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 2jnj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMVNVLKG VLIECDPAMK QFLLYLDESN ALGKKFIIQD IDDTHVFVIA DATA SEQUENCE ELVNVLQERV GELMDQNAFS LTQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.981 3.960 0.036 0.000 0.000 1 G C 0.000 174.943 174.900 0.071 0.000 0.000 1 G CA 0.000 45.124 45.100 0.039 0.000 0.000 2 S N -1.075 114.673 115.700 0.079 0.000 2.745 2 S HA 0.783 5.331 4.470 0.131 0.000 0.306 2 S C -1.496 173.212 174.600 0.180 0.000 1.137 2 S CA -0.524 57.734 58.200 0.097 0.000 0.900 2 S CB 1.443 64.653 63.200 0.016 0.000 1.176 2 S HN 0.851 9.197 8.310 0.060 0.000 0.520 3 H N -1.707 117.354 119.070 -0.015 0.000 3.024 3 H HA 0.178 4.724 4.556 -0.016 0.000 0.324 3 H C -1.967 173.348 175.328 -0.022 0.000 1.347 3 H CA -0.625 55.413 56.048 -0.017 0.000 1.182 3 H CB 1.177 30.929 29.762 -0.017 0.000 1.889 3 H HN 0.031 8.257 8.280 -0.089 0.000 0.528 4 M N 1.563 121.148 119.600 -0.025 0.000 2.318 4 M HA 0.242 4.627 4.480 -0.159 0.000 0.347 4 M C -0.839 175.408 176.300 -0.087 0.000 1.175 4 M CA -0.454 54.789 55.300 -0.095 0.000 1.075 4 M CB 1.265 33.837 32.600 -0.046 0.000 1.614 4 M HN -0.043 8.296 8.290 0.081 0.000 0.456 5 V N 3.084 122.920 119.914 -0.130 0.000 2.380 5 V HA 0.142 4.238 4.120 -0.040 0.000 0.286 5 V C -1.497 174.545 176.094 -0.087 0.000 1.015 5 V CA -0.134 62.114 62.300 -0.088 0.000 0.834 5 V CB 0.025 31.787 31.823 -0.103 0.000 1.009 5 V HN 0.256 8.355 8.190 -0.152 0.000 0.428 6 N N 7.343 125.992 118.700 -0.085 0.000 2.519 6 N HA 0.214 4.889 4.740 -0.107 0.000 0.286 6 N C -1.759 173.671 175.510 -0.133 0.000 1.079 6 N CA 0.261 53.243 53.050 -0.114 0.000 0.878 6 N CB 1.519 39.925 38.487 -0.134 0.000 1.375 6 N HN 0.387 8.725 8.380 -0.070 0.000 0.514 7 V N 3.193 123.032 119.914 -0.125 0.000 2.448 7 V HA 0.221 4.250 4.120 -0.151 0.000 0.295 7 V C -0.405 175.596 176.094 -0.154 0.000 1.025 7 V CA 0.081 62.304 62.300 -0.127 0.000 0.859 7 V CB 0.643 32.421 31.823 -0.075 0.000 0.988 7 V HN 0.005 8.131 8.190 -0.107 0.000 0.431 8 L N 6.073 127.169 121.223 -0.213 0.000 2.540 8 L HA 0.461 4.723 4.340 -0.129 0.000 0.256 8 L C -2.061 174.748 176.870 -0.102 0.000 1.001 8 L CA -0.618 54.080 54.840 -0.237 0.000 0.843 8 L CB 3.223 44.954 42.059 -0.547 0.000 1.436 8 L HN -0.004 8.098 8.230 -0.212 0.000 0.410 9 K N 1.891 122.348 120.400 0.095 0.000 2.270 9 K HA 0.369 4.824 4.320 0.225 0.000 0.255 9 K C -1.364 175.516 176.600 0.467 0.000 0.936 9 K CA -0.851 55.580 56.287 0.240 0.000 0.809 9 K CB 1.625 34.201 32.500 0.126 0.000 1.131 9 K HN 0.196 8.499 8.250 0.088 0.000 0.427 10 G N 0.756 109.797 108.800 0.402 0.000 2.439 10 G HA2 0.037 4.015 3.960 0.030 0.000 0.186 10 G HA3 0.037 3.960 3.960 -0.061 0.000 0.186 10 G C -2.192 172.596 174.900 -0.187 0.000 1.260 10 G CA -0.184 44.950 45.100 0.056 0.000 1.020 10 G HN -0.168 8.323 8.290 0.336 0.000 0.470 11 V N 3.285 122.843 119.914 -0.595 0.000 2.417 11 V HA 0.264 4.262 4.120 -0.204 0.000 0.291 11 V C -1.769 173.956 176.094 -0.615 0.000 1.024 11 V CA -0.882 61.166 62.300 -0.419 0.000 0.861 11 V CB 2.244 33.915 31.823 -0.254 0.000 0.985 11 V HN 0.528 8.092 8.190 -0.862 0.109 0.436 12 L N 8.024 129.125 121.223 -0.203 0.000 2.289 12 L HA 0.535 5.025 4.340 0.066 -0.111 0.285 12 L C -1.101 175.787 176.870 0.031 0.000 1.049 12 L CA -0.621 54.232 54.840 0.022 0.000 0.804 12 L CB 1.509 43.678 42.059 0.184 0.000 1.195 12 L HN 0.264 8.440 8.230 -0.090 0.000 0.428 13 I N 5.812 126.426 120.570 0.074 0.000 2.530 13 I HA 0.338 4.535 4.170 0.046 0.000 0.297 13 I C -1.671 174.526 176.117 0.133 0.000 1.011 13 I CA -1.825 59.514 61.300 0.065 0.000 1.107 13 I CB 2.020 40.029 38.000 0.014 0.000 1.285 13 I HN 0.973 9.248 8.210 0.109 0.000 0.436 14 E N 6.104 126.352 120.200 0.080 0.000 2.244 14 E HA 0.179 4.408 4.350 -0.201 0.000 0.260 14 E C -1.942 174.623 176.600 -0.058 0.000 0.884 14 E CA -0.462 55.923 56.400 -0.025 0.000 0.777 14 E CB 1.885 31.654 29.700 0.114 0.000 1.197 14 E HN 0.294 8.692 8.360 0.064 0.000 0.416 15 C N 6.852 126.084 119.300 -0.113 0.000 3.320 15 C HA 0.253 4.683 4.460 -0.049 0.000 0.335 15 C C -2.139 172.796 174.990 -0.092 0.000 1.430 15 C CA -1.351 57.627 59.018 -0.067 0.000 1.271 15 C CB 2.660 30.387 27.740 -0.023 0.000 1.609 15 C HN 0.501 8.627 8.230 -0.173 0.000 0.457 16 D N 0.546 120.915 120.400 -0.052 0.000 2.423 16 D HA 0.012 4.612 4.640 -0.067 0.000 0.238 16 D C -1.171 175.103 176.300 -0.043 0.000 1.142 16 D CA -0.369 53.603 54.000 -0.046 0.000 0.884 16 D CB 0.156 40.945 40.800 -0.019 0.000 1.199 16 D HN -0.082 8.270 8.370 -0.029 0.000 0.438 17 P HA -0.115 4.267 4.420 -0.063 0.000 0.234 17 P C -0.319 176.967 177.300 -0.023 0.000 1.162 17 P CA 1.439 64.513 63.100 -0.043 0.000 0.759 17 P CB -0.403 31.277 31.700 -0.033 0.000 0.813 18 A N -1.032 121.791 122.820 0.005 0.000 1.902 18 A HA -0.279 4.070 4.320 0.048 0.000 0.217 18 A C 1.753 179.387 177.584 0.084 0.000 1.181 18 A CA 3.152 55.221 52.037 0.053 0.000 0.623 18 A CB -0.696 18.347 19.000 0.071 0.000 0.818 18 A HN -0.488 7.745 8.150 0.003 -0.081 0.443 19 M N -3.584 116.032 119.600 0.026 0.000 2.175 19 M HA -0.328 4.201 4.480 0.082 0.000 0.264 19 M C 1.692 177.676 176.300 -0.527 0.000 1.063 19 M CA 3.784 58.989 55.300 -0.158 0.000 1.119 19 M CB -0.436 32.115 32.600 -0.081 0.000 1.377 19 M HN -0.549 7.747 8.290 0.020 0.006 0.415 20 K N -0.112 120.145 120.400 -0.238 0.000 2.057 20 K HA -0.355 3.831 4.320 -0.223 0.000 0.206 20 K C 2.557 179.064 176.600 -0.154 0.000 1.050 20 K CA 3.076 59.250 56.287 -0.189 0.000 0.935 20 K CB -0.561 31.885 32.500 -0.090 0.000 0.715 20 K HN -0.043 7.979 8.250 -0.134 0.147 0.439 21 Q N -2.314 117.439 119.800 -0.078 0.000 2.084 21 Q HA -0.271 4.078 4.340 0.015 0.000 0.202 21 Q C 2.766 178.813 176.000 0.079 0.000 0.978 21 Q CA 2.820 58.629 55.803 0.009 0.000 0.844 21 Q CB -0.266 28.493 28.738 0.034 0.000 0.898 21 Q HN -0.187 8.045 8.270 -0.063 0.000 0.426 22 F N -0.658 119.336 119.950 0.072 0.000 2.186 22 F HA -0.186 4.412 4.527 0.118 0.000 0.299 22 F C 1.531 177.448 175.800 0.194 0.000 1.090 22 F CA 1.937 60.004 58.000 0.112 0.000 1.307 22 F CB -0.899 38.139 39.000 0.062 0.000 1.019 22 F HN -0.549 7.793 8.300 0.070 0.000 0.489 23 L N 0.864 121.851 121.223 -0.393 0.000 2.046 23 L HA -0.344 4.026 4.340 0.049 0.000 0.208 23 L C 1.671 178.614 176.870 0.122 0.000 1.077 23 L CA 3.440 58.192 54.840 -0.147 0.000 0.747 23 L CB -0.426 41.440 42.059 -0.321 0.000 0.896 23 L HN -0.109 7.554 8.230 -0.819 0.075 0.432 24 L N -2.773 118.480 121.223 0.050 0.000 2.093 24 L HA -0.277 4.060 4.340 -0.005 0.000 0.208 24 L C 1.504 178.444 176.870 0.116 0.000 1.085 24 L CA 3.625 58.496 54.840 0.051 0.000 0.755 24 L CB -1.714 40.363 42.059 0.029 0.000 0.904 24 L HN 0.267 8.393 8.230 -0.008 0.100 0.435 25 Y N 0.170 120.513 120.300 0.072 0.000 2.242 25 Y HA -0.403 4.183 4.550 0.060 0.000 0.291 25 Y C 0.969 176.946 175.900 0.129 0.000 1.137 25 Y CA 3.959 62.114 58.100 0.091 0.000 1.181 25 Y CB 0.205 38.730 38.460 0.109 0.000 0.989 25 Y HN -0.627 7.835 8.280 0.302 0.000 0.527 26 L N -0.727 120.641 121.223 0.242 0.000 2.109 26 L HA -0.326 4.040 4.340 0.044 0.000 0.207 26 L C 1.686 178.728 176.870 0.287 0.000 1.086 26 L CA 2.470 57.460 54.840 0.250 0.000 0.760 26 L CB -0.398 41.912 42.059 0.418 0.000 0.910 26 L HN 0.227 8.497 8.230 0.388 0.193 0.437 27 D N -0.118 120.401 120.400 0.197 0.000 2.097 27 D HA -0.350 3.956 4.640 -0.557 0.000 0.195 27 D C 2.055 178.264 176.300 -0.152 0.000 0.989 27 D CA 3.685 57.543 54.000 -0.237 0.000 0.827 27 D CB 0.078 40.657 40.800 -0.367 0.000 0.966 27 D HN 0.294 8.624 8.370 0.239 0.184 0.456 28 E N -1.043 119.091 120.200 -0.110 0.000 2.085 28 E HA -0.229 4.060 4.350 -0.101 0.000 0.194 28 E C 1.697 178.204 176.600 -0.155 0.000 0.994 28 E CA 2.238 58.565 56.400 -0.122 0.000 0.801 28 E CB -0.090 29.546 29.700 -0.107 0.000 0.743 28 E HN 0.068 8.273 8.360 -0.070 0.114 0.453 29 S N -2.344 113.223 115.700 -0.222 0.000 2.428 29 S HA -0.122 4.225 4.470 -0.205 0.000 0.230 29 S C -0.109 174.441 174.600 -0.082 0.000 1.014 29 S CA 1.953 60.029 58.200 -0.207 0.000 0.957 29 S CB 0.631 63.639 63.200 -0.319 0.000 0.784 29 S HN 0.006 7.972 8.310 -0.253 0.192 0.499 30 N N -0.390 118.287 118.700 -0.038 0.000 2.747 30 N HA -0.394 4.353 4.740 0.012 0.000 0.249 30 N C 0.275 175.794 175.510 0.015 0.000 1.107 30 N CA 0.874 53.920 53.050 -0.006 0.000 0.707 30 N CB -1.255 37.211 38.487 -0.035 0.000 1.054 30 N HN -0.183 7.950 8.380 -0.036 0.226 0.555 31 A N -1.925 120.913 122.820 0.030 0.000 2.070 31 A HA -0.183 4.159 4.320 0.037 0.000 0.220 31 A C -0.059 177.482 177.584 -0.072 0.000 1.159 31 A CA 2.323 54.370 52.037 0.016 0.000 0.656 31 A CB -0.125 18.889 19.000 0.022 0.000 0.800 31 A HN -0.558 7.600 8.150 0.053 0.023 0.453 32 L N -4.796 116.314 121.223 -0.189 0.000 2.667 32 L HA 0.115 3.760 4.340 -1.158 0.000 0.232 32 L C 0.856 177.217 176.870 -0.849 0.000 1.138 32 L CA -0.664 53.748 54.840 -0.714 0.000 0.921 32 L CB -0.005 41.782 42.059 -0.454 0.000 1.180 32 L HN -0.428 7.750 8.230 -0.000 0.051 0.487 33 G N -1.590 107.052 108.800 -0.264 0.000 2.205 33 G HA2 -0.414 3.566 3.960 0.033 0.000 0.269 33 G HA3 -0.414 3.619 3.960 0.122 0.000 0.269 33 G C -0.877 174.010 174.900 -0.023 0.000 0.977 33 G CA 1.243 46.322 45.100 -0.034 0.000 0.652 33 G HN -0.054 7.968 8.290 -0.127 0.193 0.539 34 K N -2.001 118.364 120.400 -0.059 0.000 2.480 34 K HA 0.283 4.598 4.320 -0.008 0.000 0.258 34 K C -1.296 175.279 176.600 -0.042 0.000 0.990 34 K CA -1.682 54.596 56.287 -0.014 0.000 0.857 34 K CB 1.966 34.475 32.500 0.015 0.000 1.384 34 K HN -0.567 7.537 8.250 -0.088 0.094 0.446 35 K N 2.308 122.654 120.400 -0.089 0.000 2.219 35 K HA 0.173 4.227 4.320 -0.444 0.000 0.280 35 K C 0.151 176.655 176.600 -0.160 0.000 1.104 35 K CA -0.892 55.260 56.287 -0.226 0.000 0.925 35 K CB -1.309 31.094 32.500 -0.163 0.000 1.261 35 K HN 0.225 8.446 8.250 -0.050 0.000 0.445 36 F N -0.025 119.895 119.950 -0.050 0.000 2.118 36 F HA -0.098 4.403 4.527 -0.043 0.000 0.293 36 F C 0.168 175.952 175.800 -0.026 0.000 1.102 36 F CA 0.728 58.699 58.000 -0.048 0.000 1.247 36 F CB -0.085 38.874 39.000 -0.069 0.000 1.017 36 F HN -0.614 7.191 8.300 -0.825 0.000 0.475 37 I N 0.245 120.683 120.570 -0.220 0.000 2.406 37 I HA -0.005 4.414 4.170 0.072 -0.207 0.293 37 I C -0.432 175.632 176.117 -0.088 0.000 1.101 37 I CA -0.572 60.685 61.300 -0.071 0.000 1.334 37 I CB -1.030 36.927 38.000 -0.072 0.000 1.421 37 I HN -0.555 7.040 8.210 -1.026 0.000 0.513 38 I N 6.759 127.364 120.570 0.057 0.000 2.296 38 I HA -0.206 3.959 4.170 -0.007 0.000 0.242 38 I C -0.142 175.997 176.117 0.036 0.000 1.087 38 I CA 1.752 63.090 61.300 0.063 0.000 1.393 38 I CB 0.837 38.946 38.000 0.181 0.000 1.093 38 I HN 0.460 8.758 8.210 0.147 0.000 0.421 39 Q N -1.852 118.001 119.800 0.088 0.000 2.315 39 Q HA 0.182 4.524 4.340 0.004 0.000 0.273 39 Q C -1.932 174.109 176.000 0.069 0.000 1.053 39 Q CA -1.693 54.131 55.803 0.036 0.000 0.817 39 Q CB 3.076 31.800 28.738 -0.023 0.000 1.326 39 Q HN -0.771 7.615 8.270 0.195 0.000 0.423 40 D N 3.900 124.320 120.400 0.034 0.000 2.339 40 D HA 0.203 4.975 4.640 0.069 -0.090 0.241 40 D C 0.454 176.787 176.300 0.055 0.000 1.183 40 D CA 0.462 54.490 54.000 0.046 0.000 0.859 40 D CB 0.453 41.265 40.800 0.019 0.000 1.067 40 D HN 0.287 8.663 8.370 0.009 0.000 0.484 41 I N 1.461 122.089 120.570 0.096 0.000 2.204 41 I HA 0.064 4.260 4.170 0.044 0.000 0.285 41 I C -1.178 175.017 176.117 0.129 0.000 1.112 41 I CA -1.342 60.013 61.300 0.092 0.000 1.502 41 I CB -2.440 35.612 38.000 0.088 0.000 1.499 41 I HN 0.052 8.253 8.210 0.132 0.087 0.661 42 D N 5.618 126.066 120.400 0.080 0.000 4.307 42 D HA -0.399 4.266 4.640 0.043 0.000 0.231 42 D C 0.259 176.601 176.300 0.070 0.000 1.031 42 D CA 1.896 55.935 54.000 0.065 0.000 1.233 42 D CB 0.239 41.071 40.800 0.053 0.000 0.755 42 D HN 0.108 8.399 8.370 0.056 0.112 0.379 43 D N 1.467 121.888 120.400 0.036 0.000 3.475 43 D HA -0.423 4.220 4.640 0.005 0.000 0.191 43 D C 0.019 176.310 176.300 -0.014 0.000 1.523 43 D CA 2.844 56.851 54.000 0.012 0.000 2.228 43 D CB -0.410 40.398 40.800 0.013 0.000 1.310 43 D HN 0.489 8.878 8.370 0.032 0.000 0.413 44 T N -0.755 113.784 114.554 -0.025 0.000 2.999 44 T HA 0.079 4.360 4.350 -0.114 0.000 0.247 44 T C -0.814 173.753 174.700 -0.222 0.000 1.012 44 T CA 1.270 63.286 62.100 -0.139 0.000 1.048 44 T CB 2.100 70.846 68.868 -0.204 0.000 1.020 44 T HN -0.108 7.990 8.240 0.030 0.161 0.478 45 H N 1.081 120.162 119.070 0.019 0.000 2.487 45 H HA 0.278 4.972 4.556 0.030 -0.121 0.333 45 H C -1.329 174.025 175.328 0.044 0.000 1.114 45 H CA 0.195 56.264 56.048 0.035 0.000 1.310 45 H CB 1.599 31.391 29.762 0.049 0.000 1.462 45 H HN -0.654 7.708 8.280 0.138 0.000 0.516 46 V N 1.287 121.298 119.914 0.161 0.000 2.735 46 V HA 0.147 4.344 4.120 0.127 0.000 0.310 46 V C -2.511 173.698 176.094 0.192 0.000 1.061 46 V CA -1.409 60.967 62.300 0.126 0.000 0.913 46 V CB 3.878 35.721 31.823 0.032 0.000 1.005 46 V HN 0.028 8.316 8.190 0.164 0.000 0.428 47 F N 7.912 127.884 119.950 0.037 0.000 2.493 47 F HA 0.802 5.507 4.527 0.043 -0.153 0.329 47 F C -2.610 173.212 175.800 0.038 0.000 1.126 47 F CA -1.954 56.067 58.000 0.035 0.000 0.937 47 F CB 4.071 43.083 39.000 0.020 0.000 1.146 47 F HN 0.088 8.541 8.300 0.255 0.000 0.442 48 V N 8.186 127.829 119.914 -0.452 0.000 2.709 48 V HA 0.874 5.206 4.120 -0.016 -0.221 0.308 48 V C -2.531 173.330 176.094 -0.389 0.000 1.062 48 V CA -3.348 58.823 62.300 -0.215 0.000 0.901 48 V CB 4.340 36.140 31.823 -0.039 0.000 1.003 48 V HN 0.928 8.615 8.190 -0.837 0.000 0.425 49 I N 7.549 128.047 120.570 -0.118 0.000 2.519 49 I HA 0.166 4.238 4.170 -0.163 0.000 0.287 49 I C -0.275 175.808 176.117 -0.056 0.000 1.047 49 I CA -1.041 60.221 61.300 -0.063 0.000 1.381 49 I CB 2.581 40.635 38.000 0.090 0.000 1.417 49 I HN -0.431 7.780 8.210 0.003 0.000 0.540 50 A N 7.522 130.312 122.820 -0.049 0.000 2.070 50 A HA -0.254 4.035 4.320 -0.052 0.000 0.220 50 A C 1.368 178.953 177.584 0.001 0.000 1.159 50 A CA 2.843 54.861 52.037 -0.031 0.000 0.656 50 A CB -0.419 18.570 19.000 -0.019 0.000 0.800 50 A HN 0.539 8.667 8.150 -0.037 0.000 0.453 51 E N -3.518 116.694 120.200 0.019 0.000 2.110 51 E HA -0.265 4.102 4.350 0.029 0.000 0.193 51 E C 1.118 177.740 176.600 0.036 0.000 0.988 51 E CA 2.263 58.682 56.400 0.031 0.000 0.804 51 E CB -0.526 29.199 29.700 0.041 0.000 0.745 51 E HN 0.190 8.523 8.360 0.024 0.042 0.458 52 L N -8.395 112.848 121.223 0.034 0.000 2.959 52 L HA 0.458 4.827 4.340 0.048 0.000 0.259 52 L C 0.534 177.413 176.870 0.014 0.000 1.185 52 L CA -0.470 54.393 54.840 0.039 0.000 0.998 52 L CB -0.591 41.502 42.059 0.056 0.000 1.337 52 L HN -0.564 7.663 8.230 0.029 0.020 0.555 53 V N 2.460 122.373 119.914 -0.002 0.000 2.626 53 V HA -0.525 3.575 4.120 -0.034 0.000 0.252 53 V C 0.669 176.752 176.094 -0.018 0.000 1.067 53 V CA 3.739 66.025 62.300 -0.024 0.000 1.081 53 V CB -0.030 31.769 31.823 -0.040 0.000 0.686 53 V HN -0.618 7.374 8.190 -0.001 0.197 0.468 54 N N -0.174 118.527 118.700 0.002 0.000 2.192 54 N HA -0.355 4.390 4.740 0.007 0.000 0.188 54 N C 2.005 177.528 175.510 0.021 0.000 1.013 54 N CA 3.559 56.618 53.050 0.014 0.000 0.863 54 N CB -0.697 37.809 38.487 0.031 0.000 0.990 54 N HN -0.187 8.186 8.380 0.008 0.011 0.430 55 V N 0.359 120.285 119.914 0.019 0.000 2.453 55 V HA -0.367 3.808 4.120 0.092 0.000 0.247 55 V C 1.502 177.560 176.094 -0.060 0.000 1.048 55 V CA 3.690 66.001 62.300 0.018 0.000 1.049 55 V CB -0.069 31.743 31.823 -0.019 0.000 0.672 55 V HN -0.379 7.633 8.190 0.012 0.185 0.457 56 L N -0.224 120.942 121.223 -0.096 0.000 2.093 56 L HA -0.295 3.917 4.340 -0.212 0.000 0.208 56 L C 2.123 178.953 176.870 -0.067 0.000 1.085 56 L CA 3.181 57.940 54.840 -0.134 0.000 0.755 56 L CB -1.147 40.835 42.059 -0.129 0.000 0.904 56 L HN -0.634 7.447 8.230 -0.070 0.107 0.435 57 Q N -1.641 118.138 119.800 -0.035 0.000 2.084 57 Q HA -0.342 3.986 4.340 -0.021 0.000 0.202 57 Q C 2.525 178.517 176.000 -0.014 0.000 0.978 57 Q CA 3.139 58.931 55.803 -0.019 0.000 0.844 57 Q CB -0.645 28.088 28.738 -0.008 0.000 0.898 57 Q HN 0.321 8.356 8.270 -0.030 0.216 0.426 58 E N -1.726 118.473 120.200 -0.001 0.000 2.152 58 E HA -0.294 4.059 4.350 0.004 0.000 0.192 58 E C 2.270 178.869 176.600 -0.002 0.000 0.983 58 E CA 2.418 58.824 56.400 0.010 0.000 0.818 58 E CB -0.800 28.924 29.700 0.040 0.000 0.758 58 E HN -0.001 8.362 8.360 0.005 0.000 0.467 59 R N 0.680 121.166 120.500 -0.024 0.000 2.091 59 R HA -0.269 4.057 4.340 -0.023 0.000 0.238 59 R C 2.444 178.712 176.300 -0.054 0.000 1.136 59 R CA 2.522 58.593 56.100 -0.048 0.000 0.959 59 R CB -0.574 29.659 30.300 -0.111 0.000 0.856 59 R HN -0.166 7.899 8.270 -0.031 0.187 0.437 60 V N -2.071 117.813 119.914 -0.051 0.000 2.307 60 V HA -0.361 3.711 4.120 -0.079 0.000 0.245 60 V C 1.720 177.788 176.094 -0.043 0.000 1.045 60 V CA 4.103 66.371 62.300 -0.053 0.000 1.024 60 V CB -0.126 31.677 31.823 -0.033 0.000 0.651 60 V HN 0.059 8.043 8.190 -0.047 0.177 0.449 61 G N -3.061 105.722 108.800 -0.028 0.000 2.394 61 G HA2 -0.139 3.807 3.960 -0.023 0.000 0.214 61 G HA3 -0.139 3.812 3.960 -0.015 0.000 0.214 61 G C 1.500 176.388 174.900 -0.020 0.000 1.176 61 G CA 1.597 46.684 45.100 -0.021 0.000 0.786 61 G HN -0.011 8.264 8.290 -0.024 0.000 0.533 62 E N 0.669 120.861 120.200 -0.014 0.000 2.385 62 E HA 0.070 4.415 4.350 -0.009 0.000 0.194 62 E C 1.877 178.468 176.600 -0.014 0.000 1.013 62 E CA 0.243 56.638 56.400 -0.009 0.000 0.866 62 E CB -0.291 29.411 29.700 0.003 0.000 0.832 62 E HN 0.186 8.422 8.360 -0.013 0.116 0.500 63 L N 0.366 121.574 121.223 -0.026 0.000 2.261 63 L HA -0.307 4.022 4.340 -0.019 0.000 0.216 63 L C 1.302 178.152 176.870 -0.034 0.000 1.114 63 L CA 2.690 57.511 54.840 -0.033 0.000 0.777 63 L CB -0.194 41.828 42.059 -0.061 0.000 0.910 63 L HN -0.641 7.532 8.230 -0.031 0.037 0.440 64 M N -2.655 116.924 119.600 -0.034 0.000 2.080 64 M HA -0.411 4.046 4.480 -0.038 0.000 0.260 64 M C 1.326 177.613 176.300 -0.021 0.000 1.068 64 M CA 3.094 58.375 55.300 -0.031 0.000 1.109 64 M CB -0.376 32.207 32.600 -0.029 0.000 1.342 64 M HN -0.435 7.785 8.290 -0.034 0.049 0.405 65 D N -2.552 117.839 120.400 -0.015 0.000 2.269 65 D HA 0.020 4.654 4.640 -0.011 0.000 0.220 65 D C -0.292 176.005 176.300 -0.006 0.000 0.962 65 D CA 1.211 55.205 54.000 -0.010 0.000 0.884 65 D CB 1.835 42.630 40.800 -0.008 0.000 1.023 65 D HN -0.486 7.874 8.370 -0.016 0.000 0.484 66 Q N -3.691 116.107 119.800 -0.003 0.000 2.574 66 Q HA 0.110 4.453 4.340 0.005 0.000 0.265 66 Q C -2.395 173.612 176.000 0.012 0.000 0.975 66 Q CA -0.657 55.149 55.803 0.005 0.000 0.923 66 Q CB 1.605 30.348 28.738 0.008 0.000 1.518 66 Q HN -0.002 8.265 8.270 -0.005 0.000 0.401 67 N N 2.394 121.107 118.700 0.022 0.000 2.609 67 N HA 0.021 4.783 4.740 0.036 0.000 0.234 67 N C -1.142 174.409 175.510 0.069 0.000 1.001 67 N CA -0.316 52.759 53.050 0.040 0.000 0.926 67 N CB 0.144 38.650 38.487 0.032 0.000 1.130 67 N HN 0.241 8.633 8.380 0.021 0.000 0.510 68 A N 7.180 130.038 122.820 0.064 0.000 2.910 68 A HA 0.144 4.499 4.320 0.058 0.000 0.316 68 A C -1.226 176.405 177.584 0.078 0.000 1.493 68 A CA -0.990 51.080 52.037 0.054 0.000 1.150 68 A CB -0.759 18.248 19.000 0.011 0.000 1.159 68 A HN 0.475 8.655 8.150 0.050 0.000 0.526 69 F N 6.002 125.952 119.950 0.000 0.000 2.395 69 F HA 0.073 4.602 4.527 0.003 0.000 0.347 69 F C -1.548 174.257 175.800 0.008 0.000 1.157 69 F CA -0.178 57.825 58.000 0.004 0.000 1.272 69 F CB -0.590 38.415 39.000 0.008 0.000 1.607 69 F HN -0.426 7.971 8.300 0.218 0.034 0.571 70 S N 3.558 119.146 115.700 -0.186 0.000 2.536 70 S HA 0.118 4.501 4.470 -0.145 0.000 0.246 70 S C -1.428 173.056 174.600 -0.193 0.000 1.077 70 S CA 0.063 58.178 58.200 -0.141 0.000 1.091 70 S CB 0.883 64.068 63.200 -0.025 0.000 1.148 70 S HN -0.435 7.696 8.310 -0.216 0.050 0.447 71 L N 2.980 124.050 121.223 -0.254 0.000 2.442 71 L HA 0.542 4.704 4.340 -0.152 0.088 0.261 71 L C -0.551 176.237 176.870 -0.137 0.000 1.000 71 L CA -0.236 54.479 54.840 -0.208 0.000 0.882 71 L CB 0.875 42.762 42.059 -0.287 0.000 1.207 71 L HN 0.017 8.082 8.230 -0.274 0.000 0.443 72 T N 3.513 118.014 114.554 -0.089 0.000 3.088 72 T HA -0.097 4.219 4.350 -0.056 0.000 0.259 72 T C 0.617 175.286 174.700 -0.052 0.000 1.122 72 T CA 1.029 63.094 62.100 -0.059 0.000 1.095 72 T CB 0.248 69.091 68.868 -0.040 0.000 0.930 72 T HN 0.268 8.458 8.240 -0.083 0.000 0.508 73 Q N -2.823 116.940 119.800 -0.060 0.000 1.423 73 Q HA 0.024 4.336 4.340 -0.047 0.000 0.149 73 Q C -1.718 174.250 176.000 -0.055 0.000 0.622 73 Q CA 0.118 55.892 55.803 -0.049 0.000 0.651 73 Q CB 1.217 29.935 28.738 -0.034 0.000 1.132 73 Q HN -0.260 7.899 8.270 -0.075 0.066 0.346 74 K N 0.000 120.362 120.400 -0.063 0.000 0.000 74 K HA 0.000 4.279 4.320 -0.068 0.000 0.000 74 K CA 0.000 56.249 56.287 -0.063 0.000 0.000 74 K CB 0.000 32.475 32.500 -0.042 0.000 0.000 74 K HN 0.000 8.211 8.250 -0.065 0.000 0.000