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 1kvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKESVVWTVN LDSKKSRAEG RRIPRRFAVP NVKLHELVEA SKELGLKFRA DATA SEQUENCE EEKKYPKSWW EEGGRVVVEK RGTKTKLMIE LARKIAEIRE QKREQKKDKK DATA SEQUENCE KKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N -0.293 120.108 120.400 0.002 0.000 2.527 2 K HA 0.284 4.606 4.320 0.002 0.000 0.260 2 K C -2.448 174.153 176.600 0.001 0.000 0.937 2 K CA -0.169 56.119 56.287 0.003 0.000 0.826 2 K CB 3.342 35.846 32.500 0.006 0.000 1.359 2 K HN -0.299 7.952 8.250 0.002 0.000 0.434 3 E N 0.926 121.127 120.200 0.000 0.000 2.272 3 E HA 0.204 4.549 4.350 -0.009 0.000 0.269 3 E C -2.132 174.470 176.600 0.003 0.000 0.877 3 E CA -0.788 55.609 56.400 -0.004 0.000 0.755 3 E CB 3.461 33.154 29.700 -0.010 0.000 1.192 3 E HN 0.263 8.624 8.360 0.002 0.000 0.422 4 S N 1.315 117.018 115.700 0.004 0.000 2.548 4 S HA 0.327 4.810 4.470 0.023 0.000 0.276 4 S C -1.385 173.227 174.600 0.020 0.000 1.129 4 S CA -1.293 56.919 58.200 0.020 0.000 0.931 4 S CB 2.282 65.500 63.200 0.030 0.000 1.068 4 S HN 0.800 9.024 8.310 -0.005 0.083 0.480 5 V N 4.680 124.620 119.914 0.044 0.000 2.546 5 V HA -0.021 4.097 4.120 -0.002 0.000 0.284 5 V C -0.518 175.644 176.094 0.114 0.000 1.050 5 V CA 0.075 62.409 62.300 0.058 0.000 0.981 5 V CB 0.363 32.252 31.823 0.109 0.000 0.990 5 V HN 0.367 8.588 8.190 0.052 0.000 0.474 6 V N 6.689 126.649 119.914 0.076 0.000 2.876 6 V HA 0.286 4.536 4.120 0.215 0.000 0.312 6 V C -2.014 174.151 176.094 0.118 0.000 1.085 6 V CA -0.976 61.413 62.300 0.149 0.000 0.945 6 V CB 4.218 36.116 31.823 0.126 0.000 1.017 6 V HN 0.815 8.899 8.190 -0.028 0.089 0.428 7 W N 2.147 123.473 121.300 0.043 0.000 2.736 7 W HA 0.318 4.992 4.660 0.023 0.000 0.355 7 W C 0.450 177.003 176.519 0.056 0.000 1.102 7 W CA -0.344 57.022 57.345 0.035 0.000 1.164 7 W CB 3.678 33.150 29.460 0.021 0.000 1.422 7 W HN 0.282 8.693 8.180 0.384 0.000 0.572 8 T N -0.118 114.595 114.554 0.266 0.000 2.812 8 T HA -0.226 4.215 4.350 0.152 0.000 0.264 8 T C 0.950 175.777 174.700 0.212 0.000 1.042 8 T CA 3.570 65.783 62.100 0.189 0.000 1.140 8 T CB -0.125 68.818 68.868 0.126 0.000 0.870 8 T HN 0.116 8.517 8.240 0.268 0.000 0.445 9 V N -0.416 119.666 119.914 0.280 0.000 2.719 9 V HA -0.300 3.898 4.120 0.129 0.000 0.252 9 V C 1.257 177.434 176.094 0.139 0.000 1.065 9 V CA 3.418 65.821 62.300 0.172 0.000 1.086 9 V CB -0.004 31.906 31.823 0.144 0.000 0.700 9 V HN -0.030 8.419 8.190 0.432 0.000 0.467 10 N N 0.249 119.067 118.700 0.198 0.000 2.061 10 N HA -0.356 4.530 4.740 0.071 -0.104 0.193 10 N C 0.585 176.166 175.510 0.118 0.000 1.030 10 N CA 2.878 56.012 53.050 0.140 0.000 0.856 10 N CB -0.009 38.615 38.487 0.229 0.000 1.023 10 N HN -0.106 8.449 8.380 0.329 0.022 0.424 11 L N -3.529 117.775 121.223 0.135 0.000 2.928 11 L HA 0.114 4.515 4.340 0.100 0.000 0.236 11 L C -2.429 174.496 176.870 0.092 0.000 1.290 11 L CA -0.541 54.364 54.840 0.109 0.000 1.099 11 L CB -0.316 41.812 42.059 0.114 0.000 1.437 11 L HN -0.894 7.436 8.230 0.167 0.000 0.493 12 D N -1.623 118.827 120.400 0.084 0.000 2.492 12 D HA 0.422 5.385 4.640 0.063 -0.286 0.248 12 D C -0.099 176.230 176.300 0.049 0.000 1.101 12 D CA -1.939 52.101 54.000 0.067 0.000 0.840 12 D CB 2.082 42.926 40.800 0.074 0.000 1.209 12 D HN -0.424 7.819 8.370 0.086 0.179 0.524 13 S N 5.508 121.231 115.700 0.039 0.000 2.446 13 S HA -0.128 4.358 4.470 0.028 0.000 0.225 13 S C 0.715 175.328 174.600 0.022 0.000 1.016 13 S CA 2.578 60.794 58.200 0.027 0.000 0.943 13 S CB 0.664 63.876 63.200 0.020 0.000 0.786 13 S HN 0.463 8.797 8.310 0.040 0.000 0.508 14 K N -0.178 120.237 120.400 0.025 0.000 2.147 14 K HA -0.250 4.080 4.320 0.016 0.000 0.205 14 K C -0.353 176.259 176.600 0.020 0.000 1.049 14 K CA 1.568 57.868 56.287 0.021 0.000 0.936 14 K CB 0.436 32.952 32.500 0.025 0.000 0.722 14 K HN -0.484 8.007 8.250 0.030 -0.223 0.446 15 K N -1.634 118.781 120.400 0.024 0.000 2.144 15 K HA 0.044 4.374 4.320 0.016 0.000 0.270 15 K C -0.686 175.919 176.600 0.007 0.000 1.005 15 K CA -1.300 54.997 56.287 0.017 0.000 0.932 15 K CB 0.887 33.402 32.500 0.026 0.000 1.021 15 K HN -0.678 7.567 8.250 0.030 0.023 0.462 16 S N 1.154 116.853 115.700 -0.001 0.000 2.655 16 S HA 0.090 4.558 4.470 -0.004 0.000 0.265 16 S C 1.285 175.874 174.600 -0.019 0.000 1.240 16 S CA -0.604 57.592 58.200 -0.008 0.000 0.986 16 S CB 1.941 65.135 63.200 -0.010 0.000 0.985 16 S HN 0.185 8.494 8.310 -0.002 0.000 0.562 17 R N 0.860 121.348 120.500 -0.021 0.000 2.091 17 R HA -0.324 4.224 4.340 -0.032 -0.227 0.238 17 R C 2.712 178.981 176.300 -0.052 0.000 1.136 17 R CA 3.500 59.581 56.100 -0.032 0.000 0.959 17 R CB -0.380 29.905 30.300 -0.026 0.000 0.856 17 R HN 0.596 8.857 8.270 -0.015 0.000 0.437 18 A N -1.621 121.171 122.820 -0.045 0.000 1.930 18 A HA -0.117 4.163 4.320 -0.067 0.000 0.217 18 A C 1.539 179.081 177.584 -0.069 0.000 1.175 18 A CA 2.245 54.248 52.037 -0.057 0.000 0.627 18 A CB -1.106 17.869 19.000 -0.041 0.000 0.815 18 A HN -0.124 8.006 8.150 -0.034 0.000 0.443 19 E N -2.083 118.086 120.200 -0.051 0.000 2.209 19 E HA -0.243 4.082 4.350 -0.042 0.000 0.196 19 E C 0.592 177.142 176.600 -0.083 0.000 0.993 19 E CA 0.765 57.136 56.400 -0.047 0.000 0.819 19 E CB 0.268 29.956 29.700 -0.019 0.000 0.745 19 E HN -0.436 7.808 8.360 -0.038 0.094 0.477 20 G N -4.104 104.631 108.800 -0.108 0.000 2.165 20 G HA2 -0.293 3.510 3.960 -0.262 0.000 0.144 20 G HA3 -0.293 3.532 3.960 -0.225 0.000 0.144 20 G C -2.063 172.769 174.900 -0.114 0.000 1.049 20 G CA -0.605 44.381 45.100 -0.190 0.000 0.741 20 G HN -0.621 7.462 8.290 -0.086 0.155 0.493 21 R N -0.181 120.282 120.500 -0.063 0.000 2.532 21 R HA 0.275 4.742 4.340 0.003 -0.125 0.295 21 R C -1.187 175.098 176.300 -0.024 0.000 0.968 21 R CA -1.369 54.720 56.100 -0.019 0.000 0.916 21 R CB 2.439 32.739 30.300 0.001 0.000 1.124 21 R HN -0.576 7.657 8.270 -0.063 0.000 0.463 22 R N 2.610 123.109 120.500 -0.002 0.000 2.493 22 R HA 0.195 4.531 4.340 -0.007 0.000 0.404 22 R C -1.821 174.493 176.300 0.024 0.000 0.834 22 R CA -0.121 55.978 56.100 -0.001 0.000 1.056 22 R CB 0.610 30.898 30.300 -0.019 0.000 1.620 22 R HN 0.085 8.367 8.270 0.019 0.000 0.570 23 I N 1.140 121.733 120.570 0.038 0.000 2.603 23 I HA 0.365 4.567 4.170 0.055 0.000 0.300 23 I C -2.377 173.777 176.117 0.062 0.000 1.017 23 I CA -3.560 57.774 61.300 0.057 0.000 1.098 23 I CB 2.715 40.759 38.000 0.074 0.000 1.279 23 I HN -0.406 7.826 8.210 0.036 0.000 0.437 24 P HA 0.082 4.538 4.420 0.060 0.000 0.267 24 P C 0.140 177.493 177.300 0.088 0.000 1.209 24 P CA -0.474 62.677 63.100 0.085 0.000 0.763 24 P CB 0.606 32.376 31.700 0.117 0.000 0.816 25 R N 6.199 126.729 120.500 0.050 0.000 2.159 25 R HA -0.397 3.961 4.340 0.030 0.000 0.237 25 R C 2.374 178.671 176.300 -0.005 0.000 1.131 25 R CA 3.052 59.166 56.100 0.024 0.000 0.982 25 R CB -0.054 30.250 30.300 0.007 0.000 0.868 25 R HN 0.607 8.901 8.270 0.040 0.000 0.453 26 R N -1.674 118.824 120.500 -0.003 0.000 2.127 26 R HA -0.242 3.991 4.340 -0.179 0.000 0.238 26 R C 0.841 176.937 176.300 -0.341 0.000 1.134 26 R CA 2.664 58.682 56.100 -0.137 0.000 0.975 26 R CB -0.094 30.191 30.300 -0.024 0.000 0.865 26 R HN 0.230 8.488 8.270 0.039 0.035 0.447 27 F N -4.007 115.950 119.950 0.011 0.000 2.841 27 F HA 0.094 4.627 4.527 0.010 0.000 0.358 27 F C -1.857 173.953 175.800 0.016 0.000 1.261 27 F CA -0.938 57.069 58.000 0.013 0.000 1.233 27 F CB 0.485 39.493 39.000 0.013 0.000 1.008 27 F HN -0.649 7.762 8.300 0.214 0.017 0.507 28 A N -0.208 122.679 122.820 0.111 0.000 2.317 28 A HA 0.206 4.595 4.320 0.114 0.000 0.327 28 A C -1.405 176.213 177.584 0.056 0.000 1.178 28 A CA -1.267 50.824 52.037 0.090 0.000 0.817 28 A CB 2.196 21.237 19.000 0.068 0.000 1.189 28 A HN -0.516 7.506 8.150 0.045 0.155 0.489 29 V N 3.329 123.281 119.914 0.062 0.000 2.350 29 V HA 0.526 4.665 4.120 0.032 0.000 0.276 29 V C -2.021 174.099 176.094 0.044 0.000 1.028 29 V CA -4.232 58.095 62.300 0.046 0.000 0.860 29 V CB 2.574 34.428 31.823 0.051 0.000 0.990 29 V HN -0.074 8.162 8.190 0.076 0.000 0.453 30 P HA 0.193 4.905 4.420 0.036 -0.271 0.272 30 P C -0.826 176.497 177.300 0.039 0.000 1.223 30 P CA -0.462 62.658 63.100 0.033 0.000 0.784 30 P CB 0.710 32.422 31.700 0.021 0.000 0.923 31 N N -1.397 117.329 118.700 0.042 0.000 2.663 31 N HA -0.476 4.291 4.740 0.046 0.000 0.263 31 N C -1.379 174.167 175.510 0.060 0.000 1.109 31 N CA 0.286 53.365 53.050 0.048 0.000 0.701 31 N CB -0.677 37.836 38.487 0.042 0.000 0.879 31 N HN 0.203 8.879 8.380 0.041 -0.271 0.550 32 V N -0.525 119.429 119.914 0.067 0.000 2.452 32 V HA -0.265 4.138 4.120 0.073 -0.239 0.286 32 V C -0.581 175.561 176.094 0.079 0.000 0.995 32 V CA 1.306 63.651 62.300 0.076 0.000 1.116 32 V CB 0.576 32.454 31.823 0.091 0.000 0.954 32 V HN -0.756 7.648 8.190 0.066 -0.175 0.473 33 K N 5.864 126.317 120.400 0.088 0.000 2.138 33 K HA 0.253 4.647 4.320 0.123 0.000 0.263 33 K C 0.134 176.788 176.600 0.089 0.000 0.965 33 K CA -2.056 54.305 56.287 0.124 0.000 0.868 33 K CB 1.629 34.238 32.500 0.182 0.000 1.083 33 K HN -0.612 7.843 8.250 0.081 -0.156 0.443 34 L N 4.080 125.329 121.223 0.042 0.000 2.079 34 L HA -0.400 3.961 4.340 0.036 0.000 0.210 34 L C 1.541 178.350 176.870 -0.102 0.000 1.081 34 L CA 3.201 58.017 54.840 -0.040 0.000 0.752 34 L CB -0.447 41.545 42.059 -0.112 0.000 0.896 34 L HN 0.783 9.053 8.230 0.067 0.000 0.433 35 H N -3.423 115.676 119.070 0.048 0.000 2.352 35 H HA -0.301 4.265 4.556 0.017 0.000 0.299 35 H C 2.839 178.145 175.328 -0.036 0.000 1.097 35 H CA 4.104 60.159 56.048 0.013 0.000 1.311 35 H CB -0.587 29.189 29.762 0.023 0.000 1.377 35 H HN 0.503 8.706 8.280 -0.107 0.013 0.504 36 E N -0.247 120.001 120.200 0.081 0.000 2.072 36 E HA -0.232 4.110 4.350 -0.014 0.000 0.190 36 E C 2.259 178.761 176.600 -0.164 0.000 0.982 36 E CA 2.583 58.972 56.400 -0.019 0.000 0.803 36 E CB -0.349 29.359 29.700 0.013 0.000 0.755 36 E HN -0.592 7.844 8.360 0.127 0.000 0.453 37 L N -0.304 120.803 121.223 -0.194 0.000 2.005 37 L HA -0.352 3.631 4.340 -0.595 0.000 0.207 37 L C 2.251 178.449 176.870 -1.119 0.000 1.072 37 L CA 3.011 57.527 54.840 -0.539 0.000 0.744 37 L CB 0.208 42.228 42.059 -0.064 0.000 0.895 37 L HN -0.490 7.696 8.230 -0.073 0.000 0.433 38 V N -1.789 117.875 119.914 -0.417 0.000 2.323 38 V HA -0.399 3.741 4.120 0.035 0.000 0.244 38 V C 2.279 178.270 176.094 -0.173 0.000 1.041 38 V CA 4.237 66.443 62.300 -0.158 0.000 1.025 38 V CB -0.400 31.462 31.823 0.065 0.000 0.656 38 V HN 0.601 8.575 8.190 -0.164 0.117 0.451 39 E N -0.414 119.716 120.200 -0.117 0.000 2.160 39 E HA -0.465 3.875 4.350 -0.018 0.000 0.195 39 E C 1.810 178.351 176.600 -0.098 0.000 0.991 39 E CA 3.077 59.443 56.400 -0.057 0.000 0.810 39 E CB -0.239 29.458 29.700 -0.006 0.000 0.742 39 E HN -0.435 7.771 8.360 -0.095 0.097 0.466 40 A N -2.259 120.446 122.820 -0.192 0.000 1.898 40 A HA -0.276 3.986 4.320 -0.096 0.000 0.216 40 A C 1.822 179.332 177.584 -0.123 0.000 1.181 40 A CA 3.171 55.109 52.037 -0.164 0.000 0.620 40 A CB -0.669 18.186 19.000 -0.242 0.000 0.819 40 A HN -0.619 7.341 8.150 -0.279 0.023 0.442 41 S N -2.425 113.174 115.700 -0.167 0.000 2.383 41 S HA -0.320 4.179 4.470 0.049 0.000 0.227 41 S C 2.258 176.881 174.600 0.039 0.000 1.026 41 S CA 2.938 61.153 58.200 0.024 0.000 0.981 41 S CB -0.355 62.998 63.200 0.254 0.000 0.818 41 S HN -0.743 7.348 8.310 -0.364 0.000 0.472 42 K N 0.202 120.613 120.400 0.017 0.000 2.152 42 K HA -0.284 4.061 4.320 0.042 0.000 0.206 42 K C 1.533 178.142 176.600 0.016 0.000 1.048 42 K CA 2.254 58.557 56.287 0.026 0.000 0.933 42 K CB -0.514 31.997 32.500 0.018 0.000 0.721 42 K HN -0.262 7.882 8.250 -0.017 0.096 0.447 43 E N -3.288 116.913 120.200 0.002 0.000 2.118 43 E HA -0.246 4.107 4.350 0.004 0.000 0.195 43 E C 1.305 177.911 176.600 0.011 0.000 0.992 43 E CA 1.858 58.260 56.400 0.003 0.000 0.804 43 E CB -0.254 29.442 29.700 -0.007 0.000 0.741 43 E HN -0.672 7.564 8.360 -0.012 0.117 0.458 44 L N -3.076 118.157 121.223 0.017 0.000 2.616 44 L HA 0.160 4.510 4.340 0.017 0.000 0.229 44 L C 1.090 177.978 176.870 0.029 0.000 1.110 44 L CA -0.372 54.481 54.840 0.022 0.000 0.884 44 L CB 0.897 42.971 42.059 0.026 0.000 1.115 44 L HN -0.545 7.586 8.230 0.017 0.110 0.481 45 G N 0.069 108.891 108.800 0.036 0.000 2.196 45 G HA2 -0.424 3.563 3.960 0.045 0.000 0.268 45 G HA3 -0.424 3.554 3.960 0.030 0.000 0.268 45 G C -1.377 173.551 174.900 0.047 0.000 0.975 45 G CA 0.931 46.055 45.100 0.040 0.000 0.648 45 G HN 0.296 8.353 8.290 0.036 0.255 0.538 46 L N -3.193 118.064 121.223 0.055 0.000 3.111 46 L HA 0.049 4.424 4.340 0.059 0.000 0.259 46 L C -1.868 175.041 176.870 0.064 0.000 0.946 46 L CA 0.944 55.816 54.840 0.054 0.000 1.119 46 L CB 1.076 43.154 42.059 0.033 0.000 1.698 46 L HN -0.828 7.351 8.230 0.056 0.085 0.540 47 K N 2.845 123.300 120.400 0.091 0.000 1.580 47 K HA -0.047 4.313 4.320 0.067 0.000 0.094 47 K C -2.054 174.643 176.600 0.161 0.000 2.352 47 K CA 0.372 56.720 56.287 0.101 0.000 1.084 47 K CB 1.257 33.815 32.500 0.098 0.000 2.614 47 K HN 0.016 8.327 8.250 0.101 0.000 0.379 48 F N -1.480 118.467 119.950 -0.005 0.000 2.598 48 F HA 0.714 5.345 4.527 -0.009 -0.110 0.327 48 F C -2.164 173.626 175.800 -0.016 0.000 1.057 48 F CA -1.786 56.208 58.000 -0.009 0.000 0.957 48 F CB 3.528 42.525 39.000 -0.004 0.000 1.278 48 F HN -0.492 7.994 8.300 0.311 0.000 0.484 49 R N 0.717 120.522 120.500 -1.160 0.000 2.626 49 R HA 0.284 4.291 4.340 -0.555 0.000 0.274 49 R C -2.805 172.849 176.300 -1.076 0.000 1.031 49 R CA -0.981 54.611 56.100 -0.847 0.000 0.898 49 R CB 4.009 34.078 30.300 -0.386 0.000 1.222 49 R HN 0.301 7.696 8.270 -1.336 0.073 0.455 50 A N 4.659 127.097 122.820 -0.637 0.000 2.359 50 A HA 0.678 4.882 4.320 -0.450 -0.154 0.303 50 A C -1.877 175.586 177.584 -0.202 0.000 1.066 50 A CA -0.830 50.976 52.037 -0.385 0.000 0.730 50 A CB 2.807 21.736 19.000 -0.117 0.000 1.211 50 A HN 0.369 8.280 8.150 -0.398 0.000 0.439 51 E N 3.993 124.075 120.200 -0.197 0.000 2.263 51 E HA 0.301 4.595 4.350 -0.093 0.000 0.268 51 E C -1.173 175.350 176.600 -0.129 0.000 0.884 51 E CA -0.867 55.454 56.400 -0.133 0.000 0.766 51 E CB 3.360 32.979 29.700 -0.134 0.000 1.196 51 E HN 0.110 8.322 8.360 -0.246 0.000 0.416 52 E N 5.625 125.777 120.200 -0.080 0.000 2.231 52 E HA 0.175 4.461 4.350 -0.107 0.000 0.277 52 E C -0.292 176.282 176.600 -0.042 0.000 0.999 52 E CA -0.637 55.721 56.400 -0.069 0.000 0.827 52 E CB 1.711 31.391 29.700 -0.033 0.000 1.101 52 E HN 0.188 8.516 8.360 -0.053 0.000 0.393 53 K N 3.049 123.427 120.400 -0.037 0.000 2.380 53 K HA -0.165 4.156 4.320 0.002 0.000 0.267 53 K C 1.207 177.845 176.600 0.063 0.000 0.990 53 K CA 0.058 56.352 56.287 0.012 0.000 0.946 53 K CB 0.618 33.121 32.500 0.004 0.000 0.937 53 K HN 0.341 8.555 8.250 -0.060 0.000 0.491 54 K N 0.869 121.326 120.400 0.095 0.000 2.211 54 K HA -0.206 4.137 4.320 0.039 0.000 0.203 54 K C 0.819 177.466 176.600 0.079 0.000 1.050 54 K CA 1.720 58.049 56.287 0.070 0.000 0.945 54 K CB -0.402 32.128 32.500 0.051 0.000 0.732 54 K HN 0.463 8.773 8.250 0.101 0.000 0.451 55 Y N -2.051 118.224 120.300 -0.042 0.000 2.014 55 Y HA -0.246 4.274 4.550 -0.051 0.000 0.272 55 Y C -0.306 175.546 175.900 -0.080 0.000 1.164 55 Y CA 3.702 61.769 58.100 -0.055 0.000 1.114 55 Y CB -2.044 36.386 38.460 -0.050 0.000 0.961 55 Y HN -0.392 8.127 8.280 0.439 0.025 0.489 56 P HA -0.091 4.254 4.420 -0.125 0.000 0.219 56 P C -0.523 176.755 177.300 -0.036 0.000 1.150 56 P CA 0.578 63.653 63.100 -0.043 0.000 0.814 56 P CB -0.030 31.653 31.700 -0.029 0.000 0.787 57 K N -2.172 118.235 120.400 0.012 0.000 2.402 57 K HA -0.497 3.847 4.320 0.041 0.000 0.294 57 K C -0.490 176.161 176.600 0.084 0.000 1.526 57 K CA 1.085 57.391 56.287 0.032 0.000 0.866 57 K CB -1.608 30.893 32.500 0.002 0.000 0.934 57 K HN -0.543 7.620 8.250 0.031 0.106 0.920 58 S N -0.396 115.373 115.700 0.115 0.000 2.848 58 S HA -0.298 4.289 4.470 0.195 0.000 0.633 58 S C -1.164 173.618 174.600 0.304 0.000 3.136 58 S CA 1.038 59.364 58.200 0.210 0.000 3.383 58 S CB 0.252 63.592 63.200 0.233 0.000 0.331 58 S HN -0.030 8.331 8.310 0.085 0.000 1.769 59 W N 2.768 124.181 121.300 0.189 0.000 2.329 59 W HA 0.161 4.906 4.660 0.141 0.000 0.312 59 W C -1.323 175.362 176.519 0.277 0.000 1.054 59 W CA -0.398 57.049 57.345 0.170 0.000 1.245 59 W CB 0.773 30.285 29.460 0.086 0.000 1.255 59 W HN -0.058 8.435 8.180 0.522 0.000 0.436 60 W N 6.861 127.803 121.300 -0.597 0.000 3.083 60 W HA 0.221 4.571 4.660 -0.517 0.000 0.333 60 W C -1.197 174.907 176.519 -0.692 0.000 1.217 60 W CA -0.998 56.014 57.345 -0.556 0.000 1.170 60 W CB 3.522 32.856 29.460 -0.211 0.000 1.437 60 W HN 0.097 8.085 8.180 -0.319 0.000 0.557 61 E N 2.183 122.044 120.200 -0.565 0.000 2.370 61 E HA 0.086 4.214 4.350 -0.370 0.000 0.194 61 E C -0.210 176.384 176.600 -0.011 0.000 1.057 61 E CA -0.226 55.979 56.400 -0.325 0.000 1.011 61 E CB -0.327 29.163 29.700 -0.350 0.000 1.132 61 E HN 0.141 7.943 8.360 -0.929 0.000 0.450 62 E N -1.081 119.240 120.200 0.201 0.000 2.472 62 E HA -0.124 4.346 4.350 0.200 0.000 0.200 62 E C -0.110 176.544 176.600 0.090 0.000 1.046 62 E CA 0.615 57.129 56.400 0.189 0.000 0.871 62 E CB 0.104 29.911 29.700 0.179 0.000 0.806 62 E HN -0.077 8.376 8.360 0.318 0.099 0.533 63 G N -2.644 106.183 108.800 0.044 0.000 2.592 63 G HA2 -0.150 3.840 3.960 0.050 0.000 0.685 63 G HA3 -0.150 3.873 3.960 0.104 0.000 0.685 63 G C -1.822 173.080 174.900 0.003 0.000 1.278 63 G CA -0.736 44.397 45.100 0.054 0.000 0.822 63 G HN -0.505 7.719 8.290 0.004 0.069 0.652 64 G N -1.700 107.084 108.800 -0.025 0.000 3.176 64 G HA2 0.534 4.413 3.960 -0.135 0.000 0.272 64 G HA3 0.534 4.435 3.960 -0.098 0.000 0.272 64 G C -3.068 171.654 174.900 -0.298 0.000 1.349 64 G CA -0.943 44.081 45.100 -0.126 0.000 0.953 64 G HN -0.274 8.028 8.290 0.020 0.000 0.559 65 R N -2.534 117.735 120.500 -0.386 0.000 2.604 65 R HA 0.218 4.118 4.340 -0.733 0.000 0.270 65 R C -2.478 173.568 176.300 -0.423 0.000 1.052 65 R CA -0.847 54.857 56.100 -0.659 0.000 0.902 65 R CB 2.938 32.620 30.300 -1.029 0.000 1.233 65 R HN -0.078 8.028 8.270 -0.275 0.000 0.455 66 V N -3.247 116.446 119.914 -0.369 0.000 2.962 66 V HA 1.042 5.004 4.120 -0.459 -0.117 0.313 66 V C -2.588 173.314 176.094 -0.321 0.000 1.099 66 V CA -3.269 58.808 62.300 -0.372 0.000 0.971 66 V CB 3.681 35.385 31.823 -0.198 0.000 1.028 66 V HN 0.802 8.665 8.190 -0.380 0.099 0.430 67 V N 2.942 122.622 119.914 -0.391 0.000 2.487 67 V HA 0.547 4.702 4.120 -0.136 -0.117 0.298 67 V C -1.092 174.884 176.094 -0.197 0.000 1.028 67 V CA -1.401 60.766 62.300 -0.222 0.000 0.860 67 V CB 2.138 33.843 31.823 -0.196 0.000 0.991 67 V HN 0.933 8.648 8.190 -0.565 0.136 0.427 68 V N 5.127 125.007 119.914 -0.058 0.000 2.769 68 V HA 0.513 4.781 4.120 0.012 -0.141 0.312 68 V C -1.444 174.663 176.094 0.021 0.000 1.061 68 V CA -2.771 59.541 62.300 0.021 0.000 0.931 68 V CB 3.709 35.605 31.823 0.122 0.000 1.010 68 V HN 1.079 9.153 8.190 -0.025 0.101 0.433 69 E N 5.836 126.054 120.200 0.030 0.000 2.383 69 E HA -0.137 4.365 4.350 0.009 -0.148 0.264 69 E C -1.194 175.421 176.600 0.026 0.000 1.050 69 E CA 1.344 57.757 56.400 0.020 0.000 0.896 69 E CB 0.988 30.702 29.700 0.023 0.000 0.982 69 E HN 0.757 9.013 8.360 0.047 0.132 0.424 70 K N 2.807 123.218 120.400 0.018 0.000 2.368 70 K HA -0.072 4.256 4.320 0.014 0.000 0.217 70 K C -1.713 174.894 176.600 0.012 0.000 2.774 70 K CA 0.213 56.510 56.287 0.016 0.000 1.374 70 K CB 0.892 33.405 32.500 0.022 0.000 3.019 70 K HN 0.231 8.362 8.250 0.013 0.127 0.325 71 R N -0.355 120.153 120.500 0.013 0.000 1.270 71 R HA -0.310 4.121 4.340 0.013 -0.083 0.409 71 R C -0.207 176.099 176.300 0.009 0.000 1.343 71 R CA 1.265 57.371 56.100 0.011 0.000 1.285 71 R CB -0.569 29.736 30.300 0.007 0.000 3.625 71 R HN 0.222 8.503 8.270 0.017 0.000 0.485 72 G N 2.235 111.041 108.800 0.010 0.000 2.258 72 G HA2 -0.276 3.688 3.960 0.007 0.000 0.233 72 G HA3 -0.276 3.687 3.960 0.006 0.000 0.233 72 G C -1.494 173.411 174.900 0.008 0.000 1.006 72 G CA -0.056 45.049 45.100 0.007 0.000 0.620 72 G HN 0.487 8.784 8.290 0.012 0.000 0.511 73 T N -2.802 111.758 114.554 0.010 0.000 2.927 73 T HA 0.254 4.607 4.350 0.005 0.000 0.281 73 T C -0.922 173.787 174.700 0.014 0.000 0.998 73 T CA -0.907 61.199 62.100 0.009 0.000 1.019 73 T CB 1.291 70.163 68.868 0.007 0.000 1.061 73 T HN -0.240 7.911 8.240 0.012 0.096 0.518 74 K N 0.244 120.651 120.400 0.013 0.000 4.260 74 K HA 0.210 4.545 4.320 0.025 0.000 0.295 74 K C 1.445 178.057 176.600 0.021 0.000 1.029 74 K CA 0.461 56.759 56.287 0.019 0.000 1.752 74 K CB 0.685 33.193 32.500 0.013 0.000 3.226 74 K HN -0.059 8.195 8.250 0.007 0.000 0.891 75 T N 2.193 116.758 114.554 0.018 0.000 2.759 75 T HA -0.303 4.066 4.350 0.031 0.000 0.269 75 T C 1.741 176.445 174.700 0.006 0.000 1.042 75 T CA 4.445 66.558 62.100 0.020 0.000 1.140 75 T CB -0.281 68.599 68.868 0.020 0.000 0.864 75 T HN 0.174 8.423 8.240 0.015 0.000 0.455 76 K N 1.083 121.479 120.400 -0.006 0.000 2.074 76 K HA -0.308 3.983 4.320 -0.048 0.000 0.209 76 K C 2.005 178.589 176.600 -0.027 0.000 1.048 76 K CA 3.062 59.333 56.287 -0.028 0.000 0.926 76 K CB -0.888 31.598 32.500 -0.023 0.000 0.713 76 K HN 0.015 8.256 8.250 -0.001 0.009 0.444 77 L N -0.365 120.856 121.223 -0.003 0.000 2.046 77 L HA -0.283 4.058 4.340 0.001 0.000 0.208 77 L C 1.631 178.511 176.870 0.016 0.000 1.077 77 L CA 3.195 58.040 54.840 0.009 0.000 0.747 77 L CB -0.175 41.901 42.059 0.027 0.000 0.896 77 L HN -0.484 7.651 8.230 0.005 0.098 0.432 78 M N -0.846 118.770 119.600 0.028 0.000 2.117 78 M HA -0.477 4.043 4.480 0.066 0.000 0.262 78 M C 2.180 178.492 176.300 0.020 0.000 1.065 78 M CA 4.439 59.767 55.300 0.046 0.000 1.114 78 M CB -0.366 32.269 32.600 0.058 0.000 1.361 78 M HN -0.641 7.584 8.290 0.028 0.082 0.408 79 I N 1.473 122.029 120.570 -0.024 0.000 2.163 79 I HA -0.537 3.597 4.170 -0.061 0.000 0.243 79 I C 1.755 177.780 176.117 -0.155 0.000 1.085 79 I CA 3.913 65.141 61.300 -0.119 0.000 1.347 79 I CB -0.177 37.707 38.000 -0.193 0.000 1.044 79 I HN 0.802 8.799 8.210 -0.020 0.201 0.408 80 E N -0.625 119.510 120.200 -0.108 0.000 2.072 80 E HA -0.403 3.874 4.350 -0.122 0.000 0.191 80 E C 2.529 179.111 176.600 -0.031 0.000 0.985 80 E CA 3.166 59.516 56.400 -0.082 0.000 0.801 80 E CB -0.032 29.636 29.700 -0.052 0.000 0.750 80 E HN -0.213 8.031 8.360 -0.083 0.067 0.452 81 L N -0.236 120.989 121.223 0.003 0.000 2.042 81 L HA -0.380 3.973 4.340 0.021 0.000 0.210 81 L C 1.423 178.306 176.870 0.022 0.000 1.076 81 L CA 3.381 58.237 54.840 0.027 0.000 0.749 81 L CB -0.264 41.836 42.059 0.069 0.000 0.893 81 L HN 0.532 8.579 8.230 0.007 0.188 0.432 82 A N -1.942 120.904 122.820 0.043 0.000 1.969 82 A HA -0.375 3.993 4.320 0.079 0.000 0.218 82 A C 1.742 179.382 177.584 0.094 0.000 1.169 82 A CA 3.189 55.279 52.037 0.089 0.000 0.635 82 A CB -0.847 18.250 19.000 0.160 0.000 0.810 82 A HN 0.633 8.692 8.150 0.035 0.112 0.445 83 R N -1.052 119.469 120.500 0.036 0.000 2.080 83 R HA -0.368 4.033 4.340 0.101 0.000 0.236 83 R C 2.423 178.742 176.300 0.032 0.000 1.137 83 R CA 3.569 59.688 56.100 0.031 0.000 0.943 83 R CB -0.148 30.121 30.300 -0.052 0.000 0.846 83 R HN -0.072 8.039 8.270 -0.011 0.153 0.431 84 K N -1.566 118.836 120.400 0.002 0.000 2.044 84 K HA -0.219 4.097 4.320 -0.006 0.000 0.204 84 K C 2.551 179.138 176.600 -0.021 0.000 1.049 84 K CA 3.090 59.368 56.287 -0.015 0.000 0.945 84 K CB 0.074 32.551 32.500 -0.038 0.000 0.724 84 K HN -0.626 7.620 8.250 -0.006 0.000 0.440 85 I N -0.147 120.406 120.570 -0.029 0.000 2.226 85 I HA -0.339 3.933 4.170 -0.067 -0.141 0.245 85 I C 1.719 177.842 176.117 0.010 0.000 1.100 85 I CA 2.237 63.518 61.300 -0.032 0.000 1.374 85 I CB -0.326 37.658 38.000 -0.027 0.000 1.057 85 I HN 0.282 8.476 8.210 -0.025 0.000 0.413 86 A N -1.744 121.102 122.820 0.043 0.000 2.024 86 A HA -0.362 3.987 4.320 0.048 0.000 0.220 86 A C 2.008 179.614 177.584 0.036 0.000 1.164 86 A CA 3.201 55.272 52.037 0.056 0.000 0.643 86 A CB -0.888 18.178 19.000 0.110 0.000 0.806 86 A HN 0.687 8.727 8.150 0.056 0.144 0.451 87 E N -0.425 119.792 120.200 0.029 0.000 2.015 87 E HA -0.331 4.236 4.350 0.022 -0.204 0.191 87 E C 2.699 179.304 176.600 0.009 0.000 0.991 87 E CA 2.667 59.077 56.400 0.018 0.000 0.802 87 E CB -0.077 29.630 29.700 0.012 0.000 0.759 87 E HN -0.680 7.555 8.360 0.028 0.141 0.447 88 I N -0.019 120.552 120.570 0.002 0.000 2.118 88 I HA -0.564 3.607 4.170 0.002 0.000 0.241 88 I C 1.628 177.750 176.117 0.008 0.000 1.070 88 I CA 5.079 66.381 61.300 0.003 0.000 1.327 88 I CB -0.291 37.709 38.000 0.000 0.000 1.034 88 I HN -0.717 7.490 8.210 -0.004 0.000 0.405 89 R N -1.177 119.331 120.500 0.014 0.000 2.091 89 R HA -0.468 3.880 4.340 0.014 0.000 0.238 89 R C 1.895 178.198 176.300 0.005 0.000 1.136 89 R CA 3.702 59.810 56.100 0.013 0.000 0.959 89 R CB -0.445 29.867 30.300 0.020 0.000 0.856 89 R HN -0.334 7.945 8.270 0.016 0.000 0.437 90 E N -1.056 119.148 120.200 0.007 0.000 2.160 90 E HA -0.338 4.011 4.350 -0.000 0.000 0.195 90 E C 2.477 179.076 176.600 -0.002 0.000 0.991 90 E CA 2.971 59.373 56.400 0.003 0.000 0.810 90 E CB -0.389 29.316 29.700 0.009 0.000 0.742 90 E HN -0.061 8.144 8.360 0.012 0.162 0.466 91 Q N -1.391 118.407 119.800 -0.002 0.000 2.123 91 Q HA -0.273 4.063 4.340 -0.006 0.000 0.199 91 Q C 2.291 178.283 176.000 -0.015 0.000 0.966 91 Q CA 2.762 58.561 55.803 -0.007 0.000 0.845 91 Q CB 0.056 28.790 28.738 -0.006 0.000 0.907 91 Q HN 0.420 8.436 8.270 0.001 0.255 0.439 92 K N -0.500 119.890 120.400 -0.018 0.000 2.097 92 K HA -0.355 3.942 4.320 -0.039 0.000 0.206 92 K C 1.545 178.132 176.600 -0.022 0.000 1.049 92 K CA 3.116 59.385 56.287 -0.029 0.000 0.933 92 K CB -0.155 32.326 32.500 -0.032 0.000 0.717 92 K HN -0.216 7.933 8.250 -0.012 0.094 0.442 93 R N -2.749 117.742 120.500 -0.015 0.000 2.081 93 R HA -0.313 4.019 4.340 -0.014 0.000 0.235 93 R C 1.675 177.967 176.300 -0.013 0.000 1.131 93 R CA 2.797 58.889 56.100 -0.013 0.000 0.960 93 R CB -0.067 30.227 30.300 -0.010 0.000 0.856 93 R HN -0.654 7.599 8.270 -0.012 0.010 0.436 94 E N -3.011 117.182 120.200 -0.012 0.000 2.118 94 E HA -0.207 4.137 4.350 -0.010 0.000 0.195 94 E C 0.584 177.176 176.600 -0.013 0.000 0.992 94 E CA 1.815 58.209 56.400 -0.011 0.000 0.804 94 E CB 0.355 30.050 29.700 -0.009 0.000 0.741 94 E HN -0.693 7.660 8.360 -0.011 0.000 0.458 95 Q N -1.444 118.346 119.800 -0.017 0.000 2.306 95 Q HA 0.165 4.495 4.340 -0.016 0.000 0.265 95 Q C -1.673 174.314 176.000 -0.023 0.000 1.022 95 Q CA -0.744 55.048 55.803 -0.019 0.000 0.853 95 Q CB 2.750 31.475 28.738 -0.022 0.000 1.327 95 Q HN -0.679 7.567 8.270 -0.018 0.014 0.449 96 K N -1.162 119.225 120.400 -0.022 0.000 2.433 96 K HA 0.433 4.737 4.320 -0.027 0.000 0.252 96 K C -0.018 176.567 176.600 -0.024 0.000 1.015 96 K CA -1.893 54.380 56.287 -0.023 0.000 0.860 96 K CB 2.810 35.299 32.500 -0.018 0.000 1.359 96 K HN -0.097 8.141 8.250 -0.019 0.000 0.452 97 K N -1.251 119.134 120.400 -0.026 0.000 2.127 97 K HA -0.400 3.902 4.320 -0.030 0.000 0.208 97 K C 1.298 177.885 176.600 -0.021 0.000 1.047 97 K CA 3.223 59.495 56.287 -0.026 0.000 0.927 97 K CB -0.638 31.847 32.500 -0.024 0.000 0.716 97 K HN 0.567 8.802 8.250 -0.026 0.000 0.450 98 D N -1.746 118.643 120.400 -0.018 0.000 2.117 98 D HA -0.201 4.430 4.640 -0.014 0.000 0.197 98 D C 1.796 178.087 176.300 -0.015 0.000 0.987 98 D CA 3.066 57.057 54.000 -0.015 0.000 0.829 98 D CB -0.547 40.246 40.800 -0.013 0.000 0.961 98 D HN 0.306 8.652 8.370 -0.018 0.014 0.460 99 K N -3.072 117.318 120.400 -0.016 0.000 2.372 99 K HA 0.062 4.374 4.320 -0.013 0.000 0.200 99 K C 0.936 177.526 176.600 -0.017 0.000 1.022 99 K CA 0.353 56.631 56.287 -0.015 0.000 1.125 99 K CB -0.137 32.355 32.500 -0.013 0.000 0.855 99 K HN -0.516 7.640 8.250 -0.016 0.084 0.524 100 K N 0.414 120.801 120.400 -0.020 0.000 1.991 100 K HA -0.140 4.165 4.320 -0.025 0.000 0.207 100 K C 1.194 177.781 176.600 -0.021 0.000 1.045 100 K CA 2.654 58.926 56.287 -0.024 0.000 0.937 100 K CB 0.213 32.695 32.500 -0.030 0.000 0.720 100 K HN 0.246 8.280 8.250 -0.021 0.204 0.438 101 K N -3.620 116.768 120.400 -0.020 0.000 2.446 101 K HA 0.056 4.366 4.320 -0.017 0.000 0.238 101 K C -0.218 176.373 176.600 -0.014 0.000 1.193 101 K CA 0.083 56.360 56.287 -0.017 0.000 0.782 101 K CB 1.117 33.606 32.500 -0.019 0.000 1.506 101 K HN -0.336 7.902 8.250 -0.020 0.000 0.417 102 K N 1.609 122.001 120.400 -0.014 0.000 2.172 102 K HA -0.003 4.311 4.320 -0.011 0.000 0.276 102 K C -0.841 175.752 176.600 -0.012 0.000 1.013 102 K CA -0.520 55.760 56.287 -0.012 0.000 0.913 102 K CB 0.718 33.211 32.500 -0.012 0.000 1.055 102 K HN -0.026 8.214 8.250 -0.016 0.000 0.461 103 K N 2.619 123.013 120.400 -0.010 0.000 2.174 103 K HA 0.137 4.621 4.320 -0.010 -0.170 0.275 103 K C 0.158 176.753 176.600 -0.009 0.000 1.015 103 K CA -0.232 56.049 56.287 -0.009 0.000 0.933 103 K CB 0.870 33.365 32.500 -0.008 0.000 1.025 103 K HN 0.118 8.363 8.250 -0.009 0.000 0.463 104 K N 0.000 120.395 120.400 -0.009 0.000 2.780 104 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 104 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 104 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 104 K HN 0.000 8.245 8.250 -0.009 0.000 0.543