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 3cbb_1_B DATA FIRST_RESID 49 DATA SEQUENCE ALCAICGDRA TGKHYGASSC DGCKGFFRRS VRKNHMYSCR FSRQCVVDKD DATA SEQUENCE KRNQCRYCRL KKCFRAGMKK EAVQNERD 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 49 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 49 A C 0.000 177.572 177.584 -0.019 0.000 0.000 49 A CA 0.000 52.023 52.037 -0.023 0.000 0.000 49 A CB 0.000 18.981 19.000 -0.031 0.000 0.000 50 L N -0.137 121.075 121.223 -0.018 0.000 2.286 50 L HA 0.601 4.951 4.340 0.015 0.000 0.265 50 L C 0.333 177.195 176.870 -0.013 0.000 1.012 50 L CA -0.924 53.908 54.840 -0.013 0.000 0.818 50 L CB 1.852 43.903 42.059 -0.012 0.000 1.337 50 L HN 0.883 9.113 8.230 -0.000 0.000 0.438 51 C N 1.338 120.635 119.300 -0.006 0.000 2.638 51 C HA 0.271 4.741 4.460 0.015 0.000 0.410 51 C C 1.683 176.667 174.990 -0.011 0.000 1.404 51 C CA -0.163 58.854 59.018 -0.002 0.000 1.651 51 C CB -0.176 27.568 27.740 0.007 0.000 2.495 51 C HN 0.911 9.141 8.230 -0.000 0.000 0.606 52 A N 4.947 127.758 122.820 -0.015 0.000 2.121 52 A HA -0.008 4.322 4.320 0.015 0.000 0.218 52 A C 1.589 179.163 177.584 -0.016 0.000 1.154 52 A CA 1.423 53.450 52.037 -0.017 0.000 0.679 52 A CB -0.268 18.719 19.000 -0.022 0.000 0.795 52 A HN 0.878 9.028 8.150 -0.000 0.000 0.458 53 I N -1.128 119.432 120.570 -0.016 0.000 2.499 53 I HA -0.101 4.078 4.170 0.015 0.000 0.243 53 I C 2.305 178.404 176.117 -0.030 0.000 1.085 53 I CA 1.394 62.682 61.300 -0.021 0.000 1.422 53 I CB -0.195 37.795 38.000 -0.018 0.000 1.165 53 I HN 0.556 8.766 8.210 -0.000 0.000 0.440 54 C N -0.942 118.340 119.300 -0.031 0.000 3.228 54 C HA 0.727 5.196 4.460 0.015 0.000 0.290 54 C C 1.868 176.840 174.990 -0.030 0.000 1.301 54 C CA -0.130 58.864 59.018 -0.040 0.000 1.703 54 C CB -0.038 27.671 27.740 -0.052 0.000 2.141 54 C HN 0.728 8.958 8.230 -0.000 0.000 0.656 55 G N 1.188 109.976 108.800 -0.021 0.000 2.241 55 G HA2 -0.236 3.733 3.960 0.015 0.000 0.244 55 G HA3 -0.236 3.733 3.960 0.015 0.000 0.244 55 G C -0.112 174.779 174.900 -0.014 0.000 0.998 55 G CA 0.599 45.689 45.100 -0.018 0.000 0.621 55 G HN 0.684 8.974 8.290 -0.000 0.000 0.519 56 D N 0.559 120.951 120.400 -0.014 0.000 2.349 56 D HA 0.294 4.943 4.640 0.015 0.000 0.239 56 D C 1.120 177.418 176.300 -0.003 0.000 1.315 56 D CA -0.283 53.712 54.000 -0.009 0.000 0.937 56 D CB 0.230 41.025 40.800 -0.008 0.000 1.133 56 D HN 0.408 8.778 8.370 -0.000 0.000 0.489 57 R N -0.099 120.401 120.500 0.000 0.000 2.537 57 R HA 0.409 4.759 4.340 0.015 0.000 0.280 57 R C -0.356 175.952 176.300 0.013 0.000 1.058 57 R CA -0.318 55.783 56.100 0.003 0.000 1.057 57 R CB 0.509 30.811 30.300 0.003 0.000 0.973 57 R HN 0.361 8.631 8.270 -0.000 0.000 0.438 58 A N 1.586 124.410 122.820 0.007 0.000 2.309 58 A HA 0.219 4.549 4.320 0.015 0.000 0.298 58 A C 0.852 178.446 177.584 0.016 0.000 1.165 58 A CA -0.613 51.432 52.037 0.015 0.000 0.821 58 A CB 0.682 19.674 19.000 -0.013 0.000 1.102 58 A HN 0.820 8.970 8.150 -0.000 0.000 0.500 59 T N -0.560 114.031 114.554 0.063 0.000 3.186 59 T HA 0.528 4.887 4.350 0.015 0.000 0.257 59 T C 0.789 175.475 174.700 -0.022 0.000 1.029 59 T CA 0.459 62.603 62.100 0.074 0.000 0.916 59 T CB -0.654 68.317 68.868 0.170 0.000 1.041 59 T HN 2.348 10.588 8.240 -0.000 0.000 0.562 60 G N 0.830 109.534 108.800 -0.160 0.000 2.343 60 G HA2 0.062 4.031 3.960 0.015 0.000 0.562 60 G HA3 0.062 4.031 3.960 0.015 0.000 0.562 60 G C -1.475 173.095 174.900 -0.551 0.000 1.269 60 G CA -1.201 43.709 45.100 -0.317 0.000 1.011 60 G HN 0.386 8.676 8.290 -0.000 0.000 0.498 61 K N 0.418 120.521 120.400 -0.495 0.000 2.249 61 K HA 0.532 4.861 4.320 0.015 0.000 0.280 61 K C -0.860 175.357 176.600 -0.638 0.000 1.033 61 K CA -0.490 55.545 56.287 -0.419 0.000 0.946 61 K CB 0.312 32.675 32.500 -0.227 0.000 1.005 61 K HN 0.554 8.804 8.250 -0.000 0.000 0.469 62 H N 3.093 122.059 119.070 -0.174 0.000 2.840 62 H HA 0.104 4.669 4.556 0.014 0.000 0.340 62 H C -0.679 174.477 175.328 -0.287 0.000 1.004 62 H CA -0.607 55.239 56.048 -0.337 0.000 1.288 62 H CB 0.881 30.478 29.762 -0.275 0.000 1.607 62 H HN 0.650 8.930 8.280 -0.000 0.000 0.522 63 Y N 1.326 121.653 120.300 0.044 0.000 4.538 63 Y HA -0.277 4.278 4.550 0.009 0.000 0.225 63 Y C 1.629 177.472 175.900 -0.095 0.000 1.074 63 Y CA 1.709 59.789 58.100 -0.032 0.000 1.942 63 Y CB -1.782 36.604 38.460 -0.123 0.000 1.618 63 Y HN 1.065 9.345 8.280 -0.000 0.000 0.642 64 G N -2.415 106.379 108.800 -0.010 0.000 2.229 64 G HA2 0.259 4.229 3.960 0.015 0.000 0.189 64 G HA3 0.259 4.229 3.960 0.015 0.000 0.189 64 G C 0.070 174.938 174.900 -0.054 0.000 1.000 64 G CA -0.160 44.925 45.100 -0.024 0.000 0.663 64 G HN 1.452 9.742 8.290 -0.000 0.000 0.493 65 A N -0.295 122.480 122.820 -0.075 0.000 2.498 65 A HA 0.869 5.198 4.320 0.015 0.000 0.298 65 A C 0.164 177.698 177.584 -0.083 0.000 1.075 65 A CA 0.585 52.577 52.037 -0.074 0.000 0.714 65 A CB 1.472 20.425 19.000 -0.078 0.000 1.299 65 A HN 1.557 9.707 8.150 -0.000 0.000 0.407 66 S N 0.925 116.579 115.700 -0.077 0.000 2.498 66 S HA 0.527 5.007 4.470 0.015 0.000 0.281 66 S C 0.265 174.844 174.600 -0.035 0.000 1.265 66 S CA 0.606 58.755 58.200 -0.084 0.000 1.071 66 S CB -0.538 62.623 63.200 -0.065 0.000 0.894 66 S HN 2.063 10.373 8.310 -0.000 0.000 0.491 67 S N 3.673 119.376 115.700 0.005 0.000 2.588 67 S HA 0.570 5.049 4.470 0.015 0.000 0.269 67 S C 0.048 174.756 174.600 0.179 0.000 1.157 67 S CA -0.723 57.532 58.200 0.092 0.000 0.824 67 S CB -0.013 63.258 63.200 0.119 0.000 1.126 67 S HN 1.144 9.454 8.310 -0.000 0.000 0.464 68 C N 0.395 119.764 119.300 0.114 0.000 2.480 68 C HA 0.622 5.091 4.460 0.015 0.000 0.344 68 C C 1.396 176.430 174.990 0.074 0.000 1.380 68 C CA -0.183 58.890 59.018 0.092 0.000 2.386 68 C CB -0.611 27.155 27.740 0.042 0.000 2.210 68 C HN 0.883 9.113 8.230 -0.000 0.000 0.640 69 D N 0.418 120.835 120.400 0.027 0.000 2.224 69 D HA 0.063 4.712 4.640 0.015 0.000 0.205 69 D C 2.214 178.515 176.300 0.002 0.000 0.965 69 D CA 1.759 55.737 54.000 -0.035 0.000 0.852 69 D CB -0.635 40.153 40.800 -0.020 0.000 0.947 69 D HN 0.904 9.274 8.370 -0.000 0.000 0.494 70 G N 0.284 109.101 108.800 0.028 0.000 2.414 70 G HA2 -0.233 3.736 3.960 0.015 0.000 0.215 70 G HA3 -0.233 3.736 3.960 0.015 0.000 0.215 70 G C 1.880 176.841 174.900 0.102 0.000 1.188 70 G CA 0.741 45.870 45.100 0.049 0.000 0.783 70 G HN 0.312 8.602 8.290 -0.000 0.000 0.537 71 C N 0.332 119.687 119.300 0.092 0.000 2.435 71 C HA 0.090 4.559 4.460 0.015 0.000 0.279 71 C C 2.737 177.873 174.990 0.242 0.000 1.321 71 C CA 1.008 60.123 59.018 0.160 0.000 1.752 71 C CB -0.529 27.266 27.740 0.091 0.000 1.959 71 C HN 0.618 8.848 8.230 -0.000 0.000 0.500 72 K N 1.228 121.719 120.400 0.152 0.000 2.009 72 K HA -0.135 4.194 4.320 0.015 0.000 0.210 72 K C 2.131 178.895 176.600 0.273 0.000 1.049 72 K CA 2.129 58.519 56.287 0.172 0.000 0.929 72 K CB -0.693 31.644 32.500 -0.271 0.000 0.714 72 K HN 0.447 8.697 8.250 -0.000 0.000 0.440 73 G N 0.609 109.502 108.800 0.154 0.000 2.418 73 G HA2 -0.283 3.687 3.960 0.015 0.000 0.217 73 G HA3 -0.283 3.687 3.960 0.015 0.000 0.217 73 G C 1.361 176.354 174.900 0.155 0.000 1.158 73 G CA 0.743 45.925 45.100 0.137 0.000 0.771 73 G HN 0.439 8.729 8.290 -0.000 0.000 0.545 74 F N 0.798 120.789 119.950 0.069 0.000 2.069 74 F HA -0.041 4.495 4.527 0.015 0.000 0.298 74 F C 2.183 178.020 175.800 0.061 0.000 1.113 74 F CA 1.574 59.610 58.000 0.061 0.000 1.214 74 F CB -0.480 38.550 39.000 0.048 0.000 0.978 74 F HN 0.130 8.430 8.300 -0.000 0.000 0.474 75 F N 1.321 121.203 119.950 -0.114 0.000 2.069 75 F HA -0.198 4.337 4.527 0.012 0.000 0.298 75 F C 2.811 178.334 175.800 -0.461 0.000 1.113 75 F CA 2.316 60.109 58.000 -0.344 0.000 1.214 75 F CB -0.742 38.108 39.000 -0.250 0.000 0.978 75 F HN -0.046 8.254 8.300 -0.000 0.000 0.474 76 R N 0.312 120.632 120.500 -0.301 0.000 2.094 76 R HA -0.209 4.140 4.340 0.015 0.000 0.239 76 R C 2.453 178.540 176.300 -0.355 0.000 1.137 76 R CA 2.133 58.006 56.100 -0.377 0.000 0.943 76 R CB -0.341 29.904 30.300 -0.092 0.000 0.850 76 R HN 0.257 8.527 8.270 -0.000 0.000 0.433 77 R N -0.208 120.130 120.500 -0.270 0.000 2.081 77 R HA -0.060 4.289 4.340 0.015 0.000 0.235 77 R C 2.522 178.570 176.300 -0.420 0.000 1.131 77 R CA 1.737 57.677 56.100 -0.268 0.000 0.960 77 R CB -0.259 29.960 30.300 -0.135 0.000 0.856 77 R HN 0.221 8.491 8.270 -0.000 0.000 0.436 78 S N 0.350 115.740 115.700 -0.518 0.000 2.370 78 S HA -0.109 4.370 4.470 0.015 0.000 0.226 78 S C 2.086 176.364 174.600 -0.537 0.000 1.033 78 S CA 1.316 59.207 58.200 -0.516 0.000 1.011 78 S CB -0.098 62.731 63.200 -0.619 0.000 0.852 78 S HN 0.093 8.403 8.310 -0.000 0.000 0.457 79 V N 1.503 121.044 119.914 -0.622 0.000 2.346 79 V HA -0.061 4.068 4.120 0.015 0.000 0.244 79 V C 2.381 178.261 176.094 -0.357 0.000 1.037 79 V CA 1.417 63.413 62.300 -0.506 0.000 1.029 79 V CB -0.523 30.921 31.823 -0.633 0.000 0.663 79 V HN 0.342 8.532 8.190 -0.000 0.000 0.454 80 R N 0.261 120.555 120.500 -0.343 0.000 2.120 80 R HA -0.090 4.260 4.340 0.015 0.000 0.234 80 R C 1.951 178.093 176.300 -0.264 0.000 1.123 80 R CA 1.111 57.061 56.100 -0.250 0.000 0.975 80 R CB -0.158 30.021 30.300 -0.201 0.000 0.866 80 R HN 0.469 8.739 8.270 -0.000 0.000 0.446 81 K N 0.096 120.258 120.400 -0.397 0.000 2.374 81 K HA 0.038 4.367 4.320 0.015 0.000 0.196 81 K C 0.040 176.406 176.600 -0.391 0.000 1.023 81 K CA -0.135 55.885 56.287 -0.444 0.000 1.103 81 K CB 0.209 32.242 32.500 -0.778 0.000 0.848 81 K HN 0.020 8.270 8.250 -0.000 0.000 0.528 82 N N 2.447 120.941 118.700 -0.343 0.000 2.699 82 N HA -0.221 4.529 4.740 0.015 0.000 0.256 82 N C -1.242 174.151 175.510 -0.195 0.000 0.993 82 N CA 0.519 53.427 53.050 -0.237 0.000 0.759 82 N CB -1.623 36.775 38.487 -0.148 0.000 0.906 82 N HN 0.387 8.767 8.380 -0.000 0.000 0.541 83 H N 0.488 119.347 119.070 -0.351 0.000 2.764 83 H HA 0.183 4.749 4.556 0.017 0.000 0.341 83 H C 0.613 175.574 175.328 -0.612 0.000 1.072 83 H CA -0.172 55.573 56.048 -0.505 0.000 1.444 83 H CB 0.659 29.965 29.762 -0.760 0.000 1.458 83 H HN 0.241 8.521 8.280 -0.000 0.000 0.572 84 M N 4.637 124.076 119.600 -0.270 0.000 2.385 84 M HA 0.151 4.640 4.480 0.015 0.000 0.346 84 M C -1.062 175.201 176.300 -0.062 0.000 1.180 84 M CA -0.533 54.674 55.300 -0.155 0.000 1.154 84 M CB 0.120 32.693 32.600 -0.044 0.000 1.251 84 M HN 0.506 8.796 8.290 -0.000 0.000 0.430 85 Y N 0.128 120.541 120.300 0.188 0.000 2.296 85 Y HA 0.398 4.956 4.550 0.014 0.000 0.343 85 Y C 0.868 176.925 175.900 0.262 0.000 1.292 85 Y CA -0.395 57.838 58.100 0.222 0.000 1.490 85 Y CB 0.503 39.144 38.460 0.302 0.000 1.359 85 Y HN 0.450 8.730 8.280 -0.000 0.000 0.599 86 S N -0.646 115.269 115.700 0.359 0.000 2.588 86 S HA 0.534 5.013 4.470 0.015 0.000 0.275 86 S C -1.676 172.939 174.600 0.026 0.000 1.130 86 S CA -0.792 57.446 58.200 0.063 0.000 0.855 86 S CB 1.083 64.294 63.200 0.019 0.000 1.116 86 S HN 0.858 9.168 8.310 -0.000 0.000 0.472 87 C N 4.278 123.441 119.300 -0.229 0.000 2.298 87 C HA 0.588 5.057 4.460 0.015 0.000 0.323 87 C C 1.551 176.547 174.990 0.010 0.000 1.284 87 C CA -0.540 58.457 59.018 -0.035 0.000 1.577 87 C CB -0.265 27.429 27.740 -0.076 0.000 2.249 87 C HN 1.117 9.347 8.230 -0.000 0.000 0.497 88 R N 2.960 123.528 120.500 0.112 0.000 2.148 88 R HA 0.001 4.351 4.340 0.015 0.000 0.227 88 R C 0.227 176.444 176.300 -0.138 0.000 1.103 88 R CA 1.476 57.560 56.100 -0.026 0.000 0.983 88 R CB -0.006 30.252 30.300 -0.069 0.000 0.874 88 R HN 0.655 8.925 8.270 -0.000 0.000 0.451 89 F N -0.295 119.646 119.950 -0.015 0.000 2.465 89 F HA 0.152 4.688 4.527 0.015 0.000 0.200 89 F C 1.832 177.626 175.800 -0.011 0.000 0.882 89 F CA -0.283 57.713 58.000 -0.007 0.000 1.036 89 F CB -0.324 38.681 39.000 0.008 0.000 2.209 89 F HN -0.345 7.955 8.300 -0.000 0.000 0.669 90 S N -0.706 115.152 115.700 0.264 0.000 2.577 90 S HA 0.177 4.656 4.470 0.015 0.000 0.219 90 S C 0.177 174.852 174.600 0.125 0.000 0.962 90 S CA -0.168 58.115 58.200 0.138 0.000 0.921 90 S CB -0.405 62.867 63.200 0.120 0.000 0.789 90 S HN 0.417 8.727 8.310 -0.000 0.000 0.497 91 R N 0.539 121.134 120.500 0.158 0.000 3.776 91 R HA -0.183 4.166 4.340 0.015 0.000 0.312 91 R C -0.155 176.266 176.300 0.202 0.000 1.181 91 R CA 0.776 57.012 56.100 0.227 0.000 0.836 91 R CB -2.218 28.210 30.300 0.213 0.000 1.324 91 R HN 0.449 8.719 8.270 -0.000 0.000 0.501 92 Q N -0.750 119.129 119.800 0.131 0.000 2.084 92 Q HA 0.197 4.546 4.340 0.015 0.000 0.230 92 Q C -0.383 175.636 176.000 0.031 0.000 0.806 92 Q CA -0.411 55.441 55.803 0.081 0.000 1.083 92 Q CB 1.078 29.855 28.738 0.066 0.000 1.208 92 Q HN 0.293 8.563 8.270 -0.000 0.000 0.462 93 C N 1.307 120.618 119.300 0.018 0.000 2.634 93 C HA 0.067 4.537 4.460 0.015 0.000 0.417 93 C C 1.067 176.023 174.990 -0.056 0.000 1.334 93 C CA -0.515 58.461 59.018 -0.070 0.000 1.829 93 C CB -0.072 27.611 27.740 -0.094 0.000 2.665 93 C HN 0.204 8.434 8.230 -0.000 0.000 0.614 94 V N 4.774 124.638 119.914 -0.083 0.000 2.508 94 V HA 0.188 4.318 4.120 0.015 0.000 0.281 94 V C 0.238 176.288 176.094 -0.074 0.000 1.041 94 V CA 0.098 62.360 62.300 -0.064 0.000 1.016 94 V CB 0.966 32.751 31.823 -0.064 0.000 0.984 94 V HN 0.674 8.864 8.190 -0.000 0.000 0.478 95 V N 5.958 125.835 119.914 -0.061 0.000 2.294 95 V HA 0.455 4.584 4.120 0.015 0.000 0.272 95 V C -0.285 175.770 176.094 -0.066 0.000 1.027 95 V CA -0.528 61.727 62.300 -0.076 0.000 0.823 95 V CB 0.999 32.776 31.823 -0.076 0.000 1.030 95 V HN 1.120 9.310 8.190 -0.000 0.000 0.457 96 D N 2.370 122.728 120.400 -0.070 0.000 2.614 96 D HA 0.313 4.962 4.640 0.015 0.000 0.264 96 D C 0.915 177.179 176.300 -0.060 0.000 1.092 96 D CA -0.989 52.978 54.000 -0.056 0.000 1.071 96 D CB 1.311 42.083 40.800 -0.046 0.000 1.443 96 D HN 0.108 8.478 8.370 -0.000 0.000 0.528 97 K N -0.610 119.762 120.400 -0.047 0.000 2.113 97 K HA -0.276 4.053 4.320 0.015 0.000 0.208 97 K C 0.888 177.459 176.600 -0.048 0.000 1.047 97 K CA 1.975 58.236 56.287 -0.043 0.000 0.928 97 K CB -0.133 32.349 32.500 -0.030 0.000 0.716 97 K HN 0.477 8.727 8.250 -0.000 0.000 0.446 98 D N -0.074 120.297 120.400 -0.047 0.000 2.120 98 D HA -0.054 4.595 4.640 0.015 0.000 0.202 98 D C 1.077 177.341 176.300 -0.059 0.000 0.972 98 D CA 1.237 55.209 54.000 -0.047 0.000 0.837 98 D CB 0.318 41.094 40.800 -0.040 0.000 0.989 98 D HN 0.207 8.577 8.370 -0.000 0.000 0.469 99 K N -0.076 120.281 120.400 -0.072 0.000 2.358 99 K HA 0.133 4.463 4.320 0.015 0.000 0.197 99 K C 1.918 178.450 176.600 -0.113 0.000 1.025 99 K CA -0.204 56.030 56.287 -0.089 0.000 1.104 99 K CB 0.422 32.864 32.500 -0.097 0.000 0.855 99 K HN 0.115 8.365 8.250 -0.000 0.000 0.531 100 R N 1.345 121.773 120.500 -0.121 0.000 2.153 100 R HA -0.165 4.185 4.340 0.015 0.000 0.252 100 R C 0.977 177.140 176.300 -0.229 0.000 1.158 100 R CA 1.739 57.734 56.100 -0.174 0.000 0.975 100 R CB -0.632 29.567 30.300 -0.168 0.000 0.871 100 R HN 0.117 8.387 8.270 -0.000 0.000 0.450 101 N N 0.654 119.250 118.700 -0.173 0.000 2.398 101 N HA -0.028 4.721 4.740 0.015 0.000 0.188 101 N C 1.118 176.552 175.510 -0.125 0.000 1.122 101 N CA 0.455 53.405 53.050 -0.166 0.000 0.866 101 N CB 0.390 38.816 38.487 -0.103 0.000 0.970 101 N HN 0.523 8.903 8.380 -0.000 0.000 0.462 102 Q N -0.495 119.234 119.800 -0.117 0.000 2.137 102 Q HA 0.061 4.410 4.340 0.015 0.000 0.198 102 Q C 0.289 176.251 176.000 -0.064 0.000 0.960 102 Q CA 0.685 56.439 55.803 -0.082 0.000 0.847 102 Q CB 0.501 29.180 28.738 -0.097 0.000 0.915 102 Q HN 0.186 8.456 8.270 -0.000 0.000 0.448 103 C N 0.601 119.846 119.300 -0.093 0.000 2.547 103 C HA 0.358 4.827 4.460 0.015 0.000 0.327 103 C C 1.102 176.037 174.990 -0.090 0.000 1.076 103 C CA -0.836 58.161 59.018 -0.034 0.000 1.390 103 C CB 0.062 27.814 27.740 0.020 0.000 1.918 103 C HN 0.458 8.688 8.230 -0.000 0.000 0.438 104 R N 1.950 122.364 120.500 -0.143 0.000 2.096 104 R HA -0.151 4.199 4.340 0.015 0.000 0.235 104 R C 1.525 177.783 176.300 -0.071 0.000 1.127 104 R CA 1.885 57.797 56.100 -0.312 0.000 0.968 104 R CB -0.304 29.557 30.300 -0.732 0.000 0.861 104 R HN 0.897 9.167 8.270 -0.000 0.000 0.440 105 Y N 0.836 121.160 120.300 0.040 0.000 2.145 105 Y HA -0.304 4.257 4.550 0.018 0.000 0.286 105 Y C 2.338 178.352 175.900 0.189 0.000 1.145 105 Y CA 1.384 59.623 58.100 0.233 0.000 1.148 105 Y CB -0.421 38.162 38.460 0.205 0.000 0.981 105 Y HN 0.002 8.282 8.280 -0.000 0.000 0.507 106 C N 0.249 119.633 119.300 0.140 0.000 2.450 106 C HA -0.046 4.424 4.460 0.015 0.000 0.279 106 C C 2.764 177.734 174.990 -0.034 0.000 1.335 106 C CA 1.177 60.212 59.018 0.028 0.000 1.749 106 C CB -1.253 26.545 27.740 0.097 0.000 1.963 106 C HN 0.609 8.839 8.230 -0.000 0.000 0.501 107 R N 0.691 121.143 120.500 -0.080 0.000 2.075 107 R HA -0.112 4.237 4.340 0.015 0.000 0.232 107 R C 2.029 178.378 176.300 0.082 0.000 1.126 107 R CA 1.418 57.431 56.100 -0.145 0.000 0.963 107 R CB -0.521 29.450 30.300 -0.549 0.000 0.858 107 R HN 0.406 8.676 8.270 -0.000 0.000 0.435 108 L N 1.063 122.465 121.223 0.299 0.000 2.056 108 L HA -0.113 4.237 4.340 0.015 0.000 0.207 108 L C 1.919 178.934 176.870 0.242 0.000 1.078 108 L CA 1.840 56.934 54.840 0.424 0.000 0.749 108 L CB -0.415 41.944 42.059 0.500 0.000 0.901 108 L HN 0.068 8.298 8.230 -0.000 0.000 0.433 109 K N -0.017 120.437 120.400 0.089 0.000 2.063 109 K HA -0.231 4.098 4.320 0.015 0.000 0.208 109 K C 2.234 178.908 176.600 0.124 0.000 1.048 109 K CA 1.507 57.839 56.287 0.074 0.000 0.928 109 K CB -0.196 32.214 32.500 -0.150 0.000 0.713 109 K HN 0.225 8.475 8.250 -0.000 0.000 0.442 110 K N 0.738 121.177 120.400 0.065 0.000 2.097 110 K HA -0.069 4.260 4.320 0.015 0.000 0.205 110 K C 2.140 178.767 176.600 0.044 0.000 1.050 110 K CA 1.351 57.665 56.287 0.046 0.000 0.938 110 K CB -0.483 32.021 32.500 0.007 0.000 0.718 110 K HN 0.068 8.318 8.250 -0.000 0.000 0.442 111 C N 0.109 119.433 119.300 0.040 0.000 2.413 111 C HA -0.092 4.378 4.460 0.015 0.000 0.276 111 C C 2.318 177.228 174.990 -0.133 0.000 1.236 111 C CA 0.777 59.750 59.018 -0.075 0.000 1.735 111 C CB -1.172 26.551 27.740 -0.028 0.000 2.031 111 C HN 0.442 8.672 8.230 -0.000 0.000 0.474 112 F N 0.657 120.668 119.950 0.101 0.000 2.186 112 F HA -0.059 4.473 4.527 0.009 0.000 0.299 112 F C 2.597 178.413 175.800 0.028 0.000 1.090 112 F CA 1.477 59.525 58.000 0.080 0.000 1.307 112 F CB -0.693 38.378 39.000 0.119 0.000 1.019 112 F HN 0.133 8.433 8.300 -0.000 0.000 0.489 113 R N 0.144 120.767 120.500 0.205 0.000 2.115 113 R HA -0.072 4.278 4.340 0.015 0.000 0.230 113 R C 2.121 178.459 176.300 0.063 0.000 1.111 113 R CA 1.043 57.212 56.100 0.114 0.000 0.976 113 R CB -0.337 30.013 30.300 0.084 0.000 0.870 113 R HN 0.231 8.501 8.270 -0.000 0.000 0.445 114 A N -0.913 121.927 122.820 0.033 0.000 2.167 114 A HA 0.155 4.485 4.320 0.015 0.000 0.214 114 A C 1.391 178.967 177.584 -0.015 0.000 1.151 114 A CA 1.092 53.128 52.037 -0.003 0.000 0.735 114 A CB 0.031 19.015 19.000 -0.027 0.000 0.802 114 A HN 0.551 8.701 8.150 -0.000 0.000 0.467 115 G N -2.269 106.530 108.800 -0.002 0.000 2.229 115 G HA2 -0.162 3.807 3.960 0.015 0.000 0.189 115 G HA3 -0.162 3.807 3.960 0.015 0.000 0.189 115 G C 0.227 175.099 174.900 -0.045 0.000 1.000 115 G CA -0.063 45.035 45.100 -0.002 0.000 0.663 115 G HN 0.270 8.560 8.290 -0.000 0.000 0.493 116 M N 1.253 120.738 119.600 -0.191 0.000 2.248 116 M HA 0.288 4.778 4.480 0.015 0.000 0.345 116 M C 0.036 176.240 176.300 -0.161 0.000 1.243 116 M CA 0.555 55.587 55.300 -0.447 0.000 1.090 116 M CB 0.497 32.302 32.600 -1.325 0.000 1.683 116 M HN -0.081 8.209 8.290 -0.000 0.000 0.450 117 K N 2.782 123.198 120.400 0.027 0.000 2.292 117 K HA 0.263 4.593 4.320 0.015 0.000 0.257 117 K C 0.250 177.127 176.600 0.461 0.000 0.940 117 K CA -0.471 55.990 56.287 0.291 0.000 0.811 117 K CB 1.889 34.505 32.500 0.193 0.000 1.120 117 K HN 0.547 8.797 8.250 -0.000 0.000 0.428 118 K N 2.379 123.091 120.400 0.520 0.000 2.103 118 K HA -0.177 4.153 4.320 0.015 0.000 0.207 118 K C 1.281 177.988 176.600 0.179 0.000 1.048 118 K CA 1.679 58.158 56.287 0.321 0.000 0.930 118 K CB 0.369 33.017 32.500 0.246 0.000 0.716 118 K HN 0.590 8.839 8.250 -0.000 0.000 0.444 119 E N 0.169 120.470 120.200 0.170 0.000 2.265 119 E HA -0.190 4.170 4.350 0.015 0.000 0.196 119 E C 1.578 178.261 176.600 0.139 0.000 0.996 119 E CA 1.253 57.724 56.400 0.119 0.000 0.832 119 E CB -0.241 29.519 29.700 0.099 0.000 0.756 119 E HN 0.367 8.727 8.360 -0.000 0.000 0.491 120 A N 1.546 124.490 122.820 0.208 0.000 2.119 120 A HA 0.102 4.432 4.320 0.015 0.000 0.216 120 A C 1.321 179.103 177.584 0.329 0.000 1.152 120 A CA 0.152 52.349 52.037 0.267 0.000 0.708 120 A CB -0.027 19.183 19.000 0.349 0.000 0.805 120 A HN 0.096 8.246 8.150 -0.000 0.000 0.460 121 V N 1.778 121.817 119.914 0.209 0.000 2.455 121 V HA 0.121 4.250 4.120 0.015 0.000 0.273 121 V C 0.217 176.355 176.094 0.074 0.000 1.045 121 V CA -0.236 62.124 62.300 0.100 0.000 0.976 121 V CB 0.728 32.459 31.823 -0.153 0.000 0.993 121 V HN 0.586 8.776 8.190 -0.000 0.000 0.475 122 Q N 3.016 122.875 119.800 0.098 0.000 2.249 122 Q HA 0.357 4.707 4.340 0.015 0.000 0.226 122 Q C -0.164 175.847 176.000 0.018 0.000 0.983 122 Q CA -0.816 55.021 55.803 0.056 0.000 0.930 122 Q CB 0.785 29.564 28.738 0.068 0.000 1.193 122 Q HN 0.655 8.925 8.270 -0.000 0.000 0.508 123 N N 1.898 120.603 118.700 0.008 0.000 2.503 123 N HA 0.005 4.754 4.740 0.015 0.000 0.267 123 N C -0.512 174.995 175.510 -0.005 0.000 1.214 123 N CA -0.019 53.026 53.050 -0.009 0.000 0.959 123 N CB 0.576 39.057 38.487 -0.009 0.000 1.142 123 N HN 0.528 8.908 8.380 -0.000 0.000 0.455 124 E N 0.900 121.090 120.200 -0.016 0.000 2.418 124 E HA 0.140 4.499 4.350 0.015 0.000 0.261 124 E C -0.033 176.564 176.600 -0.004 0.000 1.070 124 E CA -0.280 56.114 56.400 -0.011 0.000 0.931 124 E CB 0.881 30.569 29.700 -0.021 0.000 0.954 124 E HN 0.591 8.951 8.360 -0.000 0.000 0.439 125 R N 1.233 121.733 120.500 0.001 0.000 2.906 125 R HA 0.403 4.752 4.340 0.015 0.000 0.258 125 R C -0.915 175.386 176.300 0.003 0.000 1.156 125 R CA -0.962 55.140 56.100 0.002 0.000 0.996 125 R CB 0.692 30.996 30.300 0.007 0.000 1.259 125 R HN 0.459 8.729 8.270 -0.000 0.000 0.462 126 D N 0.000 120.402 120.400 0.003 0.000 6.856 126 D HA 0.000 4.649 4.640 0.015 0.000 0.175 126 D CA 0.000 54.002 54.000 0.003 0.000 0.868 126 D CB 0.000 40.802 40.800 0.003 0.000 0.688 126 D HN 0.000 8.370 8.370 -0.000 0.000 0.683