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 1iur_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHLVP RGSILKEVTS VVEQAWKLPE SERKKIIRRL YLKWHPDKNP DATA SEQUENCE ENHDIANEVF KHLQNEINRL EKQAFLDQNA DRASRRTF 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 4.545 4.480 0.108 0.000 0.227 1 M C 0.000 176.404 176.300 0.173 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 H N 0.396 119.506 119.070 0.066 0.000 2.089 2 H HA 0.055 4.647 4.556 0.059 0.000 0.206 2 H C -0.607 174.826 175.328 0.175 0.000 0.872 2 H CA -0.205 55.889 56.048 0.077 0.000 0.979 2 H CB 0.573 30.352 29.762 0.028 0.000 1.266 2 H HN 0.251 8.428 8.280 -0.171 0.000 0.389 3 H N 2.180 120.921 119.070 -0.547 0.000 3.275 3 H HA -0.105 4.211 4.556 -0.398 0.000 0.306 3 H C -1.306 174.070 175.328 0.079 0.000 0.881 3 H CA 0.020 55.910 56.048 -0.263 0.000 0.946 3 H CB -0.270 29.401 29.762 -0.153 0.000 1.536 3 H HN 0.080 7.542 8.280 -1.362 0.000 0.332 4 H N 3.614 122.612 119.070 -0.119 0.000 2.258 4 H HA 0.094 4.683 4.556 0.056 0.000 0.250 4 H C -0.523 174.844 175.328 0.064 0.000 0.908 4 H CA 0.622 56.700 56.048 0.050 0.000 1.096 4 H CB 1.451 31.308 29.762 0.158 0.000 1.422 4 H HN 0.220 8.473 8.280 -0.045 0.000 0.469 5 H N -4.095 114.962 119.070 -0.021 0.000 3.121 5 H HA 0.400 4.891 4.556 -0.108 0.000 0.337 5 H C -1.818 173.624 175.328 0.190 0.000 1.198 5 H CA -0.886 55.150 56.048 -0.019 0.000 1.274 5 H CB 1.905 31.655 29.762 -0.020 0.000 1.954 5 H HN -0.052 8.527 8.280 0.498 0.000 0.531 6 H N 0.428 119.426 119.070 -0.119 0.000 2.961 6 H HA 0.172 4.606 4.556 -0.204 0.000 0.371 6 H C -1.155 174.170 175.328 -0.005 0.000 1.190 6 H CA -0.566 55.407 56.048 -0.125 0.000 1.138 6 H CB 2.442 32.142 29.762 -0.102 0.000 1.816 6 H HN 0.380 8.739 8.280 0.131 0.000 0.551 7 H N 3.670 122.661 119.070 -0.131 0.000 2.581 7 H HA 0.346 4.872 4.556 -0.051 0.000 0.308 7 H C -0.859 174.433 175.328 -0.059 0.000 1.040 7 H CA -0.407 55.586 56.048 -0.091 0.000 1.231 7 H CB 0.501 30.187 29.762 -0.128 0.000 1.396 7 H HN 0.181 8.391 8.280 -0.117 0.000 0.467 8 L N 7.170 128.295 121.223 -0.163 0.000 2.549 8 L HA 0.266 4.482 4.340 -0.206 0.000 0.260 8 L C -1.478 175.289 176.870 -0.172 0.000 1.109 8 L CA 0.515 55.258 54.840 -0.160 0.000 0.900 8 L CB 1.084 43.119 42.059 -0.039 0.000 1.119 8 L HN 0.465 8.631 8.230 -0.106 0.000 0.471 9 V N 2.263 122.021 119.914 -0.261 0.000 2.454 9 V HA 0.375 4.431 4.120 -0.106 0.000 0.267 9 V C -1.591 174.419 176.094 -0.141 0.000 0.993 9 V CA -2.660 59.537 62.300 -0.171 0.000 0.836 9 V CB 1.305 33.028 31.823 -0.167 0.000 1.055 9 V HN -0.287 7.679 8.190 -0.374 0.000 0.452 10 P HA 0.245 4.610 4.420 -0.092 0.000 0.274 10 P C -0.203 177.068 177.300 -0.047 0.000 1.256 10 P CA -0.757 62.298 63.100 -0.075 0.000 0.795 10 P CB 0.794 32.459 31.700 -0.058 0.000 1.038 11 R N -0.848 119.631 120.500 -0.034 0.000 2.115 11 R HA -0.184 4.148 4.340 -0.013 0.000 0.230 11 R C 0.246 176.550 176.300 0.007 0.000 1.111 11 R CA 1.597 57.691 56.100 -0.011 0.000 0.976 11 R CB 0.327 30.627 30.300 0.000 0.000 0.870 11 R HN 0.293 8.538 8.270 -0.042 0.000 0.445 12 G N -3.263 105.543 108.800 0.011 0.000 5.473 12 G HA2 -0.029 3.943 3.960 0.019 0.000 0.206 12 G HA3 -0.029 3.957 3.960 0.043 0.000 0.206 12 G C -1.520 173.400 174.900 0.033 0.000 0.904 12 G CA -0.352 44.765 45.100 0.027 0.000 0.697 12 G HN -0.585 7.684 8.290 0.000 0.021 0.279 13 S N -0.980 114.728 115.700 0.013 0.000 3.667 13 S HA -0.173 4.294 4.470 -0.005 0.000 0.405 13 S C -0.248 174.370 174.600 0.030 0.000 0.913 13 S CA 0.253 58.461 58.200 0.013 0.000 1.288 13 S CB 0.102 63.315 63.200 0.021 0.000 0.905 13 S HN -0.233 8.075 8.310 -0.003 0.000 0.550 14 I N -2.849 117.723 120.570 0.004 0.000 4.032 14 I HA -0.003 4.200 4.170 0.055 0.000 0.313 14 I C 0.405 176.453 176.117 -0.113 0.000 1.272 14 I CA 0.835 62.123 61.300 -0.021 0.000 1.307 14 I CB 0.301 38.279 38.000 -0.036 0.000 1.155 14 I HN -0.157 8.043 8.210 -0.017 0.000 0.431 15 L N 1.132 122.305 121.223 -0.084 0.000 2.102 15 L HA -0.054 4.259 4.340 -0.045 0.000 0.202 15 L C 1.323 178.184 176.870 -0.015 0.000 1.076 15 L CA 3.060 57.869 54.840 -0.052 0.000 0.761 15 L CB -1.781 40.226 42.059 -0.088 0.000 0.921 15 L HN -0.098 8.091 8.230 -0.068 0.000 0.444 16 K N -2.006 118.381 120.400 -0.022 0.000 2.211 16 K HA -0.322 3.996 4.320 -0.004 0.000 0.204 16 K C 1.788 178.383 176.600 -0.007 0.000 1.047 16 K CA 2.758 59.039 56.287 -0.010 0.000 0.935 16 K CB -0.785 31.709 32.500 -0.010 0.000 0.728 16 K HN 0.073 8.303 8.250 -0.032 0.000 0.452 17 E N -1.816 118.380 120.200 -0.007 0.000 2.107 17 E HA -0.184 4.175 4.350 0.015 0.000 0.191 17 E C 1.966 178.556 176.600 -0.016 0.000 0.982 17 E CA 2.965 59.370 56.400 0.008 0.000 0.809 17 E CB -0.448 29.280 29.700 0.047 0.000 0.756 17 E HN 0.085 8.406 8.360 -0.012 0.031 0.459 18 V N -1.089 118.784 119.914 -0.068 0.000 2.667 18 V HA -0.310 3.748 4.120 -0.103 0.000 0.252 18 V C 2.047 178.069 176.094 -0.120 0.000 1.065 18 V CA 3.589 65.812 62.300 -0.127 0.000 1.083 18 V CB -0.448 31.231 31.823 -0.240 0.000 0.692 18 V HN -0.743 7.307 8.190 -0.076 0.095 0.468 19 T N 0.925 115.434 114.554 -0.075 0.000 2.995 19 T HA -0.049 4.365 4.350 -0.130 -0.142 0.269 19 T C 1.908 176.572 174.700 -0.060 0.000 1.091 19 T CA 3.111 65.167 62.100 -0.073 0.000 1.128 19 T CB -0.474 68.385 68.868 -0.015 0.000 0.891 19 T HN -0.281 7.911 8.240 -0.041 0.022 0.492 20 S N 2.084 117.765 115.700 -0.033 0.000 2.387 20 S HA -0.053 4.409 4.470 -0.014 0.000 0.221 20 S C 1.278 175.878 174.600 -0.001 0.000 1.041 20 S CA 3.595 61.788 58.200 -0.012 0.000 0.959 20 S CB -0.125 63.077 63.200 0.003 0.000 0.843 20 S HN -0.839 7.307 8.310 -0.028 0.146 0.488 21 V N 2.444 122.359 119.914 0.003 0.000 2.626 21 V HA -0.303 3.840 4.120 0.039 0.000 0.252 21 V C 0.889 177.003 176.094 0.033 0.000 1.067 21 V CA 3.207 65.523 62.300 0.026 0.000 1.081 21 V CB 0.154 31.999 31.823 0.036 0.000 0.686 21 V HN -0.552 7.635 8.190 -0.005 0.000 0.468 22 V N -1.263 118.640 119.914 -0.019 0.000 2.453 22 V HA -0.418 3.731 4.120 0.048 0.000 0.247 22 V C 0.647 176.738 176.094 -0.004 0.000 1.048 22 V CA 3.052 65.330 62.300 -0.036 0.000 1.049 22 V CB -0.039 31.668 31.823 -0.193 0.000 0.672 22 V HN -0.471 7.660 8.190 -0.052 0.027 0.457 23 E N -2.819 117.358 120.200 -0.038 0.000 2.208 23 E HA -0.231 4.088 4.350 -0.052 0.000 0.193 23 E C 2.883 179.551 176.600 0.113 0.000 0.988 23 E CA 2.001 58.401 56.400 -0.001 0.000 0.828 23 E CB -0.478 29.202 29.700 -0.034 0.000 0.763 23 E HN -0.666 7.662 8.360 -0.054 0.000 0.478 24 Q N -0.392 119.464 119.800 0.093 0.000 2.230 24 Q HA -0.183 4.209 4.340 0.087 0.000 0.202 24 Q C 1.977 178.056 176.000 0.131 0.000 0.963 24 Q CA 2.547 58.407 55.803 0.096 0.000 0.866 24 Q CB 0.001 28.778 28.738 0.064 0.000 0.931 24 Q HN -0.176 8.108 8.270 0.062 0.023 0.452 25 A N -1.911 121.020 122.820 0.186 0.000 2.208 25 A HA -0.004 4.381 4.320 0.109 0.000 0.209 25 A C -0.056 177.671 177.584 0.239 0.000 1.161 25 A CA 0.718 52.870 52.037 0.191 0.000 0.782 25 A CB -0.416 18.708 19.000 0.207 0.000 0.816 25 A HN -0.527 7.619 8.150 0.190 0.118 0.477 26 W N -2.980 118.319 121.300 -0.002 0.000 3.391 26 W HA -0.012 4.651 4.660 0.005 0.000 0.372 26 W C -0.476 176.049 176.519 0.009 0.000 1.171 26 W CA 0.141 57.488 57.345 0.004 0.000 1.862 26 W CB 0.002 29.463 29.460 0.003 0.000 1.048 26 W HN -0.622 7.626 8.180 0.430 0.190 0.726 27 K N -2.988 117.479 120.400 0.112 0.000 2.365 27 K HA 0.060 4.422 4.320 0.071 0.000 0.195 27 K C 0.150 176.751 176.600 0.002 0.000 1.079 27 K CA 0.044 56.367 56.287 0.060 0.000 0.979 27 K CB 0.985 33.524 32.500 0.065 0.000 0.929 27 K HN -0.450 7.765 8.250 0.111 0.102 0.523 28 L N 0.240 121.450 121.223 -0.022 0.000 2.464 28 L HA 0.022 4.348 4.340 -0.025 0.000 0.264 28 L C -0.711 176.111 176.870 -0.080 0.000 1.199 28 L CA -1.488 53.326 54.840 -0.043 0.000 0.818 28 L CB -1.133 40.901 42.059 -0.042 0.000 1.102 28 L HN -0.673 7.551 8.230 -0.009 0.000 0.473 29 P HA -0.248 4.138 4.420 -0.056 0.000 0.208 29 P C 0.117 177.360 177.300 -0.096 0.000 1.195 29 P CA 2.487 65.549 63.100 -0.063 0.000 0.927 29 P CB 0.627 32.303 31.700 -0.040 0.000 0.778 30 E N -7.380 112.767 120.200 -0.090 0.000 2.349 30 E HA -0.058 4.193 4.350 -0.166 0.000 0.230 30 E C 1.589 178.133 176.600 -0.093 0.000 1.073 30 E CA 1.092 57.425 56.400 -0.112 0.000 1.635 30 E CB -0.765 28.885 29.700 -0.083 0.000 3.361 30 E HN 0.070 8.388 8.360 -0.069 0.000 1.066 31 S N 2.776 118.438 115.700 -0.063 0.000 2.365 31 S HA -0.330 4.110 4.470 -0.051 0.000 0.221 31 S C 2.200 176.770 174.600 -0.049 0.000 1.037 31 S CA 2.937 61.107 58.200 -0.050 0.000 1.060 31 S CB -0.368 62.811 63.200 -0.035 0.000 0.974 31 S HN 0.111 8.388 8.310 -0.054 0.000 0.427 32 E N 0.187 120.361 120.200 -0.043 0.000 2.285 32 E HA -0.149 4.185 4.350 -0.025 0.000 0.194 32 E C 1.921 178.496 176.600 -0.042 0.000 0.997 32 E CA 2.048 58.429 56.400 -0.032 0.000 0.845 32 E CB -0.468 29.219 29.700 -0.021 0.000 0.782 32 E HN 0.279 8.614 8.360 -0.041 0.000 0.491 33 R N -0.187 120.268 120.500 -0.075 0.000 2.096 33 R HA -0.343 4.047 4.340 -0.083 -0.100 0.229 33 R C 2.677 178.913 176.300 -0.106 0.000 1.134 33 R CA 3.199 59.228 56.100 -0.117 0.000 0.917 33 R CB -0.146 30.024 30.300 -0.217 0.000 0.832 33 R HN -0.057 8.056 8.270 -0.080 0.109 0.430 34 K N -2.362 117.964 120.400 -0.124 0.000 2.209 34 K HA -0.264 3.997 4.320 -0.098 0.000 0.204 34 K C 1.972 178.546 176.600 -0.044 0.000 1.048 34 K CA 2.773 59.003 56.287 -0.095 0.000 0.940 34 K CB -0.754 31.680 32.500 -0.110 0.000 0.729 34 K HN -0.094 8.074 8.250 -0.137 0.000 0.451 35 K N -0.737 119.642 120.400 -0.036 0.000 2.152 35 K HA -0.250 4.060 4.320 -0.015 0.000 0.206 35 K C 2.477 179.084 176.600 0.012 0.000 1.048 35 K CA 2.882 59.161 56.287 -0.013 0.000 0.933 35 K CB -0.217 32.275 32.500 -0.013 0.000 0.721 35 K HN -0.759 7.332 8.250 -0.048 0.130 0.447 36 I N -1.039 119.544 120.570 0.022 0.000 2.286 36 I HA -0.325 3.874 4.170 0.048 0.000 0.245 36 I C 1.804 177.965 176.117 0.073 0.000 1.104 36 I CA 2.172 63.503 61.300 0.051 0.000 1.397 36 I CB -0.917 37.123 38.000 0.066 0.000 1.072 36 I HN -0.514 7.581 8.210 0.007 0.119 0.417 37 I N -0.539 120.076 120.570 0.075 0.000 2.394 37 I HA -0.399 3.839 4.170 0.114 0.000 0.251 37 I C 2.509 178.690 176.117 0.107 0.000 1.136 37 I CA 1.916 63.275 61.300 0.098 0.000 1.425 37 I CB -1.813 36.243 38.000 0.095 0.000 1.079 37 I HN -0.781 7.380 8.210 0.054 0.081 0.425 38 R N -0.575 119.963 120.500 0.064 0.000 2.115 38 R HA -0.258 4.128 4.340 0.077 0.000 0.226 38 R C 2.068 178.443 176.300 0.125 0.000 1.100 38 R CA 2.694 58.838 56.100 0.074 0.000 0.980 38 R CB -0.412 29.897 30.300 0.015 0.000 0.875 38 R HN -0.313 7.863 8.270 0.036 0.116 0.445 39 R N -0.281 120.276 120.500 0.095 0.000 2.062 39 R HA -0.162 4.224 4.340 0.077 0.000 0.229 39 R C 2.206 178.577 176.300 0.119 0.000 1.128 39 R CA 3.126 59.279 56.100 0.089 0.000 0.960 39 R CB -0.709 29.629 30.300 0.064 0.000 0.855 39 R HN -0.748 7.445 8.270 0.077 0.123 0.432 40 L N -1.753 119.551 121.223 0.135 0.000 2.156 40 L HA -0.215 4.258 4.340 0.223 0.000 0.208 40 L C 2.247 179.190 176.870 0.123 0.000 1.095 40 L CA 2.825 57.764 54.840 0.165 0.000 0.770 40 L CB -1.055 41.075 42.059 0.118 0.000 0.914 40 L HN -0.444 7.858 8.230 0.120 0.000 0.439 41 Y N -0.514 119.784 120.300 -0.003 0.000 2.293 41 Y HA -0.361 3.988 4.550 -0.335 0.000 0.291 41 Y C 0.535 176.568 175.900 0.221 0.000 1.137 41 Y CA 3.473 61.565 58.100 -0.014 0.000 1.202 41 Y CB 0.196 38.707 38.460 0.086 0.000 0.990 41 Y HN -0.244 8.163 8.280 0.245 0.020 0.537 42 L N -5.445 115.958 121.223 0.301 0.000 2.316 42 L HA -0.143 4.320 4.340 0.205 0.000 0.207 42 L C 2.373 179.332 176.870 0.147 0.000 1.070 42 L CA 1.027 55.992 54.840 0.208 0.000 0.820 42 L CB 0.230 42.369 42.059 0.134 0.000 0.992 42 L HN -0.688 7.680 8.230 0.268 0.023 0.466 43 K N -0.047 120.412 120.400 0.098 0.000 2.057 43 K HA -0.277 4.019 4.320 -0.040 0.000 0.207 43 K C 0.356 176.904 176.600 -0.087 0.000 1.049 43 K CA 2.869 59.146 56.287 -0.016 0.000 0.931 43 K CB 0.327 32.802 32.500 -0.042 0.000 0.714 43 K HN 0.079 8.291 8.250 0.120 0.111 0.440 44 W N -2.943 118.356 121.300 -0.002 0.000 3.213 44 W HA -0.008 4.658 4.660 0.011 0.000 0.430 44 W C -1.289 175.295 176.519 0.107 0.000 0.975 44 W CA -0.490 56.843 57.345 -0.019 0.000 2.015 44 W CB -0.280 29.090 29.460 -0.150 0.000 1.047 44 W HN -0.678 7.532 8.180 0.226 0.105 0.797 45 H N 0.830 120.036 119.070 0.227 0.000 2.525 45 H HA 0.266 5.139 4.556 0.529 0.000 0.339 45 H C -0.724 174.668 175.328 0.107 0.000 1.109 45 H CA -0.594 55.610 56.048 0.260 0.000 1.352 45 H CB 3.287 33.134 29.762 0.142 0.000 1.461 45 H HN -0.896 7.455 8.280 0.284 0.099 0.533 46 P HA -0.041 4.333 4.420 -0.077 0.000 0.217 46 P C 0.514 177.738 177.300 -0.126 0.000 1.151 46 P CA 1.888 64.887 63.100 -0.169 0.000 0.828 46 P CB 0.475 31.958 31.700 -0.363 0.000 0.788 47 D N -1.932 118.478 120.400 0.017 0.000 2.178 47 D HA -0.195 4.416 4.640 -0.048 0.000 0.202 47 D C 0.985 177.322 176.300 0.061 0.000 0.974 47 D CA 2.036 56.072 54.000 0.060 0.000 0.841 47 D CB -0.152 40.750 40.800 0.170 0.000 0.953 47 D HN -0.545 7.880 8.370 0.092 0.000 0.478 48 K N -2.812 117.655 120.400 0.112 0.000 2.186 48 K HA -0.035 4.299 4.320 0.023 0.000 0.202 48 K C 0.516 177.118 176.600 0.003 0.000 1.052 48 K CA 0.073 56.387 56.287 0.046 0.000 0.965 48 K CB 0.571 33.106 32.500 0.059 0.000 0.746 48 K HN -0.188 8.078 8.250 0.222 0.118 0.457 49 N N 0.874 119.573 118.700 -0.002 0.000 2.395 49 N HA -0.069 4.635 4.740 -0.060 0.000 0.246 49 N C -0.501 174.994 175.510 -0.025 0.000 1.246 49 N CA 0.135 53.166 53.050 -0.032 0.000 0.879 49 N CB 0.225 38.699 38.487 -0.022 0.000 1.098 49 N HN -0.559 7.749 8.380 0.025 0.087 0.444 50 P HA -0.005 4.407 4.420 -0.013 0.000 0.215 50 P C -0.846 176.454 177.300 0.000 0.000 1.157 50 P CA 1.525 64.616 63.100 -0.015 0.000 0.856 50 P CB 0.532 32.219 31.700 -0.021 0.000 0.786 51 E N -4.609 115.595 120.200 0.007 0.000 3.625 51 E HA 0.104 4.478 4.350 0.039 0.000 0.166 51 E C -1.878 174.750 176.600 0.047 0.000 0.978 51 E CA -0.671 55.746 56.400 0.029 0.000 1.429 51 E CB -0.396 29.318 29.700 0.024 0.000 1.100 51 E HN 0.099 8.458 8.360 -0.003 0.000 0.428 52 N N 0.409 119.137 118.700 0.046 0.000 2.918 52 N HA 0.273 5.067 4.740 0.090 0.000 0.270 52 N C -0.728 174.845 175.510 0.104 0.000 1.536 52 N CA -0.590 52.507 53.050 0.078 0.000 0.877 52 N CB -0.303 38.224 38.487 0.067 0.000 1.190 52 N HN -0.103 8.291 8.380 0.023 0.000 0.492 53 H N 2.704 121.793 119.070 0.031 0.000 2.317 53 H HA -0.289 4.274 4.556 0.012 0.000 0.304 53 H C 0.889 176.231 175.328 0.023 0.000 1.067 53 H CA 3.744 59.802 56.048 0.018 0.000 1.352 53 H CB 1.056 30.820 29.762 0.005 0.000 1.398 53 H HN -0.003 8.398 8.280 0.202 0.000 0.510 54 D N -2.076 118.451 120.400 0.213 0.000 2.162 54 D HA -0.139 4.580 4.640 0.132 0.000 0.205 54 D C 1.614 177.986 176.300 0.121 0.000 0.964 54 D CA 2.972 57.048 54.000 0.127 0.000 0.847 54 D CB -0.297 40.540 40.800 0.061 0.000 0.988 54 D HN 0.463 8.945 8.370 0.187 0.000 0.480 55 I N -1.837 118.812 120.570 0.133 0.000 2.335 55 I HA -0.389 3.855 4.170 0.123 0.000 0.251 55 I C 1.227 177.489 176.117 0.240 0.000 1.129 55 I CA 3.323 64.719 61.300 0.160 0.000 1.402 55 I CB -0.165 37.935 38.000 0.167 0.000 1.069 55 I HN -0.101 8.186 8.210 0.128 0.000 0.424 56 A N -1.196 121.771 122.820 0.244 0.000 1.878 56 A HA -0.171 4.488 4.320 0.566 0.000 0.213 56 A C 1.820 179.554 177.584 0.251 0.000 1.192 56 A CA 2.859 55.095 52.037 0.332 0.000 0.619 56 A CB -0.647 18.491 19.000 0.231 0.000 0.837 56 A HN -0.522 7.718 8.150 0.189 0.024 0.446 57 N N -1.772 117.018 118.700 0.149 0.000 2.223 57 N HA -0.350 4.426 4.740 0.061 0.000 0.185 57 N C 1.918 177.492 175.510 0.107 0.000 1.016 57 N CA 3.360 56.467 53.050 0.095 0.000 0.863 57 N CB -0.159 38.369 38.487 0.068 0.000 0.983 57 N HN -0.470 7.995 8.380 0.142 0.000 0.429 58 E N 0.004 120.255 120.200 0.086 0.000 2.017 58 E HA -0.289 4.081 4.350 0.034 0.000 0.193 58 E C 2.224 178.827 176.600 0.005 0.000 0.997 58 E CA 3.474 59.897 56.400 0.037 0.000 0.804 58 E CB 0.159 29.870 29.700 0.019 0.000 0.757 58 E HN -0.293 8.104 8.360 0.102 0.023 0.448 59 V N -0.873 119.001 119.914 -0.068 0.000 2.490 59 V HA -0.460 3.522 4.120 -0.230 0.000 0.250 59 V C 2.237 178.229 176.094 -0.169 0.000 1.061 59 V CA 3.409 65.550 62.300 -0.264 0.000 1.064 59 V CB -0.244 31.099 31.823 -0.800 0.000 0.670 59 V HN -0.827 7.347 8.190 -0.027 0.000 0.461 60 F N 0.951 120.822 119.950 -0.132 0.000 2.186 60 F HA -0.372 4.082 4.527 -0.122 0.000 0.299 60 F C 1.516 177.276 175.800 -0.066 0.000 1.090 60 F CA 4.055 61.990 58.000 -0.108 0.000 1.307 60 F CB -0.224 38.701 39.000 -0.125 0.000 1.019 60 F HN -0.113 8.181 8.300 0.168 0.106 0.489 61 K N -0.818 119.698 120.400 0.194 0.000 2.103 61 K HA -0.447 3.962 4.320 0.149 0.000 0.207 61 K C 2.400 179.073 176.600 0.122 0.000 1.048 61 K CA 3.711 60.078 56.287 0.133 0.000 0.930 61 K CB -0.317 32.230 32.500 0.078 0.000 0.716 61 K HN -0.402 7.856 8.250 0.165 0.091 0.444 62 H N -0.623 118.421 119.070 -0.043 0.000 2.470 62 H HA -0.080 4.439 4.556 -0.061 0.000 0.289 62 H C 2.149 177.418 175.328 -0.099 0.000 1.033 62 H CA 2.148 58.146 56.048 -0.083 0.000 1.331 62 H CB 0.244 29.929 29.762 -0.130 0.000 1.414 62 H HN -0.760 7.581 8.280 0.119 0.010 0.545 63 L N 0.736 121.840 121.223 -0.197 0.000 2.095 63 L HA -0.068 4.193 4.340 -0.393 -0.157 0.204 63 L C 1.685 178.488 176.870 -0.112 0.000 1.080 63 L CA 2.454 57.129 54.840 -0.275 0.000 0.759 63 L CB -0.053 41.787 42.059 -0.366 0.000 0.914 63 L HN -0.282 7.759 8.230 -0.112 0.123 0.439 64 Q N -0.986 118.837 119.800 0.037 0.000 2.030 64 Q HA -0.494 3.965 4.340 0.199 0.000 0.204 64 Q C 2.248 178.290 176.000 0.070 0.000 0.986 64 Q CA 3.750 59.642 55.803 0.148 0.000 0.843 64 Q CB -0.320 28.568 28.738 0.250 0.000 0.904 64 Q HN 0.517 8.721 8.270 0.074 0.110 0.420 65 N N -2.208 116.516 118.700 0.040 0.000 2.309 65 N HA -0.254 4.691 4.740 0.036 -0.184 0.182 65 N C 2.357 177.843 175.510 -0.040 0.000 1.018 65 N CA 2.632 55.694 53.050 0.021 0.000 0.876 65 N CB 0.181 38.695 38.487 0.045 0.000 0.972 65 N HN -0.689 7.723 8.380 0.053 0.000 0.434 66 E N -0.297 119.826 120.200 -0.128 0.000 2.208 66 E HA -0.272 3.949 4.350 -0.214 0.000 0.193 66 E C 2.094 178.565 176.600 -0.216 0.000 0.988 66 E CA 2.542 58.799 56.400 -0.237 0.000 0.828 66 E CB -0.085 29.363 29.700 -0.420 0.000 0.763 66 E HN -0.618 7.525 8.360 -0.139 0.134 0.478 67 I N -0.675 119.847 120.570 -0.081 0.000 2.185 67 I HA -0.473 3.722 4.170 0.043 0.000 0.235 67 I C 1.245 177.427 176.117 0.107 0.000 1.069 67 I CA 4.179 65.511 61.300 0.055 0.000 1.354 67 I CB -0.033 38.048 38.000 0.134 0.000 1.093 67 I HN -0.478 7.563 8.210 -0.049 0.139 0.411 68 N N -0.414 118.334 118.700 0.080 0.000 2.192 68 N HA -0.461 4.334 4.740 0.092 0.000 0.188 68 N C 2.222 177.769 175.510 0.063 0.000 1.013 68 N CA 3.263 56.358 53.050 0.075 0.000 0.863 68 N CB -0.657 37.862 38.487 0.054 0.000 0.990 68 N HN -0.480 7.941 8.380 0.069 0.000 0.430 69 R N 0.693 121.202 120.500 0.016 0.000 2.091 69 R HA -0.253 4.095 4.340 0.013 0.000 0.238 69 R C 2.338 178.638 176.300 -0.001 0.000 1.136 69 R CA 3.193 59.288 56.100 -0.008 0.000 0.959 69 R CB -0.063 30.206 30.300 -0.053 0.000 0.856 69 R HN -0.457 7.787 8.270 -0.004 0.024 0.437 70 L N -2.232 118.968 121.223 -0.038 0.000 2.298 70 L HA -0.042 4.303 4.340 0.007 0.000 0.209 70 L C 1.985 179.121 176.870 0.443 0.000 1.084 70 L CA 1.967 56.814 54.840 0.011 0.000 0.816 70 L CB 0.030 41.681 42.059 -0.680 0.000 0.967 70 L HN -0.453 7.632 8.230 -0.090 0.091 0.460 71 E N -0.556 119.933 120.200 0.481 0.000 2.204 71 E HA -0.313 4.292 4.350 0.425 0.000 0.194 71 E C 1.129 177.850 176.600 0.202 0.000 0.989 71 E CA 3.119 59.736 56.400 0.363 0.000 0.824 71 E CB -0.019 29.804 29.700 0.204 0.000 0.756 71 E HN 0.516 8.969 8.360 0.345 0.114 0.477 72 K N -2.591 117.912 120.400 0.171 0.000 2.067 72 K HA -0.105 4.303 4.320 0.146 0.000 0.203 72 K C 1.894 178.597 176.600 0.173 0.000 1.048 72 K CA 2.763 59.138 56.287 0.146 0.000 0.954 72 K CB 0.690 33.247 32.500 0.094 0.000 0.737 72 K HN -0.382 7.940 8.250 0.161 0.025 0.444 73 Q N -0.911 118.983 119.800 0.157 0.000 2.230 73 Q HA -0.094 4.312 4.340 0.110 0.000 0.202 73 Q C 1.364 177.472 176.000 0.181 0.000 0.963 73 Q CA 2.133 58.018 55.803 0.136 0.000 0.866 73 Q CB -0.014 28.781 28.738 0.095 0.000 0.931 73 Q HN -0.571 7.787 8.270 0.146 0.000 0.452 74 A N -0.456 122.528 122.820 0.274 0.000 2.988 74 A HA 0.070 4.526 4.320 0.227 0.000 0.288 74 A C -1.368 176.414 177.584 0.330 0.000 1.385 74 A CA 0.308 52.527 52.037 0.303 0.000 1.001 74 A CB -0.726 18.569 19.000 0.492 0.000 1.071 74 A HN 0.102 8.310 8.150 0.309 0.128 0.608 75 F N -2.465 117.520 119.950 0.059 0.000 2.288 75 F HA -0.030 4.501 4.527 0.007 0.000 0.370 75 F C -1.638 174.174 175.800 0.019 0.000 0.835 75 F CA 0.600 58.613 58.000 0.023 0.000 1.004 75 F CB 2.254 41.263 39.000 0.015 0.000 1.111 75 F HN -0.863 7.486 8.300 0.244 0.098 0.621 76 L N 2.454 123.778 121.223 0.168 0.000 2.315 76 L HA 0.144 4.491 4.340 0.012 0.000 0.278 76 L C -2.057 174.833 176.870 0.033 0.000 1.088 76 L CA -0.120 54.764 54.840 0.073 0.000 0.899 76 L CB -0.786 41.339 42.059 0.110 0.000 1.277 76 L HN -0.342 8.031 8.230 0.238 0.000 0.431 77 D N 1.578 121.969 120.400 -0.014 0.000 2.470 77 D HA 0.065 4.709 4.640 0.006 0.000 0.233 77 D C -0.678 175.606 176.300 -0.028 0.000 1.372 77 D CA -0.604 53.391 54.000 -0.008 0.000 0.994 77 D CB 0.925 41.726 40.800 0.002 0.000 1.377 77 D HN -0.329 8.006 8.370 -0.058 0.000 0.586 78 Q N 2.117 121.907 119.800 -0.017 0.000 2.397 78 Q HA -0.249 4.083 4.340 -0.014 0.000 0.352 78 Q C -1.660 174.319 176.000 -0.035 0.000 1.363 78 Q CA 1.132 56.922 55.803 -0.021 0.000 0.937 78 Q CB -0.282 28.444 28.738 -0.020 0.000 1.084 78 Q HN 0.259 8.525 8.270 -0.007 0.000 0.314 79 N N 2.625 121.308 118.700 -0.029 0.000 2.679 79 N HA 0.038 4.754 4.740 -0.040 0.000 0.240 79 N C -0.869 174.629 175.510 -0.021 0.000 1.537 79 N CA 0.734 53.763 53.050 -0.035 0.000 0.793 79 N CB 0.655 39.111 38.487 -0.051 0.000 1.391 79 N HN 0.147 8.516 8.380 -0.019 0.000 0.524 80 A N 2.486 125.297 122.820 -0.015 0.000 1.346 80 A HA -0.319 3.996 4.320 -0.007 0.000 0.342 80 A C -0.260 177.321 177.584 -0.004 0.000 1.689 80 A CA 1.843 53.875 52.037 -0.009 0.000 1.090 80 A CB -1.733 17.262 19.000 -0.008 0.000 1.472 80 A HN 0.206 8.346 8.150 -0.017 0.000 0.721 81 D N 1.202 121.601 120.400 -0.002 0.000 2.478 81 D HA 0.029 4.672 4.640 0.005 0.000 0.274 81 D C -0.798 175.505 176.300 0.005 0.000 1.234 81 D CA -0.402 53.600 54.000 0.003 0.000 1.069 81 D CB 1.371 42.174 40.800 0.006 0.000 1.113 81 D HN 0.170 8.510 8.370 -0.004 0.028 0.571 82 R N -1.513 118.993 120.500 0.009 0.000 2.782 82 R HA -0.005 4.343 4.340 0.013 0.000 0.293 82 R C -0.876 175.435 176.300 0.017 0.000 1.333 82 R CA -0.730 55.378 56.100 0.013 0.000 1.479 82 R CB -0.250 30.058 30.300 0.013 0.000 1.306 82 R HN 0.249 8.525 8.270 0.010 0.000 0.654 83 A N -0.222 122.609 122.820 0.018 0.000 2.869 83 A HA -0.245 4.087 4.320 0.020 0.000 0.280 83 A C -0.906 176.685 177.584 0.012 0.000 1.458 83 A CA 1.138 53.187 52.037 0.019 0.000 0.776 83 A CB -2.033 16.983 19.000 0.028 0.000 1.028 83 A HN 0.103 8.442 8.150 0.016 -0.179 0.547 84 S N -1.100 114.607 115.700 0.011 0.000 2.371 84 S HA -0.110 4.369 4.470 0.015 0.000 0.221 84 S C 0.313 174.918 174.600 0.008 0.000 1.036 84 S CA 1.479 59.687 58.200 0.013 0.000 0.965 84 S CB 1.210 64.420 63.200 0.017 0.000 0.845 84 S HN -0.214 8.256 8.310 0.012 -0.153 0.475 85 R N -1.823 118.680 120.500 0.004 0.000 1.238 85 R HA -0.257 4.080 4.340 -0.004 0.000 0.414 85 R C -1.543 174.770 176.300 0.022 0.000 1.344 85 R CA 0.964 57.061 56.100 -0.005 0.000 1.242 85 R CB 0.022 30.294 30.300 -0.048 0.000 3.546 85 R HN 0.008 8.282 8.270 0.007 0.000 0.491 86 R N 2.756 123.277 120.500 0.035 0.000 2.569 86 R HA 0.242 4.639 4.340 0.095 0.000 0.429 86 R C -0.871 175.478 176.300 0.082 0.000 0.994 86 R CA 0.068 56.208 56.100 0.067 0.000 1.089 86 R CB 0.592 30.922 30.300 0.050 0.000 1.420 86 R HN 0.432 8.716 8.270 0.024 0.000 0.615 87 T N -3.341 111.266 114.554 0.088 0.000 3.182 87 T HA 0.090 4.495 4.350 0.091 0.000 0.244 87 T C -0.149 174.673 174.700 0.204 0.000 0.981 87 T CA -0.284 61.877 62.100 0.101 0.000 1.182 87 T CB 0.749 69.649 68.868 0.054 0.000 1.043 87 T HN -0.324 7.952 8.240 0.061 0.000 0.424 88 F N 0.000 119.956 119.950 0.011 0.000 2.286 88 F HA 0.000 4.533 4.527 0.011 0.000 0.279 88 F CA 0.000 58.006 58.000 0.010 0.000 1.383 88 F CB 0.000 39.005 39.000 0.009 0.000 1.145 88 F HN 0.000 8.325 8.300 0.042 0.000 0.574