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 1ns1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDSNTVSSFQ VDCFLWHVRK QVVDQELGDA PFLDRLRRDQ KSLRGRGSTL DATA SEQUENCE GLNIEAATHV GKQIVEKILK EES 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 4.466 4.480 -0.023 0.000 0.000 1 M C 0.000 176.293 176.300 -0.011 0.000 0.000 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.000 1 M CB 0.000 32.586 32.600 -0.023 0.000 0.000 2 D N 5.313 125.706 120.400 -0.011 0.000 2.424 2 D HA 0.214 4.853 4.640 -0.001 0.000 0.244 2 D C 0.145 176.447 176.300 0.003 0.000 1.134 2 D CA -0.084 53.914 54.000 -0.003 0.000 0.881 2 D CB 1.605 42.404 40.800 -0.001 0.000 1.191 2 D HN 0.078 8.439 8.370 -0.015 0.000 0.445 3 S N 1.936 117.642 115.700 0.009 0.000 2.387 3 S HA -0.255 4.226 4.470 0.019 0.000 0.226 3 S C 1.427 176.044 174.600 0.028 0.000 1.026 3 S CA 3.012 61.223 58.200 0.018 0.000 0.972 3 S CB 0.315 63.525 63.200 0.017 0.000 0.814 3 S HN 0.540 8.855 8.310 0.008 0.000 0.477 4 N N 0.607 119.322 118.700 0.024 0.000 2.192 4 N HA -0.214 4.547 4.740 0.034 0.000 0.188 4 N C 2.302 177.838 175.510 0.044 0.000 1.013 4 N CA 3.329 56.398 53.050 0.031 0.000 0.863 4 N CB -0.720 37.782 38.487 0.024 0.000 0.990 4 N HN 0.285 8.676 8.380 0.017 0.000 0.430 5 T N 1.484 116.057 114.554 0.032 0.000 2.821 5 T HA -0.252 4.124 4.350 0.043 0.000 0.267 5 T C 1.814 176.558 174.700 0.073 0.000 1.046 5 T CA 4.191 66.310 62.100 0.032 0.000 1.139 5 T CB -0.528 68.333 68.868 -0.011 0.000 0.871 5 T HN -0.668 7.465 8.240 0.019 0.118 0.454 6 V N 1.488 121.444 119.914 0.071 0.000 2.358 6 V HA -0.458 3.762 4.120 0.167 0.000 0.246 6 V C 1.473 177.667 176.094 0.165 0.000 1.047 6 V CA 4.190 66.567 62.300 0.127 0.000 1.035 6 V CB -0.542 31.330 31.823 0.082 0.000 0.658 6 V HN -0.298 7.810 8.190 0.043 0.108 0.452 7 S N 1.075 116.838 115.700 0.105 0.000 2.348 7 S HA -0.286 4.231 4.470 0.079 0.000 0.221 7 S C 2.393 177.059 174.600 0.111 0.000 1.033 7 S CA 3.253 61.505 58.200 0.087 0.000 1.010 7 S CB -0.921 62.312 63.200 0.055 0.000 0.891 7 S HN 0.114 8.471 8.310 0.078 0.000 0.442 8 S N 3.431 119.203 115.700 0.120 0.000 2.387 8 S HA -0.337 4.197 4.470 0.107 0.000 0.230 8 S C 1.810 176.533 174.600 0.205 0.000 1.035 8 S CA 3.756 62.037 58.200 0.134 0.000 1.014 8 S CB -0.344 62.925 63.200 0.116 0.000 0.836 8 S HN 0.124 8.384 8.310 0.102 0.110 0.466 9 F N 3.764 123.738 119.950 0.040 0.000 2.084 9 F HA -0.244 4.309 4.527 0.044 0.000 0.296 9 F C 1.309 177.146 175.800 0.062 0.000 1.111 9 F CA 2.263 60.288 58.000 0.042 0.000 1.224 9 F CB -0.292 38.720 39.000 0.021 0.000 0.991 9 F HN -0.198 8.185 8.300 0.318 0.108 0.471 10 Q N -0.861 118.976 119.800 0.062 0.000 2.152 10 Q HA -0.504 3.758 4.340 -0.129 0.000 0.206 10 Q C 2.476 178.494 176.000 0.030 0.000 0.985 10 Q CA 4.189 59.980 55.803 -0.019 0.000 0.863 10 Q CB -0.154 28.606 28.738 0.036 0.000 0.904 10 Q HN 0.038 8.355 8.270 0.184 0.063 0.422 11 V N 0.675 120.634 119.914 0.075 0.000 2.261 11 V HA -0.553 3.649 4.120 0.137 0.000 0.246 11 V C 1.598 177.787 176.094 0.159 0.000 1.047 11 V CA 5.155 67.528 62.300 0.123 0.000 1.015 11 V CB -0.192 31.693 31.823 0.103 0.000 0.642 11 V HN 0.122 8.277 8.190 0.085 0.086 0.446 12 D N -0.392 120.076 120.400 0.115 0.000 2.182 12 D HA -0.310 4.427 4.640 0.161 0.000 0.201 12 D C 2.465 178.826 176.300 0.100 0.000 0.986 12 D CA 3.571 57.646 54.000 0.124 0.000 0.847 12 D CB -0.758 40.123 40.800 0.134 0.000 0.942 12 D HN -0.236 8.201 8.370 0.112 0.000 0.467 13 C N -0.189 119.086 119.300 -0.041 0.000 2.442 13 C HA -0.377 4.013 4.460 -0.117 0.000 0.279 13 C C 1.915 177.020 174.990 0.192 0.000 1.237 13 C CA 5.672 64.653 59.018 -0.062 0.000 1.722 13 C CB -0.276 27.312 27.740 -0.253 0.000 2.056 13 C HN 0.205 8.258 8.230 -0.117 0.107 0.469 14 F N 1.730 121.726 119.950 0.077 0.000 2.120 14 F HA -0.387 4.263 4.527 0.205 0.000 0.300 14 F C 1.750 177.661 175.800 0.185 0.000 1.095 14 F CA 3.889 61.978 58.000 0.148 0.000 1.249 14 F CB -0.003 39.051 39.000 0.089 0.000 0.995 14 F HN -0.096 8.383 8.300 0.298 0.000 0.480 15 L N -2.055 119.300 121.223 0.220 0.000 1.989 15 L HA -0.559 3.791 4.340 0.016 0.000 0.211 15 L C 1.852 178.790 176.870 0.113 0.000 1.071 15 L CA 3.524 58.434 54.840 0.117 0.000 0.749 15 L CB -0.704 41.459 42.059 0.175 0.000 0.890 15 L HN 0.410 8.721 8.230 0.316 0.108 0.431 16 W N -0.996 120.318 121.300 0.024 0.000 2.321 16 W HA -0.531 4.163 4.660 0.056 0.000 0.306 16 W C 1.471 178.014 176.519 0.039 0.000 1.217 16 W CA 4.708 62.073 57.345 0.032 0.000 1.257 16 W CB -0.163 29.303 29.460 0.010 0.000 1.145 16 W HN 0.427 8.705 8.180 0.354 0.114 0.509 17 H N -0.562 118.629 119.070 0.202 0.000 2.256 17 H HA -0.485 4.146 4.556 0.125 0.000 0.299 17 H C 2.249 177.446 175.328 -0.219 0.000 1.071 17 H CA 3.541 59.600 56.048 0.017 0.000 1.280 17 H CB 0.555 30.309 29.762 -0.013 0.000 1.370 17 H HN -0.369 8.068 8.280 0.423 0.096 0.490 18 V N -0.695 118.987 119.914 -0.386 0.000 2.317 18 V HA -0.566 3.243 4.120 -0.517 0.000 0.251 18 V C 2.202 178.164 176.094 -0.219 0.000 1.065 18 V CA 4.406 66.460 62.300 -0.411 0.000 1.049 18 V CB -0.567 31.008 31.823 -0.412 0.000 0.651 18 V HN -0.048 7.889 8.190 -0.422 0.000 0.450 19 R N -1.016 119.409 120.500 -0.125 0.000 2.080 19 R HA -0.443 4.070 4.340 0.288 0.000 0.236 19 R C 2.089 178.347 176.300 -0.069 0.000 1.137 19 R CA 3.800 59.961 56.100 0.102 0.000 0.943 19 R CB -0.408 29.959 30.300 0.112 0.000 0.846 19 R HN 0.321 8.332 8.270 -0.129 0.182 0.431 20 K N -0.716 119.423 120.400 -0.435 0.000 2.160 20 K HA -0.364 3.637 4.320 -0.532 0.000 0.206 20 K C 2.643 179.107 176.600 -0.226 0.000 1.047 20 K CA 2.721 58.724 56.287 -0.475 0.000 0.930 20 K CB -0.512 31.581 32.500 -0.678 0.000 0.720 20 K HN 0.064 7.862 8.250 -0.577 0.106 0.450 21 Q N -2.340 117.341 119.800 -0.197 0.000 2.123 21 Q HA -0.241 4.023 4.340 -0.128 0.000 0.199 21 Q C 2.435 178.386 176.000 -0.082 0.000 0.966 21 Q CA 3.293 59.002 55.803 -0.156 0.000 0.845 21 Q CB 0.075 28.671 28.738 -0.237 0.000 0.907 21 Q HN -0.299 7.693 8.270 -0.247 0.130 0.439 22 V N 0.111 120.010 119.914 -0.025 0.000 2.427 22 V HA -0.430 3.678 4.120 -0.020 0.000 0.248 22 V C 1.583 177.745 176.094 0.114 0.000 1.051 22 V CA 3.969 66.297 62.300 0.046 0.000 1.048 22 V CB -0.270 31.582 31.823 0.048 0.000 0.666 22 V HN -0.310 7.748 8.190 -0.027 0.115 0.456 23 V N -0.453 119.524 119.914 0.105 0.000 2.379 23 V HA -0.444 3.728 4.120 0.087 0.000 0.245 23 V C 2.339 178.414 176.094 -0.032 0.000 1.044 23 V CA 4.704 67.008 62.300 0.007 0.000 1.036 23 V CB -0.326 31.379 31.823 -0.196 0.000 0.664 23 V HN -0.059 8.083 8.190 0.059 0.083 0.453 24 D N 0.176 120.543 120.400 -0.054 0.000 2.309 24 D HA -0.218 4.395 4.640 -0.044 0.000 0.212 24 D C 1.212 177.495 176.300 -0.029 0.000 0.968 24 D CA 2.904 56.877 54.000 -0.045 0.000 0.882 24 D CB -0.318 40.452 40.800 -0.049 0.000 0.918 24 D HN -0.107 8.148 8.370 -0.074 0.070 0.503 25 Q N -2.680 117.107 119.800 -0.022 0.000 2.444 25 Q HA -0.028 4.299 4.340 -0.022 0.000 0.206 25 Q C -1.028 174.967 176.000 -0.009 0.000 0.948 25 Q CA 0.145 55.937 55.803 -0.018 0.000 0.946 25 Q CB 0.341 29.065 28.738 -0.023 0.000 1.027 25 Q HN -0.595 7.486 8.270 -0.016 0.179 0.513 26 E N -4.421 115.776 120.200 -0.004 0.000 2.287 26 E HA -0.400 3.999 4.350 -0.002 -0.050 0.229 26 E C -0.923 175.683 176.600 0.010 0.000 1.194 26 E CA 1.226 57.626 56.400 -0.000 0.000 0.704 26 E CB -2.689 27.007 29.700 -0.006 0.000 1.216 26 E HN 0.160 8.304 8.360 -0.008 0.210 0.381 27 L N -4.218 117.023 121.223 0.030 0.000 3.366 27 L HA 0.206 4.557 4.340 0.019 0.000 0.304 27 L C -0.394 176.529 176.870 0.088 0.000 1.292 27 L CA -0.795 54.066 54.840 0.034 0.000 1.012 27 L CB 0.581 42.644 42.059 0.006 0.000 1.414 27 L HN -0.566 7.691 8.230 0.045 0.000 0.603 28 G N -0.560 108.305 108.800 0.108 0.000 2.353 28 G HA2 0.002 4.183 3.960 0.369 0.000 0.284 28 G HA3 0.002 4.023 3.960 0.102 0.000 0.284 28 G C -0.582 174.378 174.900 0.100 0.000 1.172 28 G CA -0.236 44.967 45.100 0.171 0.000 0.854 28 G HN -0.301 8.026 8.290 0.062 0.000 0.485 29 D N 2.561 123.035 120.400 0.124 0.000 2.232 29 D HA -0.166 4.502 4.640 0.046 0.000 0.220 29 D C 0.089 176.418 176.300 0.049 0.000 0.982 29 D CA 1.237 55.279 54.000 0.069 0.000 0.892 29 D CB 0.072 40.912 40.800 0.066 0.000 1.040 29 D HN 0.477 8.974 8.370 0.211 0.000 0.463 30 A N -2.906 119.949 122.820 0.058 0.000 2.557 30 A HA 0.094 4.417 4.320 0.005 0.000 0.183 30 A C -1.383 176.218 177.584 0.029 0.000 1.851 30 A CA 0.169 52.221 52.037 0.026 0.000 1.521 30 A CB -1.256 17.757 19.000 0.021 0.000 1.343 30 A HN -0.322 7.889 8.150 0.101 0.000 0.335 31 P HA 0.019 4.465 4.420 0.043 0.000 0.218 31 P C 0.575 177.941 177.300 0.111 0.000 1.152 31 P CA 1.984 65.126 63.100 0.070 0.000 0.826 31 P CB 0.078 31.821 31.700 0.071 0.000 0.790 32 F N 0.577 120.515 119.950 -0.020 0.000 2.134 32 F HA -0.294 4.218 4.527 -0.026 0.000 0.299 32 F C 1.328 177.103 175.800 -0.042 0.000 1.097 32 F CA 2.836 60.817 58.000 -0.033 0.000 1.264 32 F CB -0.240 38.732 39.000 -0.046 0.000 1.001 32 F HN -0.703 7.956 8.300 0.253 -0.207 0.479 33 L N -0.678 120.346 121.223 -0.332 0.000 2.017 33 L HA -0.381 3.505 4.340 -0.756 0.000 0.208 33 L C 1.428 178.159 176.870 -0.232 0.000 1.073 33 L CA 2.626 57.209 54.840 -0.428 0.000 0.745 33 L CB -0.788 41.121 42.059 -0.250 0.000 0.894 33 L HN -0.162 8.016 8.230 -0.085 0.000 0.432 34 D N -1.309 119.029 120.400 -0.103 0.000 2.133 34 D HA -0.375 4.240 4.640 -0.042 0.000 0.195 34 D C 2.363 178.647 176.300 -0.026 0.000 0.997 34 D CA 3.537 57.511 54.000 -0.044 0.000 0.840 34 D CB -0.103 40.692 40.800 -0.008 0.000 0.947 34 D HN -0.329 7.998 8.370 -0.071 0.000 0.452 35 R N -1.346 119.146 120.500 -0.015 0.000 2.096 35 R HA -0.325 4.044 4.340 0.049 0.000 0.235 35 R C 2.690 179.003 176.300 0.022 0.000 1.127 35 R CA 3.262 59.382 56.100 0.033 0.000 0.968 35 R CB -0.123 30.231 30.300 0.091 0.000 0.861 35 R HN 0.001 8.156 8.270 -0.013 0.107 0.440 36 L N -0.188 120.967 121.223 -0.113 0.000 2.046 36 L HA -0.329 3.990 4.340 -0.036 0.000 0.208 36 L C 1.680 178.597 176.870 0.078 0.000 1.077 36 L CA 3.013 57.768 54.840 -0.142 0.000 0.747 36 L CB -0.377 41.356 42.059 -0.543 0.000 0.896 36 L HN 0.080 7.979 8.230 -0.232 0.192 0.432 37 R N -1.456 119.054 120.500 0.016 0.000 2.070 37 R HA -0.400 4.016 4.340 0.128 0.000 0.232 37 R C 2.451 178.814 176.300 0.105 0.000 1.138 37 R CA 4.138 60.284 56.100 0.075 0.000 0.936 37 R CB -0.401 29.910 30.300 0.019 0.000 0.839 37 R HN 0.191 8.341 8.270 -0.067 0.080 0.429 38 R N -2.043 118.502 120.500 0.074 0.000 2.127 38 R HA -0.342 4.034 4.340 0.060 0.000 0.238 38 R C 2.636 178.999 176.300 0.105 0.000 1.134 38 R CA 3.177 59.321 56.100 0.074 0.000 0.975 38 R CB -0.561 29.774 30.300 0.058 0.000 0.865 38 R HN -0.062 8.237 8.270 0.048 0.000 0.447 39 D N -0.153 120.343 120.400 0.160 0.000 2.149 39 D HA -0.138 4.598 4.640 0.161 0.000 0.201 39 D C 2.209 178.613 176.300 0.172 0.000 0.972 39 D CA 3.221 57.349 54.000 0.213 0.000 0.835 39 D CB -0.438 40.569 40.800 0.345 0.000 0.966 39 D HN 0.198 8.441 8.370 0.157 0.221 0.476 40 Q N 0.276 120.218 119.800 0.237 0.000 2.050 40 Q HA -0.299 3.857 4.340 -0.306 0.000 0.202 40 Q C 2.262 178.247 176.000 -0.025 0.000 0.980 40 Q CA 3.174 59.002 55.803 0.042 0.000 0.840 40 Q CB -0.198 28.680 28.738 0.234 0.000 0.898 40 Q HN -0.082 8.275 8.270 0.329 0.110 0.424 41 K N -1.075 119.347 120.400 0.036 0.000 2.063 41 K HA -0.361 3.960 4.320 0.003 0.000 0.208 41 K C 2.516 179.125 176.600 0.016 0.000 1.048 41 K CA 3.401 59.699 56.287 0.019 0.000 0.928 41 K CB -0.458 32.060 32.500 0.030 0.000 0.713 41 K HN -0.245 8.050 8.250 0.075 0.000 0.442 42 S N -0.312 115.411 115.700 0.038 0.000 2.383 42 S HA -0.227 4.264 4.470 0.035 0.000 0.227 42 S C 2.095 176.739 174.600 0.073 0.000 1.026 42 S CA 3.056 61.287 58.200 0.052 0.000 0.981 42 S CB -0.227 63.019 63.200 0.076 0.000 0.818 42 S HN -0.550 7.793 8.310 0.055 0.000 0.472 43 L N 1.791 123.040 121.223 0.044 0.000 2.083 43 L HA -0.300 4.214 4.340 0.291 0.000 0.209 43 L C 1.899 178.802 176.870 0.056 0.000 1.083 43 L CA 3.686 58.559 54.840 0.054 0.000 0.752 43 L CB -0.177 41.733 42.059 -0.248 0.000 0.899 43 L HN 0.383 8.416 8.230 0.003 0.199 0.433 44 R N -1.315 119.169 120.500 -0.028 0.000 2.092 44 R HA -0.408 3.909 4.340 -0.038 0.000 0.231 44 R C 2.656 178.959 176.300 0.006 0.000 1.119 44 R CA 4.258 60.343 56.100 -0.026 0.000 0.970 44 R CB -0.484 29.791 30.300 -0.042 0.000 0.864 44 R HN 0.589 8.629 8.270 -0.051 0.199 0.440 45 G N -1.195 107.610 108.800 0.007 0.000 2.421 45 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.216 45 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.216 45 G C 1.232 176.110 174.900 -0.036 0.000 1.171 45 G CA 1.771 46.864 45.100 -0.012 0.000 0.775 45 G HN -0.047 8.161 8.290 0.012 0.089 0.543 46 R N 1.750 122.228 120.500 -0.036 0.000 2.090 46 R HA -0.250 3.917 4.340 -0.288 0.000 0.228 46 R C 2.484 178.725 176.300 -0.098 0.000 1.110 46 R CA 3.133 59.091 56.100 -0.236 0.000 0.973 46 R CB -0.031 29.898 30.300 -0.617 0.000 0.869 46 R HN 0.142 8.433 8.270 0.036 0.000 0.440 47 G N -1.061 107.849 108.800 0.183 0.000 2.422 47 G HA2 -0.285 3.864 3.960 0.316 0.000 0.218 47 G HA3 -0.285 3.759 3.960 0.141 0.000 0.218 47 G C 0.919 175.849 174.900 0.051 0.000 1.146 47 G CA 1.928 47.139 45.100 0.184 0.000 0.769 47 G HN 0.486 8.718 8.290 0.216 0.187 0.547 48 S N -0.104 115.601 115.700 0.009 0.000 2.362 48 S HA -0.174 4.292 4.470 -0.006 0.000 0.221 48 S C 1.827 176.410 174.600 -0.029 0.000 1.032 48 S CA 3.299 61.492 58.200 -0.011 0.000 0.973 48 S CB 0.198 63.388 63.200 -0.016 0.000 0.849 48 S HN -0.127 7.993 8.310 0.010 0.195 0.465 49 T N 3.076 117.598 114.554 -0.055 0.000 2.622 49 T HA -0.316 4.001 4.350 -0.056 0.000 0.266 49 T C 2.021 176.674 174.700 -0.078 0.000 1.047 49 T CA 3.310 65.365 62.100 -0.075 0.000 1.159 49 T CB 0.092 68.895 68.868 -0.107 0.000 0.863 49 T HN 0.023 8.114 8.240 -0.059 0.114 0.422 50 L N -2.883 118.273 121.223 -0.111 0.000 2.201 50 L HA -0.217 4.072 4.340 -0.086 0.000 0.212 50 L C 1.107 177.966 176.870 -0.019 0.000 1.105 50 L CA 0.978 55.767 54.840 -0.085 0.000 0.775 50 L CB 0.207 42.180 42.059 -0.143 0.000 0.913 50 L HN 0.154 8.173 8.230 -0.160 0.116 0.440 51 G N -1.553 107.246 108.800 -0.001 0.000 2.198 51 G HA2 -0.321 3.733 3.960 0.009 0.000 0.260 51 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.260 51 G C -0.419 174.499 174.900 0.029 0.000 1.025 51 G CA 0.403 45.508 45.100 0.009 0.000 0.769 51 G HN -0.321 7.756 8.290 -0.008 0.208 0.507 52 L N -1.246 120.020 121.223 0.071 0.000 2.325 52 L HA 0.036 4.404 4.340 0.046 0.000 0.279 52 L C -0.541 176.366 176.870 0.062 0.000 1.054 52 L CA -1.043 53.847 54.840 0.082 0.000 0.804 52 L CB 1.514 43.658 42.059 0.142 0.000 1.200 52 L HN -0.789 7.479 8.230 0.102 0.023 0.436 53 N N 1.308 120.017 118.700 0.015 0.000 2.468 53 N HA -0.097 4.627 4.740 -0.028 0.000 0.265 53 N C 1.113 176.594 175.510 -0.048 0.000 1.199 53 N CA 0.420 53.455 53.050 -0.025 0.000 0.928 53 N CB 1.006 39.465 38.487 -0.047 0.000 1.059 53 N HN 0.144 8.531 8.380 0.012 0.000 0.467 54 I N 6.475 126.994 120.570 -0.086 0.000 2.353 54 I HA -0.333 3.726 4.170 -0.185 0.000 0.248 54 I C 1.302 177.347 176.117 -0.119 0.000 1.119 54 I CA 2.117 63.325 61.300 -0.152 0.000 1.417 54 I CB 0.033 37.901 38.000 -0.221 0.000 1.078 54 I HN 0.588 8.749 8.210 -0.081 0.000 0.421 55 E N 0.500 120.634 120.200 -0.109 0.000 2.031 55 E HA -0.405 3.901 4.350 -0.073 0.000 0.193 55 E C 2.393 178.920 176.600 -0.121 0.000 0.994 55 E CA 3.584 59.923 56.400 -0.103 0.000 0.800 55 E CB -0.665 28.959 29.700 -0.127 0.000 0.752 55 E HN 0.419 8.715 8.360 -0.108 0.000 0.447 56 A N -1.590 121.138 122.820 -0.155 0.000 1.930 56 A HA -0.176 3.962 4.320 -0.305 0.000 0.217 56 A C 1.752 179.331 177.584 -0.009 0.000 1.175 56 A CA 2.746 54.694 52.037 -0.148 0.000 0.627 56 A CB -0.837 18.103 19.000 -0.100 0.000 0.815 56 A HN 0.096 8.169 8.150 -0.129 0.000 0.443 57 A N -1.288 121.523 122.820 -0.016 0.000 1.902 57 A HA -0.278 4.049 4.320 0.013 0.000 0.217 57 A C 2.065 179.685 177.584 0.060 0.000 1.181 57 A CA 3.208 55.241 52.037 -0.006 0.000 0.623 57 A CB -0.878 18.058 19.000 -0.108 0.000 0.818 57 A HN -0.094 7.932 8.150 -0.050 0.094 0.443 58 T N 1.526 116.143 114.554 0.104 0.000 2.759 58 T HA -0.352 4.171 4.350 0.288 0.000 0.269 58 T C 1.774 176.679 174.700 0.343 0.000 1.042 58 T CA 5.051 67.303 62.100 0.254 0.000 1.140 58 T CB -0.497 68.486 68.868 0.192 0.000 0.864 58 T HN 0.190 8.348 8.240 0.041 0.107 0.455 59 H N 1.837 120.966 119.070 0.098 0.000 2.321 59 H HA -0.310 4.323 4.556 0.129 0.000 0.300 59 H C 2.359 177.702 175.328 0.025 0.000 1.087 59 H CA 3.390 59.485 56.048 0.079 0.000 1.319 59 H CB 0.146 29.935 29.762 0.044 0.000 1.379 59 H HN -0.672 7.741 8.280 0.392 0.101 0.501 60 V N -0.723 119.272 119.914 0.136 0.000 2.332 60 V HA -0.503 3.638 4.120 0.035 0.000 0.248 60 V C 2.179 178.251 176.094 -0.038 0.000 1.055 60 V CA 4.375 66.700 62.300 0.041 0.000 1.038 60 V CB -0.604 31.241 31.823 0.037 0.000 0.651 60 V HN -0.060 8.224 8.190 0.155 0.000 0.450 61 G N -1.585 107.193 108.800 -0.038 0.000 2.446 61 G HA2 -0.432 3.437 3.960 -0.151 0.000 0.217 61 G HA3 -0.432 3.484 3.960 -0.073 0.000 0.217 61 G C 0.701 175.244 174.900 -0.595 0.000 1.168 61 G CA 2.096 47.080 45.100 -0.192 0.000 0.771 61 G HN 0.118 8.364 8.290 0.054 0.076 0.551 62 K N 1.844 121.893 120.400 -0.585 0.000 2.059 62 K HA -0.398 3.003 4.320 -1.533 0.000 0.212 62 K C 2.333 178.700 176.600 -0.388 0.000 1.050 62 K CA 2.728 58.617 56.287 -0.664 0.000 0.927 62 K CB -0.412 32.035 32.500 -0.090 0.000 0.714 62 K HN -0.184 7.896 8.250 -0.161 0.074 0.447 63 Q N -1.576 118.098 119.800 -0.211 0.000 2.119 63 Q HA -0.199 4.073 4.340 -0.113 0.000 0.201 63 Q C 2.639 178.552 176.000 -0.146 0.000 0.972 63 Q CA 3.298 59.023 55.803 -0.131 0.000 0.847 63 Q CB -0.221 28.479 28.738 -0.063 0.000 0.903 63 Q HN -0.596 7.500 8.270 -0.156 0.081 0.433 64 I N 0.106 120.569 120.570 -0.178 0.000 2.286 64 I HA -0.406 3.709 4.170 -0.092 0.000 0.248 64 I C 2.198 178.215 176.117 -0.166 0.000 1.115 64 I CA 3.220 64.434 61.300 -0.143 0.000 1.392 64 I CB -0.791 37.136 38.000 -0.121 0.000 1.065 64 I HN -0.002 7.986 8.210 -0.202 0.101 0.418 65 V N 0.518 120.262 119.914 -0.284 0.000 2.323 65 V HA -0.492 3.538 4.120 -0.150 0.000 0.244 65 V C 1.848 177.861 176.094 -0.134 0.000 1.041 65 V CA 5.007 67.169 62.300 -0.231 0.000 1.025 65 V CB -0.257 31.333 31.823 -0.388 0.000 0.656 65 V HN 0.317 8.139 8.190 -0.432 0.109 0.451 66 E N -0.204 119.913 120.200 -0.139 0.000 2.153 66 E HA -0.383 3.933 4.350 -0.057 0.000 0.194 66 E C 2.708 179.274 176.600 -0.057 0.000 0.988 66 E CA 3.371 59.725 56.400 -0.077 0.000 0.811 66 E CB -0.359 29.300 29.700 -0.069 0.000 0.746 66 E HN -0.228 7.949 8.360 -0.198 0.064 0.466 67 K N -1.303 119.058 120.400 -0.065 0.000 2.103 67 K HA -0.224 4.075 4.320 -0.035 0.000 0.204 67 K C 2.706 179.285 176.600 -0.035 0.000 1.052 67 K CA 2.994 59.255 56.287 -0.044 0.000 0.945 67 K CB 0.049 32.523 32.500 -0.043 0.000 0.722 67 K HN -0.093 7.990 8.250 -0.089 0.114 0.443 68 I N -0.296 120.250 120.570 -0.041 0.000 2.500 68 I HA -0.349 3.808 4.170 -0.021 0.000 0.252 68 I C 1.658 177.763 176.117 -0.020 0.000 1.142 68 I CA 3.129 64.413 61.300 -0.027 0.000 1.451 68 I CB 0.362 38.346 38.000 -0.027 0.000 1.093 68 I HN -0.615 7.464 8.210 -0.060 0.095 0.430 69 L N -1.135 120.073 121.223 -0.025 0.000 2.179 69 L HA -0.266 4.198 4.340 -0.010 -0.129 0.208 69 L C 1.986 178.848 176.870 -0.013 0.000 1.096 69 L CA 2.071 56.902 54.840 -0.015 0.000 0.779 69 L CB -0.096 41.955 42.059 -0.014 0.000 0.922 69 L HN 0.251 8.248 8.230 -0.037 0.211 0.443 70 K N -1.333 119.057 120.400 -0.017 0.000 2.211 70 K HA -0.278 4.036 4.320 -0.011 0.000 0.203 70 K C 1.823 178.417 176.600 -0.010 0.000 1.050 70 K CA 2.487 58.766 56.287 -0.013 0.000 0.945 70 K CB -0.235 32.256 32.500 -0.016 0.000 0.732 70 K HN -0.185 7.844 8.250 -0.023 0.206 0.451 71 E N -2.798 117.395 120.200 -0.011 0.000 2.358 71 E HA -0.097 4.249 4.350 -0.007 0.000 0.195 71 E C -0.176 176.420 176.600 -0.006 0.000 1.010 71 E CA 0.809 57.205 56.400 -0.008 0.000 0.856 71 E CB 0.452 30.147 29.700 -0.008 0.000 0.795 71 E HN -0.418 7.802 8.360 -0.013 0.132 0.504 72 E N -2.971 117.226 120.200 -0.006 0.000 2.642 72 E HA 0.151 4.499 4.350 -0.004 0.000 0.374 72 E C -1.048 175.550 176.600 -0.004 0.000 0.961 72 E CA -0.992 55.406 56.400 -0.004 0.000 0.748 72 E CB 0.756 30.455 29.700 -0.003 0.000 1.516 72 E HN -0.651 7.528 8.360 -0.008 0.177 0.388 73 S N 0.000 115.698 115.700 -0.004 0.000 2.498 73 S HA 0.000 4.559 4.470 -0.003 -0.091 0.327 73 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 73 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 73 S HN 0.000 8.308 8.310 -0.004 0.000 0.517