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 1s3a_1_A DATA FIRST_RESID 15 DATA SEQUENCE GLREIRIHLc QRSPGSQGVR DFIEKRYVEL KKANPDLPIL IREcSDVQPK DATA SEQUENCE LWARYAFGQE TNVPLNNFSA DQVTRALENV LSGKA 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 4.017 3.960 0.095 0.000 0.244 15 G C 0.000 174.912 174.900 0.020 0.000 0.946 15 G CA 0.000 45.121 45.100 0.035 0.000 0.502 16 L N -4.263 116.975 121.223 0.025 0.000 2.656 16 L HA 0.471 4.863 4.340 -0.026 -0.067 0.252 16 L C -1.937 174.929 176.870 -0.006 0.000 1.129 16 L CA -1.424 53.439 54.840 0.038 0.000 0.962 16 L CB 0.275 42.439 42.059 0.176 0.000 1.565 16 L HN -1.026 7.211 8.230 0.011 0.000 0.389 17 R N -1.777 118.720 120.500 -0.005 0.000 2.112 17 R HA 0.031 4.369 4.340 -0.003 0.000 0.216 17 R C 0.027 176.335 176.300 0.014 0.000 1.080 17 R CA 1.703 57.805 56.100 0.002 0.000 0.996 17 R CB 1.532 31.843 30.300 0.019 0.000 0.902 17 R HN 0.111 8.331 8.270 0.006 0.054 0.449 18 E N -4.703 115.488 120.200 -0.015 0.000 2.400 18 E HA 0.314 4.683 4.350 0.031 0.000 0.285 18 E C -2.161 174.404 176.600 -0.058 0.000 1.005 18 E CA -1.082 55.332 56.400 0.022 0.000 0.816 18 E CB 3.541 33.328 29.700 0.145 0.000 1.220 18 E HN -0.160 8.157 8.360 -0.072 0.000 0.426 19 I N 1.809 122.383 120.570 0.007 0.000 2.436 19 I HA 0.754 5.100 4.170 -0.116 -0.245 0.289 19 I C -1.284 174.909 176.117 0.127 0.000 1.010 19 I CA -1.970 59.328 61.300 -0.003 0.000 1.098 19 I CB 3.045 41.038 38.000 -0.012 0.000 1.266 19 I HN 0.455 8.587 8.210 0.037 0.100 0.434 20 R N 6.761 127.382 120.500 0.201 0.000 2.412 20 R HA 0.572 5.213 4.340 0.188 -0.188 0.304 20 R C -0.353 175.972 176.300 0.042 0.000 1.066 20 R CA -1.665 54.557 56.100 0.203 0.000 0.923 20 R CB 1.680 32.161 30.300 0.303 0.000 1.156 20 R HN 0.981 9.226 8.270 0.169 0.126 0.513 21 I N 2.933 123.576 120.570 0.122 0.000 2.471 21 I HA 0.226 4.562 4.170 -0.008 -0.171 0.286 21 I C -0.638 175.574 176.117 0.158 0.000 1.079 21 I CA -0.289 61.078 61.300 0.111 0.000 1.398 21 I CB -0.088 38.092 38.000 0.301 0.000 1.403 21 I HN 0.697 9.022 8.210 0.192 0.000 0.530 22 H N 5.990 125.146 119.070 0.144 0.000 2.552 22 H HA 0.169 4.779 4.556 0.090 0.000 0.311 22 H C -1.494 173.891 175.328 0.095 0.000 1.071 22 H CA -0.722 55.386 56.048 0.101 0.000 1.307 22 H CB 0.896 30.704 29.762 0.077 0.000 1.416 22 H HN 0.506 8.768 8.280 -0.029 0.000 0.464 23 L N 4.942 126.286 121.223 0.202 0.000 3.013 23 L HA 0.304 4.810 4.340 0.147 -0.079 0.181 23 L C -0.953 175.977 176.870 0.100 0.000 1.369 23 L CA -0.630 54.297 54.840 0.145 0.000 1.743 23 L CB 2.481 44.624 42.059 0.140 0.000 1.790 23 L HN 0.631 8.845 8.230 0.189 0.130 0.899 24 c N -4.146 114.499 118.600 0.075 0.000 0.168 24 c HA -0.274 4.460 4.570 0.037 -0.142 0.017 24 c C -1.532 172.583 174.090 0.043 0.000 0.171 24 c CA 0.040 56.397 56.329 0.047 0.000 0.499 24 c CB -0.312 42.220 42.510 0.036 0.000 3.212 24 c HN 0.115 8.392 8.230 0.079 0.000 1.118 25 Q N 2.277 122.095 119.800 0.030 0.000 2.401 25 Q HA 0.417 5.063 4.340 0.031 -0.288 0.260 25 Q C -1.126 174.886 176.000 0.019 0.000 1.034 25 Q CA -0.518 55.300 55.803 0.026 0.000 0.737 25 Q CB 1.480 30.231 28.738 0.021 0.000 1.227 25 Q HN 0.460 8.744 8.270 0.024 0.000 0.488 26 R N 4.373 124.886 120.500 0.020 0.000 4.137 26 R HA 0.338 4.685 4.340 0.011 0.000 0.082 26 R C -1.144 175.165 176.300 0.014 0.000 0.716 26 R CA 0.150 56.259 56.100 0.015 0.000 1.733 26 R CB 2.966 33.275 30.300 0.015 0.000 1.564 26 R HN 0.875 9.511 8.270 0.024 -0.352 0.427 27 S N 0.499 116.210 115.700 0.018 0.000 2.806 27 S HA 0.474 4.951 4.470 0.012 0.000 0.315 27 S C -2.688 171.922 174.600 0.017 0.000 1.127 27 S CA -2.035 56.174 58.200 0.016 0.000 0.918 27 S CB 0.705 63.915 63.200 0.017 0.000 1.240 27 S HN -0.650 7.673 8.310 0.023 0.000 0.552 28 P HA -0.176 4.247 4.420 0.005 0.000 0.255 28 P C -1.455 175.853 177.300 0.013 0.000 1.132 28 P CA 0.795 63.900 63.100 0.008 0.000 0.766 28 P CB 0.373 32.075 31.700 0.003 0.000 0.715 29 G N 1.297 110.106 108.800 0.013 0.000 3.042 29 G HA2 0.283 4.257 3.960 0.024 0.000 0.278 29 G HA3 0.283 4.259 3.960 0.028 0.000 0.278 29 G C -2.385 172.524 174.900 0.015 0.000 1.371 29 G CA -1.876 43.236 45.100 0.021 0.000 1.009 29 G HN -0.361 7.935 8.290 0.010 0.000 0.523 30 S N -1.986 113.729 115.700 0.025 0.000 2.651 30 S HA 0.245 4.721 4.470 0.010 0.000 0.279 30 S C 0.205 174.829 174.600 0.040 0.000 1.148 30 S CA -2.221 55.991 58.200 0.021 0.000 0.837 30 S CB 1.685 64.891 63.200 0.010 0.000 1.138 30 S HN -0.162 8.170 8.310 0.037 0.000 0.478 31 Q N 4.078 123.900 119.800 0.037 0.000 2.250 31 Q HA 0.024 4.396 4.340 0.053 0.000 0.200 31 Q C 1.016 177.057 176.000 0.069 0.000 0.941 31 Q CA 1.970 57.802 55.803 0.048 0.000 0.872 31 Q CB -0.632 28.127 28.738 0.035 0.000 0.965 31 Q HN 0.582 8.866 8.270 0.024 0.000 0.480 32 G N 0.677 109.516 108.800 0.064 0.000 2.422 32 G HA2 -0.231 3.787 3.960 0.096 0.000 0.218 32 G HA3 -0.231 3.944 3.960 0.079 -0.167 0.218 32 G C 0.806 175.778 174.900 0.121 0.000 1.140 32 G CA 2.251 47.404 45.100 0.089 0.000 0.775 32 G HN -0.220 8.096 8.290 0.044 0.000 0.545 33 V N 2.620 122.590 119.914 0.095 0.000 2.244 33 V HA -0.500 3.649 4.120 0.048 0.000 0.244 33 V C 1.310 177.546 176.094 0.236 0.000 1.042 33 V CA 4.094 66.461 62.300 0.112 0.000 1.006 33 V CB -0.190 31.671 31.823 0.063 0.000 0.641 33 V HN -0.560 7.561 8.190 0.068 0.109 0.446 34 R N -0.586 120.010 120.500 0.160 0.000 2.134 34 R HA -0.540 3.884 4.340 0.141 0.000 0.248 34 R C 2.140 178.533 176.300 0.155 0.000 1.143 34 R CA 3.769 59.953 56.100 0.141 0.000 0.957 34 R CB -0.310 30.042 30.300 0.088 0.000 0.867 34 R HN -0.309 8.030 8.270 0.115 0.000 0.441 35 D N -1.595 118.895 120.400 0.150 0.000 2.092 35 D HA -0.318 4.382 4.640 0.100 0.000 0.193 35 D C 2.150 178.561 176.300 0.186 0.000 0.994 35 D CA 3.401 57.485 54.000 0.139 0.000 0.828 35 D CB -0.380 40.495 40.800 0.124 0.000 0.963 35 D HN 0.022 8.352 8.370 0.135 0.121 0.450 36 F N 0.888 120.880 119.950 0.069 0.000 2.043 36 F HA -0.460 4.111 4.527 0.072 0.000 0.297 36 F C 1.506 177.378 175.800 0.120 0.000 1.121 36 F CA 3.026 61.075 58.000 0.082 0.000 1.199 36 F CB 0.108 39.154 39.000 0.076 0.000 0.968 36 F HN -0.435 8.080 8.300 0.359 0.000 0.478 37 I N -3.188 117.533 120.570 0.251 0.000 2.185 37 I HA -0.505 3.650 4.170 -0.024 0.000 0.246 37 I C 1.372 177.483 176.117 -0.009 0.000 1.088 37 I CA 2.776 64.132 61.300 0.093 0.000 1.347 37 I CB -1.186 36.929 38.000 0.191 0.000 1.041 37 I HN 0.473 8.842 8.210 0.543 0.167 0.415 38 E N -3.172 117.044 120.200 0.026 0.000 2.207 38 E HA 0.017 4.344 4.350 -0.039 0.000 0.197 38 E C 1.589 178.201 176.600 0.020 0.000 0.914 38 E CA 0.640 57.041 56.400 0.003 0.000 0.914 38 E CB 0.666 30.370 29.700 0.007 0.000 0.893 38 E HN -0.234 8.019 8.360 0.068 0.147 0.479 39 K N -0.462 119.958 120.400 0.034 0.000 2.167 39 K HA -0.158 4.178 4.320 0.027 0.000 0.203 39 K C 1.995 178.611 176.600 0.027 0.000 1.052 39 K CA 2.268 58.575 56.287 0.033 0.000 0.956 39 K CB 0.417 32.944 32.500 0.045 0.000 0.735 39 K HN -0.112 8.167 8.250 0.049 0.000 0.451 40 R N -3.019 117.489 120.500 0.014 0.000 2.307 40 R HA 0.045 4.386 4.340 0.001 0.000 0.200 40 R C 0.894 177.127 176.300 -0.111 0.000 0.893 40 R CA -0.543 55.547 56.100 -0.016 0.000 1.042 40 R CB 0.312 30.639 30.300 0.046 0.000 1.059 40 R HN -0.424 7.738 8.270 0.015 0.117 0.530 41 Y N 1.740 121.869 120.300 -0.286 0.000 1.956 41 Y HA -0.501 3.714 4.550 -0.558 0.000 0.258 41 Y C 1.054 176.838 175.900 -0.195 0.000 1.152 41 Y CA 4.383 62.277 58.100 -0.344 0.000 1.093 41 Y CB -0.263 38.038 38.460 -0.264 0.000 0.945 41 Y HN 0.309 8.563 8.280 -0.045 0.000 0.488 42 V N -2.798 117.154 119.914 0.063 0.000 2.469 42 V HA -0.391 3.676 4.120 -0.088 0.000 0.251 42 V C 1.679 177.722 176.094 -0.084 0.000 1.064 42 V CA 3.419 65.715 62.300 -0.007 0.000 1.066 42 V CB -0.640 31.241 31.823 0.097 0.000 0.667 42 V HN 0.286 8.632 8.190 0.260 0.000 0.461 43 E N -0.918 119.241 120.200 -0.068 0.000 2.152 43 E HA -0.252 4.073 4.350 -0.042 0.000 0.192 43 E C 2.474 179.023 176.600 -0.085 0.000 0.983 43 E CA 3.103 59.469 56.400 -0.056 0.000 0.818 43 E CB -0.496 29.189 29.700 -0.025 0.000 0.758 43 E HN 0.149 8.372 8.360 -0.046 0.109 0.467 44 L N -3.334 117.800 121.223 -0.149 0.000 2.341 44 L HA 0.070 4.373 4.340 -0.062 0.000 0.214 44 L C 1.625 178.402 176.870 -0.156 0.000 1.115 44 L CA 2.751 57.516 54.840 -0.124 0.000 0.820 44 L CB -0.446 41.554 42.059 -0.099 0.000 0.944 44 L HN 0.269 8.172 8.230 -0.212 0.200 0.452 45 K N 0.149 120.400 120.400 -0.249 0.000 2.097 45 K HA -0.333 3.857 4.320 -0.218 0.000 0.205 45 K C 1.374 177.902 176.600 -0.120 0.000 1.050 45 K CA 3.557 59.706 56.287 -0.229 0.000 0.938 45 K CB 0.213 32.515 32.500 -0.331 0.000 0.718 45 K HN 0.184 8.220 8.250 -0.319 0.023 0.442 46 K N -4.676 115.668 120.400 -0.093 0.000 2.262 46 K HA -0.031 4.261 4.320 -0.047 0.000 0.200 46 K C 1.232 177.808 176.600 -0.041 0.000 1.049 46 K CA 1.607 57.862 56.287 -0.053 0.000 0.979 46 K CB 0.068 32.545 32.500 -0.038 0.000 0.773 46 K HN -0.349 7.753 8.250 -0.108 0.083 0.474 47 A N 0.064 122.858 122.820 -0.044 0.000 1.930 47 A HA -0.054 4.254 4.320 -0.020 0.000 0.217 47 A C 0.520 178.092 177.584 -0.020 0.000 1.175 47 A CA 1.796 53.818 52.037 -0.026 0.000 0.627 47 A CB 0.440 19.429 19.000 -0.018 0.000 0.815 47 A HN -0.143 7.766 8.150 -0.062 0.203 0.443 48 N N -2.455 116.228 118.700 -0.028 0.000 2.804 48 N HA 0.453 5.187 4.740 -0.011 0.000 0.251 48 N C -1.380 174.114 175.510 -0.028 0.000 1.250 48 N CA -2.643 50.396 53.050 -0.019 0.000 0.820 48 N CB 0.284 38.766 38.487 -0.008 0.000 1.156 48 N HN -0.502 7.828 8.380 -0.045 0.023 0.512 49 P HA -0.067 4.466 4.420 -0.033 -0.133 0.215 49 P C -0.791 176.496 177.300 -0.022 0.000 1.157 49 P CA 1.829 64.913 63.100 -0.025 0.000 0.868 49 P CB 0.184 31.873 31.700 -0.018 0.000 0.788 50 D N -1.811 118.580 120.400 -0.015 0.000 2.344 50 D HA -0.021 4.611 4.640 -0.013 0.000 0.242 50 D C -1.329 174.967 176.300 -0.007 0.000 1.159 50 D CA 0.340 54.333 54.000 -0.011 0.000 0.859 50 D CB -0.506 40.288 40.800 -0.010 0.000 0.925 50 D HN 0.211 8.561 8.370 -0.013 0.013 0.510 51 L N -0.125 121.091 121.223 -0.012 0.000 2.295 51 L HA 0.437 4.779 4.340 0.003 0.000 0.281 51 L C -2.930 173.928 176.870 -0.019 0.000 1.018 51 L CA -3.673 51.162 54.840 -0.008 0.000 0.841 51 L CB 2.112 44.167 42.059 -0.006 0.000 1.218 51 L HN -0.833 7.185 8.230 -0.021 0.199 0.424 52 P HA 0.002 4.423 4.420 0.002 0.000 0.263 52 P C -1.704 175.602 177.300 0.009 0.000 1.195 52 P CA -0.023 63.080 63.100 0.005 0.000 0.762 52 P CB 0.443 32.157 31.700 0.024 0.000 0.799 53 I N 3.212 123.781 120.570 -0.001 0.000 2.448 53 I HA 0.200 4.511 4.170 0.036 -0.119 0.281 53 I C -1.183 174.979 176.117 0.075 0.000 1.027 53 I CA -0.855 60.443 61.300 -0.003 0.000 1.111 53 I CB 1.619 39.517 38.000 -0.171 0.000 1.236 53 I HN -0.075 8.133 8.210 -0.002 0.000 0.452 54 L N 7.662 128.965 121.223 0.133 0.000 2.333 54 L HA 0.419 4.861 4.340 0.170 0.000 0.280 54 L C -1.616 175.381 176.870 0.211 0.000 1.004 54 L CA -2.062 52.878 54.840 0.166 0.000 0.820 54 L CB 2.510 44.654 42.059 0.141 0.000 1.247 54 L HN 0.629 8.938 8.230 0.131 0.000 0.416 55 I N 4.715 125.420 120.570 0.225 0.000 2.312 55 I HA 0.125 4.555 4.170 0.244 -0.114 0.291 55 I C -0.759 175.447 176.117 0.149 0.000 1.031 55 I CA -1.447 59.975 61.300 0.203 0.000 1.293 55 I CB 0.824 38.905 38.000 0.135 0.000 1.403 55 I HN 0.251 8.590 8.210 0.215 0.000 0.484 56 R N 9.054 129.665 120.500 0.184 0.000 2.797 56 R HA 0.435 4.841 4.340 0.110 0.000 0.251 56 R C -1.545 174.829 176.300 0.124 0.000 1.107 56 R CA -3.113 53.086 56.100 0.164 0.000 1.084 56 R CB 1.986 32.449 30.300 0.271 0.000 1.205 56 R HN 1.074 9.372 8.270 0.222 0.106 0.515 57 E N 0.043 120.280 120.200 0.062 0.000 2.259 57 E HA 0.308 4.686 4.350 0.047 0.000 0.257 57 E C -0.908 175.692 176.600 0.001 0.000 0.998 57 E CA -1.789 54.629 56.400 0.029 0.000 0.866 57 E CB 1.567 31.270 29.700 0.005 0.000 1.220 57 E HN 0.100 8.481 8.360 0.036 0.000 0.415 58 c N 1.675 120.276 118.600 0.002 0.000 1.576 58 c HA -0.143 4.433 4.570 0.010 0.000 0.442 58 c C 0.300 174.361 174.090 -0.049 0.000 1.502 58 c CA 1.556 57.880 56.329 -0.009 0.000 1.594 58 c CB -2.193 40.311 42.510 -0.010 0.000 2.922 58 c HN 0.559 8.795 8.230 0.010 0.000 0.574 59 S N 4.034 119.707 115.700 -0.045 0.000 3.050 59 S HA 0.044 4.450 4.470 -0.107 0.000 0.261 59 S C -1.057 173.519 174.600 -0.039 0.000 1.057 59 S CA 0.421 58.565 58.200 -0.094 0.000 1.012 59 S CB 1.525 64.582 63.200 -0.237 0.000 0.919 59 S HN 0.589 8.894 8.310 -0.008 0.000 0.429 60 D N 2.002 122.407 120.400 0.007 0.000 4.018 60 D HA 0.120 4.768 4.640 0.013 0.000 0.260 60 D C 0.246 176.565 176.300 0.032 0.000 1.574 60 D CA -0.451 53.565 54.000 0.026 0.000 1.019 60 D CB 1.177 42.012 40.800 0.059 0.000 1.362 60 D HN -0.633 7.752 8.370 0.024 0.000 0.648 61 V N -0.582 119.357 119.914 0.041 0.000 2.214 61 V HA -0.303 3.832 4.120 0.026 0.000 0.244 61 V C 0.616 176.734 176.094 0.041 0.000 1.045 61 V CA 2.645 64.966 62.300 0.035 0.000 0.993 61 V CB 0.397 32.241 31.823 0.034 0.000 0.633 61 V HN -0.018 8.202 8.190 0.049 0.000 0.449 62 Q N -5.921 113.913 119.800 0.056 0.000 1.574 62 Q HA 0.231 4.702 4.340 0.064 -0.093 0.144 62 Q C -2.239 173.812 176.000 0.085 0.000 0.487 62 Q CA 0.785 56.626 55.803 0.063 0.000 0.812 62 Q CB 0.707 29.473 28.738 0.047 0.000 0.864 62 Q HN -0.229 8.079 8.270 0.063 0.000 0.188 63 P HA 0.666 5.282 4.420 0.087 -0.144 0.245 63 P C -1.797 175.533 177.300 0.051 0.000 1.740 63 P CA -0.926 62.211 63.100 0.063 0.000 1.125 63 P CB -0.988 30.732 31.700 0.033 0.000 1.747 64 K N 3.940 124.388 120.400 0.081 0.000 2.156 64 K HA 0.342 4.865 4.320 0.047 -0.175 0.254 64 K C -1.931 174.645 176.600 -0.039 0.000 0.950 64 K CA -1.830 54.492 56.287 0.059 0.000 0.849 64 K CB 2.466 35.064 32.500 0.163 0.000 1.100 64 K HN 0.386 8.713 8.250 0.127 0.000 0.434 65 L N 1.936 123.126 121.223 -0.055 0.000 2.272 65 L HA 0.301 4.572 4.340 -0.114 0.000 0.284 65 L C -1.312 175.487 176.870 -0.118 0.000 1.045 65 L CA -0.919 53.856 54.840 -0.109 0.000 0.842 65 L CB 1.367 43.355 42.059 -0.119 0.000 1.224 65 L HN 0.392 8.534 8.230 -0.016 0.079 0.430 66 W N 9.379 130.468 121.300 -0.352 0.000 2.316 66 W HA 0.458 5.120 4.660 -0.217 -0.133 0.311 66 W C -2.267 174.113 176.519 -0.232 0.000 1.217 66 W CA -1.536 55.629 57.345 -0.301 0.000 1.199 66 W CB 2.044 31.274 29.460 -0.384 0.000 1.202 66 W HN 0.692 8.672 8.180 -0.180 0.092 0.528 67 A N 6.989 129.021 122.820 -1.314 0.000 2.422 67 A HA 0.837 4.824 4.320 -0.901 -0.207 0.302 67 A C -2.668 173.888 177.584 -1.714 0.000 1.041 67 A CA -0.999 50.264 52.037 -1.289 0.000 0.708 67 A CB 4.179 22.511 19.000 -1.114 0.000 1.257 67 A HN 1.274 8.427 8.150 -1.445 0.130 0.414 68 R N 5.007 124.858 120.500 -1.082 0.000 2.472 68 R HA 0.879 5.049 4.340 -0.693 -0.246 0.294 68 R C -1.114 174.995 176.300 -0.319 0.000 1.243 68 R CA -2.073 53.669 56.100 -0.596 0.000 1.023 68 R CB 1.536 31.817 30.300 -0.031 0.000 1.157 68 R HN 0.583 8.410 8.270 -0.739 0.000 0.530 69 Y N 3.570 123.816 120.300 -0.090 0.000 2.296 69 Y HA -0.148 4.399 4.550 -0.006 0.000 0.343 69 Y C 0.290 176.180 175.900 -0.015 0.000 1.292 69 Y CA 0.734 58.844 58.100 0.017 0.000 1.490 69 Y CB 0.851 39.451 38.460 0.233 0.000 1.359 69 Y HN 0.291 8.268 8.280 -0.505 0.000 0.599 70 A N -0.087 122.761 122.820 0.046 0.000 2.251 70 A HA -0.086 4.215 4.320 -0.031 0.000 0.209 70 A C 0.656 178.125 177.584 -0.192 0.000 1.187 70 A CA 1.374 53.340 52.037 -0.119 0.000 0.823 70 A CB -0.351 18.522 19.000 -0.212 0.000 0.846 70 A HN 0.728 8.888 8.150 0.017 0.000 0.486 71 F N -2.068 117.922 119.950 0.068 0.000 2.502 71 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 71 F C 0.655 176.482 175.800 0.045 0.000 1.111 71 F CA 0.560 58.569 58.000 0.015 0.000 1.445 71 F CB -0.477 38.479 39.000 -0.073 0.000 1.081 71 F HN -0.076 8.193 8.300 0.022 0.045 0.558 72 G N -1.762 107.179 108.800 0.235 0.000 2.248 72 G HA2 -0.348 3.827 3.960 0.137 0.000 0.263 72 G HA3 -0.348 3.684 3.960 0.120 0.000 0.263 72 G C -1.241 173.766 174.900 0.179 0.000 1.082 72 G CA -0.182 45.016 45.100 0.163 0.000 0.863 72 G HN -0.663 7.660 8.290 0.256 0.121 0.495 73 Q N -2.264 117.698 119.800 0.270 0.000 2.416 73 Q HA 0.282 4.709 4.340 0.146 0.000 0.279 73 Q C -1.664 174.401 176.000 0.107 0.000 1.101 73 Q CA -1.559 54.384 55.803 0.233 0.000 0.830 73 Q CB 3.224 32.115 28.738 0.254 0.000 1.402 73 Q HN -0.274 8.238 8.270 0.403 0.000 0.445 74 E N 0.146 120.351 120.200 0.008 0.000 2.248 74 E HA 0.612 4.766 4.350 -0.564 -0.142 0.272 74 E C -0.348 176.097 176.600 -0.259 0.000 1.008 74 E CA -0.900 55.359 56.400 -0.234 0.000 0.856 74 E CB 2.109 31.812 29.700 0.005 0.000 1.120 74 E HN 0.232 8.634 8.360 0.071 0.000 0.397 75 T N 2.228 116.433 114.554 -0.583 0.000 3.395 75 T HA 0.229 4.500 4.350 -0.133 0.000 0.330 75 T C -2.530 171.982 174.700 -0.314 0.000 1.076 75 T CA -0.452 61.434 62.100 -0.357 0.000 1.070 75 T CB 1.691 70.332 68.868 -0.378 0.000 1.119 75 T HN 0.457 8.000 8.240 -1.163 0.000 0.462 76 N N 4.935 123.641 118.700 0.011 0.000 2.685 76 N HA 0.525 5.492 4.740 0.155 -0.134 0.252 76 N C -1.913 173.674 175.510 0.129 0.000 1.261 76 N CA -0.488 52.688 53.050 0.210 0.000 0.768 76 N CB 1.601 40.419 38.487 0.552 0.000 1.304 76 N HN 0.379 8.770 8.380 0.019 0.000 0.536 77 V N 1.135 121.084 119.914 0.058 0.000 2.777 77 V HA 0.418 4.590 4.120 0.088 0.000 0.306 77 V C -2.525 173.603 176.094 0.057 0.000 1.112 77 V CA -3.726 58.612 62.300 0.063 0.000 0.917 77 V CB 3.287 35.142 31.823 0.054 0.000 1.018 77 V HN 0.362 8.481 8.190 0.010 0.076 0.426 78 P HA 0.077 4.752 4.420 0.055 -0.222 0.253 78 P C -0.359 176.991 177.300 0.083 0.000 1.170 78 P CA 0.657 63.794 63.100 0.063 0.000 0.806 78 P CB -0.640 31.091 31.700 0.052 0.000 0.775 79 L N 0.133 121.405 121.223 0.081 0.000 2.791 79 L HA 0.245 4.797 4.340 0.353 0.000 0.239 79 L C 0.436 177.376 176.870 0.117 0.000 1.203 79 L CA -1.387 53.566 54.840 0.188 0.000 1.002 79 L CB -1.473 40.634 42.059 0.080 0.000 1.295 79 L HN 0.811 8.958 8.230 0.039 0.107 0.504 80 N N 2.037 120.746 118.700 0.015 0.000 2.184 80 N HA -0.520 4.213 4.740 -0.011 0.000 0.190 80 N C 0.130 175.569 175.510 -0.118 0.000 1.011 80 N CA 3.535 56.563 53.050 -0.036 0.000 0.867 80 N CB -0.127 38.340 38.487 -0.033 0.000 0.993 80 N HN 0.256 8.530 8.380 0.026 0.120 0.433 81 N N -3.298 115.231 118.700 -0.284 0.000 2.398 81 N HA -0.029 4.534 4.740 -0.295 0.000 0.188 81 N C -0.809 174.340 175.510 -0.603 0.000 1.122 81 N CA 0.903 53.654 53.050 -0.500 0.000 0.866 81 N CB 0.460 38.526 38.487 -0.702 0.000 0.970 81 N HN 0.065 8.231 8.380 -0.264 0.055 0.462 82 F N -0.649 119.281 119.950 -0.034 0.000 2.492 82 F HA 0.194 4.709 4.527 -0.021 0.000 0.327 82 F C -0.514 175.271 175.800 -0.025 0.000 1.079 82 F CA -1.057 56.923 58.000 -0.034 0.000 0.967 82 F CB 2.104 41.072 39.000 -0.053 0.000 1.169 82 F HN -0.301 7.913 8.300 -0.041 0.061 0.472 83 S N 1.155 116.969 115.700 0.190 0.000 2.669 83 S HA 0.157 4.686 4.470 0.098 0.000 0.270 83 S C 0.716 175.393 174.600 0.128 0.000 1.225 83 S CA -1.128 57.145 58.200 0.122 0.000 0.991 83 S CB 1.146 64.404 63.200 0.097 0.000 0.987 83 S HN 0.197 8.654 8.310 0.245 0.000 0.552 84 A N 2.773 125.672 122.820 0.133 0.000 1.859 84 A HA -0.429 4.164 4.320 0.255 -0.119 0.218 84 A C 1.697 179.377 177.584 0.160 0.000 1.209 84 A CA 4.017 56.160 52.037 0.177 0.000 0.639 84 A CB -0.160 18.925 19.000 0.141 0.000 0.835 84 A HN 0.743 8.962 8.150 0.115 0.000 0.450 85 D N -3.580 116.885 120.400 0.108 0.000 2.117 85 D HA -0.237 4.455 4.640 0.087 0.000 0.198 85 D C 2.414 178.754 176.300 0.066 0.000 0.982 85 D CA 3.507 57.556 54.000 0.082 0.000 0.828 85 D CB -0.377 40.458 40.800 0.057 0.000 0.967 85 D HN 0.102 8.529 8.370 0.095 0.000 0.464 86 Q N -0.826 119.012 119.800 0.064 0.000 2.096 86 Q HA -0.224 4.123 4.340 0.013 0.000 0.204 86 Q C 2.321 178.313 176.000 -0.013 0.000 0.982 86 Q CA 3.207 59.031 55.803 0.035 0.000 0.850 86 Q CB -0.397 28.389 28.738 0.079 0.000 0.901 86 Q HN 0.080 8.396 8.270 0.077 0.000 0.422 87 V N -3.090 116.831 119.914 0.011 0.000 2.332 87 V HA -0.444 3.563 4.120 -0.188 0.000 0.248 87 V C 1.532 177.614 176.094 -0.021 0.000 1.055 87 V CA 4.224 66.477 62.300 -0.079 0.000 1.038 87 V CB -0.932 30.785 31.823 -0.177 0.000 0.651 87 V HN 0.501 8.619 8.190 0.069 0.113 0.450 88 T N -1.436 113.178 114.554 0.100 0.000 2.788 88 T HA -0.428 4.012 4.350 0.151 0.000 0.268 88 T C 2.036 176.757 174.700 0.037 0.000 1.044 88 T CA 3.859 66.029 62.100 0.117 0.000 1.139 88 T CB -0.268 68.687 68.868 0.146 0.000 0.867 88 T HN -0.199 8.061 8.240 0.139 0.063 0.454 89 R N 2.111 122.618 120.500 0.012 0.000 2.075 89 R HA -0.195 4.144 4.340 -0.002 0.000 0.226 89 R C 1.490 177.763 176.300 -0.045 0.000 1.114 89 R CA 2.037 58.131 56.100 -0.011 0.000 0.972 89 R CB -0.613 29.682 30.300 -0.008 0.000 0.869 89 R HN 0.215 8.479 8.270 0.022 0.020 0.437 90 A N 0.268 123.035 122.820 -0.089 0.000 1.933 90 A HA -0.234 4.001 4.320 -0.141 0.000 0.218 90 A C 2.198 179.712 177.584 -0.117 0.000 1.175 90 A CA 3.043 54.986 52.037 -0.156 0.000 0.628 90 A CB -0.970 17.842 19.000 -0.313 0.000 0.814 90 A HN 0.509 8.489 8.150 -0.084 0.119 0.444 91 L N -0.961 120.216 121.223 -0.076 0.000 1.989 91 L HA -0.498 3.819 4.340 -0.038 0.000 0.211 91 L C 1.727 178.600 176.870 0.004 0.000 1.071 91 L CA 4.552 59.377 54.840 -0.026 0.000 0.749 91 L CB -0.736 41.333 42.059 0.017 0.000 0.890 91 L HN 0.614 8.685 8.230 -0.074 0.114 0.431 92 E N -0.824 119.377 120.200 0.002 0.000 2.085 92 E HA -0.466 3.902 4.350 0.030 0.000 0.194 92 E C 2.712 179.310 176.600 -0.003 0.000 0.994 92 E CA 3.084 59.490 56.400 0.011 0.000 0.801 92 E CB -0.271 29.432 29.700 0.004 0.000 0.743 92 E HN -0.313 7.988 8.360 -0.002 0.058 0.453 93 N N -0.218 118.463 118.700 -0.033 0.000 2.005 93 N HA -0.383 4.325 4.740 -0.054 0.000 0.199 93 N C 2.427 177.892 175.510 -0.075 0.000 1.054 93 N CA 3.105 56.119 53.050 -0.059 0.000 0.864 93 N CB 0.240 38.677 38.487 -0.083 0.000 1.063 93 N HN 0.118 8.362 8.380 -0.038 0.113 0.428 94 V N -1.799 118.075 119.914 -0.067 0.000 2.287 94 V HA -0.381 3.645 4.120 -0.157 0.000 0.248 94 V C 1.971 178.040 176.094 -0.041 0.000 1.053 94 V CA 3.798 66.058 62.300 -0.067 0.000 1.027 94 V CB -0.226 31.605 31.823 0.014 0.000 0.646 94 V HN 0.332 8.371 8.190 -0.066 0.111 0.447 95 L N -5.726 115.577 121.223 0.132 0.000 2.354 95 L HA 0.122 4.686 4.340 0.374 0.000 0.212 95 L C 1.433 178.469 176.870 0.277 0.000 1.091 95 L CA 2.111 57.152 54.840 0.334 0.000 0.828 95 L CB -0.584 41.704 42.059 0.381 0.000 0.973 95 L HN 0.265 8.438 8.230 0.090 0.111 0.461 96 S N -1.320 114.473 115.700 0.155 0.000 2.470 96 S HA -0.083 4.531 4.470 0.240 0.000 0.225 96 S C 0.594 175.325 174.600 0.219 0.000 1.006 96 S CA 1.958 60.267 58.200 0.182 0.000 0.934 96 S CB 0.917 64.170 63.200 0.089 0.000 0.778 96 S HN -0.088 8.169 8.310 0.087 0.105 0.517 97 G N -2.061 106.730 108.800 -0.015 0.000 5.609 97 G HA2 -0.006 3.704 3.960 -0.417 0.000 0.195 97 G HA3 -0.006 3.903 3.960 -0.085 0.000 0.195 97 G C -1.277 173.392 174.900 -0.385 0.000 0.749 97 G CA 0.625 45.594 45.100 -0.218 0.000 0.662 97 G HN -0.426 7.822 8.290 -0.062 0.005 0.288 98 K N 0.498 120.629 120.400 -0.449 0.000 2.214 98 K HA 0.270 4.407 4.320 -0.305 0.000 0.201 98 K C -0.675 175.616 176.600 -0.515 0.000 1.049 98 K CA -0.291 55.766 56.287 -0.383 0.000 0.978 98 K CB 1.767 34.114 32.500 -0.254 0.000 0.842 98 K HN 0.252 8.114 8.250 -0.458 0.114 0.474 99 A N 0.000 122.359 122.820 -0.768 0.000 2.254 99 A HA 0.000 4.008 4.320 -0.520 0.000 0.244 99 A CA 0.000 51.570 52.037 -0.779 0.000 0.836 99 A CB 0.000 18.633 19.000 -0.611 0.000 0.831 99 A HN 0.000 7.624 8.150 -0.877 0.000 0.486