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 1kvv_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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 0.534 120.940 120.400 0.010 0.000 2.209 2 K HA 0.325 4.651 4.320 0.009 0.000 0.252 2 K C -1.686 174.925 176.600 0.018 0.000 1.062 2 K CA -1.300 54.994 56.287 0.011 0.000 1.003 2 K CB 2.332 34.837 32.500 0.008 0.000 1.495 2 K HN -0.571 7.686 8.250 0.012 0.000 0.641 3 E N -1.502 118.709 120.200 0.019 0.000 2.248 3 E HA 0.231 4.603 4.350 0.036 0.000 0.267 3 E C -1.919 174.700 176.600 0.031 0.000 0.877 3 E CA -0.661 55.756 56.400 0.029 0.000 0.759 3 E CB 2.381 32.097 29.700 0.026 0.000 1.182 3 E HN 0.084 8.453 8.360 0.015 0.000 0.418 4 S N 1.718 117.445 115.700 0.045 0.000 2.538 4 S HA 0.280 4.763 4.470 0.023 0.000 0.288 4 S C -1.935 172.702 174.600 0.063 0.000 1.108 4 S CA -1.498 56.725 58.200 0.037 0.000 0.971 4 S CB 1.722 64.937 63.200 0.025 0.000 1.041 4 S HN 0.451 8.722 8.310 0.059 0.074 0.483 5 V N 5.962 125.910 119.914 0.056 0.000 2.417 5 V HA 0.097 4.305 4.120 0.148 0.000 0.291 5 V C -1.167 174.969 176.094 0.071 0.000 1.024 5 V CA -0.961 61.407 62.300 0.114 0.000 0.861 5 V CB 0.779 32.693 31.823 0.152 0.000 0.985 5 V HN 0.294 8.500 8.190 0.027 0.000 0.436 6 V N 6.341 126.338 119.914 0.139 0.000 2.709 6 V HA 0.212 4.269 4.120 -0.105 0.000 0.308 6 V C -1.518 174.775 176.094 0.332 0.000 1.062 6 V CA -1.718 60.623 62.300 0.068 0.000 0.901 6 V CB 3.898 35.718 31.823 -0.005 0.000 1.003 6 V HN 1.104 9.299 8.190 0.195 0.112 0.425 7 W N 3.111 124.403 121.300 -0.014 0.000 2.390 7 W HA 0.490 5.152 4.660 0.003 0.000 0.362 7 W C 1.197 177.704 176.519 -0.020 0.000 1.206 7 W CA -1.709 55.631 57.345 -0.008 0.000 1.355 7 W CB 0.921 30.378 29.460 -0.004 0.000 1.278 7 W HN 0.390 8.586 8.180 0.027 0.000 0.653 8 T N 1.005 115.687 114.554 0.214 0.000 2.821 8 T HA -0.343 4.049 4.350 0.070 0.000 0.267 8 T C 1.059 175.821 174.700 0.102 0.000 1.046 8 T CA 3.697 65.861 62.100 0.106 0.000 1.139 8 T CB -0.454 68.453 68.868 0.066 0.000 0.871 8 T HN 0.170 8.527 8.240 0.195 0.000 0.454 9 V N -3.606 116.399 119.914 0.152 0.000 2.427 9 V HA -0.373 3.793 4.120 0.077 0.000 0.248 9 V C 1.683 177.829 176.094 0.086 0.000 1.051 9 V CA 2.423 64.794 62.300 0.119 0.000 1.048 9 V CB -1.048 30.879 31.823 0.172 0.000 0.666 9 V HN 0.096 8.400 8.190 0.212 0.014 0.456 10 N N 1.273 120.025 118.700 0.088 0.000 2.021 10 N HA -0.324 4.649 4.740 -0.013 -0.241 0.198 10 N C 1.979 177.489 175.510 0.001 0.000 1.041 10 N CA 2.963 56.015 53.050 0.003 0.000 0.862 10 N CB -1.021 37.433 38.487 -0.055 0.000 1.048 10 N HN -0.320 8.156 8.380 0.160 0.000 0.427 11 L N -2.564 118.660 121.223 0.002 0.000 2.633 11 L HA -0.089 4.248 4.340 -0.005 0.000 0.235 11 L C -1.608 175.269 176.870 0.011 0.000 1.163 11 L CA 0.491 55.329 54.840 -0.003 0.000 0.859 11 L CB 0.255 42.301 42.059 -0.021 0.000 0.973 11 L HN -0.585 7.650 8.230 0.008 0.000 0.451 12 D N -2.914 117.497 120.400 0.019 0.000 2.249 12 D HA 0.275 5.214 4.640 0.016 -0.289 0.246 12 D C 1.201 177.510 176.300 0.015 0.000 1.114 12 D CA -1.356 52.655 54.000 0.018 0.000 0.854 12 D CB 0.826 41.641 40.800 0.025 0.000 1.132 12 D HN -0.451 7.709 8.370 0.025 0.225 0.461 13 S N 8.468 124.174 115.700 0.010 0.000 2.387 13 S HA -0.247 4.226 4.470 0.006 0.000 0.226 13 S C 1.381 175.985 174.600 0.006 0.000 1.026 13 S CA 2.635 60.839 58.200 0.005 0.000 0.972 13 S CB 0.171 63.371 63.200 -0.001 0.000 0.814 13 S HN 0.205 8.521 8.310 0.010 0.000 0.477 14 K N -1.525 118.879 120.400 0.006 0.000 2.281 14 K HA -0.235 4.088 4.320 0.005 0.000 0.203 14 K C -0.049 176.558 176.600 0.012 0.000 1.046 14 K CA 1.573 57.864 56.287 0.007 0.000 0.938 14 K CB 0.093 32.596 32.500 0.004 0.000 0.737 14 K HN -0.633 7.791 8.250 0.006 -0.170 0.458 15 K N -0.282 120.129 120.400 0.017 0.000 2.267 15 K HA 0.043 4.379 4.320 0.027 0.000 0.282 15 K C -0.614 176.000 176.600 0.023 0.000 1.078 15 K CA -1.449 54.854 56.287 0.026 0.000 0.903 15 K CB -0.324 32.198 32.500 0.037 0.000 1.111 15 K HN -0.826 7.264 8.250 0.016 0.170 0.475 16 S N 3.957 119.671 115.700 0.023 0.000 2.617 16 S HA -0.140 4.337 4.470 0.012 0.000 0.255 16 S C 1.154 175.766 174.600 0.019 0.000 1.318 16 S CA 0.282 58.493 58.200 0.018 0.000 0.978 16 S CB 1.135 64.347 63.200 0.019 0.000 0.961 16 S HN 0.150 8.475 8.310 0.025 0.000 0.582 17 R N 1.268 121.775 120.500 0.011 0.000 2.103 17 R HA -0.392 3.946 4.340 -0.003 0.000 0.242 17 R C 2.329 178.639 176.300 0.017 0.000 1.142 17 R CA 3.614 59.717 56.100 0.006 0.000 0.960 17 R CB -0.377 29.923 30.300 0.001 0.000 0.858 17 R HN 0.494 8.770 8.270 0.009 0.000 0.439 18 A N -0.980 121.856 122.820 0.026 0.000 1.933 18 A HA -0.129 4.214 4.320 0.037 0.000 0.218 18 A C 1.190 178.809 177.584 0.058 0.000 1.175 18 A CA 2.183 54.243 52.037 0.039 0.000 0.628 18 A CB -1.062 17.960 19.000 0.038 0.000 0.814 18 A HN 0.009 8.165 8.150 0.023 0.008 0.444 19 E N -3.923 116.312 120.200 0.057 0.000 2.204 19 E HA -0.180 4.222 4.350 0.086 0.000 0.194 19 E C 0.680 177.343 176.600 0.105 0.000 0.989 19 E CA 0.456 56.902 56.400 0.077 0.000 0.824 19 E CB 0.556 30.292 29.700 0.059 0.000 0.756 19 E HN -0.495 7.793 8.360 0.044 0.098 0.477 20 G N -1.121 107.721 108.800 0.071 0.000 2.766 20 G HA2 -0.220 3.743 3.960 0.005 0.000 0.208 20 G HA3 -0.220 3.821 3.960 0.135 0.000 0.208 20 G C -2.527 172.380 174.900 0.013 0.000 0.991 20 G CA -0.306 44.827 45.100 0.054 0.000 1.212 20 G HN -0.227 7.952 8.290 0.046 0.139 0.617 21 R N 1.297 121.788 120.500 -0.014 0.000 2.387 21 R HA 0.272 4.743 4.340 -0.010 -0.136 0.314 21 R C -0.523 175.747 176.300 -0.049 0.000 0.958 21 R CA -1.361 54.727 56.100 -0.020 0.000 0.846 21 R CB 1.515 31.812 30.300 -0.004 0.000 1.147 21 R HN -0.497 7.765 8.270 -0.015 0.000 0.447 22 R N 4.308 124.773 120.500 -0.059 0.000 2.566 22 R HA 0.211 4.510 4.340 -0.068 0.000 0.388 22 R C -1.663 174.611 176.300 -0.045 0.000 0.989 22 R CA -0.520 55.537 56.100 -0.072 0.000 1.164 22 R CB 1.574 31.800 30.300 -0.123 0.000 1.459 22 R HN -0.122 8.007 8.270 -0.049 0.112 0.553 23 I N 0.041 120.597 120.570 -0.023 0.000 2.493 23 I HA 0.361 4.530 4.170 -0.002 0.000 0.298 23 I C -2.928 173.202 176.117 0.023 0.000 0.998 23 I CA -4.478 56.823 61.300 0.002 0.000 1.137 23 I CB 3.926 41.930 38.000 0.007 0.000 1.310 23 I HN -0.856 7.342 8.210 -0.020 0.000 0.445 24 P HA 0.295 4.736 4.420 0.035 0.000 0.275 24 P C -0.603 176.730 177.300 0.055 0.000 1.228 24 P CA -0.752 62.386 63.100 0.063 0.000 0.786 24 P CB 1.016 32.784 31.700 0.113 0.000 0.927 25 R N 2.357 122.867 120.500 0.016 0.000 2.152 25 R HA -0.288 4.046 4.340 -0.010 0.000 0.232 25 R C 2.052 178.310 176.300 -0.070 0.000 1.117 25 R CA 2.954 59.043 56.100 -0.018 0.000 0.981 25 R CB -0.081 30.204 30.300 -0.026 0.000 0.870 25 R HN 0.510 8.787 8.270 0.012 0.000 0.451 26 R N -2.134 118.305 120.500 -0.101 0.000 2.091 26 R HA -0.227 3.903 4.340 -0.351 0.000 0.238 26 R C 0.748 176.668 176.300 -0.634 0.000 1.136 26 R CA 2.468 58.343 56.100 -0.374 0.000 0.959 26 R CB -0.069 30.019 30.300 -0.353 0.000 0.856 26 R HN 0.298 8.524 8.270 -0.029 0.027 0.437 27 F N -4.634 115.306 119.950 -0.016 0.000 2.683 27 F HA 0.099 4.617 4.527 -0.014 0.000 0.306 27 F C -0.681 175.108 175.800 -0.019 0.000 1.102 27 F CA -1.098 56.892 58.000 -0.017 0.000 1.244 27 F CB 0.531 39.519 39.000 -0.019 0.000 1.029 27 F HN -0.856 7.553 8.300 0.182 0.000 0.545 28 A N 1.040 123.912 122.820 0.086 0.000 2.425 28 A HA -0.006 4.352 4.320 0.062 0.000 0.249 28 A C -0.971 176.631 177.584 0.029 0.000 1.084 28 A CA -0.190 51.878 52.037 0.052 0.000 0.781 28 A CB 0.987 20.001 19.000 0.024 0.000 1.019 28 A HN -0.685 7.306 8.150 0.037 0.181 0.490 29 V N -2.560 117.370 119.914 0.027 0.000 2.328 29 V HA 0.489 4.618 4.120 0.016 0.000 0.278 29 V C -2.130 173.972 176.094 0.013 0.000 1.021 29 V CA -4.480 57.832 62.300 0.019 0.000 0.838 29 V CB 0.766 32.603 31.823 0.023 0.000 0.999 29 V HN -0.060 8.146 8.190 0.027 0.000 0.447 30 P HA 0.086 4.673 4.420 0.006 -0.164 0.271 30 P C -0.571 176.734 177.300 0.008 0.000 1.220 30 P CA -0.497 62.606 63.100 0.005 0.000 0.768 30 P CB -0.026 31.674 31.700 -0.001 0.000 0.848 31 N N 2.609 121.314 118.700 0.009 0.000 3.585 31 N HA -0.431 4.313 4.740 0.006 0.000 0.280 31 N C -0.991 174.530 175.510 0.019 0.000 1.982 31 N CA 0.505 53.561 53.050 0.010 0.000 2.260 31 N CB 0.056 38.547 38.487 0.008 0.000 0.635 31 N HN 0.516 9.455 8.380 0.008 -0.555 0.546 32 V N -3.516 116.410 119.914 0.021 0.000 2.763 32 V HA -0.139 3.997 4.120 0.026 0.000 0.306 32 V C -0.395 175.725 176.094 0.043 0.000 1.059 32 V CA -0.072 62.245 62.300 0.028 0.000 1.138 32 V CB 0.497 32.337 31.823 0.027 0.000 0.940 32 V HN -0.038 8.161 8.190 0.016 0.000 0.489 33 K N 5.722 126.156 120.400 0.057 0.000 2.535 33 K HA 0.305 4.698 4.320 0.122 0.000 0.253 33 K C -0.544 176.113 176.600 0.096 0.000 0.953 33 K CA -1.742 54.608 56.287 0.105 0.000 0.863 33 K CB 2.038 34.605 32.500 0.111 0.000 1.111 33 K HN -0.502 7.956 8.250 0.046 -0.181 0.431 34 L N 7.285 128.538 121.223 0.051 0.000 2.043 34 L HA -0.391 3.949 4.340 -0.000 0.000 0.212 34 L C 0.668 177.488 176.870 -0.082 0.000 1.075 34 L CA 3.620 58.426 54.840 -0.057 0.000 0.752 34 L CB 0.106 42.055 42.059 -0.185 0.000 0.891 34 L HN 0.714 8.986 8.230 0.070 0.000 0.432 35 H N -3.666 115.430 119.070 0.043 0.000 2.387 35 H HA -0.369 4.213 4.556 0.043 0.000 0.299 35 H C 1.826 177.185 175.328 0.052 0.000 1.099 35 H CA 3.891 59.964 56.048 0.042 0.000 1.315 35 H CB -0.466 29.314 29.762 0.030 0.000 1.380 35 H HN 0.089 8.363 8.280 -0.003 0.004 0.513 36 E N 0.009 120.309 120.200 0.167 0.000 2.051 36 E HA -0.262 4.153 4.350 0.108 0.000 0.189 36 E C 1.917 178.576 176.600 0.099 0.000 0.979 36 E CA 2.383 58.848 56.400 0.108 0.000 0.803 36 E CB -0.057 29.689 29.700 0.077 0.000 0.761 36 E HN -0.402 7.930 8.360 0.179 0.135 0.451 37 L N -0.182 121.098 121.223 0.094 0.000 1.994 37 L HA -0.408 3.917 4.340 -0.026 0.000 0.208 37 L C 2.171 179.286 176.870 0.408 0.000 1.071 37 L CA 3.176 58.095 54.840 0.132 0.000 0.745 37 L CB 0.073 42.204 42.059 0.120 0.000 0.892 37 L HN -0.031 8.248 8.230 0.081 0.000 0.431 38 V N -2.381 117.699 119.914 0.276 0.000 2.270 38 V HA -0.474 3.765 4.120 0.198 0.000 0.245 38 V C 2.029 178.213 176.094 0.150 0.000 1.043 38 V CA 4.116 66.531 62.300 0.191 0.000 1.014 38 V CB -0.797 31.058 31.823 0.052 0.000 0.645 38 V HN -0.205 8.084 8.190 0.165 0.000 0.447 39 E N -0.310 119.962 120.200 0.120 0.000 2.219 39 E HA -0.416 3.977 4.350 0.072 0.000 0.198 39 E C 1.932 178.605 176.600 0.121 0.000 0.998 39 E CA 3.006 59.466 56.400 0.100 0.000 0.818 39 E CB -0.280 29.482 29.700 0.103 0.000 0.741 39 E HN -0.545 7.879 8.360 0.106 0.000 0.477 40 A N -1.491 121.434 122.820 0.175 0.000 1.855 40 A HA -0.264 4.124 4.320 0.113 0.000 0.215 40 A C 1.701 179.415 177.584 0.216 0.000 1.191 40 A CA 3.251 55.392 52.037 0.173 0.000 0.613 40 A CB -0.951 18.143 19.000 0.157 0.000 0.829 40 A HN -0.468 7.665 8.150 0.205 0.140 0.442 41 S N -1.375 114.537 115.700 0.353 0.000 2.382 41 S HA -0.324 4.295 4.470 0.247 0.000 0.228 41 S C 2.088 176.715 174.600 0.044 0.000 1.027 41 S CA 2.945 61.252 58.200 0.178 0.000 0.991 41 S CB -0.408 62.663 63.200 -0.214 0.000 0.823 41 S HN -0.597 8.051 8.310 0.563 0.000 0.469 42 K N 0.237 120.658 120.400 0.035 0.000 2.152 42 K HA -0.254 4.057 4.320 -0.015 0.000 0.206 42 K C 1.498 178.112 176.600 0.024 0.000 1.048 42 K CA 2.833 59.126 56.287 0.011 0.000 0.933 42 K CB -0.177 32.334 32.500 0.019 0.000 0.721 42 K HN -0.576 7.697 8.250 0.064 0.016 0.447 43 E N -2.963 117.263 120.200 0.045 0.000 2.153 43 E HA -0.218 4.150 4.350 0.030 0.000 0.194 43 E C 1.221 177.840 176.600 0.031 0.000 0.988 43 E CA 2.104 58.527 56.400 0.038 0.000 0.811 43 E CB -0.070 29.659 29.700 0.049 0.000 0.746 43 E HN -0.465 7.817 8.360 0.064 0.116 0.466 44 L N -3.117 118.128 121.223 0.036 0.000 2.616 44 L HA 0.124 4.477 4.340 0.022 0.000 0.229 44 L C 0.835 177.713 176.870 0.013 0.000 1.110 44 L CA -0.070 54.786 54.840 0.027 0.000 0.884 44 L CB 1.258 43.343 42.059 0.042 0.000 1.115 44 L HN -0.626 7.512 8.230 0.050 0.122 0.481 45 G N -0.170 108.632 108.800 0.003 0.000 2.196 45 G HA2 -0.413 3.533 3.960 -0.024 0.000 0.268 45 G HA3 -0.413 3.540 3.960 -0.011 0.000 0.268 45 G C -1.099 173.784 174.900 -0.027 0.000 0.975 45 G CA 1.036 46.127 45.100 -0.015 0.000 0.648 45 G HN -0.087 8.030 8.290 0.009 0.178 0.538 46 L N -3.966 117.247 121.223 -0.017 0.000 3.630 46 L HA 0.102 4.410 4.340 -0.053 0.000 0.241 46 L C -1.926 174.951 176.870 0.012 0.000 0.991 46 L CA 1.187 56.013 54.840 -0.022 0.000 1.324 46 L CB 0.469 42.519 42.059 -0.016 0.000 1.874 46 L HN -0.587 7.537 8.230 0.002 0.107 0.683 47 K N 4.110 124.530 120.400 0.033 0.000 2.864 47 K HA 0.032 4.397 4.320 0.075 0.000 0.192 47 K C -1.876 174.838 176.600 0.190 0.000 1.576 47 K CA 0.317 56.668 56.287 0.108 0.000 1.283 47 K CB 2.245 34.837 32.500 0.154 0.000 1.778 47 K HN -0.070 8.172 8.250 -0.014 0.000 0.611 48 F N -3.233 116.719 119.950 0.002 0.000 2.692 48 F HA 0.879 5.472 4.527 0.007 -0.062 0.320 48 F C -2.349 173.455 175.800 0.006 0.000 1.123 48 F CA -1.861 56.142 58.000 0.006 0.000 0.961 48 F CB 3.802 42.808 39.000 0.010 0.000 1.383 48 F HN -0.769 7.565 8.300 0.058 0.000 0.483 49 R N -0.090 120.239 120.500 -0.285 0.000 2.673 49 R HA 0.366 4.312 4.340 -0.657 0.000 0.281 49 R C -2.274 173.940 176.300 -0.143 0.000 0.991 49 R CA -1.415 54.444 56.100 -0.401 0.000 0.896 49 R CB 4.765 34.981 30.300 -0.140 0.000 1.201 49 R HN 0.971 9.254 8.270 0.241 0.131 0.457 50 A N 5.547 128.266 122.820 -0.169 0.000 2.289 50 A HA 0.461 5.054 4.320 0.245 -0.126 0.298 50 A C -0.664 176.932 177.584 0.019 0.000 1.208 50 A CA -1.096 50.981 52.037 0.067 0.000 0.845 50 A CB 0.801 19.833 19.000 0.053 0.000 1.125 50 A HN 0.537 8.508 8.150 -0.299 0.000 0.517 51 E N 3.840 124.067 120.200 0.045 0.000 2.222 51 E HA 0.252 4.591 4.350 -0.019 0.000 0.267 51 E C -1.278 175.306 176.600 -0.025 0.000 0.963 51 E CA -1.341 55.058 56.400 -0.002 0.000 0.837 51 E CB 3.135 32.838 29.700 0.005 0.000 1.183 51 E HN 1.002 9.289 8.360 0.093 0.129 0.403 52 E N 0.617 120.785 120.200 -0.053 0.000 2.288 52 E HA 0.229 4.541 4.350 -0.063 0.000 0.268 52 E C -0.638 175.899 176.600 -0.104 0.000 0.885 52 E CA -1.329 55.030 56.400 -0.068 0.000 0.767 52 E CB 2.822 32.491 29.700 -0.052 0.000 1.220 52 E HN 0.228 8.553 8.360 -0.059 0.000 0.427 53 K N 3.256 123.586 120.400 -0.117 0.000 2.580 53 K HA -0.264 3.954 4.320 -0.170 0.000 0.278 53 K C 0.275 176.759 176.600 -0.193 0.000 0.960 53 K CA 0.803 57.001 56.287 -0.150 0.000 0.988 53 K CB 0.692 33.120 32.500 -0.119 0.000 0.887 53 K HN 0.489 8.677 8.250 -0.103 0.000 0.509 54 K N 0.200 120.425 120.400 -0.291 0.000 2.113 54 K HA -0.273 3.786 4.320 -0.434 0.000 0.208 54 K C -0.332 175.839 176.600 -0.715 0.000 1.047 54 K CA 1.868 57.821 56.287 -0.556 0.000 0.928 54 K CB 0.276 32.343 32.500 -0.723 0.000 0.716 54 K HN 0.241 8.339 8.250 -0.254 0.000 0.446 55 Y N -3.259 116.991 120.300 -0.084 0.000 2.426 55 Y HA 0.291 4.790 4.550 -0.084 0.000 0.325 55 Y C -1.382 174.444 175.900 -0.123 0.000 0.989 55 Y CA -3.220 54.821 58.100 -0.099 0.000 1.284 55 Y CB -0.073 38.321 38.460 -0.109 0.000 1.104 55 Y HN -0.523 7.627 8.280 -0.188 0.017 0.481 56 P HA -0.080 4.316 4.420 -0.039 0.000 0.223 56 P C -0.351 176.893 177.300 -0.093 0.000 1.151 56 P CA 0.430 63.514 63.100 -0.027 0.000 0.787 56 P CB 0.959 32.654 31.700 -0.007 0.000 0.788 57 K N -0.179 120.154 120.400 -0.112 0.000 2.199 57 K HA -0.037 4.127 4.320 -0.260 0.000 0.226 57 K C -0.728 175.493 176.600 -0.632 0.000 1.237 57 K CA 0.633 56.746 56.287 -0.289 0.000 1.170 57 K CB -1.114 31.282 32.500 -0.174 0.000 1.418 57 K HN -0.094 8.106 8.250 -0.022 0.037 0.255 58 S N 0.380 115.588 115.700 -0.820 0.000 2.615 58 S HA 0.199 3.807 4.470 -1.435 0.000 0.269 58 S C -1.627 172.524 174.600 -0.748 0.000 1.161 58 S CA -0.852 56.742 58.200 -1.009 0.000 0.817 58 S CB 1.374 64.340 63.200 -0.389 0.000 1.131 58 S HN -0.035 7.897 8.310 -0.556 0.045 0.467 59 W N 1.265 122.633 121.300 0.113 0.000 2.762 59 W HA 0.311 5.051 4.660 0.134 0.000 0.355 59 W C -0.883 175.813 176.519 0.295 0.000 1.124 59 W CA -1.116 56.333 57.345 0.173 0.000 1.141 59 W CB 0.551 30.118 29.460 0.180 0.000 1.432 59 W HN -0.050 7.803 8.180 -0.544 0.000 0.586 60 W N 2.506 123.955 121.300 0.249 0.000 4.599 60 W HA -0.262 4.464 4.660 0.110 0.000 0.437 60 W C -1.572 174.988 176.519 0.070 0.000 1.771 60 W CA 0.289 57.710 57.345 0.127 0.000 0.758 60 W CB -0.859 28.671 29.460 0.116 0.000 2.910 60 W HN 0.108 8.638 8.180 0.583 0.000 0.944 61 E N 2.038 122.249 120.200 0.019 0.000 2.429 61 E HA 0.094 4.452 4.350 0.014 0.000 0.276 61 E C -0.833 175.723 176.600 -0.072 0.000 0.953 61 E CA -0.422 55.973 56.400 -0.008 0.000 0.787 61 E CB 1.922 31.630 29.700 0.014 0.000 1.307 61 E HN -0.558 7.773 8.360 -0.048 0.000 0.458 62 E N 0.894 121.055 120.200 -0.065 0.000 2.494 62 E HA 0.063 4.370 4.350 -0.071 0.000 0.193 62 E C 0.263 176.837 176.600 -0.044 0.000 1.074 62 E CA -0.309 56.055 56.400 -0.060 0.000 0.867 62 E CB 0.656 30.325 29.700 -0.052 0.000 0.924 62 E HN 0.532 8.853 8.360 -0.064 0.000 0.502 63 G N 0.028 108.805 108.800 -0.040 0.000 4.933 63 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.285 63 G HA3 -0.277 3.673 3.960 -0.016 0.000 0.285 63 G C -1.060 173.823 174.900 -0.028 0.000 1.596 63 G CA 0.097 45.183 45.100 -0.023 0.000 1.081 63 G HN -0.178 7.993 8.290 -0.041 0.095 0.710 64 G N -0.211 108.574 108.800 -0.025 0.000 2.645 64 G HA2 0.478 4.405 3.960 -0.055 0.000 0.292 64 G HA3 0.478 4.434 3.960 -0.007 0.000 0.292 64 G C -3.242 171.648 174.900 -0.017 0.000 1.415 64 G CA -0.390 44.693 45.100 -0.028 0.000 0.785 64 G HN -0.627 7.655 8.290 -0.014 0.000 0.483 65 R N -1.134 119.360 120.500 -0.009 0.000 2.803 65 R HA 0.425 4.809 4.340 0.072 0.000 0.276 65 R C -1.861 174.525 176.300 0.143 0.000 0.978 65 R CA -1.757 54.368 56.100 0.041 0.000 0.939 65 R CB 4.356 34.615 30.300 -0.069 0.000 1.179 65 R HN 0.580 8.731 8.270 -0.017 0.109 0.472 66 V N -1.118 118.925 119.914 0.215 0.000 2.680 66 V HA 0.979 5.487 4.120 0.380 -0.159 0.309 66 V C -2.508 173.765 176.094 0.299 0.000 1.052 66 V CA -2.713 59.780 62.300 0.322 0.000 0.908 66 V CB 3.020 34.980 31.823 0.229 0.000 1.001 66 V HN 1.009 9.244 8.190 0.235 0.096 0.431 67 V N 4.058 124.193 119.914 0.368 0.000 2.555 67 V HA 0.646 4.993 4.120 0.191 -0.112 0.302 67 V C -1.121 175.154 176.094 0.302 0.000 1.038 67 V CA -2.534 59.913 62.300 0.245 0.000 0.887 67 V CB 2.778 34.696 31.823 0.157 0.000 0.991 67 V HN 1.167 9.502 8.190 0.454 0.128 0.434 68 V N 6.581 126.611 119.914 0.194 0.000 2.459 68 V HA 0.282 4.708 4.120 0.322 -0.113 0.295 68 V C -0.623 175.537 176.094 0.109 0.000 1.029 68 V CA -2.030 60.386 62.300 0.193 0.000 0.874 68 V CB 1.919 33.803 31.823 0.100 0.000 0.985 68 V HN 1.036 9.183 8.190 0.131 0.122 0.438 69 E N 7.247 127.506 120.200 0.099 0.000 2.166 69 E HA 0.076 4.645 4.350 0.046 -0.192 0.279 69 E C -1.253 175.371 176.600 0.040 0.000 1.095 69 E CA 0.688 57.121 56.400 0.054 0.000 0.888 69 E CB 0.030 29.755 29.700 0.042 0.000 1.041 69 E HN 0.768 9.073 8.360 0.128 0.132 0.414 70 K N 1.469 121.885 120.400 0.027 0.000 3.040 70 K HA -0.024 4.303 4.320 0.011 0.000 0.238 70 K C -1.378 175.226 176.600 0.006 0.000 2.517 70 K CA 0.693 56.989 56.287 0.014 0.000 1.524 70 K CB 1.841 34.348 32.500 0.011 0.000 2.779 70 K HN -0.030 8.159 8.250 0.026 0.077 0.490 71 R N -2.070 118.433 120.500 0.005 0.000 3.538 71 R HA -0.376 3.962 4.340 -0.002 0.000 0.602 71 R C 1.161 177.457 176.300 -0.006 0.000 0.241 71 R CA 1.491 57.591 56.100 -0.000 0.000 1.856 71 R CB -0.084 30.219 30.300 0.004 0.000 0.926 71 R HN -0.012 8.264 8.270 0.009 0.000 0.600 72 G N -0.460 108.334 108.800 -0.009 0.000 2.990 72 G HA2 -0.437 3.516 3.960 -0.011 0.000 0.225 72 G HA3 -0.437 3.517 3.960 -0.010 0.000 0.225 72 G C -0.090 174.800 174.900 -0.017 0.000 1.304 72 G CA 0.398 45.491 45.100 -0.011 0.000 0.816 72 G HN 0.419 8.704 8.290 -0.009 0.000 0.528 73 T N 1.280 115.822 114.554 -0.019 0.000 2.881 73 T HA 0.266 4.601 4.350 -0.025 0.000 0.278 73 T C -0.428 174.253 174.700 -0.031 0.000 0.982 73 T CA -1.782 60.302 62.100 -0.025 0.000 0.989 73 T CB 0.846 69.698 68.868 -0.027 0.000 1.058 73 T HN -0.399 7.745 8.240 -0.016 0.086 0.529 74 K N 1.502 121.880 120.400 -0.037 0.000 3.332 74 K HA 0.259 4.549 4.320 -0.050 0.000 0.254 74 K C 1.967 178.535 176.600 -0.053 0.000 1.304 74 K CA 0.865 57.124 56.287 -0.047 0.000 1.215 74 K CB 0.434 32.905 32.500 -0.048 0.000 2.064 74 K HN -0.026 8.203 8.250 -0.035 0.000 0.423 75 T N 3.493 118.017 114.554 -0.050 0.000 2.788 75 T HA -0.283 4.035 4.350 -0.055 0.000 0.268 75 T C 1.687 176.356 174.700 -0.052 0.000 1.044 75 T CA 4.455 66.526 62.100 -0.049 0.000 1.139 75 T CB -0.516 68.331 68.868 -0.036 0.000 0.867 75 T HN -0.071 8.142 8.240 -0.046 0.000 0.454 76 K N 1.262 121.631 120.400 -0.051 0.000 2.044 76 K HA -0.371 3.904 4.320 -0.076 0.000 0.210 76 K C 2.018 178.576 176.600 -0.071 0.000 1.049 76 K CA 3.371 59.619 56.287 -0.064 0.000 0.927 76 K CB -0.723 31.745 32.500 -0.053 0.000 0.713 76 K HN 0.050 8.274 8.250 -0.044 0.000 0.443 77 L N -0.605 120.583 121.223 -0.058 0.000 2.042 77 L HA -0.327 3.982 4.340 -0.053 0.000 0.210 77 L C 1.505 178.331 176.870 -0.072 0.000 1.076 77 L CA 3.078 57.884 54.840 -0.056 0.000 0.749 77 L CB -0.604 41.429 42.059 -0.043 0.000 0.893 77 L HN -0.706 7.498 8.230 -0.051 -0.005 0.432 78 M N -0.658 118.898 119.600 -0.073 0.000 2.117 78 M HA -0.468 3.957 4.480 -0.091 0.000 0.262 78 M C 2.350 178.602 176.300 -0.081 0.000 1.065 78 M CA 4.533 59.786 55.300 -0.077 0.000 1.114 78 M CB -0.260 32.301 32.600 -0.065 0.000 1.361 78 M HN -0.720 7.441 8.290 -0.066 0.090 0.408 79 I N -0.007 120.507 120.570 -0.092 0.000 2.179 79 I HA -0.528 3.560 4.170 -0.136 0.000 0.242 79 I C 2.293 178.302 176.117 -0.179 0.000 1.088 79 I CA 2.373 63.579 61.300 -0.156 0.000 1.357 79 I CB -2.102 35.784 38.000 -0.191 0.000 1.051 79 I HN 0.927 8.875 8.210 -0.082 0.213 0.409 80 E N -0.151 119.967 120.200 -0.137 0.000 2.047 80 E HA -0.305 3.965 4.350 -0.134 0.000 0.191 80 E C 2.803 179.347 176.600 -0.094 0.000 0.987 80 E CA 2.790 59.122 56.400 -0.114 0.000 0.799 80 E CB -0.386 29.266 29.700 -0.080 0.000 0.752 80 E HN 0.346 8.450 8.360 -0.116 0.186 0.449 81 L N -0.169 120.996 121.223 -0.096 0.000 2.042 81 L HA -0.360 3.914 4.340 -0.108 0.000 0.210 81 L C 1.661 178.466 176.870 -0.109 0.000 1.076 81 L CA 3.296 58.063 54.840 -0.122 0.000 0.749 81 L CB -0.427 41.529 42.059 -0.171 0.000 0.893 81 L HN 0.704 8.746 8.230 -0.093 0.132 0.432 82 A N -1.602 121.166 122.820 -0.087 0.000 1.972 82 A HA -0.344 3.954 4.320 -0.037 0.000 0.219 82 A C 1.857 179.428 177.584 -0.022 0.000 1.169 82 A CA 3.139 55.154 52.037 -0.038 0.000 0.635 82 A CB -1.039 17.964 19.000 0.004 0.000 0.810 82 A HN 0.909 8.875 8.150 -0.091 0.129 0.446 83 R N -1.269 119.189 120.500 -0.070 0.000 2.083 83 R HA -0.387 3.930 4.340 -0.039 0.000 0.237 83 R C 2.405 178.695 176.300 -0.017 0.000 1.137 83 R CA 3.706 59.770 56.100 -0.061 0.000 0.951 83 R CB -0.049 30.181 30.300 -0.116 0.000 0.851 83 R HN 0.255 8.242 8.270 -0.107 0.219 0.434 84 K N -1.106 119.282 120.400 -0.021 0.000 2.031 84 K HA -0.178 4.150 4.320 0.013 0.000 0.205 84 K C 2.507 179.115 176.600 0.013 0.000 1.049 84 K CA 2.873 59.163 56.287 0.005 0.000 0.939 84 K CB -0.256 32.251 32.500 0.013 0.000 0.717 84 K HN -0.536 7.689 8.250 -0.041 0.000 0.438 85 I N -0.253 120.312 120.570 -0.009 0.000 2.286 85 I HA -0.389 3.791 4.170 0.016 0.000 0.248 85 I C 1.829 177.961 176.117 0.024 0.000 1.115 85 I CA 3.817 65.117 61.300 -0.000 0.000 1.392 85 I CB -0.016 37.957 38.000 -0.044 0.000 1.065 85 I HN 0.307 8.494 8.210 -0.037 0.000 0.418 86 A N -0.697 122.143 122.820 0.033 0.000 1.933 86 A HA -0.387 3.965 4.320 0.052 0.000 0.218 86 A C 1.546 179.159 177.584 0.048 0.000 1.175 86 A CA 3.372 55.442 52.037 0.056 0.000 0.628 86 A CB -1.024 18.035 19.000 0.099 0.000 0.814 86 A HN 0.817 8.835 8.150 0.024 0.146 0.444 87 E N -0.479 119.746 120.200 0.043 0.000 2.038 87 E HA -0.354 4.020 4.350 0.039 0.000 0.195 87 E C 2.353 178.975 176.600 0.037 0.000 1.000 87 E CA 3.010 59.432 56.400 0.038 0.000 0.803 87 E CB -0.072 29.648 29.700 0.034 0.000 0.750 87 E HN -0.792 7.582 8.360 0.039 0.009 0.448 88 I N -1.006 119.590 120.570 0.042 0.000 2.208 88 I HA -0.510 3.877 4.170 0.044 -0.191 0.245 88 I C 1.731 177.872 176.117 0.040 0.000 1.097 88 I CA 4.417 65.745 61.300 0.048 0.000 1.363 88 I CB -0.287 37.753 38.000 0.065 0.000 1.051 88 I HN -0.757 7.479 8.210 0.043 0.000 0.413 89 R N -0.614 119.910 120.500 0.039 0.000 2.083 89 R HA -0.472 3.885 4.340 0.029 0.000 0.237 89 R C 2.148 178.460 176.300 0.019 0.000 1.137 89 R CA 3.783 59.900 56.100 0.029 0.000 0.951 89 R CB -0.200 30.119 30.300 0.030 0.000 0.851 89 R HN -0.252 8.043 8.270 0.041 0.000 0.434 90 E N -1.216 118.998 120.200 0.023 0.000 2.153 90 E HA -0.303 4.055 4.350 0.012 0.000 0.194 90 E C 2.308 178.916 176.600 0.013 0.000 0.988 90 E CA 2.634 59.044 56.400 0.017 0.000 0.811 90 E CB -0.599 29.116 29.700 0.025 0.000 0.746 90 E HN 0.001 8.315 8.360 0.030 0.064 0.466 91 Q N -1.234 118.576 119.800 0.016 0.000 2.124 91 Q HA -0.404 3.942 4.340 0.011 0.000 0.202 91 Q C 2.374 178.374 176.000 0.001 0.000 0.977 91 Q CA 3.280 59.090 55.803 0.012 0.000 0.850 91 Q CB -0.268 28.482 28.738 0.019 0.000 0.901 91 Q HN 0.230 8.354 8.270 0.023 0.160 0.429 92 K N -1.417 118.980 120.400 -0.005 0.000 2.209 92 K HA -0.346 4.023 4.320 -0.031 -0.067 0.204 92 K C 1.481 178.071 176.600 -0.016 0.000 1.048 92 K CA 3.053 59.327 56.287 -0.022 0.000 0.940 92 K CB -0.061 32.421 32.500 -0.030 0.000 0.729 92 K HN -0.534 7.617 8.250 0.002 0.100 0.451 93 R N -1.994 118.501 120.500 -0.008 0.000 2.062 93 R HA -0.278 4.056 4.340 -0.010 0.000 0.229 93 R C 2.074 178.371 176.300 -0.005 0.000 1.128 93 R CA 3.020 59.116 56.100 -0.007 0.000 0.960 93 R CB -0.247 30.052 30.300 -0.002 0.000 0.855 93 R HN -0.852 7.259 8.270 -0.003 0.157 0.432 94 E N -1.553 118.646 120.200 -0.002 0.000 2.110 94 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 94 E C -0.302 176.296 176.600 -0.004 0.000 0.988 94 E CA 2.223 58.623 56.400 -0.001 0.000 0.804 94 E CB 0.427 30.128 29.700 0.003 0.000 0.745 94 E HN -0.281 8.079 8.360 0.000 0.000 0.458 95 Q N -3.461 116.335 119.800 -0.007 0.000 2.337 95 Q HA 0.263 4.598 4.340 -0.008 0.000 0.270 95 Q C -1.747 174.243 176.000 -0.016 0.000 1.043 95 Q CA -0.821 54.977 55.803 -0.009 0.000 0.794 95 Q CB 3.041 31.774 28.738 -0.008 0.000 1.281 95 Q HN -0.466 7.790 8.270 -0.007 0.009 0.446 96 K N 2.466 122.857 120.400 -0.017 0.000 2.861 96 K HA 0.094 4.397 4.320 -0.029 0.000 0.210 96 K C -0.249 176.337 176.600 -0.023 0.000 1.112 96 K CA -0.664 55.609 56.287 -0.022 0.000 1.076 96 K CB 0.394 32.883 32.500 -0.018 0.000 0.853 96 K HN 0.368 8.610 8.250 -0.013 0.000 0.463 97 K N -1.245 119.141 120.400 -0.023 0.000 3.104 97 K HA -0.311 3.999 4.320 -0.018 0.000 0.285 97 K C -1.434 175.158 176.600 -0.015 0.000 1.136 97 K CA 2.006 58.280 56.287 -0.021 0.000 0.842 97 K CB -0.702 31.781 32.500 -0.029 0.000 1.217 97 K HN 0.274 8.454 8.250 -0.023 0.057 0.467 98 D N -4.583 115.810 120.400 -0.012 0.000 2.412 98 D HA 0.070 4.705 4.640 -0.008 0.000 0.298 98 D C 0.882 177.178 176.300 -0.007 0.000 1.136 98 D CA 1.496 55.490 54.000 -0.009 0.000 0.988 98 D CB 0.123 40.917 40.800 -0.010 0.000 1.712 98 D HN -0.275 8.030 8.370 -0.013 0.057 0.503 99 K N -0.315 120.081 120.400 -0.007 0.000 2.147 99 K HA -0.299 4.018 4.320 -0.005 0.000 0.205 99 K C 0.781 177.378 176.600 -0.004 0.000 1.049 99 K CA 3.450 59.734 56.287 -0.005 0.000 0.936 99 K CB 0.051 32.548 32.500 -0.006 0.000 0.722 99 K HN 0.359 8.604 8.250 -0.009 0.000 0.446 100 K N -3.777 116.620 120.400 -0.005 0.000 2.334 100 K HA -0.018 4.300 4.320 -0.002 0.000 0.195 100 K C 1.148 177.746 176.600 -0.003 0.000 1.045 100 K CA 1.145 57.430 56.287 -0.003 0.000 1.004 100 K CB -0.185 32.312 32.500 -0.003 0.000 0.837 100 K HN -0.503 7.727 8.250 -0.006 0.016 0.510 101 K N 0.389 120.786 120.400 -0.004 0.000 2.032 101 K HA -0.216 4.103 4.320 -0.003 0.000 0.209 101 K C 0.237 176.836 176.600 -0.002 0.000 1.048 101 K CA 2.089 58.374 56.287 -0.003 0.000 0.927 101 K CB 0.188 32.685 32.500 -0.005 0.000 0.712 101 K HN -0.336 7.814 8.250 -0.006 0.096 0.441 102 K N -0.856 119.543 120.400 -0.002 0.000 2.264 102 K HA 0.061 4.381 4.320 -0.001 0.000 0.277 102 K C -1.055 175.545 176.600 -0.001 0.000 1.067 102 K CA -0.835 55.451 56.287 -0.002 0.000 0.900 102 K CB 0.263 32.762 32.500 -0.002 0.000 1.124 102 K HN -0.748 7.500 8.250 -0.003 0.000 0.469 103 K N 6.640 127.040 120.400 -0.001 0.000 2.334 103 K HA 0.139 4.459 4.320 -0.000 0.000 0.265 103 K C -0.746 175.854 176.600 -0.000 0.000 1.039 103 K CA -0.247 56.039 56.287 -0.000 0.000 0.920 103 K CB -0.385 32.115 32.500 0.000 0.000 1.160 103 K HN 0.354 8.604 8.250 -0.000 0.000 0.451 104 K N 0.000 120.400 120.400 -0.000 0.000 2.780 104 K HA 0.000 4.320 4.320 0.000 0.000 0.191 104 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 104 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 104 K HN 0.000 8.250 8.250 -0.001 0.000 0.543