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 2l52_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMAEVKVKL FANLREAAGT PELPLSGEKV IDVLLSLTDK YPALKYVIFE DATA SEQUENCE KGDEKSEILI LCGSINILIN GNNIRHLEGL ETLLKDSDEI GILPPVSGG 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 0.244 1 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 1 G C 0.000 174.974 174.900 0.123 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 H N 0.399 119.469 119.070 -0.000 0.000 3.456 2 H HA -0.306 4.249 4.556 -0.001 0.000 0.280 2 H C -1.915 173.413 175.328 -0.000 0.000 0.808 2 H CA 0.548 56.596 56.048 -0.000 0.000 0.966 2 H CB 0.664 30.427 29.762 0.001 0.000 0.996 2 H HN 0.059 8.421 8.280 0.136 0.000 0.670 3 M N 1.003 120.063 119.600 -0.900 0.000 2.150 3 M HA 0.104 4.444 4.480 -0.368 -0.081 0.255 3 M C -2.144 173.639 176.300 -0.862 0.000 0.963 3 M CA -0.711 54.220 55.300 -0.615 0.000 1.033 3 M CB 2.626 35.049 32.600 -0.295 0.000 2.007 3 M HN 0.045 7.275 8.290 -1.767 0.000 0.462 4 A N 3.686 126.205 122.820 -0.502 0.000 2.520 4 A HA 0.017 4.553 4.320 0.060 -0.180 0.245 4 A C 0.033 177.566 177.584 -0.084 0.000 1.072 4 A CA -0.383 51.569 52.037 -0.141 0.000 0.761 4 A CB 0.863 19.881 19.000 0.030 0.000 1.004 4 A HN 0.257 8.306 8.150 -0.305 -0.083 0.499 5 E N 4.168 124.367 120.200 -0.002 0.000 2.290 5 E HA 0.230 4.695 4.350 -0.030 -0.132 0.277 5 E C -0.317 176.290 176.600 0.011 0.000 1.035 5 E CA 0.793 57.193 56.400 -0.001 0.000 0.873 5 E CB 0.674 30.390 29.700 0.027 0.000 1.029 5 E HN -0.339 8.311 8.360 0.081 -0.241 0.419 6 V N -0.872 119.044 119.914 0.002 0.000 3.084 6 V HA 0.691 4.938 4.120 0.018 -0.116 0.311 6 V C -1.865 174.236 176.094 0.010 0.000 1.311 6 V CA -3.373 58.934 62.300 0.011 0.000 1.062 6 V CB 4.046 35.875 31.823 0.010 0.000 1.113 6 V HN 0.933 9.010 8.190 -0.009 0.108 0.468 7 K N -1.461 118.949 120.400 0.017 0.000 2.395 7 K HA 0.510 4.947 4.320 0.011 -0.111 0.247 7 K C -1.618 174.996 176.600 0.023 0.000 0.973 7 K CA -1.736 54.561 56.287 0.016 0.000 0.828 7 K CB 3.893 36.403 32.500 0.017 0.000 1.272 7 K HN -0.233 8.030 8.250 0.022 0.000 0.439 8 V N 2.015 121.941 119.914 0.020 0.000 2.638 8 V HA 0.318 4.621 4.120 0.042 -0.158 0.306 8 V C -1.780 174.312 176.094 -0.004 0.000 1.052 8 V CA -1.052 61.264 62.300 0.027 0.000 0.885 8 V CB 3.354 35.198 31.823 0.036 0.000 0.999 8 V HN 0.746 8.944 8.190 0.013 0.000 0.424 9 K N 6.069 126.461 120.400 -0.013 0.000 2.221 9 K HA 0.581 4.905 4.320 -0.214 -0.132 0.258 9 K C -1.669 174.771 176.600 -0.267 0.000 0.944 9 K CA -1.403 54.778 56.287 -0.177 0.000 0.823 9 K CB 2.908 35.324 32.500 -0.141 0.000 1.113 9 K HN 0.816 8.980 8.250 0.051 0.116 0.431 10 L N 0.625 121.564 121.223 -0.473 0.000 2.313 10 L HA 0.714 5.130 4.340 -0.087 -0.129 0.268 10 L C -0.537 175.881 176.870 -0.753 0.000 1.010 10 L CA -1.972 52.660 54.840 -0.348 0.000 0.814 10 L CB 1.866 43.829 42.059 -0.161 0.000 1.304 10 L HN 0.435 8.271 8.230 -0.468 0.114 0.441 11 F N -2.972 116.977 119.950 -0.001 0.000 2.645 11 F HA 0.131 4.655 4.527 -0.006 0.000 0.310 11 F C -0.852 174.944 175.800 -0.007 0.000 1.102 11 F CA -0.841 57.157 58.000 -0.004 0.000 0.952 11 F CB 3.698 42.697 39.000 -0.002 0.000 1.326 11 F HN -0.403 7.975 8.300 0.130 0.000 0.456 12 A N 0.277 123.205 122.820 0.180 0.000 5.798 12 A HA -0.429 3.936 4.320 0.074 0.000 0.300 12 A C 0.224 177.836 177.584 0.046 0.000 1.909 12 A CA 2.083 54.176 52.037 0.092 0.000 0.724 12 A CB -0.668 18.384 19.000 0.087 0.000 1.265 12 A HN 0.454 8.737 8.150 0.220 0.000 0.385 13 N N 0.015 118.735 118.700 0.034 0.000 2.513 13 N HA -0.290 4.628 4.740 0.002 -0.177 0.187 13 N C 1.959 177.472 175.510 0.004 0.000 1.056 13 N CA 2.463 55.522 53.050 0.014 0.000 0.907 13 N CB -0.362 38.135 38.487 0.018 0.000 0.954 13 N HN 0.249 8.653 8.380 0.040 0.000 0.445 14 L N -0.506 120.728 121.223 0.019 0.000 2.156 14 L HA -0.156 4.188 4.340 0.007 0.000 0.208 14 L C 1.760 178.603 176.870 -0.046 0.000 1.095 14 L CA 2.226 57.070 54.840 0.007 0.000 0.770 14 L CB -0.602 41.484 42.059 0.045 0.000 0.914 14 L HN -0.306 7.888 8.230 0.045 0.064 0.439 15 R N -0.127 120.336 120.500 -0.062 0.000 2.115 15 R HA -0.264 4.122 4.340 -0.142 -0.131 0.226 15 R C 2.175 178.407 176.300 -0.114 0.000 1.100 15 R CA 3.095 59.128 56.100 -0.112 0.000 0.980 15 R CB -0.159 30.074 30.300 -0.113 0.000 0.875 15 R HN 0.032 8.185 8.270 -0.028 0.100 0.445 16 E N -1.605 118.548 120.200 -0.079 0.000 2.150 16 E HA -0.235 4.068 4.350 -0.080 0.000 0.193 16 E C 1.629 178.167 176.600 -0.105 0.000 0.985 16 E CA 2.420 58.774 56.400 -0.077 0.000 0.814 16 E CB -0.180 29.495 29.700 -0.043 0.000 0.752 16 E HN -0.607 7.604 8.360 -0.052 0.118 0.466 17 A N -2.502 120.252 122.820 -0.109 0.000 2.081 17 A HA 0.059 4.316 4.320 -0.105 0.000 0.214 17 A C 0.702 178.120 177.584 -0.277 0.000 1.158 17 A CA 1.572 53.533 52.037 -0.127 0.000 0.724 17 A CB -0.154 18.811 19.000 -0.059 0.000 0.826 17 A HN -0.640 7.338 8.150 -0.086 0.120 0.463 18 A N -4.099 118.494 122.820 -0.378 0.000 2.132 18 A HA -0.115 3.275 4.320 -1.550 0.000 0.213 18 A C 0.423 177.585 177.584 -0.705 0.000 1.154 18 A CA 0.349 51.875 52.037 -0.852 0.000 0.753 18 A CB 0.701 19.395 19.000 -0.510 0.000 0.826 18 A HN -0.599 7.404 8.150 -0.245 0.000 0.469 19 G N -2.645 105.942 108.800 -0.355 0.000 2.189 19 G HA2 -0.294 3.568 3.960 -0.163 0.000 0.267 19 G HA3 -0.294 3.532 3.960 -0.224 0.000 0.267 19 G C -0.467 174.331 174.900 -0.170 0.000 0.975 19 G CA 0.686 45.651 45.100 -0.225 0.000 0.644 19 G HN -0.184 7.793 8.290 -0.279 0.146 0.537 20 T N -4.228 110.215 114.554 -0.185 0.000 2.916 20 T HA 0.433 4.726 4.350 -0.094 0.000 0.305 20 T C -2.558 172.064 174.700 -0.130 0.000 1.119 20 T CA -3.308 58.721 62.100 -0.118 0.000 1.008 20 T CB 1.789 70.617 68.868 -0.067 0.000 1.129 20 T HN -0.693 7.318 8.240 -0.248 0.080 0.480 21 P HA 0.003 4.287 4.420 -0.227 0.000 0.222 21 P C -1.139 176.032 177.300 -0.215 0.000 1.153 21 P CA 1.182 64.169 63.100 -0.188 0.000 0.798 21 P CB 0.630 32.239 31.700 -0.152 0.000 0.796 22 E N -5.542 114.586 120.200 -0.121 0.000 2.409 22 E HA 0.662 5.083 4.350 -0.092 -0.127 0.280 22 E C -2.020 174.570 176.600 -0.017 0.000 1.079 22 E CA -1.426 54.924 56.400 -0.083 0.000 0.840 22 E CB 3.474 33.121 29.700 -0.089 0.000 1.309 22 E HN -0.619 7.663 8.360 -0.087 0.026 0.447 23 L N -7.921 113.307 121.223 0.009 0.000 2.622 23 L HA 0.725 5.078 4.340 0.021 0.000 0.258 23 L C -3.000 173.880 176.870 0.016 0.000 0.996 23 L CA -2.640 52.217 54.840 0.029 0.000 0.858 23 L CB 2.444 44.551 42.059 0.080 0.000 1.449 23 L HN 0.646 8.877 8.230 0.002 0.000 0.411 24 P HA 0.400 4.956 4.420 0.004 -0.134 0.277 24 P C -1.415 175.879 177.300 -0.010 0.000 1.240 24 P CA -0.553 62.547 63.100 0.001 0.000 0.798 24 P CB 1.133 32.834 31.700 0.000 0.000 0.979 25 L N -0.898 120.316 121.223 -0.015 0.000 2.963 25 L HA 0.393 4.708 4.340 -0.041 0.000 0.273 25 L C -2.169 174.681 176.870 -0.034 0.000 1.078 25 L CA -0.326 54.495 54.840 -0.031 0.000 0.970 25 L CB 3.555 45.595 42.059 -0.031 0.000 1.564 25 L HN 0.089 8.314 8.230 -0.009 0.000 0.381 26 S N -2.570 113.100 115.700 -0.049 0.000 2.607 26 S HA 1.001 5.618 4.470 -0.062 -0.184 0.273 26 S C -1.347 173.208 174.600 -0.076 0.000 1.148 26 S CA -1.071 57.086 58.200 -0.071 0.000 0.833 26 S CB 3.782 66.922 63.200 -0.101 0.000 1.130 26 S HN 0.200 8.478 8.310 -0.053 0.000 0.470 27 G N 0.713 109.454 108.800 -0.098 0.000 2.402 27 G HA2 -0.004 3.898 3.960 -0.096 0.000 0.301 27 G HA3 -0.004 3.929 3.960 -0.045 0.000 0.301 27 G C -2.068 172.785 174.900 -0.079 0.000 1.615 27 G CA 0.612 45.663 45.100 -0.081 0.000 0.889 27 G HN 0.447 8.608 8.290 -0.122 0.055 0.647 28 E N 0.549 120.710 120.200 -0.065 0.000 2.285 28 E HA -0.108 4.227 4.350 -0.025 0.000 0.194 28 E C -0.486 176.118 176.600 0.007 0.000 0.997 28 E CA 1.591 57.976 56.400 -0.024 0.000 0.845 28 E CB 0.652 30.349 29.700 -0.005 0.000 0.782 28 E HN 0.344 8.667 8.360 -0.062 0.000 0.491 29 K N -4.186 116.218 120.400 0.006 0.000 2.409 29 K HA 0.242 4.576 4.320 0.024 0.000 0.252 29 K C 0.402 177.017 176.600 0.026 0.000 1.036 29 K CA -1.717 54.583 56.287 0.021 0.000 0.871 29 K CB 3.068 35.583 32.500 0.026 0.000 1.374 29 K HN -0.717 7.683 8.250 -0.003 -0.151 0.459 30 V N 0.465 120.401 119.914 0.035 0.000 2.287 30 V HA -0.411 3.731 4.120 0.038 0.000 0.248 30 V C 1.638 177.770 176.094 0.064 0.000 1.053 30 V CA 4.525 66.851 62.300 0.043 0.000 1.027 30 V CB -0.014 31.833 31.823 0.041 0.000 0.646 30 V HN 0.294 8.505 8.190 0.034 0.000 0.447 31 I N -1.696 118.922 120.570 0.081 0.000 2.361 31 I HA -0.443 3.848 4.170 0.202 0.000 0.251 31 I C 0.456 176.629 176.117 0.093 0.000 1.133 31 I CA 2.318 63.697 61.300 0.132 0.000 1.413 31 I CB -0.310 37.768 38.000 0.129 0.000 1.073 31 I HN -0.481 7.769 8.210 0.067 0.000 0.424 32 D N -1.764 118.662 120.400 0.043 0.000 2.264 32 D HA -0.149 4.491 4.640 0.000 0.000 0.208 32 D C 1.346 177.647 176.300 0.003 0.000 0.966 32 D CA 2.815 56.820 54.000 0.008 0.000 0.864 32 D CB -0.037 40.755 40.800 -0.013 0.000 0.933 32 D HN -0.517 7.755 8.370 0.038 0.121 0.499 33 V N -1.054 118.873 119.914 0.022 0.000 2.426 33 V HA -0.216 4.059 4.120 -0.009 -0.161 0.242 33 V C 1.811 177.932 176.094 0.045 0.000 1.036 33 V CA 2.655 64.965 62.300 0.016 0.000 1.044 33 V CB 0.659 32.494 31.823 0.021 0.000 0.688 33 V HN -0.523 7.545 8.190 0.036 0.143 0.462 34 L N -0.202 121.083 121.223 0.104 0.000 2.081 34 L HA -0.328 4.108 4.340 0.160 0.000 0.212 34 L C 2.118 179.107 176.870 0.198 0.000 1.080 34 L CA 3.469 58.428 54.840 0.198 0.000 0.754 34 L CB -0.984 41.269 42.059 0.324 0.000 0.893 34 L HN -0.317 7.976 8.230 0.104 0.000 0.433 35 L N -4.551 116.727 121.223 0.091 0.000 2.376 35 L HA -0.191 4.068 4.340 -0.136 0.000 0.219 35 L C 2.406 179.234 176.870 -0.069 0.000 1.133 35 L CA 1.820 56.628 54.840 -0.054 0.000 0.816 35 L CB -0.589 41.413 42.059 -0.095 0.000 0.933 35 L HN 0.059 8.332 8.230 0.093 0.013 0.449 36 S N -0.898 114.771 115.700 -0.050 0.000 2.439 36 S HA -0.179 4.227 4.470 -0.107 0.000 0.224 36 S C 1.770 176.287 174.600 -0.137 0.000 1.029 36 S CA 2.313 60.457 58.200 -0.094 0.000 0.946 36 S CB 0.114 63.264 63.200 -0.085 0.000 0.797 36 S HN -0.677 7.467 8.310 -0.018 0.155 0.504 37 L N 1.933 123.109 121.223 -0.079 0.000 2.017 37 L HA -0.204 4.004 4.340 -0.220 0.000 0.208 37 L C 1.341 178.154 176.870 -0.094 0.000 1.073 37 L CA 3.151 57.937 54.840 -0.091 0.000 0.745 37 L CB -0.347 41.742 42.059 0.051 0.000 0.894 37 L HN -0.363 7.770 8.230 -0.018 0.087 0.432 38 T N -4.817 109.732 114.554 -0.008 0.000 3.072 38 T HA -0.207 4.347 4.350 0.042 -0.179 0.266 38 T C 1.105 175.747 174.700 -0.097 0.000 1.127 38 T CA 2.587 64.679 62.100 -0.014 0.000 1.107 38 T CB -0.684 68.180 68.868 -0.005 0.000 0.910 38 T HN -0.390 7.871 8.240 0.035 0.000 0.513 39 D N 0.563 120.880 120.400 -0.139 0.000 2.123 39 D HA -0.158 4.408 4.640 -0.125 0.000 0.200 39 D C 1.159 177.370 176.300 -0.148 0.000 0.976 39 D CA 2.675 56.590 54.000 -0.141 0.000 0.831 39 D CB 0.291 41.007 40.800 -0.140 0.000 0.974 39 D HN -0.672 7.412 8.370 -0.144 0.199 0.469 40 K N -4.139 116.111 120.400 -0.250 0.000 2.354 40 K HA 0.063 4.313 4.320 -0.116 0.000 0.194 40 K C 0.829 177.405 176.600 -0.041 0.000 1.045 40 K CA 0.805 56.950 56.287 -0.237 0.000 1.026 40 K CB 1.715 33.973 32.500 -0.404 0.000 0.866 40 K HN -0.777 7.261 8.250 -0.355 0.000 0.530 41 Y N 0.292 120.569 120.300 -0.038 0.000 2.915 41 Y HA 0.446 4.976 4.550 -0.034 0.000 0.350 41 Y C -1.435 174.431 175.900 -0.057 0.000 1.061 41 Y CA -4.287 53.791 58.100 -0.037 0.000 1.179 41 Y CB -1.353 37.094 38.460 -0.023 0.000 1.180 41 Y HN -0.646 7.508 8.280 -0.210 0.000 0.605 42 P HA -0.050 4.409 4.420 -0.125 -0.114 0.225 42 P C 0.918 178.179 177.300 -0.065 0.000 1.148 42 P CA 1.187 64.249 63.100 -0.063 0.000 0.779 42 P CB 0.192 31.849 31.700 -0.072 0.000 0.780 43 A N -1.663 121.166 122.820 0.014 0.000 2.239 43 A HA -0.014 4.315 4.320 0.015 0.000 0.209 43 A C 0.360 177.965 177.584 0.035 0.000 1.171 43 A CA 1.693 53.741 52.037 0.019 0.000 0.768 43 A CB -0.841 18.166 19.000 0.013 0.000 0.790 43 A HN 0.201 8.338 8.150 0.057 0.047 0.478 44 L N -5.368 115.884 121.223 0.049 0.000 2.920 44 L HA 0.251 4.638 4.340 0.079 0.000 0.257 44 L C 0.388 177.309 176.870 0.085 0.000 1.150 44 L CA -0.409 54.480 54.840 0.082 0.000 0.959 44 L CB 0.836 42.971 42.059 0.126 0.000 1.321 44 L HN -0.224 7.838 8.230 0.046 0.196 0.555 45 K N 0.997 121.371 120.400 -0.043 0.000 2.280 45 K HA -0.246 4.111 4.320 0.061 0.000 0.202 45 K C 0.498 177.088 176.600 -0.017 0.000 1.047 45 K CA 2.922 59.128 56.287 -0.136 0.000 0.942 45 K CB 0.129 32.340 32.500 -0.482 0.000 0.739 45 K HN -0.578 7.472 8.250 -0.101 0.140 0.457 46 Y N -6.442 113.939 120.300 0.135 0.000 2.716 46 Y HA 0.272 5.099 4.550 0.148 -0.189 0.260 46 Y C -0.308 175.646 175.900 0.091 0.000 1.141 46 Y CA -2.461 55.708 58.100 0.115 0.000 1.168 46 Y CB -0.220 38.285 38.460 0.075 0.000 1.189 46 Y HN -0.303 7.944 8.280 0.003 0.035 0.549 47 V N -2.888 117.151 119.914 0.208 0.000 3.562 47 V HA 0.009 4.197 4.120 0.113 0.000 0.270 47 V C -0.345 175.793 176.094 0.074 0.000 1.418 47 V CA 0.317 62.691 62.300 0.122 0.000 1.033 47 V CB 1.630 33.509 31.823 0.093 0.000 0.820 47 V HN -0.416 7.704 8.190 0.200 0.190 0.441 48 I N -1.599 119.021 120.570 0.084 0.000 4.312 48 I HA -0.012 4.077 4.170 -0.135 0.000 0.324 48 I C -1.702 174.197 176.117 -0.362 0.000 1.298 48 I CA 0.464 61.697 61.300 -0.113 0.000 1.231 48 I CB 1.864 39.819 38.000 -0.074 0.000 1.152 48 I HN -0.514 7.809 8.210 0.188 0.000 0.421 49 F N -1.624 118.386 119.950 0.099 0.000 2.593 49 F HA 0.596 5.381 4.527 0.077 -0.211 0.320 49 F C -1.053 174.830 175.800 0.139 0.000 1.060 49 F CA -2.133 55.931 58.000 0.108 0.000 0.940 49 F CB 4.407 43.475 39.000 0.113 0.000 1.268 49 F HN -0.966 7.556 8.300 0.371 0.000 0.475 50 E N 0.285 120.657 120.200 0.288 0.000 2.338 50 E HA 0.077 4.498 4.350 0.118 0.000 0.272 50 E C 0.300 176.980 176.600 0.133 0.000 1.029 50 E CA 0.055 56.550 56.400 0.159 0.000 0.872 50 E CB 1.021 30.780 29.700 0.098 0.000 1.015 50 E HN 0.650 9.081 8.360 0.303 0.111 0.417 51 K N 6.843 127.221 120.400 -0.037 0.000 3.233 51 K HA -0.088 4.049 4.320 -0.306 0.000 0.283 51 K C -0.522 175.986 176.600 -0.152 0.000 1.209 51 K CA -0.286 55.823 56.287 -0.296 0.000 1.197 51 K CB -1.234 30.876 32.500 -0.649 0.000 1.431 51 K HN 0.545 8.765 8.250 -0.050 0.000 0.326 52 G N -0.724 108.056 108.800 -0.033 0.000 2.932 52 G HA2 0.228 4.165 3.960 -0.039 0.000 0.283 52 G HA3 0.228 4.190 3.960 0.002 0.000 0.283 52 G C -1.581 173.321 174.900 0.003 0.000 1.336 52 G CA -0.904 44.186 45.100 -0.016 0.000 1.056 52 G HN -0.314 7.909 8.290 0.028 0.084 0.522 53 D N -2.262 118.140 120.400 0.003 0.000 2.701 53 D HA -0.316 4.325 4.640 0.003 0.000 0.235 53 D C 0.181 176.485 176.300 0.007 0.000 1.155 53 D CA 1.328 55.332 54.000 0.007 0.000 0.649 53 D CB -1.083 39.725 40.800 0.014 0.000 1.050 53 D HN 0.263 8.633 8.370 -0.001 0.000 0.425 54 E N -3.596 116.603 120.200 -0.001 0.000 2.482 54 E HA -0.234 4.129 4.350 0.021 0.000 0.200 54 E C -0.160 176.445 176.600 0.007 0.000 1.147 54 E CA 1.358 57.761 56.400 0.005 0.000 0.912 54 E CB -0.604 29.088 29.700 -0.013 0.000 0.938 54 E HN 0.364 8.712 8.360 -0.011 0.006 0.519 55 K N -3.626 116.777 120.400 0.004 0.000 2.533 55 K HA 0.201 4.523 4.320 0.004 0.000 0.202 55 K C -0.735 175.866 176.600 0.002 0.000 1.096 55 K CA -0.026 56.262 56.287 0.003 0.000 1.056 55 K CB 0.347 32.847 32.500 0.001 0.000 0.890 55 K HN -0.287 7.821 8.250 0.004 0.144 0.552 56 S N -0.546 115.155 115.700 0.002 0.000 2.880 56 S HA 0.219 4.687 4.470 -0.004 0.000 0.308 56 S C -1.243 173.354 174.600 -0.006 0.000 1.195 56 S CA -1.136 57.062 58.200 -0.002 0.000 0.866 56 S CB 0.855 64.055 63.200 -0.001 0.000 1.254 56 S HN -0.370 7.943 8.310 0.005 0.000 0.571 57 E N -0.526 119.666 120.200 -0.013 0.000 2.603 57 E HA 0.128 4.459 4.350 -0.032 0.000 0.211 57 E C -0.751 175.831 176.600 -0.030 0.000 0.995 57 E CA -0.646 55.738 56.400 -0.027 0.000 0.990 57 E CB 0.397 30.078 29.700 -0.031 0.000 1.036 57 E HN 0.108 8.462 8.360 -0.010 0.000 0.475 58 I N 1.356 121.919 120.570 -0.012 0.000 2.556 58 I HA -0.121 4.048 4.170 -0.002 0.000 0.284 58 I C -0.843 175.276 176.117 0.004 0.000 1.114 58 I CA -0.526 60.773 61.300 -0.000 0.000 1.418 58 I CB -0.373 37.634 38.000 0.012 0.000 1.394 58 I HN -0.194 7.953 8.210 -0.006 0.059 0.552 59 L N 3.541 124.773 121.223 0.015 0.000 2.303 59 L HA 0.345 4.729 4.340 0.073 0.000 0.256 59 L C -1.135 175.845 176.870 0.182 0.000 1.034 59 L CA -1.653 53.222 54.840 0.058 0.000 0.832 59 L CB 3.346 45.325 42.059 -0.134 0.000 1.403 59 L HN -0.005 8.235 8.230 0.017 0.000 0.419 60 I N -0.405 120.355 120.570 0.316 0.000 2.607 60 I HA 0.222 4.521 4.170 0.215 0.000 0.290 60 I C -1.537 174.759 176.117 0.298 0.000 1.129 60 I CA -1.085 60.371 61.300 0.260 0.000 1.042 60 I CB 3.707 41.790 38.000 0.138 0.000 1.242 60 I HN 0.412 8.846 8.210 0.373 0.000 0.421 61 L N 5.920 127.193 121.223 0.084 0.000 2.485 61 L HA -0.104 3.950 4.340 -0.718 -0.145 0.275 61 L C -0.017 176.783 176.870 -0.117 0.000 1.207 61 L CA 0.744 55.437 54.840 -0.246 0.000 0.855 61 L CB 0.501 42.423 42.059 -0.227 0.000 1.114 61 L HN 0.167 8.458 8.230 0.101 0.000 0.485 62 C N 4.721 123.927 119.300 -0.158 0.000 2.741 62 C HA -0.120 4.339 4.460 -0.002 0.000 0.403 62 C C 1.218 176.180 174.990 -0.046 0.000 1.282 62 C CA 0.957 59.943 59.018 -0.054 0.000 2.053 62 C CB 1.415 29.129 27.740 -0.044 0.000 2.731 62 C HN 0.288 8.218 8.230 -0.306 0.116 0.680 63 G N 3.678 112.467 108.800 -0.019 0.000 3.371 63 G HA2 0.104 4.051 3.960 -0.022 0.000 0.248 63 G HA3 0.104 4.059 3.960 -0.009 0.000 0.248 63 G C -1.191 173.700 174.900 -0.015 0.000 1.161 63 G CA 0.389 45.479 45.100 -0.016 0.000 0.796 63 G HN 0.443 8.729 8.290 -0.006 0.000 0.539 64 S N -1.529 114.161 115.700 -0.017 0.000 2.744 64 S HA 0.178 4.642 4.470 -0.010 0.000 0.265 64 S C -1.372 173.219 174.600 -0.014 0.000 1.065 64 S CA -0.517 57.677 58.200 -0.011 0.000 1.191 64 S CB 1.259 64.458 63.200 -0.002 0.000 1.150 64 S HN -0.268 7.933 8.310 -0.024 0.094 0.646 65 I N 0.301 120.854 120.570 -0.028 0.000 2.797 65 I HA 0.200 4.513 4.170 -0.013 -0.151 0.310 65 I C -0.374 175.726 176.117 -0.028 0.000 0.990 65 I CA -1.774 59.509 61.300 -0.029 0.000 1.228 65 I CB 1.107 39.072 38.000 -0.059 0.000 1.406 65 I HN -0.857 7.329 8.210 -0.040 0.000 0.534 66 N N 3.833 122.523 118.700 -0.017 0.000 2.296 66 N HA 0.211 4.943 4.740 -0.013 0.000 0.294 66 N C -2.140 173.368 175.510 -0.003 0.000 1.033 66 N CA -0.994 52.048 53.050 -0.012 0.000 0.839 66 N CB 3.386 41.864 38.487 -0.015 0.000 1.395 66 N HN 0.540 8.813 8.380 -0.007 0.103 0.479 67 I N 1.730 122.299 120.570 -0.001 0.000 2.493 67 I HA 0.866 5.259 4.170 0.028 -0.206 0.298 67 I C -0.726 175.406 176.117 0.024 0.000 0.998 67 I CA -2.298 59.010 61.300 0.012 0.000 1.137 67 I CB 2.262 40.258 38.000 -0.006 0.000 1.310 67 I HN 0.435 8.643 8.210 -0.003 0.000 0.445 68 L N 3.577 124.823 121.223 0.037 0.000 2.309 68 L HA 0.536 4.961 4.340 0.027 -0.069 0.261 68 L C -1.373 175.522 176.870 0.041 0.000 1.021 68 L CA -1.556 53.304 54.840 0.033 0.000 0.823 68 L CB 3.940 46.013 42.059 0.023 0.000 1.366 68 L HN 0.367 8.629 8.230 0.054 0.000 0.423 69 I N 0.524 121.113 120.570 0.033 0.000 2.476 69 I HA 0.521 4.933 4.170 0.041 -0.218 0.281 69 I C 0.115 176.249 176.117 0.028 0.000 1.040 69 I CA -2.065 59.256 61.300 0.034 0.000 1.094 69 I CB 0.282 38.301 38.000 0.031 0.000 1.219 69 I HN 0.115 8.486 8.210 0.025 -0.146 0.450 70 N N 7.534 126.255 118.700 0.034 0.000 2.690 70 N HA -0.386 4.377 4.740 0.038 0.000 0.249 70 N C -0.131 175.390 175.510 0.019 0.000 1.125 70 N CA 1.710 54.778 53.050 0.029 0.000 0.794 70 N CB -1.134 37.366 38.487 0.022 0.000 1.152 70 N HN 1.074 9.363 8.380 0.043 0.117 0.571 71 G N -5.585 103.223 108.800 0.014 0.000 2.179 71 G HA2 -0.361 3.589 3.960 -0.016 0.000 0.220 71 G HA3 -0.361 3.589 3.960 -0.016 0.000 0.220 71 G C 0.035 174.918 174.900 -0.028 0.000 0.990 71 G CA -0.045 45.048 45.100 -0.011 0.000 0.646 71 G HN 0.171 8.473 8.290 0.025 0.002 0.517 72 N N 1.219 119.911 118.700 -0.014 0.000 2.521 72 N HA -0.120 4.590 4.740 -0.049 0.000 0.188 72 N C -1.087 174.415 175.510 -0.013 0.000 1.146 72 N CA -0.282 52.754 53.050 -0.023 0.000 0.893 72 N CB -0.087 38.399 38.487 -0.001 0.000 0.975 72 N HN 0.288 8.476 8.380 0.002 0.193 0.451 73 N N -3.179 115.524 118.700 0.005 0.000 2.438 73 N HA -0.359 4.610 4.740 0.041 -0.204 0.295 73 N C 1.287 176.858 175.510 0.103 0.000 1.416 73 N CA 0.081 53.164 53.050 0.054 0.000 0.646 73 N CB -0.164 38.359 38.487 0.060 0.000 0.955 73 N HN -0.232 8.071 8.380 -0.001 0.077 0.502 74 I N -1.560 119.050 120.570 0.067 0.000 2.502 74 I HA -0.383 3.821 4.170 0.057 0.000 0.258 74 I C 1.470 177.622 176.117 0.059 0.000 1.172 74 I CA 2.633 63.967 61.300 0.056 0.000 1.430 74 I CB -0.465 37.554 38.000 0.032 0.000 1.086 74 I HN -0.089 8.149 8.210 0.048 0.000 0.440 75 R N -1.940 118.608 120.500 0.079 0.000 2.293 75 R HA -0.217 4.102 4.340 -0.035 0.000 0.219 75 R C 0.978 177.211 176.300 -0.111 0.000 1.091 75 R CA 2.249 58.352 56.100 0.005 0.000 1.004 75 R CB -0.087 30.222 30.300 0.016 0.000 0.865 75 R HN -0.035 8.252 8.270 0.101 0.044 0.469 76 H N -4.994 114.072 119.070 -0.007 0.000 2.784 76 H HA 0.155 4.708 4.556 -0.005 0.000 0.273 76 H C -0.856 174.471 175.328 -0.001 0.000 1.112 76 H CA 0.367 56.412 56.048 -0.005 0.000 1.162 76 H CB 1.392 31.151 29.762 -0.006 0.000 1.586 76 H HN 0.140 8.405 8.280 0.268 0.175 0.548 77 L N -1.866 119.412 121.223 0.091 0.000 2.426 77 L HA 0.245 4.619 4.340 0.056 0.000 0.260 77 L C -0.014 176.874 176.870 0.030 0.000 1.233 77 L CA -2.480 52.394 54.840 0.057 0.000 1.267 77 L CB 1.424 43.516 42.059 0.054 0.000 1.814 77 L HN -0.419 7.651 8.230 0.078 0.206 0.561 78 E N -0.888 119.328 120.200 0.027 0.000 2.516 78 E HA -0.126 4.233 4.350 0.015 0.000 0.199 78 E C 0.801 177.412 176.600 0.017 0.000 1.069 78 E CA 0.804 57.216 56.400 0.019 0.000 0.876 78 E CB 0.102 29.815 29.700 0.021 0.000 0.843 78 E HN 0.187 8.565 8.360 0.030 0.000 0.530 79 G N -1.012 107.799 108.800 0.018 0.000 2.509 79 G HA2 -0.410 3.666 3.960 0.011 0.000 0.259 79 G HA3 -0.410 3.556 3.960 0.009 0.000 0.259 79 G C 0.074 174.987 174.900 0.021 0.000 1.169 79 G CA 0.251 45.359 45.100 0.014 0.000 0.953 79 G HN -0.545 7.676 8.290 0.024 0.084 0.563 80 L N 4.043 125.281 121.223 0.025 0.000 2.642 80 L HA -0.159 4.204 4.340 0.038 0.000 0.236 80 L C 0.205 177.099 176.870 0.040 0.000 1.169 80 L CA 1.641 56.504 54.840 0.039 0.000 0.851 80 L CB -0.455 41.638 42.059 0.058 0.000 0.968 80 L HN 0.424 8.666 8.230 0.021 0.000 0.453 81 E N -4.055 116.164 120.200 0.032 0.000 2.812 81 E HA 0.228 4.597 4.350 0.031 0.000 0.211 81 E C -0.186 176.431 176.600 0.027 0.000 0.986 81 E CA -0.503 55.915 56.400 0.029 0.000 1.119 81 E CB 0.326 30.042 29.700 0.026 0.000 1.046 81 E HN -0.492 7.758 8.360 0.028 0.126 0.474 82 T N 1.972 116.543 114.554 0.028 0.000 3.139 82 T HA -0.250 4.244 4.350 0.027 -0.128 0.267 82 T C -0.310 174.407 174.700 0.028 0.000 1.164 82 T CA 2.219 64.336 62.100 0.028 0.000 1.075 82 T CB 0.168 69.054 68.868 0.030 0.000 0.904 82 T HN -0.398 7.860 8.240 0.030 0.000 0.540 83 L N -2.112 119.129 121.223 0.029 0.000 3.389 83 L HA -0.374 4.178 4.340 0.030 -0.194 0.644 83 L C -0.148 176.741 176.870 0.032 0.000 1.039 83 L CA -0.191 54.667 54.840 0.030 0.000 1.211 83 L CB -1.491 40.587 42.059 0.030 0.000 1.459 83 L HN -0.505 7.639 8.230 0.028 0.103 0.785 84 L N 0.515 121.756 121.223 0.029 0.000 2.461 84 L HA -0.081 4.435 4.340 0.030 -0.158 0.259 84 L C 0.646 177.539 176.870 0.039 0.000 1.248 84 L CA 0.518 55.376 54.840 0.029 0.000 0.823 84 L CB 0.688 42.759 42.059 0.020 0.000 1.111 84 L HN -0.094 8.151 8.230 0.026 0.000 0.516 85 K N -3.134 117.291 120.400 0.041 0.000 2.495 85 K HA 0.155 4.520 4.320 0.074 0.000 0.268 85 K C -0.215 176.420 176.600 0.058 0.000 1.008 85 K CA -1.549 54.771 56.287 0.055 0.000 0.882 85 K CB 2.293 34.819 32.500 0.043 0.000 1.443 85 K HN -0.231 8.087 8.250 0.034 -0.048 0.447 86 D N 1.470 121.917 120.400 0.078 0.000 2.407 86 D HA -0.162 4.743 4.640 0.088 -0.212 0.234 86 D C -0.022 176.307 176.300 0.048 0.000 1.029 86 D CA 2.504 56.552 54.000 0.079 0.000 0.937 86 D CB -0.036 40.819 40.800 0.092 0.000 0.882 86 D HN 0.273 8.692 8.370 0.082 0.000 0.531 87 S N -3.624 112.098 115.700 0.038 0.000 3.051 87 S HA 0.133 4.619 4.470 0.027 0.000 0.250 87 S C -1.180 173.437 174.600 0.027 0.000 0.906 87 S CA -0.421 57.797 58.200 0.029 0.000 1.234 87 S CB 0.632 63.847 63.200 0.025 0.000 1.175 87 S HN -0.493 7.738 8.310 0.039 0.103 0.635 88 D N 3.087 123.505 120.400 0.029 0.000 2.372 88 D HA -0.015 4.642 4.640 0.027 0.000 0.243 88 D C -1.387 174.931 176.300 0.029 0.000 1.297 88 D CA 1.294 55.311 54.000 0.028 0.000 0.958 88 D CB 1.108 41.925 40.800 0.029 0.000 1.114 88 D HN -0.303 7.957 8.370 0.032 0.129 0.496 89 E N -2.860 117.359 120.200 0.033 0.000 2.390 89 E HA 0.583 5.142 4.350 0.036 -0.187 0.277 89 E C -1.368 175.261 176.600 0.049 0.000 0.939 89 E CA -1.443 54.981 56.400 0.040 0.000 0.769 89 E CB 3.912 33.638 29.700 0.044 0.000 1.251 89 E HN -0.369 8.081 8.360 0.033 -0.070 0.450 90 I N 1.009 121.614 120.570 0.059 0.000 2.828 90 I HA 0.657 5.082 4.170 0.067 -0.215 0.302 90 I C -1.576 174.610 176.117 0.115 0.000 1.101 90 I CA -2.156 59.187 61.300 0.072 0.000 1.031 90 I CB 4.846 42.881 38.000 0.058 0.000 1.231 90 I HN 0.472 8.621 8.210 0.055 0.095 0.427 91 G N 1.610 110.500 108.800 0.149 0.000 2.687 91 G HA2 0.797 5.163 3.960 0.315 0.000 0.301 91 G HA3 0.797 4.980 3.960 0.372 0.000 0.301 91 G C -2.469 172.562 174.900 0.218 0.000 1.416 91 G CA -0.851 44.421 45.100 0.287 0.000 1.005 91 G HN -0.173 8.182 8.290 0.108 0.000 0.509 92 I N 3.702 124.431 120.570 0.266 0.000 2.406 92 I HA 0.576 4.971 4.170 0.104 -0.163 0.290 92 I C -2.159 174.102 176.117 0.241 0.000 0.999 92 I CA -1.068 60.335 61.300 0.171 0.000 1.124 92 I CB 2.422 40.485 38.000 0.105 0.000 1.289 92 I HN 0.585 8.985 8.210 0.316 0.000 0.441 93 L N 3.898 125.194 121.223 0.122 0.000 2.388 93 L HA 0.588 5.032 4.340 0.173 0.000 0.264 93 L C -2.579 174.318 176.870 0.045 0.000 0.998 93 L CA -2.765 52.131 54.840 0.092 0.000 0.817 93 L CB 2.941 44.988 42.059 -0.019 0.000 1.338 93 L HN 0.729 8.998 8.230 0.065 0.000 0.414 94 P HA 0.369 4.803 4.420 0.023 0.000 0.277 94 P C -2.052 175.253 177.300 0.010 0.000 1.271 94 P CA -2.184 60.932 63.100 0.027 0.000 0.795 94 P CB -0.673 31.048 31.700 0.035 0.000 1.101 95 P HA -0.030 4.415 4.420 -0.004 -0.028 0.273 95 P C -1.359 175.941 177.300 -0.000 0.000 1.250 95 P CA -0.066 63.034 63.100 0.000 0.000 0.793 95 P CB 0.852 32.553 31.700 0.002 0.000 1.011 96 V N -5.059 114.853 119.914 -0.004 0.000 3.130 96 V HA 0.289 4.407 4.120 -0.002 0.000 0.310 96 V C -0.696 175.395 176.094 -0.004 0.000 1.158 96 V CA -1.440 60.857 62.300 -0.005 0.000 1.029 96 V CB 1.986 33.803 31.823 -0.012 0.000 1.057 96 V HN -0.302 7.885 8.190 -0.005 0.000 0.436 97 S N 0.248 115.946 115.700 -0.003 0.000 3.319 97 S HA -0.215 4.253 4.470 -0.002 0.000 0.319 97 S C -0.670 173.930 174.600 -0.001 0.000 1.236 97 S CA 0.518 58.716 58.200 -0.002 0.000 0.964 97 S CB -0.363 62.835 63.200 -0.004 0.000 1.040 97 S HN 0.415 8.723 8.310 -0.003 0.000 0.620 98 G N -1.156 107.644 108.800 0.000 0.000 2.349 98 G HA2 0.020 3.981 3.960 0.002 0.000 0.294 98 G HA3 0.020 3.980 3.960 0.001 0.000 0.294 98 G C -2.474 172.429 174.900 0.003 0.000 1.380 98 G CA -0.139 44.962 45.100 0.002 0.000 0.811 98 G HN -0.346 7.884 8.290 0.001 0.061 0.519 99 G N 0.000 108.803 108.800 0.004 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 99 G CA 0.000 45.104 45.100 0.007 0.000 0.502 99 G HN 0.000 8.292 8.290 0.003 0.000 0.925