1.321 57.669 56.287 0.102 0.000 0.973 61 K CB 0.660 33.211 32.500 0.085 0.000 0.767 61 K HN 0.420 8.823 8.250 0.256 0.000 0.475 62 S N -5.404 110.374 115.700 0.130 0.000 2.587 62 S HA 0.129 4.636 4.470 0.062 0.000 0.269 62 S C -0.952 173.693 174.600 0.075 0.000 1.154 62 S CA -1.079 57.169 58.200 0.081 0.000 0.824 62 S CB 3.191 66.428 63.200 0.062 0.000 1.118 62 S HN -0.880 7.509 8.310 0.203 0.042 0.462 63 E N 3.553 123.792 120.200 0.065 0.000 2.097 63 E HA -0.385 4.245 4.350 0.153 -0.189 0.196 63 E C 1.703 178.333 176.600 0.051 0.000 1.000 63 E CA 4.166 60.630 56.400 0.107 0.000 0.804 63 E CB 0.200 29.968 29.700 0.113 0.000 0.740 63 E HN 0.568 8.962 8.360 0.056 0.000 0.454 64 A N -2.864 119.967 122.820 0.019 0.000 1.972 64 A HA -0.206 4.092 4.320 -0.035 0.000 0.219 64 A C 2.330 179.892 177.584 -0.037 0.000 1.169 64 A CA 2.991 55.020 52.037 -0.014 0.000 0.635 64 A CB -1.245 17.756 19.000 0.002 0.000 0.810 64 A HN 0.425 8.590 8.150 0.030 0.003 0.446 65 D N 0.238 120.636 120.400 -0.004 0.000 2.085 65 D HA -0.254 4.422 4.640 0.060 0.000 0.199 65 D C 2.187 178.264 176.300 -0.372 0.000 0.981 65 D CA 3.288 57.305 54.000 0.029 0.000 0.834 65 D CB -0.339 40.598 40.800 0.229 0.000 0.992 65 D HN -0.515 7.748 8.370 0.033 0.127 0.457 66 A N -0.497 121.922 122.820 -0.669 0.000 1.972 66 A HA -0.318 1.153 4.320 -4.749 0.000 0.219 66 A C 1.841 179.010 177.584 -0.693 0.000 1.169 66 A CA 3.235 54.237 52.037 -1.724 0.000 0.635 66 A CB -0.444 18.138 19.000 -0.696 0.000 0.810 66 A HN 0.217 8.247 8.150 -0.200 0.000 0.446 67 E N -1.446 118.611 120.200 -0.238 0.000 2.051 67 E HA -0.326 3.913 4.350 -0.185 0.000 0.189 67 E C 1.921 178.405 176.600 -0.193 0.000 0.979 67 E CA 3.037 59.327 56.400 -0.184 0.000 0.803 67 E CB 0.044 29.641 29.700 -0.171 0.000 0.761 67 E HN 0.489 8.538 8.360 -0.171 0.208 0.451 68 K N -0.409 119.899 120.400 -0.154 0.000 2.103 68 K HA -0.318 3.959 4.320 -0.072 0.000 0.207 68 K C 2.436 178.993 176.600 -0.072 0.000 1.048 68 K CA 2.779 59.015 56.287 -0.086 0.000 0.930 68 K CB -0.548 31.929 32.500 -0.039 0.000 0.716 68 K HN 0.203 8.231 8.250 -0.145 0.134 0.444 69 N N -0.615 118.008 118.700 -0.128 0.000 2.148 69 N HA -0.238 4.559 4.740 0.095 0.000 0.186 69 N C 1.782 177.259 175.510 -0.055 0.000 1.031 69 N CA 3.819 56.861 53.050 -0.013 0.000 0.848 69 N CB 0.527 39.072 38.487 0.097 0.000 1.005 69 N HN -0.072 8.149 8.380 -0.251 0.008 0.427 70 L N -0.512 120.579 121.223 -0.219 0.000 2.129 70 L HA -0.329 3.961 4.340 -0.082 0.000 0.212 70 L C 0.513 177.350 176.870 -0.054 0.000 1.087 70 L CA 3.027 57.794 54.840 -0.121 0.000 0.757 70 L CB 0.136 42.120 42.059 -0.124 0.000 0.896 70 L HN -0.015 7.844 8.230 -0.427 0.115 0.434 71 E N -2.871 117.285 120.200 -0.074 0.000 2.079 71 E HA -0.213 4.108 4.350 -0.049 0.000 0.191 71 E C 1.574 178.168 176.600 -0.011 0.000 0.961 71 E CA 1.880 58.249 56.400 -0.052 0.000 0.823 71 E CB 0.192 29.842 29.700 -0.082 0.000 0.789 71 E HN -0.254 8.019 8.360 -0.106 0.023 0.459 72 E N -0.842 119.357 120.200 -0.001 0.000 2.171 72 E HA -0.254 4.105 4.350 0.016 0.000 0.197 72 E C 1.228 177.862 176.600 0.056 0.000 0.997 72 E CA 2.528 58.944 56.400 0.027 0.000 0.810 72 E CB -0.026 29.698 29.700 0.040 0.000 0.738 72 E HN 0.140 8.366 8.360 -0.020 0.121 0.467 73 K N -4.807 115.642 120.400 0.083 0.000 2.313 73 K HA 0.164 4.543 4.320 0.098 0.000 0.215 73 K C -0.049 176.612 176.600 0.102 0.000 1.109 73 K CA -0.066 56.292 56.287 0.118 0.000 0.895 73 K CB 1.582 34.210 32.500 0.213 0.000 1.234 73 K HN -0.130 8.137 8.250 0.075 0.028 0.463 74 Q N -0.058 119.807 119.800 0.108 0.000 2.374 74 Q HA -0.425 3.983 4.340 0.097 -0.010 0.336 74 Q C 0.268 176.327 176.000 0.098 0.000 1.257 74 Q CA 1.300 57.155 55.803 0.087 0.000 1.007 74 Q CB -1.595 27.164 28.738 0.036 0.000 1.106 74 Q HN -0.308 8.033 8.270 0.118 0.000 0.297 75 G N 2.714 111.594 108.800 0.134 0.000 3.400 75 G HA2 -0.459 3.702 3.960 0.117 0.000 0.209 75 G HA3 -0.459 3.552 3.960 0.085 0.000 0.209 75 G C -0.938 174.024 174.900 0.104 0.000 1.411 75 G CA 0.074 45.240 45.100 0.110 0.000 0.917 75 G HN 0.640 9.037 8.290 0.178 0.000 0.570 76 A N 0.031 122.906 122.820 0.092 0.000 2.829 76 A HA -0.412 3.948 4.320 0.067 0.000 0.267 76 A C -1.452 176.161 177.584 0.049 0.000 1.370 76 A CA 0.702 52.782 52.037 0.073 0.000 0.900 76 A CB -1.403 17.651 19.000 0.089 0.000 1.044 76 A HN -0.395 7.753 8.150 0.087 0.055 0.691 77 E N -3.253 116.976 120.200 0.048 0.000 2.055 77 E HA -0.381 3.992 4.350 0.038 0.000 0.251 77 E C -1.201 175.415 176.600 0.027 0.000 1.718 77 E CA 1.127 57.548 56.400 0.036 0.000 0.881 77 E CB -1.321 28.397 29.700 0.029 0.000 0.890 77 E HN 0.063 8.389 8.360 0.056 0.068 0.319 78 I N 2.382 122.968 120.570 0.027 0.000 3.074 78 I HA 0.227 4.403 4.170 0.010 0.000 0.310 78 I C -0.391 175.737 176.117 0.018 0.000 1.153 78 I CA -1.473 59.835 61.300 0.014 0.000 0.993 78 I CB 3.535 41.537 38.000 0.003 0.000 1.237 78 I HN 0.187 8.295 8.210 0.034 0.123 0.443 79 D N 1.388 121.796 120.400 0.014 0.000 2.737 79 D HA -0.410 4.242 4.640 0.019 0.000 0.233 79 D C 0.123 176.439 176.300 0.026 0.000 1.155 79 D CA 1.746 55.758 54.000 0.021 0.000 0.667 79 D CB -0.236 40.580 40.800 0.026 0.000 1.060 79 D HN 0.653 9.028 8.370 0.007 0.000 0.427 80 G N -6.913 101.900 108.800 0.022 0.000 2.166 80 G HA2 -0.388 3.584 3.960 0.020 0.000 0.260 80 G HA3 -0.388 3.585 3.960 0.022 0.000 0.260 80 G C -0.877 174.040 174.900 0.028 0.000 0.986 80 G CA 0.397 45.511 45.100 0.023 0.000 0.683 80 G HN 0.418 8.700 8.290 0.019 0.019 0.527 81 R N -1.709 118.810 120.500 0.032 0.000 2.535 81 R HA 0.181 4.543 4.340 0.036 0.000 0.274 81 R C -1.294 175.033 176.300 0.044 0.000 1.090 81 R CA -1.851 54.272 56.100 0.038 0.000 0.930 81 R CB 3.354 33.679 30.300 0.041 0.000 1.223 81 R HN 0.639 8.703 8.270 0.030 0.224 0.441 82 S N 4.460 120.190 115.700 0.050 0.000 2.505 82 S HA -0.074 4.592 4.470 0.060 -0.161 0.276 82 S C -0.337 174.312 174.600 0.083 0.000 1.274 82 S CA 0.358 58.595 58.200 0.063 0.000 1.053 82 S CB 0.447 63.684 63.200 0.061 0.000 0.919 82 S HN 0.433 8.772 8.310 0.047 0.000 0.490 83 V N 7.059 127.033 119.914 0.100 0.000 2.450 83 V HA -0.278 4.034 4.120 0.105 -0.128 0.281 83 V C -0.133 176.061 176.094 0.166 0.000 1.019 83 V CA 1.283 63.663 62.300 0.133 0.000 1.062 83 V CB -0.410 31.517 31.823 0.174 0.000 0.979 83 V HN 0.789 8.972 8.190 0.094 0.063 0.477 84 S N 7.671 123.471 115.700 0.166 0.000 2.565 84 S HA 0.058 4.639 4.470 0.185 0.000 0.276 84 S C -0.710 174.063 174.600 0.289 0.000 1.326 84 S CA 1.201 59.540 58.200 0.232 0.000 1.045 84 S CB 0.984 64.372 63.200 0.313 0.000 0.918 84 S HN 0.849 9.118 8.310 0.133 0.121 0.505 85 L N 4.293 125.659 121.223 0.238 0.000 2.280 85 L HA 0.228 4.784 4.340 0.205 -0.093 0.287 85 L C -0.688 176.308 176.870 0.210 0.000 1.023 85 L CA -0.860 54.099 54.840 0.198 0.000 0.819 85 L CB -0.326 41.780 42.059 0.079 0.000 1.212 85 L HN 0.395 8.999 8.230 0.159 -0.279 0.420 86 Y N 4.910 125.231 120.300 0.034 0.000 2.587 86 Y HA 0.184 4.770 4.550 0.060 0.000 0.328 86 Y C -0.718 175.238 175.900 0.092 0.000 0.980 86 Y CA -1.665 56.464 58.100 0.048 0.000 1.272 86 Y CB 0.082 38.540 38.460 -0.004 0.000 1.094 86 Y HN 1.258 9.629 8.280 0.368 0.129 0.503 87 Y N 6.432 126.736 120.300 0.007 0.000 2.117 87 Y HA -0.312 4.243 4.550 0.008 0.000 0.380 87 Y C 0.594 176.539 175.900 0.074 0.000 1.241 87 Y CA 2.905 61.012 58.100 0.010 0.000 1.732 87 Y CB 0.718 39.147 38.460 -0.052 0.000 1.453 87 Y HN 0.301 8.707 8.280 0.210 0.000 0.740 88 T N -3.630 110.901 114.554 -0.038 0.000 4.824 88 T HA 0.071 4.490 4.350 0.115 0.000 0.323 88 T C -1.369 173.333 174.700 0.002 0.000 0.887 88 T CA -0.051 62.074 62.100 0.041 0.000 0.781 88 T CB 0.460 69.373 68.868 0.076 0.000 0.884 88 T HN 0.250 8.254 8.240 -0.394 0.000 0.399 89 G N -1.123 107.726 108.800 0.080 0.000 3.192 89 G HA2 0.161 4.134 3.960 0.021 0.000 0.239 89 G HA3 0.161 4.197 3.960 0.126 0.000 0.239 89 G C -1.084 173.887 174.900 0.118 0.000 1.084 89 G CA -0.664 44.488 45.100 0.087 0.000 0.784 89 G HN 0.188 8.646 8.290 0.280 0.000 0.540 90 E N -4.776 115.504 120.200 0.134 0.000 2.925 90 E HA 0.033 4.419 4.350 0.060 0.000 0.109 90 E C -1.895 174.748 176.600 0.072 0.000 0.832 90 E CA 0.041 56.490 56.400 0.083 0.000 1.502 90 E CB -0.856 28.886 29.700 0.071 0.000 0.930 90 E HN -0.526 7.882 8.360 0.172 0.056 0.374 91 K N 0.307 120.760 120.400 0.088 0.000 2.642 91 K HA 0.097 4.443 4.320 0.043 0.000 0.214 91 K C 0.183 176.826 176.600 0.071 0.000 1.451 91 K CA 0.265 56.592 56.287 0.067 0.000 0.917 91 K CB 0.665 33.212 32.500 0.077 0.000 1.779 91 K HN -0.310 8.004 8.250 0.106 0.000 0.447 92 G N 0.081 108.937 108.800 0.094 0.000 2.855 92 G HA2 -0.167 3.853 3.960 0.100 0.000 0.248 92 G HA3 -0.167 3.859 3.960 0.109 0.000 0.248 92 G C -0.807 174.135 174.900 0.069 0.000 1.243 92 G CA 0.351 45.508 45.100 0.095 0.000 0.881 92 G HN -0.135 8.223 8.290 0.114 0.000 0.598 93 G N -1.822 107.016 108.800 0.063 0.000 2.269 93 G HA2 0.029 4.015 3.960 0.044 0.000 0.297 93 G HA3 0.029 4.013 3.960 0.041 0.000 0.297 93 G C -1.302 173.623 174.900 0.042 0.000 1.340 93 G CA -0.087 45.041 45.100 0.047 0.000 1.240 93 G HN -0.353 7.978 8.290 0.069 0.000 0.596 94 T N 4.292 118.869 114.554 0.039 0.000 3.160 94 T HA 0.205 4.573 4.350 0.031 0.000 0.346 94 T C -0.632 174.084 174.700 0.027 0.000 1.027 94 T CA 0.136 62.257 62.100 0.034 0.000 1.287 94 T CB 1.135 70.028 68.868 0.042 0.000 0.997 94 T HN -0.009 8.254 8.240 0.039 0.000 0.518 95 R N 2.491 123.005 120.500 0.022 0.000 2.955 95 R HA -0.082 4.267 4.340 0.016 0.000 0.334 95 R C -0.249 176.061 176.300 0.016 0.000 0.778 95 R CA 0.518 56.628 56.100 0.017 0.000 1.110 95 R CB -0.079 30.229 30.300 0.014 0.000 0.889 95 R HN 0.167 8.450 8.270 0.022 0.000 0.396 96 G N 0.000 108.808 108.800 0.014 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 96 G CA 0.000 45.107 45.100 0.012 0.000 0.502 96 G HN 0.000 8.298 8.290 0.013 0.000 0.925