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 3mgp_1_D DATA FIRST_RESID 23 DATA SEQUENCE GKKRRKTRKE SYAIYVYKVL KQVHPDTGIS SKAMSIMNSF VNDVFERIAG DATA SEQUENCE EASRLAHYNK RSTITSREIQ TAVRLLLPGE LAKHAVSEGT KAVTKYTSAK 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 23 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 23 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 23 G C 0.000 174.895 174.900 -0.009 0.000 0.946 23 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 24 K N -0.628 119.766 120.400 -0.010 0.000 6.527 24 K HA -0.123 4.199 4.320 0.003 0.000 0.707 24 K C -0.839 175.756 176.600 -0.009 0.000 2.023 24 K CA 0.713 56.994 56.287 -0.010 0.000 1.629 24 K CB -0.423 32.072 32.500 -0.009 0.000 1.835 24 K HN 0.567 8.817 8.250 0.000 0.000 0.314 25 K N 2.683 123.077 120.400 -0.009 0.000 2.419 25 K HA 0.371 4.693 4.320 0.003 0.000 0.244 25 K C 0.378 176.974 176.600 -0.008 0.000 1.045 25 K CA -0.557 55.725 56.287 -0.008 0.000 1.004 25 K CB 1.080 33.575 32.500 -0.008 0.000 1.376 25 K HN 0.496 8.746 8.250 0.000 0.000 0.460 26 R N 1.671 122.167 120.500 -0.007 0.000 4.018 26 R HA -0.310 4.031 4.340 0.003 0.000 0.353 26 R C -0.787 175.508 176.300 -0.008 0.000 1.214 26 R CA 1.219 57.315 56.100 -0.007 0.000 1.059 26 R CB -0.861 29.435 30.300 -0.007 0.000 1.512 26 R HN 0.637 8.907 8.270 0.000 0.000 0.566 27 R N 0.307 120.802 120.500 -0.009 0.000 2.233 27 R HA -0.148 4.194 4.340 0.003 0.000 0.355 27 R C -0.971 175.323 176.300 -0.011 0.000 1.099 27 R CA 1.458 57.552 56.100 -0.010 0.000 0.867 27 R CB -0.762 29.532 30.300 -0.010 0.000 2.603 27 R HN 0.365 8.635 8.270 0.000 0.000 0.487 28 K N 3.464 123.856 120.400 -0.013 0.000 2.416 28 K HA 0.110 4.432 4.320 0.003 0.000 0.283 28 K C -0.217 176.374 176.600 -0.016 0.000 1.037 28 K CA 0.541 56.819 56.287 -0.014 0.000 0.995 28 K CB 0.436 32.928 32.500 -0.015 0.000 0.938 28 K HN 0.616 8.866 8.250 0.000 0.000 0.475 29 T N 2.657 117.201 114.554 -0.016 0.000 2.928 29 T HA 0.084 4.435 4.350 0.003 0.000 0.305 29 T C -0.006 174.680 174.700 -0.023 0.000 1.035 29 T CA -0.626 61.463 62.100 -0.019 0.000 1.145 29 T CB 0.201 69.058 68.868 -0.018 0.000 0.963 29 T HN 0.612 8.852 8.240 0.000 0.000 0.545 30 R N 1.200 121.685 120.500 -0.026 0.000 2.401 30 R HA 0.424 4.766 4.340 0.003 0.000 0.299 30 R C -0.303 175.974 176.300 -0.038 0.000 1.064 30 R CA -0.719 55.362 56.100 -0.031 0.000 1.000 30 R CB 0.104 30.385 30.300 -0.031 0.000 0.973 30 R HN 0.556 8.826 8.270 0.000 0.000 0.438 31 K N 2.959 123.335 120.400 -0.040 0.000 2.257 31 K HA 0.063 4.385 4.320 0.003 0.000 0.270 31 K C -0.774 175.791 176.600 -0.058 0.000 1.098 31 K CA -0.348 55.911 56.287 -0.046 0.000 0.943 31 K CB 0.450 32.929 32.500 -0.036 0.000 1.316 31 K HN 0.810 9.060 8.250 0.000 0.000 0.447 32 E N 2.111 122.264 120.200 -0.078 0.000 2.301 32 E HA 0.352 4.704 4.350 0.003 0.000 0.275 32 E C -0.617 175.900 176.600 -0.139 0.000 1.030 32 E CA -0.740 55.598 56.400 -0.103 0.000 0.852 32 E CB 1.205 30.833 29.700 -0.120 0.000 1.060 32 E HN 0.489 8.849 8.360 0.000 0.000 0.401 33 S N 2.126 117.746 115.700 -0.134 0.000 2.806 33 S HA 0.273 4.745 4.470 0.003 0.000 0.306 33 S C -0.272 174.248 174.600 -0.134 0.000 1.167 33 S CA -0.880 57.230 58.200 -0.150 0.000 0.847 33 S CB 0.229 63.416 63.200 -0.022 0.000 1.216 33 S HN 0.607 8.917 8.310 0.000 0.000 0.532 34 Y N 0.362 120.736 120.300 0.122 0.000 2.461 34 Y HA 0.396 4.948 4.550 0.003 0.000 0.277 34 Y C 2.356 178.373 175.900 0.196 0.000 1.182 34 Y CA 0.085 58.340 58.100 0.259 0.000 1.276 34 Y CB -0.378 38.190 38.460 0.181 0.000 1.087 34 Y HN 0.824 9.104 8.280 0.000 0.000 0.519 35 A N 1.121 124.048 122.820 0.178 0.000 1.908 35 A HA -0.217 4.104 4.320 0.003 0.000 0.218 35 A C 2.142 179.757 177.584 0.051 0.000 1.181 35 A CA 2.083 54.181 52.037 0.102 0.000 0.627 35 A CB -0.994 18.019 19.000 0.022 0.000 0.818 35 A HN 0.669 8.819 8.150 0.000 0.000 0.445 36 I N -4.058 116.436 120.570 -0.127 0.000 2.493 36 I HA -0.192 3.980 4.170 0.003 0.000 0.254 36 I C 2.184 178.212 176.117 -0.149 0.000 1.160 36 I CA 1.445 62.627 61.300 -0.196 0.000 1.445 36 I CB -0.563 37.218 38.000 -0.367 0.000 1.086 36 I HN 0.344 8.554 8.210 0.000 0.000 0.433 37 Y N 1.143 121.541 120.300 0.163 0.000 2.286 37 Y HA 0.020 4.572 4.550 0.002 0.000 0.293 37 Y C 2.699 178.690 175.900 0.150 0.000 1.124 37 Y CA 0.772 58.964 58.100 0.154 0.000 1.178 37 Y CB -0.622 37.942 38.460 0.173 0.000 1.010 37 Y HN -0.075 8.205 8.280 0.000 0.000 0.536 38 V N -0.603 119.497 119.914 0.310 0.000 2.407 38 V HA -0.314 3.808 4.120 0.003 0.000 0.248 38 V C 1.993 178.212 176.094 0.208 0.000 1.055 38 V CA 1.841 64.281 62.300 0.233 0.000 1.049 38 V CB -0.774 31.183 31.823 0.222 0.000 0.662 38 V HN 0.419 8.609 8.190 0.000 0.000 0.455 39 Y N 1.137 121.480 120.300 0.071 0.000 2.181 39 Y HA -0.213 4.338 4.550 0.002 0.000 0.288 39 Y C 2.479 178.407 175.900 0.045 0.000 1.146 39 Y CA 1.714 59.838 58.100 0.041 0.000 1.164 39 Y CB -0.246 38.218 38.460 0.006 0.000 0.982 39 Y HN 0.172 8.452 8.280 0.000 0.000 0.515 40 K N -0.713 119.720 120.400 0.055 0.000 2.020 40 K HA -0.204 4.118 4.320 0.003 0.000 0.212 40 K C 1.935 178.518 176.600 -0.028 0.000 1.050 40 K CA 2.175 58.460 56.287 -0.004 0.000 0.929 40 K CB -0.649 31.909 32.500 0.097 0.000 0.714 40 K HN 0.175 8.425 8.250 0.000 0.000 0.443 41 V N 1.597 121.534 119.914 0.037 0.000 2.490 41 V HA -0.216 3.906 4.120 0.003 0.000 0.250 41 V C 2.157 178.251 176.094 0.000 0.000 1.061 41 V CA 1.352 63.671 62.300 0.033 0.000 1.064 41 V CB -0.453 31.414 31.823 0.074 0.000 0.670 41 V HN 0.282 8.472 8.190 0.000 0.000 0.461 42 L N 0.067 121.278 121.223 -0.020 0.000 2.131 42 L HA -0.104 4.238 4.340 0.003 0.000 0.210 42 L C 2.325 179.146 176.870 -0.082 0.000 1.092 42 L CA 1.914 56.736 54.840 -0.029 0.000 0.759 42 L CB -0.696 41.340 42.059 -0.038 0.000 0.903 42 L HN 0.138 8.368 8.230 0.000 0.000 0.435 43 K N -0.546 119.744 120.400 -0.184 0.000 2.116 43 K HA -0.078 4.244 4.320 0.003 0.000 0.203 43 K C 2.043 178.585 176.600 -0.097 0.000 1.052 43 K CA 1.222 57.399 56.287 -0.184 0.000 0.952 43 K CB -0.228 32.109 32.500 -0.271 0.000 0.729 43 K HN 0.549 8.799 8.250 0.000 0.000 0.446 44 Q N 0.597 120.352 119.800 -0.074 0.000 2.096 44 Q HA -0.140 4.202 4.340 0.003 0.000 0.204 44 Q C 2.189 178.142 176.000 -0.077 0.000 0.982 44 Q CA 2.030 57.799 55.803 -0.057 0.000 0.850 44 Q CB -0.196 28.522 28.738 -0.034 0.000 0.901 44 Q HN 0.290 8.560 8.270 0.000 0.000 0.422 45 V N -3.573 116.293 119.914 -0.079 0.000 2.825 45 V HA 0.036 4.158 4.120 0.003 0.000 0.246 45 V C 0.658 176.535 176.094 -0.361 0.000 1.068 45 V CA 0.849 63.046 62.300 -0.172 0.000 1.088 45 V CB 0.099 31.871 31.823 -0.085 0.000 0.733 45 V HN 0.260 8.450 8.190 0.000 0.000 0.468 46 H N 0.525 119.568 119.070 -0.046 0.000 2.651 46 H HA 0.355 4.912 4.556 0.003 0.000 0.252 46 H C -2.420 172.876 175.328 -0.054 0.000 1.365 46 H CA -1.240 54.784 56.048 -0.040 0.000 1.539 46 H CB 1.751 31.494 29.762 -0.032 0.000 1.621 46 H HN 0.268 8.548 8.280 0.000 0.000 0.526 47 P HA -0.096 4.324 4.420 0.000 0.000 0.220 47 P C 0.781 178.079 177.300 -0.003 0.000 1.148 47 P CA 1.126 64.214 63.100 -0.020 0.000 0.803 47 P CB 0.551 32.235 31.700 -0.027 0.000 0.782 48 D N -2.198 118.219 120.400 0.028 0.000 2.369 48 D HA 0.065 4.706 4.640 0.003 0.000 0.211 48 D C 0.246 176.567 176.300 0.035 0.000 1.077 48 D CA 0.538 54.556 54.000 0.029 0.000 0.842 48 D CB -0.047 40.772 40.800 0.030 0.000 0.947 48 D HN 0.114 8.484 8.370 0.000 0.000 0.509 49 T N 0.079 114.659 114.554 0.043 0.000 2.907 49 T HA 0.592 4.944 4.350 0.003 0.000 0.284 49 T C 0.588 175.312 174.700 0.040 0.000 1.004 49 T CA -0.603 61.513 62.100 0.026 0.000 1.063 49 T CB 2.104 70.966 68.868 -0.009 0.000 0.992 49 T HN 0.004 8.244 8.240 0.000 0.000 0.483 50 G N 0.673 109.503 108.800 0.050 0.000 2.705 50 G HA2 0.781 4.743 3.960 0.003 0.000 0.299 50 G HA3 0.781 4.743 3.960 0.003 0.000 0.299 50 G C -1.366 173.585 174.900 0.086 0.000 1.315 50 G CA -0.666 44.496 45.100 0.103 0.000 1.045 50 G HN 0.766 9.056 8.290 0.000 0.000 0.517 51 I N 0.302 120.939 120.570 0.113 0.000 2.607 51 I HA 0.351 4.523 4.170 0.003 0.000 0.290 51 I C 0.478 176.624 176.117 0.049 0.000 1.129 51 I CA -0.723 60.623 61.300 0.078 0.000 1.042 51 I CB 2.070 40.138 38.000 0.112 0.000 1.242 51 I HN 0.695 8.905 8.210 0.000 0.000 0.421 52 S N 3.869 119.585 115.700 0.026 0.000 2.584 52 S HA 0.081 4.553 4.470 0.003 0.000 0.270 52 S C 1.264 175.871 174.600 0.012 0.000 1.346 52 S CA 0.156 58.364 58.200 0.013 0.000 1.018 52 S CB 1.414 64.618 63.200 0.007 0.000 0.899 52 S HN 0.777 9.087 8.310 0.000 0.000 0.542 53 S N 1.835 117.535 115.700 0.001 0.000 2.402 53 S HA -0.121 4.351 4.470 0.003 0.000 0.229 53 S C 1.590 176.196 174.600 0.010 0.000 1.021 53 S CA 0.864 59.064 58.200 -0.000 0.000 0.974 53 S CB -0.566 62.628 63.200 -0.010 0.000 0.800 53 S HN 0.783 9.093 8.310 0.000 0.000 0.484 54 K N 1.706 122.112 120.400 0.010 0.000 2.026 54 K HA 0.063 4.385 4.320 0.003 0.000 0.208 54 K C 2.572 179.185 176.600 0.021 0.000 1.048 54 K CA 1.246 57.541 56.287 0.014 0.000 0.929 54 K CB -0.578 31.927 32.500 0.009 0.000 0.713 54 K HN 0.470 8.720 8.250 0.000 0.000 0.439 55 A N 1.022 123.854 122.820 0.020 0.000 1.902 55 A HA -0.208 4.114 4.320 0.003 0.000 0.217 55 A C 2.101 179.712 177.584 0.044 0.000 1.181 55 A CA 1.671 53.722 52.037 0.025 0.000 0.623 55 A CB -0.441 18.570 19.000 0.017 0.000 0.818 55 A HN 0.280 8.430 8.150 0.000 0.000 0.443 56 M N -0.395 119.234 119.600 0.049 0.000 2.213 56 M HA -0.049 4.433 4.480 0.003 0.000 0.263 56 M C 2.155 178.500 176.300 0.075 0.000 1.062 56 M CA 1.875 57.216 55.300 0.068 0.000 1.105 56 M CB -0.595 32.037 32.600 0.053 0.000 1.385 56 M HN 0.321 8.611 8.290 0.000 0.000 0.417 57 S N -0.011 115.722 115.700 0.056 0.000 2.345 57 S HA -0.063 4.409 4.470 0.003 0.000 0.220 57 S C 1.781 176.427 174.600 0.077 0.000 1.031 57 S CA 1.332 59.568 58.200 0.059 0.000 0.996 57 S CB -0.296 62.927 63.200 0.039 0.000 0.882 57 S HN 0.515 8.825 8.310 0.000 0.000 0.445 58 I N 1.970 122.580 120.570 0.067 0.000 2.185 58 I HA -0.200 3.971 4.170 0.003 0.000 0.246 58 I C 2.246 178.442 176.117 0.132 0.000 1.088 58 I CA 1.504 62.852 61.300 0.080 0.000 1.347 58 I CB -1.321 36.706 38.000 0.045 0.000 1.041 58 I HN 0.380 8.590 8.210 0.000 0.000 0.415 59 M N -0.176 119.504 119.600 0.132 0.000 2.156 59 M HA -0.134 4.348 4.480 0.003 0.000 0.264 59 M C 2.076 178.514 176.300 0.231 0.000 1.067 59 M CA 1.325 56.745 55.300 0.199 0.000 1.131 59 M CB -1.643 31.053 32.600 0.159 0.000 1.368 59 M HN 0.284 8.574 8.290 0.000 0.000 0.416 60 N N 0.371 119.182 118.700 0.186 0.000 2.166 60 N HA -0.095 4.647 4.740 0.003 0.000 0.186 60 N C 1.582 177.197 175.510 0.175 0.000 1.019 60 N CA 1.669 54.843 53.050 0.208 0.000 0.856 60 N CB 0.038 38.636 38.487 0.185 0.000 0.993 60 N HN 0.151 8.531 8.380 0.000 0.000 0.426 61 S N -0.460 115.329 115.700 0.149 0.000 2.356 61 S HA -0.086 4.386 4.470 0.003 0.000 0.223 61 S C 1.548 176.226 174.600 0.131 0.000 1.032 61 S CA 0.932 59.207 58.200 0.124 0.000 1.005 61 S CB -0.556 62.711 63.200 0.112 0.000 0.867 61 S HN 0.533 8.843 8.310 0.000 0.000 0.449 62 F N 2.705 122.675 119.950 0.033 0.000 2.126 62 F HA -0.153 4.376 4.527 0.004 0.000 0.299 62 F C 1.965 177.763 175.800 -0.003 0.000 1.096 62 F CA 1.212 59.221 58.000 0.015 0.000 1.255 62 F CB -0.588 38.417 39.000 0.009 0.000 0.997 62 F HN -0.007 8.293 8.300 0.000 0.000 0.479 63 V N 0.965 120.672 119.914 -0.346 0.000 2.323 63 V HA -0.259 3.862 4.120 0.003 0.000 0.244 63 V C 2.331 178.233 176.094 -0.320 0.000 1.041 63 V CA 1.938 63.906 62.300 -0.554 0.000 1.025 63 V CB -0.958 30.468 31.823 -0.662 0.000 0.656 63 V HN 0.359 8.549 8.190 0.000 0.000 0.451 64 N N 0.424 119.073 118.700 -0.085 0.000 2.043 64 N HA -0.209 4.532 4.740 0.003 0.000 0.193 64 N C 1.684 177.219 175.510 0.042 0.000 1.037 64 N CA 1.969 55.050 53.050 0.052 0.000 0.851 64 N CB -0.500 38.045 38.487 0.098 0.000 1.027 64 N HN 0.515 8.895 8.380 0.000 0.000 0.422 65 D N 0.874 121.270 120.400 -0.007 0.000 2.182 65 D HA -0.139 4.503 4.640 0.003 0.000 0.193 65 D C 2.033 178.308 176.300 -0.041 0.000 0.999 65 D CA 1.312 55.309 54.000 -0.005 0.000 0.850 65 D CB -0.410 40.398 40.800 0.013 0.000 0.994 65 D HN -0.036 8.334 8.370 0.000 0.000 0.450 66 V N 0.504 120.309 119.914 -0.181 0.000 2.324 66 V HA -0.253 3.869 4.120 0.003 0.000 0.250 66 V C 2.370 178.400 176.094 -0.107 0.000 1.060 66 V CA 1.993 64.177 62.300 -0.193 0.000 1.042 66 V CB -0.878 30.709 31.823 -0.394 0.000 0.650 66 V HN 0.268 8.458 8.190 0.000 0.000 0.450 67 F N 1.227 121.050 119.950 -0.211 0.000 2.063 67 F HA -0.312 4.217 4.527 0.002 0.000 0.298 67 F C 2.449 178.202 175.800 -0.078 0.000 1.109 67 F CA 2.528 60.451 58.000 -0.129 0.000 1.212 67 F CB -0.168 38.779 39.000 -0.088 0.000 0.973 67 F HN 0.202 8.502 8.300 0.000 0.000 0.480 68 E N -0.169 120.167 120.200 0.227 0.000 2.051 68 E HA -0.213 4.139 4.350 0.003 0.000 0.192 68 E C 2.259 178.845 176.600 -0.024 0.000 0.991 68 E CA 1.360 57.835 56.400 0.124 0.000 0.799 68 E CB -0.208 29.570 29.700 0.130 0.000 0.748 68 E HN 0.441 8.801 8.360 0.000 0.000 0.449 69 R N 0.271 120.751 120.500 -0.034 0.000 2.105 69 R HA -0.133 4.209 4.340 0.003 0.000 0.239 69 R C 2.315 178.558 176.300 -0.095 0.000 1.135 69 R CA 1.141 57.209 56.100 -0.053 0.000 0.967 69 R CB -0.322 29.956 30.300 -0.036 0.000 0.861 69 R HN 0.240 8.510 8.270 0.000 0.000 0.442 70 I N 0.339 120.819 120.570 -0.151 0.000 2.277 70 I HA -0.149 4.023 4.170 0.003 0.000 0.243 70 I C 2.590 178.572 176.117 -0.226 0.000 1.094 70 I CA 0.875 62.067 61.300 -0.181 0.000 1.393 70 I CB -0.359 37.517 38.000 -0.205 0.000 1.078 70 I HN 0.119 8.329 8.210 0.000 0.000 0.417 71 A N 0.804 123.418 122.820 -0.342 0.000 1.986 71 A HA -0.188 4.134 4.320 0.003 0.000 0.220 71 A C 2.342 179.821 177.584 -0.175 0.000 1.171 71 A CA 2.136 53.979 52.037 -0.322 0.000 0.640 71 A CB -1.367 17.358 19.000 -0.459 0.000 0.811 71 A HN 0.501 8.651 8.150 0.000 0.000 0.451 72 G N -0.922 107.798 108.800 -0.133 0.000 2.426 72 G HA2 -0.057 3.904 3.960 0.003 0.000 0.214 72 G HA3 -0.057 3.904 3.960 0.003 0.000 0.214 72 G C 1.358 176.189 174.900 -0.114 0.000 1.156 72 G CA 0.689 45.729 45.100 -0.099 0.000 0.802 72 G HN 0.495 8.785 8.290 0.000 0.000 0.534 73 E N 1.274 121.410 120.200 -0.107 0.000 2.077 73 E HA -0.121 4.231 4.350 0.003 0.000 0.193 73 E C 2.925 179.447 176.600 -0.130 0.000 0.989 73 E CA 1.051 57.388 56.400 -0.104 0.000 0.800 73 E CB -0.535 29.122 29.700 -0.073 0.000 0.746 73 E HN 0.345 8.705 8.360 0.000 0.000 0.452 74 A N 1.508 124.251 122.820 -0.128 0.000 1.851 74 A HA -0.254 4.068 4.320 0.003 0.000 0.216 74 A C 2.458 179.965 177.584 -0.129 0.000 1.195 74 A CA 2.340 54.304 52.037 -0.122 0.000 0.622 74 A CB -1.023 17.899 19.000 -0.130 0.000 0.831 74 A HN 0.282 8.432 8.150 0.000 0.000 0.444 75 S N -0.704 114.920 115.700 -0.127 0.000 2.380 75 S HA -0.321 4.151 4.470 0.003 0.000 0.229 75 S C 2.184 176.681 174.600 -0.171 0.000 1.050 75 S CA 2.163 60.293 58.200 -0.116 0.000 1.100 75 S CB -0.400 62.739 63.200 -0.101 0.000 0.984 75 S HN 0.598 8.908 8.310 0.000 0.000 0.434 76 R N 0.226 120.563 120.500 -0.271 0.000 2.103 76 R HA -0.066 4.276 4.340 0.003 0.000 0.234 76 R C 2.501 178.344 176.300 -0.761 0.000 1.132 76 R CA 1.944 57.700 56.100 -0.572 0.000 0.925 76 R CB -0.812 29.146 30.300 -0.570 0.000 0.842 76 R HN 0.426 8.696 8.270 0.000 0.000 0.430 77 L N 0.076 121.026 121.223 -0.454 0.000 1.991 77 L HA -0.351 3.991 4.340 0.003 0.000 0.221 77 L C 2.596 179.405 176.870 -0.103 0.000 1.079 77 L CA 1.754 56.469 54.840 -0.208 0.000 0.778 77 L CB -0.616 41.390 42.059 -0.088 0.000 0.893 77 L HN 0.399 8.629 8.230 0.000 0.000 0.437 78 A N -1.072 121.693 122.820 -0.092 0.000 1.892 78 A HA -0.358 3.964 4.320 0.003 0.000 0.218 78 A C 2.008 179.587 177.584 -0.010 0.000 1.188 78 A CA 2.300 54.314 52.037 -0.039 0.000 0.631 78 A CB -1.048 17.928 19.000 -0.039 0.000 0.822 78 A HN 0.653 8.803 8.150 0.000 0.000 0.447 79 H N -1.960 117.043 119.070 -0.112 0.000 2.293 79 H HA -0.180 4.378 4.556 0.003 0.000 0.300 79 H C 1.867 177.253 175.328 0.096 0.000 1.082 79 H CA 2.233 58.258 56.048 -0.039 0.000 1.308 79 H CB -0.389 29.325 29.762 -0.080 0.000 1.375 79 H HN 0.647 8.927 8.280 0.000 0.000 0.495 80 Y N -0.293 120.105 120.300 0.162 0.000 2.298 80 Y HA -0.212 4.340 4.550 0.004 0.000 0.287 80 Y C 1.422 177.330 175.900 0.013 0.000 1.164 80 Y CA 0.547 58.703 58.100 0.092 0.000 1.229 80 Y CB 0.064 38.564 38.460 0.067 0.000 0.977 80 Y HN 0.403 8.683 8.280 0.000 0.000 0.538 81 N N 0.028 118.811 118.700 0.138 0.000 2.234 81 N HA 0.048 4.790 4.740 0.003 0.000 0.227 81 N C -0.359 175.150 175.510 -0.001 0.000 1.151 81 N CA 0.136 53.220 53.050 0.057 0.000 0.865 81 N CB 0.552 39.068 38.487 0.049 0.000 1.066 81 N HN 0.107 8.487 8.380 0.000 0.000 0.515 82 K N 0.717 121.088 120.400 -0.048 0.000 3.077 82 K HA -0.188 4.134 4.320 0.003 0.000 0.264 82 K C -0.634 175.929 176.600 -0.061 0.000 1.008 82 K CA 0.687 56.920 56.287 -0.090 0.000 0.740 82 K CB -0.964 31.496 32.500 -0.067 0.000 1.273 82 K HN 0.176 8.426 8.250 0.000 0.000 0.477 83 R N 0.049 120.518 120.500 -0.051 0.000 2.445 83 R HA 0.236 4.578 4.340 0.003 0.000 0.308 83 R C 0.920 177.200 176.300 -0.033 0.000 0.961 83 R CA -0.063 56.017 56.100 -0.033 0.000 0.862 83 R CB 1.637 31.925 30.300 -0.021 0.000 1.144 83 R HN 0.290 8.560 8.270 0.000 0.000 0.447 84 S N -0.196 115.489 115.700 -0.025 0.000 2.575 84 S HA 0.046 4.518 4.470 0.003 0.000 0.215 84 S C 0.371 174.963 174.600 -0.013 0.000 0.966 84 S CA -0.128 58.062 58.200 -0.017 0.000 0.911 84 S CB 0.238 63.429 63.200 -0.014 0.000 0.780 84 S HN 0.472 8.782 8.310 0.000 0.000 0.514 85 T N 2.429 116.974 114.554 -0.015 0.000 2.807 85 T HA 0.565 4.917 4.350 0.003 0.000 0.279 85 T C -0.432 174.255 174.700 -0.023 0.000 0.993 85 T CA -0.546 61.545 62.100 -0.015 0.000 0.970 85 T CB 1.471 70.332 68.868 -0.011 0.000 0.950 85 T HN 0.204 8.444 8.240 0.000 0.000 0.441 86 I N 3.923 124.477 120.570 -0.028 0.000 2.301 86 I HA 0.296 4.468 4.170 0.003 0.000 0.292 86 I C 1.145 177.240 176.117 -0.038 0.000 1.046 86 I CA -0.368 60.907 61.300 -0.041 0.000 1.282 86 I CB 0.863 38.830 38.000 -0.056 0.000 1.409 86 I HN 0.740 8.950 8.210 0.000 0.000 0.484 87 T N 0.768 115.301 114.554 -0.036 0.000 2.937 87 T HA 0.212 4.564 4.350 0.003 0.000 0.283 87 T C 1.256 175.931 174.700 -0.041 0.000 1.012 87 T CA -0.171 61.911 62.100 -0.031 0.000 0.997 87 T CB 1.580 70.437 68.868 -0.018 0.000 1.136 87 T HN 0.556 8.796 8.240 0.000 0.000 0.551 88 S N -0.202 115.475 115.700 -0.037 0.000 2.440 88 S HA -0.171 4.301 4.470 0.003 0.000 0.238 88 S C 1.960 176.539 174.600 -0.036 0.000 1.010 88 S CA 0.874 59.048 58.200 -0.042 0.000 0.972 88 S CB -0.676 62.504 63.200 -0.034 0.000 0.774 88 S HN 0.777 9.087 8.310 0.000 0.000 0.501 89 R N 0.804 121.288 120.500 -0.027 0.000 2.115 89 R HA 0.013 4.355 4.340 0.003 0.000 0.226 89 R C 1.899 178.182 176.300 -0.028 0.000 1.100 89 R CA 1.208 57.295 56.100 -0.022 0.000 0.980 89 R CB -0.076 30.216 30.300 -0.014 0.000 0.875 89 R HN 0.375 8.645 8.270 0.000 0.000 0.445 90 E N 0.528 120.706 120.200 -0.037 0.000 2.046 90 E HA -0.119 4.233 4.350 0.003 0.000 0.190 90 E C 1.810 178.373 176.600 -0.061 0.000 0.982 90 E CA 0.946 57.318 56.400 -0.047 0.000 0.800 90 E CB -0.087 29.580 29.700 -0.055 0.000 0.756 90 E HN 0.221 8.581 8.360 0.000 0.000 0.449 91 I N 1.046 121.573 120.570 -0.072 0.000 2.264 91 I HA -0.296 3.876 4.170 0.003 0.000 0.248 91 I C 2.434 178.511 176.117 -0.066 0.000 1.111 91 I CA 1.484 62.732 61.300 -0.087 0.000 1.382 91 I CB -1.162 36.779 38.000 -0.097 0.000 1.060 91 I HN 0.266 8.476 8.210 0.000 0.000 0.418 92 Q N 0.882 120.653 119.800 -0.048 0.000 2.016 92 Q HA -0.172 4.170 4.340 0.003 0.000 0.200 92 Q C 2.145 178.127 176.000 -0.029 0.000 0.978 92 Q CA 2.629 58.412 55.803 -0.034 0.000 0.833 92 Q CB -0.031 28.692 28.738 -0.025 0.000 0.895 92 Q HN 0.449 8.719 8.270 0.000 0.000 0.427 93 T N 0.769 115.307 114.554 -0.026 0.000 2.759 93 T HA -0.140 4.212 4.350 0.003 0.000 0.269 93 T C 1.845 176.531 174.700 -0.023 0.000 1.042 93 T CA 1.215 63.304 62.100 -0.018 0.000 1.140 93 T CB -0.501 68.360 68.868 -0.011 0.000 0.864 93 T HN 0.485 8.725 8.240 0.000 0.000 0.455 94 A N 0.978 123.773 122.820 -0.040 0.000 1.940 94 A HA -0.050 4.272 4.320 0.003 0.000 0.219 94 A C 2.563 180.121 177.584 -0.044 0.000 1.176 94 A CA 1.318 53.325 52.037 -0.051 0.000 0.631 94 A CB -0.922 18.029 19.000 -0.081 0.000 0.814 94 A HN 0.387 8.537 8.150 0.000 0.000 0.446 95 V N -0.449 119.440 119.914 -0.043 0.000 2.453 95 V HA -0.188 3.933 4.120 0.003 0.000 0.247 95 V C 2.564 178.649 176.094 -0.015 0.000 1.048 95 V CA 2.028 64.308 62.300 -0.032 0.000 1.049 95 V CB -0.736 31.067 31.823 -0.033 0.000 0.672 95 V HN 0.517 8.707 8.190 0.000 0.000 0.457 96 R N -0.430 120.062 120.500 -0.013 0.000 2.093 96 R HA 0.044 4.386 4.340 0.003 0.000 0.224 96 R C 2.246 178.546 176.300 -0.000 0.000 1.101 96 R CA 0.986 57.083 56.100 -0.005 0.000 0.979 96 R CB -0.266 30.030 30.300 -0.006 0.000 0.877 96 R HN 0.405 8.675 8.270 0.000 0.000 0.441 97 L N 0.128 121.350 121.223 -0.002 0.000 2.027 97 L HA -0.173 4.169 4.340 0.003 0.000 0.206 97 L C 2.273 179.145 176.870 0.003 0.000 1.074 97 L CA 0.896 55.739 54.840 0.004 0.000 0.745 97 L CB -0.352 41.712 42.059 0.007 0.000 0.898 97 L HN 0.157 8.387 8.230 0.000 0.000 0.433 98 L N -0.699 120.522 121.223 -0.004 0.000 2.044 98 L HA 0.018 4.360 4.340 0.003 0.000 0.205 98 L C 0.935 177.811 176.870 0.010 0.000 1.075 98 L CA 1.278 56.117 54.840 -0.002 0.000 0.747 98 L CB 0.064 42.113 42.059 -0.016 0.000 0.903 98 L HN -0.011 8.219 8.230 0.000 0.000 0.435 99 L N 0.683 121.913 121.223 0.012 0.000 2.399 99 L HA 0.351 4.693 4.340 0.003 0.000 0.266 99 L C -2.054 174.830 176.870 0.024 0.000 1.114 99 L CA -1.955 52.900 54.840 0.025 0.000 0.804 99 L CB 0.375 42.451 42.059 0.029 0.000 1.146 99 L HN 0.047 8.277 8.230 0.000 0.000 0.451 100 P HA 0.257 4.677 4.420 0.000 0.000 0.287 100 P C 0.444 177.761 177.300 0.028 0.000 1.270 100 P CA -0.056 63.059 63.100 0.026 0.000 0.844 100 P CB 1.420 33.136 31.700 0.027 0.000 1.068 101 G N 2.531 111.344 108.800 0.020 0.000 2.678 101 G HA2 -0.384 3.578 3.960 0.003 0.000 0.362 101 G HA3 -0.384 3.578 3.960 0.003 0.000 0.362 101 G C 1.153 176.067 174.900 0.024 0.000 1.169 101 G CA 0.800 45.911 45.100 0.019 0.000 0.933 101 G HN 0.540 8.830 8.290 0.000 0.000 0.587 102 E N 0.484 120.711 120.200 0.046 0.000 2.150 102 E HA 0.032 4.384 4.350 0.003 0.000 0.193 102 E C 2.893 179.580 176.600 0.144 0.000 0.985 102 E CA 0.887 57.341 56.400 0.090 0.000 0.814 102 E CB -0.253 29.534 29.700 0.145 0.000 0.752 102 E HN 0.568 8.928 8.360 0.000 0.000 0.466 103 L N 0.201 121.487 121.223 0.106 0.000 2.046 103 L HA -0.162 4.180 4.340 0.003 0.000 0.208 103 L C 2.493 179.414 176.870 0.086 0.000 1.077 103 L CA 1.131 56.034 54.840 0.105 0.000 0.747 103 L CB -0.537 41.567 42.059 0.076 0.000 0.896 103 L HN 0.068 8.298 8.230 0.000 0.000 0.432 104 A N 0.291 123.142 122.820 0.051 0.000 1.858 104 A HA -0.235 4.087 4.320 0.003 0.000 0.216 104 A C 2.308 179.901 177.584 0.014 0.000 1.190 104 A CA 1.781 53.834 52.037 0.027 0.000 0.617 104 A CB -0.416 18.591 19.000 0.012 0.000 0.827 104 A HN 0.282 8.432 8.150 0.000 0.000 0.443 105 K N -1.138 119.254 120.400 -0.014 0.000 2.020 105 K HA -0.205 4.117 4.320 0.003 0.000 0.212 105 K C 2.099 178.646 176.600 -0.089 0.000 1.050 105 K CA 1.759 57.998 56.287 -0.080 0.000 0.929 105 K CB -0.432 31.974 32.500 -0.155 0.000 0.714 105 K HN 0.600 8.850 8.250 0.000 0.000 0.443 106 H N -0.269 118.804 119.070 0.005 0.000 2.387 106 H HA -0.035 4.523 4.556 0.003 0.000 0.299 106 H C 2.062 177.393 175.328 0.005 0.000 1.090 106 H CA 1.462 57.514 56.048 0.006 0.000 1.332 106 H CB -0.059 29.708 29.762 0.009 0.000 1.386 106 H HN 0.292 8.572 8.280 0.000 0.000 0.516 107 A N 0.530 123.424 122.820 0.124 0.000 1.929 107 A HA -0.065 4.257 4.320 0.003 0.000 0.216 107 A C 2.822 180.425 177.584 0.033 0.000 1.176 107 A CA 1.108 53.184 52.037 0.065 0.000 0.628 107 A CB -0.721 18.306 19.000 0.045 0.000 0.816 107 A HN 0.188 8.338 8.150 0.000 0.000 0.444 108 V N 1.076 121.002 119.914 0.019 0.000 2.287 108 V HA -0.278 3.844 4.120 0.003 0.000 0.248 108 V C 3.078 179.175 176.094 0.005 0.000 1.053 108 V CA 2.554 64.855 62.300 0.002 0.000 1.027 108 V CB -0.925 30.892 31.823 -0.009 0.000 0.646 108 V HN 0.827 9.017 8.190 0.000 0.000 0.447 109 S N -0.507 115.199 115.700 0.010 0.000 2.383 109 S HA -0.193 4.279 4.470 0.003 0.000 0.227 109 S C 1.811 176.429 174.600 0.029 0.000 1.026 109 S CA 1.302 59.512 58.200 0.015 0.000 0.981 109 S CB -0.443 62.764 63.200 0.010 0.000 0.818 109 S HN 0.661 8.971 8.310 0.000 0.000 0.472 110 E N 1.281 121.506 120.200 0.043 0.000 2.153 110 E HA -0.044 4.308 4.350 0.003 0.000 0.194 110 E C 2.172 178.783 176.600 0.019 0.000 0.988 110 E CA 1.120 57.542 56.400 0.036 0.000 0.811 110 E CB -0.581 29.144 29.700 0.041 0.000 0.746 110 E HN 0.742 9.102 8.360 0.000 0.000 0.466 111 G N 0.661 109.468 108.800 0.010 0.000 2.411 111 G HA2 -0.153 3.809 3.960 0.003 0.000 0.213 111 G HA3 -0.153 3.809 3.960 0.003 0.000 0.213 111 G C 1.658 176.557 174.900 -0.001 0.000 1.166 111 G CA 0.854 45.952 45.100 -0.005 0.000 0.802 111 G HN 0.159 8.449 8.290 0.000 0.000 0.533 112 T N 0.938 115.494 114.554 0.004 0.000 2.665 112 T HA -0.141 4.211 4.350 0.003 0.000 0.268 112 T C 2.204 176.915 174.700 0.019 0.000 1.035 112 T CA 1.514 63.619 62.100 0.009 0.000 1.151 112 T CB -0.197 68.675 68.868 0.007 0.000 0.862 112 T HN 0.261 8.501 8.240 0.000 0.000 0.438 113 K N 1.114 121.527 120.400 0.021 0.000 2.034 113 K HA -0.181 4.141 4.320 0.003 0.000 0.214 113 K C 2.503 179.125 176.600 0.037 0.000 1.051 113 K CA 1.742 58.045 56.287 0.028 0.000 0.931 113 K CB -0.452 32.065 32.500 0.028 0.000 0.715 113 K HN 0.334 8.584 8.250 0.000 0.000 0.446 114 A N 0.387 123.226 122.820 0.032 0.000 1.969 114 A HA -0.073 4.249 4.320 0.003 0.000 0.218 114 A C 2.200 179.825 177.584 0.069 0.000 1.169 114 A CA 1.426 53.488 52.037 0.041 0.000 0.635 114 A CB -0.252 18.756 19.000 0.012 0.000 0.810 114 A HN 0.205 8.355 8.150 0.000 0.000 0.445 115 V N -0.586 119.359 119.914 0.052 0.000 2.446 115 V HA -0.152 3.970 4.120 0.003 0.000 0.244 115 V C 2.663 178.828 176.094 0.118 0.000 1.039 115 V CA 2.161 64.512 62.300 0.083 0.000 1.045 115 V CB -1.149 30.695 31.823 0.035 0.000 0.681 115 V HN 0.580 8.770 8.190 0.000 0.000 0.459 116 T N 0.355 114.952 114.554 0.072 0.000 2.580 116 T HA -0.337 4.015 4.350 0.003 0.000 0.265 116 T C 1.923 176.662 174.700 0.064 0.000 1.063 116 T CA 2.235 64.370 62.100 0.057 0.000 1.170 116 T CB -0.325 68.565 68.868 0.036 0.000 0.863 116 T HN 0.441 8.681 8.240 0.000 0.000 0.418 117 K N -0.103 120.337 120.400 0.068 0.000 2.113 117 K HA -0.214 4.108 4.320 0.003 0.000 0.208 117 K C 2.222 178.874 176.600 0.087 0.000 1.047 117 K CA 1.527 57.853 56.287 0.064 0.000 0.928 117 K CB -0.369 32.169 32.500 0.063 0.000 0.716 117 K HN 0.495 8.745 8.250 0.000 0.000 0.446 118 Y N 1.309 121.611 120.300 0.003 0.000 2.220 118 Y HA -0.192 4.359 4.550 0.002 0.000 0.291 118 Y C 2.352 178.254 175.900 0.003 0.000 1.129 118 Y CA 2.223 60.325 58.100 0.004 0.000 1.161 118 Y CB -0.500 37.961 38.460 0.003 0.000 0.997 118 Y HN 0.284 8.564 8.280 0.000 0.000 0.522 119 T N -1.843 112.722 114.554 0.020 0.000 2.812 119 T HA -0.081 4.271 4.350 0.003 0.000 0.264 119 T C 1.273 175.914 174.700 -0.098 0.000 1.042 119 T CA 0.617 62.676 62.100 -0.068 0.000 1.140 119 T CB -1.048 67.850 68.868 0.051 0.000 0.870 119 T HN 0.345 8.585 8.240 0.000 0.000 0.445 120 S N 1.499 117.169 115.700 -0.050 0.000 3.530 120 S HA 0.664 5.135 4.470 0.003 0.000 0.279 120 S C 0.142 174.700 174.600 -0.070 0.000 1.280 120 S CA -0.425 57.745 58.200 -0.049 0.000 0.946 120 S CB -0.329 62.859 63.200 -0.020 0.000 1.501 120 S HN 0.955 9.265 8.310 0.000 0.000 0.498 121 A N 2.451 125.204 122.820 -0.113 0.000 2.942 121 A HA 0.577 4.899 4.320 0.003 0.000 0.229 121 A C -0.253 177.252 177.584 -0.132 0.000 1.326 121 A CA -0.722 51.246 52.037 -0.115 0.000 1.355 121 A CB 0.044 18.965 19.000 -0.131 0.000 1.231 121 A HN 0.614 8.764 8.150 0.000 0.000 0.851 122 K N 0.000 120.343 120.400 -0.095 0.000 2.780 122 K HA 0.000 4.322 4.320 0.003 0.000 0.191 122 K CA 0.000 56.240 56.287 -0.077 0.000 0.838 122 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 122 K HN 0.000 8.250 8.250 0.000 0.000 0.543