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 2kjv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 4.530 4.480 0.084 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 R N 2.187 122.756 120.500 0.115 0.000 2.888 2 R HA 0.131 4.443 4.340 -0.047 0.000 0.277 2 R C -2.546 173.721 176.300 -0.055 0.000 0.981 2 R CA 0.043 56.136 56.100 -0.011 0.000 0.841 2 R CB 2.684 32.945 30.300 -0.064 0.000 1.405 2 R HN 0.238 8.604 8.270 0.160 0.000 0.472 3 R N -0.666 119.623 120.500 -0.352 0.000 2.740 3 R HA 0.649 5.194 4.340 0.018 -0.195 0.282 3 R C -1.770 174.148 176.300 -0.637 0.000 0.969 3 R CA -1.303 54.645 56.100 -0.253 0.000 0.918 3 R CB 2.769 32.982 30.300 -0.144 0.000 1.175 3 R HN 0.271 8.276 8.270 -0.441 0.000 0.464 4 Y N -1.356 118.908 120.300 -0.060 0.000 2.638 4 Y HA 0.217 4.739 4.550 -0.047 0.000 0.339 4 Y C -0.996 174.775 175.900 -0.215 0.000 1.084 4 Y CA -1.313 56.740 58.100 -0.078 0.000 1.068 4 Y CB 4.149 42.597 38.460 -0.020 0.000 1.294 4 Y HN 0.168 8.550 8.280 0.171 0.000 0.480 5 E N -0.581 119.572 120.200 -0.078 0.000 2.179 5 E HA 0.445 4.584 4.350 -0.677 -0.196 0.275 5 E C -1.019 175.480 176.600 -0.168 0.000 0.945 5 E CA -1.076 55.091 56.400 -0.388 0.000 0.792 5 E CB 2.517 31.977 29.700 -0.400 0.000 1.125 5 E HN -0.162 8.239 8.360 0.068 0.000 0.397 6 V N 3.350 123.127 119.914 -0.229 0.000 2.407 6 V HA 0.052 4.129 4.120 -0.073 0.000 0.278 6 V C -1.353 174.778 176.094 0.062 0.000 1.037 6 V CA -1.230 61.002 62.300 -0.114 0.000 0.900 6 V CB 0.400 32.086 31.823 -0.230 0.000 0.983 6 V HN 0.373 8.336 8.190 -0.378 0.000 0.459 7 N N 7.511 126.283 118.700 0.121 0.000 2.564 7 N HA 0.309 5.434 4.740 0.642 0.000 0.248 7 N C -2.075 173.493 175.510 0.097 0.000 0.986 7 N CA -1.247 51.938 53.050 0.225 0.000 0.921 7 N CB 2.111 40.574 38.487 -0.041 0.000 1.136 7 N HN -0.248 8.160 8.380 0.047 0.000 0.509 8 I N 3.394 124.059 120.570 0.157 0.000 2.465 8 I HA 0.268 4.465 4.170 0.045 0.000 0.291 8 I C -1.726 174.463 176.117 0.120 0.000 1.014 8 I CA -2.798 58.551 61.300 0.083 0.000 1.093 8 I CB 2.391 40.416 38.000 0.041 0.000 1.267 8 I HN 0.230 8.599 8.210 0.263 0.000 0.431 9 V N 7.351 127.311 119.914 0.076 0.000 2.357 9 V HA 0.402 4.856 4.120 0.167 -0.233 0.284 9 V C -1.844 174.291 176.094 0.068 0.000 1.018 9 V CA -1.784 60.574 62.300 0.098 0.000 0.841 9 V CB 1.833 33.690 31.823 0.056 0.000 0.991 9 V HN 0.472 8.688 8.190 0.044 0.000 0.437 10 L N 7.600 128.870 121.223 0.078 0.000 2.334 10 L HA 0.541 5.061 4.340 0.023 -0.166 0.272 10 L C -0.840 176.063 176.870 0.054 0.000 1.020 10 L CA -1.872 52.989 54.840 0.035 0.000 0.812 10 L CB 3.199 45.246 42.059 -0.020 0.000 1.264 10 L HN 0.027 8.335 8.230 0.130 0.000 0.439 11 N N 1.004 119.723 118.700 0.033 0.000 2.417 11 N HA -0.050 4.712 4.740 0.036 0.000 0.272 11 N C -1.094 174.443 175.510 0.046 0.000 1.304 11 N CA -1.021 52.049 53.050 0.034 0.000 0.906 11 N CB -0.542 37.956 38.487 0.018 0.000 1.135 11 N HN -0.169 8.223 8.380 0.020 0.000 0.483 12 P HA 0.166 4.649 4.420 0.104 0.000 0.226 12 P C -1.260 176.068 177.300 0.047 0.000 1.758 12 P CA -0.790 62.359 63.100 0.083 0.000 0.896 12 P CB -1.582 30.178 31.700 0.101 0.000 1.784 13 N N -0.375 118.344 118.700 0.031 0.000 2.250 13 N HA -0.029 4.717 4.740 0.011 0.000 0.190 13 N C -0.104 175.415 175.510 0.016 0.000 1.116 13 N CA 0.115 53.174 53.050 0.016 0.000 0.881 13 N CB 1.176 39.667 38.487 0.007 0.000 1.006 13 N HN -0.223 8.069 8.380 0.031 0.106 0.491 14 L N 1.080 122.316 121.223 0.022 0.000 2.483 14 L HA -0.144 4.203 4.340 0.013 0.000 0.275 14 L C -0.817 176.066 176.870 0.022 0.000 1.220 14 L CA 1.092 55.943 54.840 0.018 0.000 0.833 14 L CB 0.699 42.768 42.059 0.017 0.000 1.102 14 L HN -0.718 7.528 8.230 0.026 0.000 0.490 15 D N -0.491 119.919 120.400 0.017 0.000 2.398 15 D HA -0.108 4.544 4.640 0.019 0.000 0.264 15 D C 0.853 177.167 176.300 0.023 0.000 1.263 15 D CA -0.371 53.640 54.000 0.019 0.000 1.037 15 D CB 1.017 41.826 40.800 0.014 0.000 1.101 15 D HN -0.262 8.116 8.370 0.014 0.000 0.551 16 Q N -1.876 117.938 119.800 0.023 0.000 2.046 16 Q HA -0.348 4.012 4.340 0.033 0.000 0.200 16 Q C 2.202 178.216 176.000 0.022 0.000 0.975 16 Q CA 3.564 59.383 55.803 0.026 0.000 0.836 16 Q CB -0.406 28.346 28.738 0.023 0.000 0.896 16 Q HN 0.275 8.557 8.270 0.020 0.000 0.428 17 S N 0.027 115.737 115.700 0.017 0.000 2.359 17 S HA -0.307 4.171 4.470 0.014 0.000 0.224 17 S C 2.418 177.025 174.600 0.012 0.000 1.035 17 S CA 3.578 61.786 58.200 0.014 0.000 1.018 17 S CB -0.426 62.781 63.200 0.011 0.000 0.876 17 S HN -0.310 8.040 8.310 0.016 -0.031 0.448 18 Q N 0.448 120.255 119.800 0.012 0.000 2.079 18 Q HA -0.248 4.095 4.340 0.006 0.000 0.200 18 Q C 2.572 178.578 176.000 0.009 0.000 0.974 18 Q CA 2.332 58.140 55.803 0.009 0.000 0.840 18 Q CB 0.080 28.823 28.738 0.009 0.000 0.898 18 Q HN 0.310 9.144 8.270 0.013 -0.556 0.430 19 L N -0.331 120.903 121.223 0.018 0.000 2.079 19 L HA -0.378 4.128 4.340 0.014 -0.158 0.210 19 L C 1.248 178.129 176.870 0.018 0.000 1.081 19 L CA 3.018 57.872 54.840 0.023 0.000 0.752 19 L CB -0.433 41.655 42.059 0.047 0.000 0.896 19 L HN 0.064 8.235 8.230 0.022 0.072 0.433 20 A N -2.439 120.392 122.820 0.018 0.000 1.933 20 A HA -0.284 4.049 4.320 0.021 0.000 0.218 20 A C 1.734 179.321 177.584 0.006 0.000 1.175 20 A CA 3.128 55.174 52.037 0.015 0.000 0.628 20 A CB -0.848 18.161 19.000 0.015 0.000 0.814 20 A HN -0.199 7.856 8.150 0.019 0.107 0.444 21 L N -4.031 117.193 121.223 0.002 0.000 2.131 21 L HA -0.142 4.331 4.340 -0.002 -0.134 0.210 21 L C 1.551 178.414 176.870 -0.012 0.000 1.092 21 L CA 2.688 57.526 54.840 -0.004 0.000 0.759 21 L CB -0.814 41.243 42.059 -0.003 0.000 0.903 21 L HN -0.628 7.505 8.230 0.004 0.099 0.435 22 E N -0.704 119.484 120.200 -0.020 0.000 2.077 22 E HA -0.445 3.881 4.350 -0.041 0.000 0.193 22 E C 2.274 178.852 176.600 -0.037 0.000 0.989 22 E CA 3.330 59.705 56.400 -0.042 0.000 0.800 22 E CB -0.961 28.695 29.700 -0.073 0.000 0.746 22 E HN -0.476 7.754 8.360 -0.014 0.122 0.452 23 K N -2.003 118.385 120.400 -0.020 0.000 2.103 23 K HA -0.292 4.024 4.320 -0.007 0.000 0.207 23 K C 2.832 179.425 176.600 -0.011 0.000 1.048 23 K CA 3.493 59.775 56.287 -0.007 0.000 0.930 23 K CB -0.563 31.943 32.500 0.010 0.000 0.716 23 K HN -0.567 7.676 8.250 -0.012 0.000 0.444 24 E N -0.941 119.253 120.200 -0.010 0.000 2.112 24 E HA -0.204 4.140 4.350 -0.010 0.000 0.190 24 E C 2.449 179.042 176.600 -0.012 0.000 0.979 24 E CA 3.329 59.723 56.400 -0.010 0.000 0.814 24 E CB -0.307 29.389 29.700 -0.006 0.000 0.762 24 E HN -0.714 7.538 8.360 -0.008 0.103 0.460 25 I N 0.419 120.981 120.570 -0.014 0.000 2.333 25 I HA -0.264 3.901 4.170 -0.008 0.000 0.246 25 I C 1.956 178.065 176.117 -0.013 0.000 1.106 25 I CA 2.422 63.715 61.300 -0.012 0.000 1.411 25 I CB -0.476 37.515 38.000 -0.015 0.000 1.082 25 I HN 0.033 8.154 8.210 -0.016 0.080 0.420 26 I N 0.663 121.220 120.570 -0.022 0.000 2.264 26 I HA -0.575 3.588 4.170 -0.012 0.000 0.248 26 I C 1.766 177.876 176.117 -0.012 0.000 1.111 26 I CA 3.177 64.467 61.300 -0.016 0.000 1.382 26 I CB -0.793 37.191 38.000 -0.027 0.000 1.060 26 I HN 0.782 8.844 8.210 -0.029 0.131 0.418 27 Q N -1.671 118.115 119.800 -0.023 0.000 2.124 27 Q HA -0.342 3.958 4.340 -0.068 0.000 0.202 27 Q C 2.595 178.579 176.000 -0.028 0.000 0.977 27 Q CA 3.756 59.535 55.803 -0.041 0.000 0.850 27 Q CB -0.304 28.412 28.738 -0.037 0.000 0.901 27 Q HN -0.556 7.690 8.270 -0.021 0.011 0.429 28 R N -1.049 119.444 120.500 -0.013 0.000 2.115 28 R HA -0.267 4.070 4.340 -0.004 0.000 0.226 28 R C 2.086 178.395 176.300 0.014 0.000 1.100 28 R CA 2.735 58.834 56.100 -0.001 0.000 0.980 28 R CB -0.326 29.975 30.300 0.000 0.000 0.875 28 R HN -0.684 7.484 8.270 -0.012 0.095 0.445 29 A N 0.606 123.437 122.820 0.018 0.000 1.933 29 A HA -0.234 4.124 4.320 0.062 0.000 0.218 29 A C 1.828 179.451 177.584 0.066 0.000 1.175 29 A CA 3.097 55.163 52.037 0.047 0.000 0.628 29 A CB -1.079 17.941 19.000 0.034 0.000 0.814 29 A HN -0.291 7.756 8.150 0.008 0.107 0.444 30 L N -3.590 117.646 121.223 0.023 0.000 2.043 30 L HA -0.464 3.879 4.340 0.005 0.000 0.212 30 L C 2.144 179.054 176.870 0.067 0.000 1.075 30 L CA 3.127 57.976 54.840 0.016 0.000 0.752 30 L CB -1.071 40.955 42.059 -0.055 0.000 0.891 30 L HN -0.577 7.639 8.230 0.000 0.014 0.432 31 E N -2.452 117.774 120.200 0.042 0.000 2.106 31 E HA -0.283 4.091 4.350 0.040 0.000 0.192 31 E C 3.267 179.907 176.600 0.066 0.000 0.984 31 E CA 2.456 58.882 56.400 0.043 0.000 0.806 31 E CB -0.797 28.914 29.700 0.018 0.000 0.750 31 E HN -0.636 7.645 8.360 0.020 0.092 0.458 32 N N 1.087 119.835 118.700 0.080 0.000 2.149 32 N HA -0.306 4.458 4.740 0.040 0.000 0.188 32 N C 2.049 177.618 175.510 0.099 0.000 1.019 32 N CA 2.692 55.789 53.050 0.078 0.000 0.857 32 N CB -0.073 38.469 38.487 0.093 0.000 0.997 32 N HN -0.107 8.213 8.380 0.072 0.103 0.426 33 Y N -1.945 118.350 120.300 -0.008 0.000 2.632 33 Y HA -0.217 4.324 4.550 -0.014 0.000 0.301 33 Y C 0.407 176.300 175.900 -0.012 0.000 1.172 33 Y CA 1.275 59.369 58.100 -0.010 0.000 1.328 33 Y CB -0.011 38.448 38.460 -0.002 0.000 1.016 33 Y HN -0.351 8.011 8.280 0.305 0.101 0.529 34 G N -1.077 107.770 108.800 0.078 0.000 2.233 34 G HA2 -0.383 3.633 3.960 0.029 0.000 0.270 34 G HA3 -0.383 3.573 3.960 -0.006 0.000 0.270 34 G C -1.150 173.790 174.900 0.066 0.000 1.011 34 G CA 0.585 45.706 45.100 0.034 0.000 0.762 34 G HN 0.020 8.119 8.290 0.088 0.243 0.511 35 A N -2.024 120.873 122.820 0.128 0.000 2.337 35 A HA 0.370 4.747 4.320 0.095 0.000 0.331 35 A C -1.950 175.673 177.584 0.065 0.000 1.137 35 A CA -1.346 50.763 52.037 0.121 0.000 0.807 35 A CB 2.223 21.355 19.000 0.219 0.000 1.250 35 A HN -0.861 7.346 8.150 0.174 0.048 0.468 36 R N -0.346 120.178 120.500 0.041 0.000 2.407 36 R HA 0.273 4.612 4.340 -0.001 0.000 0.303 36 R C -1.052 175.241 176.300 -0.011 0.000 0.981 36 R CA -1.372 54.733 56.100 0.008 0.000 0.905 36 R CB 1.412 31.718 30.300 0.009 0.000 1.099 36 R HN 0.312 8.613 8.270 0.051 0.000 0.459 37 V N 5.178 125.062 119.914 -0.049 0.000 2.427 37 V HA 0.205 4.451 4.120 -0.065 -0.165 0.268 37 V C -0.128 175.938 176.094 -0.047 0.000 1.046 37 V CA -1.323 60.928 62.300 -0.082 0.000 0.970 37 V CB 0.577 32.284 31.823 -0.195 0.000 1.001 37 V HN 0.331 8.487 8.190 -0.057 0.000 0.476 38 E N 9.586 129.777 120.200 -0.014 0.000 2.250 38 E HA 0.001 4.355 4.350 0.006 0.000 0.192 38 E C -1.114 175.511 176.600 0.042 0.000 0.986 38 E CA 1.151 57.559 56.400 0.014 0.000 0.849 38 E CB 1.000 30.715 29.700 0.026 0.000 0.797 38 E HN 0.844 9.072 8.360 -0.014 0.123 0.482 39 K N -2.569 117.873 120.400 0.071 0.000 2.562 39 K HA 0.199 4.571 4.320 0.088 0.000 0.267 39 K C -2.421 174.299 176.600 0.200 0.000 0.938 39 K CA -0.653 55.717 56.287 0.138 0.000 0.840 39 K CB 4.024 36.665 32.500 0.235 0.000 1.390 39 K HN -0.556 7.726 8.250 0.054 0.000 0.428 40 V N 1.799 121.824 119.914 0.185 0.000 2.378 40 V HA 0.188 4.617 4.120 0.514 0.000 0.288 40 V C -1.229 175.087 176.094 0.369 0.000 1.016 40 V CA -1.040 61.438 62.300 0.298 0.000 0.840 40 V CB 0.941 32.787 31.823 0.039 0.000 0.994 40 V HN 0.236 8.505 8.190 0.132 0.000 0.431 41 E N 8.198 128.684 120.200 0.477 0.000 2.166 41 E HA 0.277 4.699 4.350 0.120 0.000 0.275 41 E C -1.145 175.508 176.600 0.089 0.000 0.941 41 E CA -2.153 54.362 56.400 0.190 0.000 0.784 41 E CB 2.553 32.340 29.700 0.144 0.000 1.115 41 E HN -0.015 8.766 8.360 0.702 0.000 0.399 42 E N 4.503 124.720 120.200 0.028 0.000 2.109 42 E HA 0.176 4.546 4.350 0.034 0.000 0.278 42 E C -0.963 175.573 176.600 -0.106 0.000 0.954 42 E CA -0.593 55.803 56.400 -0.006 0.000 0.779 42 E CB 0.256 29.970 29.700 0.023 0.000 1.093 42 E HN 0.458 8.829 8.360 0.018 0.000 0.401 43 L N 4.140 125.256 121.223 -0.178 0.000 2.127 43 L HA 0.014 4.256 4.340 -0.164 0.000 0.203 43 L C 0.579 177.339 176.870 -0.184 0.000 1.080 43 L CA 0.459 55.184 54.840 -0.192 0.000 0.768 43 L CB 0.355 42.285 42.059 -0.215 0.000 0.924 43 L HN 0.471 8.594 8.230 -0.179 0.000 0.444 44 G N -1.998 106.633 108.800 -0.282 0.000 2.350 44 G HA2 -0.438 3.323 3.960 -0.331 0.000 0.298 44 G HA3 -0.438 3.428 3.960 -0.157 0.000 0.298 44 G C 0.784 175.565 174.900 -0.198 0.000 1.037 44 G CA 0.018 44.969 45.100 -0.248 0.000 1.074 44 G HN -0.120 7.941 8.290 -0.381 0.000 0.511 45 L N -2.579 118.500 121.223 -0.239 0.000 2.477 45 L HA -0.291 4.005 4.340 -0.073 0.000 0.289 45 L C 0.011 176.828 176.870 -0.088 0.000 1.279 45 L CA 1.450 56.218 54.840 -0.120 0.000 0.825 45 L CB 0.640 42.636 42.059 -0.104 0.000 1.085 45 L HN -0.147 7.855 8.230 -0.381 0.000 0.548 46 R N 0.873 121.345 120.500 -0.047 0.000 2.272 46 R HA 0.159 4.477 4.340 -0.037 0.000 0.323 46 R C -0.715 175.574 176.300 -0.019 0.000 1.002 46 R CA -0.776 55.305 56.100 -0.032 0.000 0.900 46 R CB -0.201 30.085 30.300 -0.023 0.000 1.151 46 R HN 0.368 8.618 8.270 -0.035 0.000 0.507 47 R N 4.262 124.752 120.500 -0.016 0.000 2.538 47 R HA -0.192 4.146 4.340 -0.005 0.000 0.282 47 R C -0.319 175.978 176.300 -0.006 0.000 1.009 47 R CA 0.616 56.712 56.100 -0.007 0.000 1.063 47 R CB 0.336 30.634 30.300 -0.003 0.000 0.945 47 R HN 0.200 8.457 8.270 -0.021 0.000 0.414 48 L N 2.674 123.893 121.223 -0.007 0.000 2.417 48 L HA 0.040 4.382 4.340 0.003 0.000 0.268 48 L C 0.028 176.894 176.870 -0.008 0.000 1.158 48 L CA -0.042 54.796 54.840 -0.002 0.000 0.819 48 L CB 0.308 42.366 42.059 -0.001 0.000 1.112 48 L HN -0.201 8.024 8.230 -0.008 0.000 0.458 49 A N 2.593 125.420 122.820 0.011 0.000 2.529 49 A HA 0.070 4.382 4.320 -0.014 0.000 0.269 49 A C -0.176 177.427 177.584 0.030 0.000 1.509 49 A CA -0.321 51.728 52.037 0.020 0.000 0.857 49 A CB 0.688 19.727 19.000 0.065 0.000 1.531 49 A HN -0.130 8.033 8.150 0.022 0.000 0.541 50 Y N -0.855 119.448 120.300 0.005 0.000 2.002 50 Y HA -0.278 4.276 4.550 0.005 0.000 0.268 50 Y C -0.782 175.120 175.900 0.004 0.000 1.177 50 Y CA 2.455 60.558 58.100 0.005 0.000 1.111 50 Y CB -1.505 36.958 38.460 0.004 0.000 0.952 50 Y HN 0.033 8.446 8.280 0.222 0.000 0.491 51 P HA 0.069 4.555 4.420 0.110 0.000 0.271 51 P C -1.766 175.574 177.300 0.066 0.000 1.216 51 P CA 0.348 63.514 63.100 0.110 0.000 0.776 51 P CB 0.528 32.275 31.700 0.078 0.000 0.881 52 I N -0.546 120.053 120.570 0.047 0.000 2.474 52 I HA 0.100 4.284 4.170 0.024 0.000 0.294 52 I C -0.705 175.425 176.117 0.021 0.000 1.005 52 I CA -0.351 60.965 61.300 0.028 0.000 1.113 52 I CB 1.375 39.388 38.000 0.022 0.000 1.289 52 I HN 0.023 8.263 8.210 0.050 0.000 0.436 53 A N 5.389 128.218 122.820 0.015 0.000 1.459 53 A HA 0.011 4.337 4.320 0.010 0.000 0.204 53 A C -0.316 177.272 177.584 0.007 0.000 1.955 53 A CA 0.456 52.499 52.037 0.011 0.000 1.576 53 A CB 0.764 19.772 19.000 0.012 0.000 1.510 53 A HN 0.429 8.587 8.150 0.013 0.000 0.301 54 K N 0.636 121.040 120.400 0.006 0.000 2.545 54 K HA -0.048 4.273 4.320 0.001 0.000 0.269 54 K C -0.532 176.069 176.600 0.001 0.000 1.071 54 K CA 0.140 56.429 56.287 0.002 0.000 0.919 54 K CB 0.319 32.820 32.500 0.002 0.000 1.169 54 K HN 0.012 8.267 8.250 0.009 0.000 0.493 55 D N 0.808 121.208 120.400 -0.001 0.000 2.371 55 D HA 0.043 4.682 4.640 -0.001 0.000 0.242 55 D C -1.403 174.897 176.300 -0.001 0.000 1.218 55 D CA -0.838 53.161 54.000 -0.001 0.000 0.945 55 D CB 0.092 40.892 40.800 -0.001 0.000 1.137 55 D HN 0.087 8.456 8.370 -0.002 0.000 0.464 56 P HA 0.036 4.456 4.420 -0.000 0.000 0.271 56 P C -1.766 175.536 177.300 0.003 0.000 1.218 56 P CA -0.250 62.850 63.100 0.001 0.000 0.780 56 P CB 0.665 32.364 31.700 -0.001 0.000 0.901 57 Q N -0.127 119.676 119.800 0.004 0.000 2.354 57 Q HA -0.037 4.305 4.340 0.003 0.000 0.244 57 Q C -0.319 175.696 176.000 0.026 0.000 0.969 57 Q CA -0.050 55.758 55.803 0.009 0.000 0.885 57 Q CB 0.672 29.413 28.738 0.005 0.000 1.241 57 Q HN 0.071 8.342 8.270 0.002 0.000 0.461 58 G N -0.237 108.588 108.800 0.041 0.000 2.320 58 G HA2 -0.132 3.889 3.960 0.102 0.000 0.297 58 G HA3 -0.132 3.875 3.960 0.079 0.000 0.297 58 G C -2.409 172.570 174.900 0.133 0.000 1.344 58 G CA 0.008 45.161 45.100 0.089 0.000 0.851 58 G HN -0.249 8.056 8.290 0.025 0.000 0.567 59 Y N 0.011 120.355 120.300 0.073 0.000 2.329 59 Y HA 0.248 4.850 4.550 0.086 0.000 0.328 59 Y C -2.227 173.777 175.900 0.174 0.000 0.992 59 Y CA -1.471 56.685 58.100 0.094 0.000 1.151 59 Y CB 2.638 41.135 38.460 0.060 0.000 1.150 59 Y HN 0.176 8.614 8.280 0.263 0.000 0.450 60 F N 9.433 129.493 119.950 0.184 0.000 2.449 60 F HA 0.420 5.165 4.527 0.136 -0.136 0.342 60 F C -2.572 173.309 175.800 0.135 0.000 1.127 60 F CA -3.578 54.504 58.000 0.138 0.000 0.975 60 F CB 2.906 41.935 39.000 0.049 0.000 1.146 60 F HN 0.276 8.686 8.300 0.183 0.000 0.444 61 L N 3.215 124.449 121.223 0.019 0.000 2.322 61 L HA 0.410 4.499 4.340 -0.418 0.000 0.279 61 L C -2.492 173.910 176.870 -0.781 0.000 1.036 61 L CA -1.060 53.505 54.840 -0.458 0.000 0.807 61 L CB 1.940 43.797 42.059 -0.337 0.000 1.226 61 L HN -0.071 8.381 8.230 0.369 0.000 0.433 62 W N 4.116 124.739 121.300 -1.127 0.000 2.647 62 W HA 0.455 4.826 4.660 -0.482 0.000 0.328 62 W C -2.502 173.693 176.519 -0.539 0.000 1.018 62 W CA -0.907 56.005 57.345 -0.721 0.000 1.245 62 W CB 2.862 31.965 29.460 -0.594 0.000 1.356 62 W HN -0.293 7.404 8.180 -0.804 0.000 0.443 63 Y N 4.786 124.805 120.300 -0.468 0.000 2.512 63 Y HA 0.639 5.303 4.550 -0.109 -0.180 0.348 63 Y C -0.847 174.681 175.900 -0.621 0.000 0.990 63 Y CA -3.538 54.351 58.100 -0.352 0.000 1.033 63 Y CB 3.010 41.350 38.460 -0.199 0.000 1.259 63 Y HN 0.196 8.034 8.280 -0.736 0.000 0.461 64 Q N 1.400 121.075 119.800 -0.210 0.000 2.274 64 Q HA 0.329 4.434 4.340 -0.393 0.000 0.256 64 Q C -0.833 175.119 176.000 -0.081 0.000 0.927 64 Q CA -0.872 54.798 55.803 -0.222 0.000 0.939 64 Q CB 0.793 29.500 28.738 -0.052 0.000 1.201 64 Q HN 0.010 8.284 8.270 0.007 0.000 0.426 65 V N -1.913 117.969 119.914 -0.054 0.000 3.158 65 V HA 0.976 5.418 4.120 0.015 -0.312 0.315 65 V C -1.385 174.749 176.094 0.066 0.000 1.148 65 V CA -4.120 58.197 62.300 0.027 0.000 1.042 65 V CB 3.628 35.491 31.823 0.067 0.000 1.101 65 V HN -0.423 7.717 8.190 -0.084 0.000 0.448 66 E N 1.802 122.055 120.200 0.087 0.000 3.108 66 E HA 0.613 5.214 4.350 0.097 -0.194 0.228 66 E C -0.943 175.726 176.600 0.115 0.000 1.176 66 E CA -1.055 55.400 56.400 0.092 0.000 0.881 66 E CB 0.611 30.342 29.700 0.051 0.000 1.354 66 E HN 0.136 8.546 8.360 0.083 0.000 0.400 67 M N 0.548 120.253 119.600 0.174 0.000 2.619 67 M HA 0.606 5.133 4.480 0.078 0.000 0.297 67 M C -2.678 173.691 176.300 0.115 0.000 1.229 67 M CA -2.756 52.615 55.300 0.118 0.000 0.860 67 M CB 1.094 33.764 32.600 0.117 0.000 1.741 67 M HN -0.609 7.839 8.290 0.262 0.000 0.462 68 P HA 0.100 4.560 4.420 0.068 0.000 0.272 68 P C -0.202 177.043 177.300 -0.092 0.000 1.223 68 P CA -0.470 62.637 63.100 0.012 0.000 0.784 68 P CB 1.039 32.732 31.700 -0.013 0.000 0.923 69 E N -0.838 119.303 120.200 -0.099 0.000 2.347 69 E HA -0.384 3.655 4.350 -0.519 0.000 0.196 69 E C 0.321 176.821 176.600 -0.166 0.000 1.008 69 E CA 2.437 58.690 56.400 -0.244 0.000 0.852 69 E CB -0.723 28.915 29.700 -0.103 0.000 0.783 69 E HN 0.483 8.842 8.360 -0.001 0.000 0.505 70 D N -1.015 119.322 120.400 -0.104 0.000 2.183 70 D HA -0.139 4.452 4.640 -0.082 0.000 0.205 70 D C 1.792 178.027 176.300 -0.109 0.000 0.962 70 D CA 2.311 56.258 54.000 -0.087 0.000 0.849 70 D CB -0.664 40.102 40.800 -0.057 0.000 0.978 70 D HN 0.105 8.387 8.370 -0.078 0.042 0.488 71 R N -0.596 119.830 120.500 -0.124 0.000 2.323 71 R HA -0.050 4.207 4.340 -0.139 0.000 0.198 71 R C 1.599 177.760 176.300 -0.231 0.000 0.988 71 R CA 0.927 56.932 56.100 -0.158 0.000 1.041 71 R CB -0.810 29.402 30.300 -0.147 0.000 0.926 71 R HN 0.108 8.311 8.270 -0.112 0.000 0.476 72 V N 1.069 120.856 119.914 -0.212 0.000 2.343 72 V HA -0.377 3.583 4.120 -0.266 0.000 0.247 72 V C 1.045 177.046 176.094 -0.155 0.000 1.051 72 V CA 3.487 65.663 62.300 -0.206 0.000 1.036 72 V CB -0.206 31.493 31.823 -0.206 0.000 0.654 72 V HN -0.259 7.636 8.190 -0.190 0.181 0.451 73 N N -0.757 117.871 118.700 -0.121 0.000 2.166 73 N HA -0.350 4.360 4.740 -0.049 0.000 0.186 73 N C 1.443 176.896 175.510 -0.094 0.000 1.019 73 N CA 3.616 56.618 53.050 -0.079 0.000 0.856 73 N CB -0.040 38.407 38.487 -0.067 0.000 0.993 73 N HN -0.434 7.871 8.380 -0.125 0.000 0.426 74 D N 0.511 120.831 120.400 -0.133 0.000 2.084 74 D HA -0.246 4.338 4.640 -0.093 0.000 0.196 74 D C 2.145 178.341 176.300 -0.173 0.000 0.985 74 D CA 3.148 57.068 54.000 -0.133 0.000 0.826 74 D CB 0.158 40.873 40.800 -0.142 0.000 0.978 74 D HN -0.473 7.716 8.370 -0.145 0.094 0.456 75 L N -1.714 119.311 121.223 -0.331 0.000 2.109 75 L HA -0.066 4.323 4.340 -0.286 -0.220 0.207 75 L C 2.436 179.236 176.870 -0.117 0.000 1.086 75 L CA 2.745 57.308 54.840 -0.461 0.000 0.760 75 L CB -0.130 41.061 42.059 -1.447 0.000 0.910 75 L HN -0.358 7.638 8.230 -0.391 0.000 0.437 76 A N -0.850 121.950 122.820 -0.032 0.000 1.930 76 A HA -0.337 4.170 4.320 0.311 0.000 0.217 76 A C 1.762 179.386 177.584 0.066 0.000 1.175 76 A CA 3.148 55.276 52.037 0.152 0.000 0.627 76 A CB -0.843 18.221 19.000 0.107 0.000 0.815 76 A HN 0.553 8.491 8.150 -0.154 0.120 0.443 77 R N -2.581 117.923 120.500 0.007 0.000 2.127 77 R HA -0.362 3.981 4.340 0.004 0.000 0.238 77 R C 2.435 178.741 176.300 0.010 0.000 1.134 77 R CA 3.734 59.833 56.100 -0.001 0.000 0.975 77 R CB -0.056 30.229 30.300 -0.026 0.000 0.865 77 R HN 0.069 8.127 8.270 -0.028 0.196 0.447 78 E N -1.126 119.082 120.200 0.014 0.000 2.072 78 E HA -0.279 4.077 4.350 0.010 0.000 0.190 78 E C 2.329 178.955 176.600 0.043 0.000 0.982 78 E CA 2.484 58.898 56.400 0.023 0.000 0.803 78 E CB -0.352 29.361 29.700 0.021 0.000 0.755 78 E HN -0.759 7.478 8.360 0.002 0.124 0.453 79 L N -1.163 120.106 121.223 0.076 0.000 2.012 79 L HA -0.355 4.022 4.340 0.061 0.000 0.210 79 L C 2.777 179.671 176.870 0.040 0.000 1.073 79 L CA 3.147 58.028 54.840 0.069 0.000 0.748 79 L CB -0.307 41.811 42.059 0.100 0.000 0.891 79 L HN -0.700 7.517 8.230 0.105 0.077 0.431 80 R N -1.498 119.023 120.500 0.036 0.000 2.189 80 R HA -0.257 4.095 4.340 0.020 0.000 0.223 80 R C 1.081 177.389 176.300 0.015 0.000 1.092 80 R CA 2.433 58.546 56.100 0.021 0.000 0.989 80 R CB -0.181 30.130 30.300 0.018 0.000 0.876 80 R HN -0.638 7.659 8.270 0.044 0.000 0.457 81 I N -4.161 116.418 120.570 0.015 0.000 2.928 81 I HA -0.140 4.033 4.170 0.006 0.000 0.266 81 I C 0.530 176.652 176.117 0.009 0.000 1.234 81 I CA 0.326 61.632 61.300 0.009 0.000 1.483 81 I CB -0.676 37.328 38.000 0.007 0.000 1.097 81 I HN -0.920 7.157 8.210 0.019 0.145 0.455 82 R N 0.180 120.687 120.500 0.012 0.000 2.679 82 R HA -0.132 4.212 4.340 0.008 0.000 0.269 82 R C -0.216 176.088 176.300 0.006 0.000 1.076 82 R CA 0.575 56.681 56.100 0.009 0.000 1.160 82 R CB 1.162 31.470 30.300 0.012 0.000 1.054 82 R HN -0.746 7.377 8.270 0.017 0.158 0.507 83 D N 0.589 120.992 120.400 0.004 0.000 2.123 83 D HA -0.083 4.559 4.640 0.003 0.000 0.200 83 D C 0.548 176.850 176.300 0.003 0.000 0.976 83 D CA 2.443 56.445 54.000 0.003 0.000 0.831 83 D CB 0.318 41.119 40.800 0.002 0.000 0.974 83 D HN 0.313 8.686 8.370 0.004 0.000 0.469 84 N N -2.308 116.392 118.700 0.001 0.000 2.396 84 N HA -0.198 4.635 4.740 0.001 -0.093 0.180 84 N C -0.218 175.293 175.510 0.002 0.000 1.028 84 N CA 1.017 54.067 53.050 -0.001 0.000 0.893 84 N CB 0.548 39.029 38.487 -0.009 0.000 0.967 84 N HN -0.323 8.057 8.380 -0.000 0.000 0.440 85 V N -3.023 116.893 119.914 0.004 0.000 2.583 85 V HA -0.252 3.873 4.120 0.009 0.000 0.287 85 V C -0.635 175.465 176.094 0.010 0.000 1.051 85 V CA 1.327 63.632 62.300 0.009 0.000 1.010 85 V CB 0.181 32.012 31.823 0.013 0.000 0.988 85 V HN -0.568 7.593 8.190 0.004 0.031 0.478 86 R N 6.680 127.188 120.500 0.012 0.000 2.146 86 R HA 0.016 4.361 4.340 0.008 0.000 0.206 86 R C 0.077 176.382 176.300 0.008 0.000 1.049 86 R CA 0.354 56.460 56.100 0.010 0.000 1.029 86 R CB 1.599 31.905 30.300 0.011 0.000 0.949 86 R HN -0.091 8.189 8.270 0.016 0.000 0.471 87 R N -4.171 116.334 120.500 0.009 0.000 2.747 87 R HA 0.276 4.620 4.340 0.007 0.000 0.272 87 R C -2.383 173.923 176.300 0.011 0.000 1.032 87 R CA -1.107 54.998 56.100 0.007 0.000 0.896 87 R CB 3.807 34.107 30.300 -0.001 0.000 1.253 87 R HN -0.163 8.114 8.270 0.012 0.000 0.461 88 V N 0.895 120.816 119.914 0.012 0.000 2.525 88 V HA 0.234 4.367 4.120 0.022 0.000 0.299 88 V C -1.373 174.728 176.094 0.012 0.000 1.034 88 V CA -0.556 61.756 62.300 0.020 0.000 0.863 88 V CB 1.699 33.544 31.823 0.037 0.000 0.999 88 V HN 0.201 8.396 8.190 0.008 0.000 0.423 89 M N 9.110 128.713 119.600 0.006 0.000 2.125 89 M HA 0.346 4.825 4.480 -0.001 0.000 0.321 89 M C -2.245 174.066 176.300 0.018 0.000 0.983 89 M CA -1.309 53.989 55.300 -0.002 0.000 0.934 89 M CB 1.771 34.349 32.600 -0.037 0.000 1.542 89 M HN -0.150 8.144 8.290 0.007 0.000 0.424 90 V N 6.228 126.158 119.914 0.026 0.000 2.384 90 V HA 0.337 4.485 4.120 0.048 0.000 0.287 90 V C -1.399 174.734 176.094 0.065 0.000 1.020 90 V CA -1.083 61.243 62.300 0.043 0.000 0.850 90 V CB 1.396 33.234 31.823 0.025 0.000 0.987 90 V HN 0.308 8.510 8.190 0.020 0.000 0.436 91 V N 8.310 128.288 119.914 0.107 0.000 2.864 91 V HA 0.490 4.675 4.120 0.108 0.000 0.314 91 V C -2.013 174.213 176.094 0.220 0.000 1.073 91 V CA -2.611 59.769 62.300 0.133 0.000 0.956 91 V CB 4.373 36.267 31.823 0.117 0.000 1.023 91 V HN -0.067 8.189 8.190 0.110 0.000 0.435 92 K N 4.241 124.760 120.400 0.198 0.000 2.218 92 K HA 0.039 4.571 4.320 0.353 0.000 0.276 92 K C -0.653 175.987 176.600 0.066 0.000 1.022 92 K CA 0.299 56.699 56.287 0.189 0.000 0.946 92 K CB 0.727 33.311 32.500 0.140 0.000 1.000 92 K HN 0.237 8.573 8.250 0.144 0.000 0.468 93 S N 3.347 119.006 115.700 -0.069 0.000 2.416 93 S HA -0.039 4.759 4.470 0.099 -0.268 0.302 93 S C -0.410 174.188 174.600 -0.002 0.000 1.120 93 S CA 0.253 58.448 58.200 -0.009 0.000 1.067 93 S CB -0.408 62.734 63.200 -0.096 0.000 1.057 93 S HN 0.243 8.389 8.310 -0.273 0.000 0.518 94 Q N 5.508 125.341 119.800 0.055 0.000 2.854 94 Q HA 0.335 4.692 4.340 0.028 0.000 0.331 94 Q C -1.620 174.423 176.000 0.072 0.000 0.859 94 Q CA -1.195 54.634 55.803 0.044 0.000 0.787 94 Q CB 0.929 29.684 28.738 0.028 0.000 1.410 94 Q HN -0.506 7.820 8.270 0.092 0.000 0.510 95 E N -0.080 120.161 120.200 0.068 0.000 2.408 95 E HA 0.239 4.632 4.350 0.073 0.000 0.259 95 E C -1.478 175.191 176.600 0.115 0.000 1.110 95 E CA -1.055 55.395 56.400 0.083 0.000 0.929 95 E CB -0.316 29.434 29.700 0.083 0.000 0.971 95 E HN -0.022 8.371 8.360 0.056 0.000 0.438 96 P HA -0.040 4.464 4.420 0.141 0.000 0.274 96 P C -2.081 175.354 177.300 0.225 0.000 1.256 96 P CA -0.311 62.870 63.100 0.134 0.000 0.795 96 P CB 0.559 32.304 31.700 0.075 0.000 1.038 97 F N -0.597 119.363 119.950 0.018 0.000 2.588 97 F HA 0.238 4.772 4.527 0.012 0.000 0.318 97 F C -1.878 173.928 175.800 0.011 0.000 1.155 97 F CA -0.139 57.870 58.000 0.014 0.000 0.967 97 F CB 1.776 40.786 39.000 0.017 0.000 1.236 97 F HN -0.055 8.379 8.300 0.223 0.000 0.455 98 L N 4.728 125.607 121.223 -0.573 0.000 2.612 98 L HA 0.395 4.595 4.340 -0.233 0.000 0.256 98 L C -1.999 174.619 176.870 -0.421 0.000 0.949 98 L CA -0.906 53.723 54.840 -0.351 0.000 0.867 98 L CB 2.238 44.206 42.059 -0.153 0.000 1.417 98 L HN -0.212 7.522 8.230 -0.826 0.000 0.414 99 A N 1.435 124.092 122.820 -0.273 0.000 2.279 99 A HA 0.345 4.511 4.320 -0.257 0.000 0.306 99 A C -0.561 176.948 177.584 -0.125 0.000 1.300 99 A CA -0.020 51.895 52.037 -0.203 0.000 0.925 99 A CB -0.045 18.881 19.000 -0.122 0.000 1.152 99 A HN 0.370 8.407 8.150 -0.188 0.000 0.544 100 N N 0.147 118.778 118.700 -0.116 0.000 2.423 100 N HA 0.021 4.724 4.740 -0.061 0.000 0.262 100 N C -1.417 174.056 175.510 -0.063 0.000 1.467 100 N CA 0.207 53.212 53.050 -0.076 0.000 0.847 100 N CB 1.399 39.842 38.487 -0.074 0.000 1.394 100 N HN 0.576 8.874 8.380 -0.138 0.000 0.495 101 A N 0.000 122.782 122.820 -0.063 0.000 2.254 101 A HA 0.000 4.297 4.320 -0.039 0.000 0.244 101 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 101 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 101 A HN 0.000 8.107 8.150 -0.072 0.000 0.486