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 2kt7_1_A DATA FIRST_RESID 34 DATA SEQUENCE MDTNNFTVKV EYVDADGAEI APSDTLTDYH YVSTPKDIPG YKLREIPHNA DATA SEQUENCE TGNITDTGII VRYIYDKIID VSYVDETGKD LLPVVEIINS EAAVLEHHHH DATA SEQUENCE HH 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 34 M HA 0.000 4.494 4.480 0.023 0.000 0.227 34 M C 0.000 176.313 176.300 0.022 0.000 1.140 34 M CA 0.000 55.315 55.300 0.024 0.000 0.988 34 M CB 0.000 32.621 32.600 0.035 0.000 1.302 35 D N 1.838 122.245 120.400 0.012 0.000 2.201 35 D HA -0.038 4.593 4.640 -0.015 0.000 0.209 35 D C 0.640 176.936 176.300 -0.008 0.000 0.961 35 D CA 1.778 55.773 54.000 -0.008 0.000 0.861 35 D CB 0.382 41.171 40.800 -0.018 0.000 0.997 35 D HN 0.415 8.792 8.370 0.013 0.000 0.486 36 T N -2.682 111.888 114.554 0.027 0.000 2.737 36 T HA -0.210 4.153 4.350 0.022 0.000 0.265 36 T C -0.043 174.768 174.700 0.186 0.000 1.038 36 T CA 2.230 64.370 62.100 0.067 0.000 1.144 36 T CB 0.351 69.267 68.868 0.080 0.000 0.866 36 T HN -0.425 7.833 8.240 0.030 0.000 0.434 37 N N -0.342 118.461 118.700 0.173 0.000 2.741 37 N HA -0.367 4.457 4.740 0.140 0.000 0.251 37 N C -1.112 174.537 175.510 0.231 0.000 1.112 37 N CA 0.921 54.111 53.050 0.234 0.000 0.750 37 N CB -1.427 37.276 38.487 0.360 0.000 1.119 37 N HN 0.230 8.675 8.380 0.107 0.000 0.561 38 N N -4.545 114.260 118.700 0.175 0.000 2.754 38 N HA -0.428 4.365 4.740 0.088 0.000 0.248 38 N C -1.218 174.331 175.510 0.065 0.000 1.093 38 N CA 1.031 54.135 53.050 0.089 0.000 0.699 38 N CB -0.437 38.057 38.487 0.012 0.000 1.016 38 N HN -0.409 8.020 8.380 0.159 0.046 0.552 39 F N -0.309 119.636 119.950 -0.007 0.000 2.613 39 F HA -0.097 4.410 4.527 -0.033 0.000 0.341 39 F C -0.785 174.998 175.800 -0.028 0.000 1.288 39 F CA 0.775 58.764 58.000 -0.018 0.000 1.103 39 F CB -2.007 36.993 39.000 0.000 0.000 1.423 39 F HN -0.641 7.957 8.300 0.546 0.030 0.651 40 T N -2.219 112.345 114.554 0.017 0.000 2.887 40 T HA 0.310 4.674 4.350 0.024 0.000 0.292 40 T C -2.106 172.530 174.700 -0.106 0.000 1.087 40 T CA -2.599 59.494 62.100 -0.012 0.000 1.009 40 T CB 3.398 72.269 68.868 0.005 0.000 1.203 40 T HN -0.355 7.828 8.240 -0.071 0.015 0.518 41 V N -0.278 119.566 119.914 -0.117 0.000 2.407 41 V HA 0.323 4.475 4.120 -0.229 -0.170 0.291 41 V C -1.741 174.304 176.094 -0.082 0.000 1.018 41 V CA -1.481 60.703 62.300 -0.195 0.000 0.842 41 V CB 1.885 33.459 31.823 -0.414 0.000 0.996 41 V HN 0.434 8.593 8.190 -0.052 0.000 0.426 42 K N 8.578 128.929 120.400 -0.082 0.000 2.248 42 K HA 0.437 4.914 4.320 -0.010 -0.163 0.281 42 K C -1.528 175.046 176.600 -0.043 0.000 1.054 42 K CA -1.969 54.294 56.287 -0.039 0.000 0.903 42 K CB 1.555 34.031 32.500 -0.040 0.000 1.077 42 K HN 0.716 8.899 8.250 -0.113 0.000 0.474 43 V N 8.238 128.137 119.914 -0.025 0.000 2.364 43 V HA 0.313 4.568 4.120 -0.095 -0.192 0.272 43 V C -0.937 175.019 176.094 -0.231 0.000 1.036 43 V CA -0.814 61.421 62.300 -0.109 0.000 0.880 43 V CB 0.682 32.459 31.823 -0.077 0.000 0.991 43 V HN 0.936 9.016 8.190 0.014 0.119 0.460 44 E N 7.050 127.095 120.200 -0.259 0.000 2.191 44 E HA 0.451 4.761 4.350 -0.068 0.000 0.274 44 E C -1.304 175.104 176.600 -0.320 0.000 0.948 44 E CA -2.101 54.188 56.400 -0.185 0.000 0.802 44 E CB 3.284 32.953 29.700 -0.050 0.000 1.137 44 E HN 0.514 8.653 8.360 -0.190 0.107 0.397 45 Y N 1.336 121.714 120.300 0.129 0.000 2.464 45 Y HA 0.280 5.174 4.550 0.373 -0.119 0.326 45 Y C -0.719 175.261 175.900 0.133 0.000 0.969 45 Y CA -0.991 57.240 58.100 0.219 0.000 1.270 45 Y CB 0.137 38.678 38.460 0.135 0.000 1.103 45 Y HN 0.435 8.855 8.280 0.234 0.000 0.491 46 V N -2.936 117.148 119.914 0.283 0.000 3.113 46 V HA 0.712 5.085 4.120 0.059 -0.217 0.316 46 V C -0.962 175.239 176.094 0.179 0.000 1.125 46 V CA -3.774 58.611 62.300 0.141 0.000 1.026 46 V CB 3.653 35.525 31.823 0.082 0.000 1.080 46 V HN 0.600 8.984 8.190 0.322 0.000 0.444 47 D N 0.013 120.447 120.400 0.058 0.000 2.506 47 D HA 0.373 5.337 4.640 0.203 -0.202 0.272 47 D C 1.166 177.550 176.300 0.139 0.000 1.214 47 D CA -1.980 52.088 54.000 0.113 0.000 1.067 47 D CB 0.868 41.718 40.800 0.083 0.000 1.117 47 D HN -0.212 8.164 8.370 0.010 0.000 0.578 48 A N -2.641 120.281 122.820 0.171 0.000 2.239 48 A HA -0.205 4.168 4.320 0.088 0.000 0.209 48 A C 0.319 177.956 177.584 0.087 0.000 1.171 48 A CA 2.508 54.613 52.037 0.114 0.000 0.768 48 A CB -0.563 18.504 19.000 0.113 0.000 0.790 48 A HN 0.139 8.436 8.150 0.245 0.000 0.478 49 D N -3.237 117.220 120.400 0.096 0.000 2.360 49 D HA 0.007 4.683 4.640 0.060 0.000 0.210 49 D C 0.501 176.831 176.300 0.051 0.000 1.047 49 D CA 0.131 54.174 54.000 0.071 0.000 0.854 49 D CB 0.046 40.895 40.800 0.082 0.000 0.936 49 D HN -0.136 8.380 8.370 0.121 -0.073 0.514 50 G N -1.513 107.317 108.800 0.050 0.000 2.203 50 G HA2 -0.387 3.595 3.960 0.036 0.000 0.231 50 G HA3 -0.387 3.590 3.960 0.029 0.000 0.231 50 G C -1.292 173.626 174.900 0.029 0.000 1.058 50 G CA 0.018 45.139 45.100 0.036 0.000 0.781 50 G HN -0.538 7.709 8.290 0.063 0.080 0.496 51 A N 0.027 122.864 122.820 0.029 0.000 2.359 51 A HA 0.396 4.726 4.320 0.017 0.000 0.303 51 A C -1.612 175.973 177.584 0.001 0.000 1.066 51 A CA -1.116 50.931 52.037 0.016 0.000 0.730 51 A CB 2.487 21.497 19.000 0.017 0.000 1.211 51 A HN -0.086 8.444 8.150 0.035 -0.359 0.439 52 E N 4.620 124.825 120.200 0.009 0.000 2.383 52 E HA -0.165 4.277 4.350 0.037 -0.070 0.257 52 E C 0.077 176.655 176.600 -0.037 0.000 1.079 52 E CA 0.405 56.814 56.400 0.015 0.000 0.934 52 E CB -1.244 28.481 29.700 0.042 0.000 0.978 52 E HN 0.470 8.838 8.360 0.014 0.000 0.462 53 I N -2.842 117.658 120.570 -0.116 0.000 3.684 53 I HA 0.190 4.266 4.170 -0.156 0.000 0.304 53 I C -1.012 174.991 176.117 -0.190 0.000 1.278 53 I CA -0.606 60.557 61.300 -0.228 0.000 1.272 53 I CB -0.566 37.080 38.000 -0.590 0.000 1.029 53 I HN -0.007 8.142 8.210 -0.102 0.000 0.458 54 A N -0.089 122.669 122.820 -0.104 0.000 2.606 54 A HA 0.455 4.697 4.320 -0.130 0.000 0.293 54 A C -3.360 174.217 177.584 -0.012 0.000 1.082 54 A CA -1.835 50.135 52.037 -0.113 0.000 0.685 54 A CB 1.094 19.948 19.000 -0.242 0.000 1.284 54 A HN -0.775 7.262 8.150 -0.034 0.093 0.408 55 P HA 0.053 4.491 4.420 0.030 0.000 0.265 55 P C -0.561 176.810 177.300 0.119 0.000 1.193 55 P CA -0.260 62.847 63.100 0.010 0.000 0.765 55 P CB 0.658 32.337 31.700 -0.034 0.000 0.823 56 S N 3.539 119.343 115.700 0.173 0.000 2.681 56 S HA 0.402 5.255 4.470 0.523 -0.069 0.270 56 S C -0.373 174.351 174.600 0.206 0.000 1.209 56 S CA 0.189 58.549 58.200 0.267 0.000 0.988 56 S CB 2.037 65.317 63.200 0.133 0.000 1.006 56 S HN 0.301 8.675 8.310 0.107 0.000 0.558 57 D N -0.374 120.151 120.400 0.210 0.000 2.531 57 D HA 0.309 5.013 4.640 0.106 0.000 0.244 57 D C -1.237 175.112 176.300 0.083 0.000 1.090 57 D CA -0.744 53.341 54.000 0.141 0.000 0.989 57 D CB 3.749 44.659 40.800 0.184 0.000 1.433 57 D HN 0.318 8.810 8.370 0.202 0.000 0.492 58 T N 2.719 117.313 114.554 0.066 0.000 2.934 58 T HA 0.267 4.771 4.350 0.031 -0.135 0.328 58 T C -0.643 174.090 174.700 0.056 0.000 1.068 58 T CA -0.051 62.075 62.100 0.044 0.000 1.018 58 T CB 0.554 69.439 68.868 0.028 0.000 1.009 58 T HN 0.215 8.496 8.240 0.068 0.000 0.471 59 L N 7.754 129.016 121.223 0.066 0.000 2.342 59 L HA 0.160 4.556 4.340 0.093 0.000 0.285 59 L C -0.303 176.616 176.870 0.081 0.000 1.095 59 L CA -0.080 54.816 54.840 0.093 0.000 0.843 59 L CB -0.661 41.488 42.059 0.149 0.000 1.201 59 L HN 1.111 9.374 8.230 0.056 0.000 0.445 60 T N 2.530 117.131 114.554 0.079 0.000 3.107 60 T HA -0.104 4.290 4.350 0.074 0.000 0.249 60 T C -0.846 173.914 174.700 0.101 0.000 1.096 60 T CA -0.171 61.977 62.100 0.079 0.000 1.012 60 T CB 0.358 69.265 68.868 0.065 0.000 0.977 60 T HN 0.089 8.374 8.240 0.076 0.000 0.527 61 D N 0.460 120.931 120.400 0.117 0.000 2.345 61 D HA -0.056 4.658 4.640 0.124 0.000 0.247 61 D C 0.290 176.686 176.300 0.161 0.000 1.108 61 D CA 0.019 54.101 54.000 0.136 0.000 0.894 61 D CB 1.408 42.290 40.800 0.138 0.000 1.203 61 D HN -0.756 7.607 8.370 0.118 0.078 0.430 62 Y N 4.779 125.094 120.300 0.024 0.000 2.207 62 Y HA -0.296 4.268 4.550 0.024 0.000 0.287 62 Y C -0.471 175.426 175.900 -0.005 0.000 1.156 62 Y CA 2.728 60.808 58.100 -0.033 0.000 1.182 62 Y CB 0.647 39.005 38.460 -0.170 0.000 0.979 62 Y HN 0.261 8.671 8.280 0.218 0.000 0.521 63 H N -0.050 119.055 119.070 0.058 0.000 2.821 63 H HA 0.478 5.112 4.556 -0.224 -0.213 0.262 63 H C -0.576 174.740 175.328 -0.019 0.000 1.402 63 H CA -2.791 53.218 56.048 -0.064 0.000 1.293 63 H CB -0.712 29.048 29.762 -0.003 0.000 1.533 63 H HN -0.521 8.108 8.280 0.152 -0.258 0.528 64 Y N 2.253 122.574 120.300 0.035 0.000 2.601 64 Y HA -0.098 4.482 4.550 0.049 0.000 0.350 64 Y C -2.643 173.283 175.900 0.044 0.000 1.230 64 Y CA -1.390 56.729 58.100 0.032 0.000 1.733 64 Y CB -2.313 36.146 38.460 -0.001 0.000 1.497 64 Y HN -0.135 8.312 8.280 0.278 0.000 0.472 65 V N 6.813 126.741 119.914 0.024 0.000 2.328 65 V HA 0.119 4.179 4.120 -0.101 0.000 0.278 65 V C -0.181 175.956 176.094 0.072 0.000 1.021 65 V CA -0.844 61.446 62.300 -0.016 0.000 0.838 65 V CB 0.446 32.254 31.823 -0.025 0.000 0.999 65 V HN -0.411 7.816 8.190 0.090 0.016 0.447 66 S N 9.146 124.917 115.700 0.120 0.000 2.722 66 S HA 0.169 4.719 4.470 0.133 0.000 0.292 66 S C -0.556 174.117 174.600 0.121 0.000 1.135 66 S CA -1.058 57.239 58.200 0.162 0.000 1.003 66 S CB 2.146 65.514 63.200 0.280 0.000 1.067 66 S HN -0.200 8.174 8.310 0.107 0.000 0.546 67 T N -1.768 112.795 114.554 0.014 0.000 2.912 67 T HA 0.378 4.730 4.350 0.003 0.000 0.299 67 T C -2.556 171.997 174.700 -0.246 0.000 1.052 67 T CA -3.268 58.797 62.100 -0.059 0.000 0.996 67 T CB 1.222 70.084 68.868 -0.010 0.000 1.070 67 T HN 0.156 8.415 8.240 0.031 0.000 0.465 68 P HA 0.005 4.247 4.420 -0.296 0.000 0.272 68 P C -1.219 176.068 177.300 -0.022 0.000 1.230 68 P CA -0.417 62.589 63.100 -0.158 0.000 0.788 68 P CB 0.829 32.551 31.700 0.037 0.000 0.949 69 K N 0.521 120.942 120.400 0.035 0.000 2.259 69 K HA 0.236 4.485 4.320 -0.119 0.000 0.249 69 K C -0.818 175.744 176.600 -0.064 0.000 0.942 69 K CA -1.194 55.015 56.287 -0.129 0.000 0.816 69 K CB 2.411 34.669 32.500 -0.403 0.000 1.155 69 K HN 0.355 8.782 8.250 0.296 0.000 0.428 70 D N 2.431 122.787 120.400 -0.075 0.000 2.455 70 D HA -0.025 4.619 4.640 0.007 0.000 0.234 70 D C -0.368 175.877 176.300 -0.092 0.000 1.224 70 D CA 0.333 54.306 54.000 -0.045 0.000 0.999 70 D CB -0.335 40.446 40.800 -0.032 0.000 1.072 70 D HN 0.150 8.467 8.370 -0.088 0.000 0.514 71 I N 5.262 125.752 120.570 -0.132 0.000 2.352 71 I HA 0.342 4.424 4.170 -0.147 0.000 0.290 71 I C -1.683 174.441 176.117 0.012 0.000 1.036 71 I CA -2.866 58.350 61.300 -0.139 0.000 1.336 71 I CB 1.027 38.820 38.000 -0.345 0.000 1.407 71 I HN -0.491 7.618 8.210 -0.130 0.022 0.497 72 P HA -0.140 4.289 4.420 0.015 0.000 0.259 72 P C 0.328 177.667 177.300 0.065 0.000 1.211 72 P CA 0.724 63.845 63.100 0.034 0.000 0.810 72 P CB -0.836 30.874 31.700 0.017 0.000 0.815 73 G N 2.540 111.344 108.800 0.006 0.000 2.131 73 G HA2 -0.345 3.546 3.960 -0.115 0.000 0.223 73 G HA3 -0.345 3.516 3.960 -0.166 0.000 0.223 73 G C -1.933 172.763 174.900 -0.340 0.000 0.990 73 G CA -0.135 44.886 45.100 -0.132 0.000 0.671 73 G HN 0.293 8.589 8.290 0.010 0.000 0.521 74 Y N -1.486 118.816 120.300 0.003 0.000 2.492 74 Y HA 0.586 5.372 4.550 0.080 -0.188 0.346 74 Y C -1.471 174.509 175.900 0.133 0.000 0.997 74 Y CA -1.091 57.040 58.100 0.053 0.000 1.025 74 Y CB 4.505 42.951 38.460 -0.024 0.000 1.263 74 Y HN -0.277 8.077 8.280 0.123 0.000 0.454 75 K N 1.706 122.321 120.400 0.359 0.000 2.316 75 K HA 0.385 4.882 4.320 0.295 0.000 0.251 75 K C -1.396 175.418 176.600 0.357 0.000 0.934 75 K CA -2.438 54.032 56.287 0.305 0.000 0.802 75 K CB 4.083 36.678 32.500 0.157 0.000 1.171 75 K HN 0.762 9.222 8.250 0.349 0.000 0.426 76 L N 6.380 127.754 121.223 0.251 0.000 2.597 76 L HA -0.152 3.989 4.340 -0.331 0.000 0.271 76 L C 0.219 177.087 176.870 -0.004 0.000 1.157 76 L CA 0.969 55.800 54.840 -0.014 0.000 0.928 76 L CB -0.140 41.920 42.059 0.002 0.000 1.216 76 L HN 0.526 8.906 8.230 0.250 0.000 0.481 77 R N 8.592 129.065 120.500 -0.044 0.000 2.062 77 R HA -0.046 4.309 4.340 0.025 0.000 0.226 77 R C -0.363 175.916 176.300 -0.035 0.000 1.125 77 R CA 1.187 57.284 56.100 -0.006 0.000 0.966 77 R CB 1.126 31.438 30.300 0.018 0.000 0.861 77 R HN 0.872 8.961 8.270 -0.125 0.106 0.433 78 E N -4.132 116.020 120.200 -0.081 0.000 2.390 78 E HA 0.256 4.571 4.350 -0.058 0.000 0.280 78 E C -2.129 174.381 176.600 -0.151 0.000 0.992 78 E CA -1.446 54.902 56.400 -0.088 0.000 0.790 78 E CB 2.884 32.535 29.700 -0.082 0.000 1.248 78 E HN -0.619 7.666 8.360 -0.125 0.000 0.447 79 I N 1.752 122.234 120.570 -0.147 0.000 2.304 79 I HA 0.150 4.006 4.170 -0.522 0.000 0.291 79 I C -1.716 174.218 176.117 -0.305 0.000 1.018 79 I CA -3.186 57.942 61.300 -0.286 0.000 1.260 79 I CB 0.071 38.006 38.000 -0.108 0.000 1.390 79 I HN 0.267 8.422 8.210 -0.090 0.000 0.475 80 P HA -0.002 4.359 4.420 -0.098 0.000 0.263 80 P C 0.741 177.995 177.300 -0.076 0.000 1.175 80 P CA -0.042 62.925 63.100 -0.220 0.000 0.761 80 P CB 0.558 32.074 31.700 -0.307 0.000 0.794 81 H N 0.722 119.714 119.070 -0.130 0.000 2.557 81 H HA -0.313 4.194 4.556 -0.082 0.000 0.287 81 H C -0.719 174.577 175.328 -0.052 0.000 1.043 81 H CA 1.560 57.560 56.048 -0.081 0.000 1.226 81 H CB -0.179 29.549 29.762 -0.057 0.000 1.361 81 H HN 0.482 8.968 8.280 0.342 0.000 0.592 82 N N -4.928 113.562 118.700 -0.350 0.000 2.351 82 N HA 0.068 4.686 4.740 -0.202 0.000 0.254 82 N C -0.894 174.606 175.510 -0.017 0.000 1.241 82 N CA -0.910 51.992 53.050 -0.246 0.000 0.883 82 N CB -0.546 37.730 38.487 -0.352 0.000 1.202 82 N HN -0.279 7.872 8.380 -0.230 0.092 0.512 83 A N 0.955 123.725 122.820 -0.084 0.000 1.969 83 A HA -0.100 4.238 4.320 0.030 0.000 0.218 83 A C -1.020 176.545 177.584 -0.032 0.000 1.169 83 A CA 2.529 54.548 52.037 -0.030 0.000 0.635 83 A CB 0.670 19.592 19.000 -0.128 0.000 0.810 83 A HN -0.133 7.877 8.150 -0.128 0.063 0.445 84 T N -8.337 106.095 114.554 -0.204 0.000 2.916 84 T HA 0.907 5.197 4.350 -0.533 -0.260 0.298 84 T C -0.416 173.920 174.700 -0.606 0.000 1.031 84 T CA -2.799 59.053 62.100 -0.414 0.000 0.993 84 T CB 3.192 71.932 68.868 -0.214 0.000 1.045 84 T HN -0.615 7.525 8.240 -0.166 0.000 0.454 85 G N 0.835 109.077 108.800 -0.930 0.000 2.360 85 G HA2 -0.115 3.649 3.960 -0.326 0.000 0.276 85 G HA3 -0.115 3.576 3.960 -0.448 0.000 0.276 85 G C -3.094 171.559 174.900 -0.411 0.000 1.256 85 G CA 0.064 44.820 45.100 -0.573 0.000 0.890 85 G HN -0.498 7.135 8.290 -1.095 0.000 0.486 86 N N -0.034 118.610 118.700 -0.093 0.000 2.438 86 N HA 0.390 5.043 4.740 -0.450 -0.183 0.282 86 N C 0.036 175.540 175.510 -0.010 0.000 1.037 86 N CA -0.241 52.666 53.050 -0.240 0.000 0.942 86 N CB 1.494 39.815 38.487 -0.277 0.000 1.136 86 N HN -0.004 8.351 8.380 -0.042 0.000 0.481 87 I N 4.438 124.915 120.570 -0.155 0.000 2.577 87 I HA -0.173 3.975 4.170 -0.036 0.000 0.299 87 I C 0.166 176.293 176.117 0.017 0.000 1.157 87 I CA 1.369 62.651 61.300 -0.030 0.000 1.418 87 I CB -1.991 36.013 38.000 0.006 0.000 1.467 87 I HN 0.751 8.577 8.210 -0.454 0.111 0.624 88 T N 3.747 118.339 114.554 0.065 0.000 3.014 88 T HA 0.063 4.491 4.350 0.130 0.000 0.250 88 T C -0.613 174.208 174.700 0.202 0.000 1.060 88 T CA 0.302 62.473 62.100 0.118 0.000 1.040 88 T CB 1.292 70.213 68.868 0.089 0.000 0.971 88 T HN -0.136 8.134 8.240 0.050 0.000 0.497 89 D N 0.120 120.621 120.400 0.169 0.000 2.559 89 D HA 0.142 4.973 4.640 0.319 0.000 0.250 89 D C -1.786 174.470 176.300 -0.073 0.000 1.135 89 D CA -0.719 53.360 54.000 0.131 0.000 0.955 89 D CB 3.218 44.020 40.800 0.004 0.000 1.442 89 D HN -0.566 7.848 8.370 0.073 0.000 0.471 90 T N -1.367 112.918 114.554 -0.447 0.000 2.929 90 T HA -0.006 4.088 4.350 -0.427 0.000 0.284 90 T C 1.170 175.673 174.700 -0.328 0.000 1.014 90 T CA -0.571 61.179 62.100 -0.584 0.000 1.051 90 T CB 1.381 69.596 68.868 -1.088 0.000 1.028 90 T HN -0.044 7.931 8.240 -0.441 0.000 0.485 91 G N 5.518 114.166 108.800 -0.253 0.000 2.176 91 G HA2 -0.443 3.427 3.960 -0.150 0.000 0.252 91 G HA3 -0.443 3.417 3.960 -0.166 0.000 0.252 91 G C -0.823 173.981 174.900 -0.160 0.000 1.024 91 G CA 0.203 45.197 45.100 -0.177 0.000 0.755 91 G HN 0.443 8.582 8.290 -0.252 0.000 0.507 92 I N 0.359 120.811 120.570 -0.195 0.000 2.474 92 I HA -0.056 4.013 4.170 -0.169 0.000 0.287 92 I C -1.033 174.974 176.117 -0.184 0.000 1.048 92 I CA 0.236 61.409 61.300 -0.213 0.000 1.383 92 I CB 1.020 38.816 38.000 -0.340 0.000 1.412 92 I HN -0.872 7.183 8.210 -0.218 0.025 0.531 93 I N 5.657 126.143 120.570 -0.140 0.000 2.418 93 I HA 0.601 4.970 4.170 -0.101 -0.260 0.287 93 I C -0.543 175.525 176.117 -0.082 0.000 1.008 93 I CA -1.547 59.693 61.300 -0.100 0.000 1.104 93 I CB 2.509 40.466 38.000 -0.070 0.000 1.264 93 I HN 0.132 8.265 8.210 -0.129 0.000 0.438 94 V N 8.501 128.379 119.914 -0.059 0.000 2.348 94 V HA 0.075 4.167 4.120 -0.046 0.000 0.270 94 V C -1.478 174.583 176.094 -0.054 0.000 1.037 94 V CA -0.847 61.438 62.300 -0.026 0.000 0.872 94 V CB 1.152 33.028 31.823 0.090 0.000 1.002 94 V HN 0.300 8.454 8.190 -0.060 0.000 0.464 95 R N 7.877 128.328 120.500 -0.081 0.000 2.320 95 R HA 0.486 5.044 4.340 -0.080 -0.266 0.319 95 R C -0.882 175.367 176.300 -0.086 0.000 0.969 95 R CA -1.571 54.489 56.100 -0.067 0.000 0.857 95 R CB 1.563 31.838 30.300 -0.041 0.000 1.160 95 R HN 0.219 8.434 8.270 -0.092 0.000 0.491 96 Y N 6.535 126.743 120.300 -0.153 0.000 2.359 96 Y HA -0.078 4.386 4.550 -0.143 0.000 0.330 96 Y C -0.566 175.263 175.900 -0.118 0.000 1.143 96 Y CA 0.603 58.620 58.100 -0.138 0.000 1.318 96 Y CB 1.364 39.767 38.460 -0.095 0.000 1.234 96 Y HN 0.408 8.781 8.280 0.154 0.000 0.522 97 I N 1.261 121.763 120.570 -0.114 0.000 2.336 97 I HA 0.390 4.784 4.170 0.081 -0.176 0.292 97 I C -0.712 175.307 176.117 -0.163 0.000 0.991 97 I CA -2.723 58.548 61.300 -0.048 0.000 1.227 97 I CB 0.105 38.084 38.000 -0.034 0.000 1.366 97 I HN -0.127 7.971 8.210 -0.187 0.000 0.466 98 Y N 6.142 126.519 120.300 0.128 0.000 2.429 98 Y HA 0.397 5.277 4.550 0.179 -0.223 0.342 98 Y C -1.332 174.719 175.900 0.251 0.000 1.004 98 Y CA -1.387 56.825 58.100 0.186 0.000 1.075 98 Y CB 3.302 41.872 38.460 0.183 0.000 1.214 98 Y HN 0.650 9.132 8.280 0.336 0.000 0.455 99 D N 1.218 121.835 120.400 0.363 0.000 2.256 99 D HA 0.242 5.026 4.640 0.240 0.000 0.250 99 D C -0.712 175.731 176.300 0.239 0.000 1.093 99 D CA -0.469 53.686 54.000 0.258 0.000 0.882 99 D CB 3.024 43.907 40.800 0.137 0.000 1.185 99 D HN 0.677 9.139 8.370 0.313 0.095 0.437 100 K N 5.850 126.308 120.400 0.096 0.000 2.338 100 K HA 0.031 3.864 4.320 -1.006 -0.116 0.290 100 K C -0.245 176.204 176.600 -0.252 0.000 1.069 100 K CA 0.143 56.227 56.287 -0.339 0.000 0.941 100 K CB -0.003 32.372 32.500 -0.208 0.000 1.023 100 K HN 0.329 8.665 8.250 0.144 0.000 0.477 101 I N 7.647 128.031 120.570 -0.310 0.000 2.421 101 I HA -0.110 4.009 4.170 -0.084 0.000 0.291 101 I C -0.688 175.342 176.117 -0.145 0.000 1.089 101 I CA 0.208 61.417 61.300 -0.152 0.000 1.354 101 I CB -0.187 37.754 38.000 -0.097 0.000 1.413 101 I HN 0.583 8.386 8.210 -0.497 0.109 0.513 102 I N 9.042 129.561 120.570 -0.085 0.000 2.256 102 I HA -0.033 4.091 4.170 -0.077 0.000 0.294 102 I C -0.132 175.966 176.117 -0.032 0.000 1.127 102 I CA -1.732 59.531 61.300 -0.060 0.000 1.247 102 I CB -2.461 35.515 38.000 -0.041 0.000 1.460 102 I HN 0.377 8.549 8.210 -0.065 0.000 0.511 103 D N 6.092 126.475 120.400 -0.028 0.000 10.873 103 D HA -0.279 4.364 4.640 0.005 0.000 0.355 103 D C -0.360 175.950 176.300 0.016 0.000 3.125 103 D CA 0.747 54.748 54.000 0.002 0.000 2.637 103 D CB 1.513 42.319 40.800 0.010 0.000 1.188 103 D HN -0.105 8.238 8.370 -0.045 0.000 0.939 104 V N 1.548 121.492 119.914 0.050 0.000 3.573 104 V HA -0.164 3.972 4.120 0.026 0.000 0.270 104 V C -0.394 175.750 176.094 0.083 0.000 1.221 104 V CA 1.350 63.684 62.300 0.058 0.000 1.163 104 V CB 0.021 31.886 31.823 0.070 0.000 0.847 104 V HN 0.190 8.422 8.190 0.069 0.000 0.468 105 S N -3.305 112.442 115.700 0.077 0.000 3.490 105 S HA -0.385 4.115 4.470 0.050 0.000 0.301 105 S C -1.594 173.087 174.600 0.135 0.000 1.233 105 S CA 1.749 59.995 58.200 0.076 0.000 0.914 105 S CB -2.098 61.136 63.200 0.056 0.000 1.047 105 S HN -0.146 8.278 8.310 0.058 -0.080 0.602 106 Y N 0.846 121.142 120.300 -0.006 0.000 2.813 106 Y HA 0.166 4.714 4.550 -0.003 0.000 0.378 106 Y C -0.393 175.504 175.900 -0.005 0.000 1.023 106 Y CA -2.131 55.967 58.100 -0.005 0.000 1.567 106 Y CB -0.315 38.142 38.460 -0.004 0.000 1.492 106 Y HN -0.812 7.746 8.280 0.194 -0.161 0.533 107 V N -1.936 117.912 119.914 -0.110 0.000 3.125 107 V HA 0.127 4.099 4.120 -0.246 0.000 0.249 107 V C 0.486 176.473 176.094 -0.179 0.000 1.113 107 V CA 0.206 62.404 62.300 -0.171 0.000 1.106 107 V CB 1.223 32.999 31.823 -0.079 0.000 0.768 107 V HN -0.585 7.524 8.190 -0.015 0.072 0.468 108 D N -3.891 116.442 120.400 -0.112 0.000 2.808 108 D HA -0.435 4.192 4.640 -0.021 0.000 0.195 108 D C -0.002 176.268 176.300 -0.050 0.000 1.057 108 D CA 2.068 56.027 54.000 -0.069 0.000 1.026 108 D CB -1.553 39.184 40.800 -0.105 0.000 1.115 108 D HN 0.350 8.682 8.370 -0.064 0.000 0.421 109 E N -1.369 118.797 120.200 -0.057 0.000 2.046 109 E HA -0.068 4.260 4.350 -0.037 0.000 0.190 109 E C 0.144 176.730 176.600 -0.024 0.000 0.982 109 E CA 1.548 57.924 56.400 -0.039 0.000 0.800 109 E CB 0.285 29.959 29.700 -0.042 0.000 0.756 109 E HN -0.022 8.149 8.360 -0.073 0.145 0.449 110 T N -2.071 112.471 114.554 -0.020 0.000 3.005 110 T HA 0.059 4.403 4.350 -0.009 0.000 0.323 110 T C 0.582 175.281 174.700 -0.003 0.000 1.131 110 T CA -1.159 60.935 62.100 -0.010 0.000 0.977 110 T CB -0.869 67.994 68.868 -0.008 0.000 1.055 110 T HN -0.498 7.726 8.240 -0.026 0.000 0.562 111 G N 7.129 115.929 108.800 -0.001 0.000 2.629 111 G HA2 -0.528 3.435 3.960 0.005 0.000 0.313 111 G HA3 -0.528 3.436 3.960 0.007 0.000 0.313 111 G C -1.189 173.719 174.900 0.012 0.000 1.217 111 G CA 1.378 46.482 45.100 0.006 0.000 0.994 111 G HN -0.049 8.239 8.290 -0.003 0.000 0.549 112 K N -1.110 119.302 120.400 0.019 0.000 3.156 112 K HA 0.012 4.357 4.320 0.041 0.000 0.253 112 K C -1.772 174.847 176.600 0.033 0.000 2.437 112 K CA 0.524 56.830 56.287 0.032 0.000 1.524 112 K CB 1.085 33.604 32.500 0.032 0.000 2.703 112 K HN -0.093 8.167 8.250 0.016 0.000 0.495 113 D N 2.121 122.536 120.400 0.024 0.000 2.443 113 D HA 0.272 4.927 4.640 0.025 0.000 0.221 113 D C -0.339 175.971 176.300 0.016 0.000 1.097 113 D CA 0.564 54.577 54.000 0.021 0.000 0.865 113 D CB -0.004 40.807 40.800 0.018 0.000 1.034 113 D HN 0.167 8.549 8.370 0.021 0.000 0.511 114 L N 1.314 122.546 121.223 0.016 0.000 2.701 114 L HA 0.130 4.477 4.340 0.011 0.000 0.238 114 L C -0.225 176.652 176.870 0.011 0.000 1.106 114 L CA -0.206 54.641 54.840 0.012 0.000 0.898 114 L CB 0.820 42.886 42.059 0.011 0.000 1.188 114 L HN 0.173 8.414 8.230 0.019 0.000 0.508 115 L N 1.186 122.416 121.223 0.013 0.000 2.453 115 L HA 0.101 4.447 4.340 0.010 0.000 0.272 115 L C -1.066 175.810 176.870 0.010 0.000 1.182 115 L CA -1.519 53.328 54.840 0.012 0.000 0.858 115 L CB 0.054 42.121 42.059 0.014 0.000 1.120 115 L HN -0.592 7.647 8.230 0.015 0.000 0.474 116 P HA 0.072 4.496 4.420 0.007 0.000 0.272 116 P C -1.226 176.079 177.300 0.009 0.000 1.248 116 P CA -0.560 62.544 63.100 0.008 0.000 0.799 116 P CB 0.330 32.035 31.700 0.008 0.000 0.997 117 V N -2.522 117.397 119.914 0.008 0.000 3.214 117 V HA 0.039 4.164 4.120 0.008 0.000 0.306 117 V C -0.928 175.170 176.094 0.007 0.000 1.078 117 V CA -0.057 62.247 62.300 0.007 0.000 1.077 117 V CB 0.876 32.702 31.823 0.006 0.000 1.121 117 V HN -0.230 7.964 8.190 0.007 0.000 0.468 118 V N -1.082 118.836 119.914 0.007 0.000 2.439 118 V HA 0.326 4.450 4.120 0.006 0.000 0.277 118 V C -1.113 174.984 176.094 0.004 0.000 1.008 118 V CA -0.700 61.603 62.300 0.006 0.000 0.846 118 V CB 0.615 32.442 31.823 0.008 0.000 1.031 118 V HN -0.076 8.118 8.190 0.007 0.000 0.441 119 E N 6.362 126.564 120.200 0.003 0.000 2.187 119 E HA 0.156 4.507 4.350 0.001 0.000 0.268 119 E C -0.933 175.666 176.600 -0.000 0.000 0.896 119 E CA -1.222 55.179 56.400 0.001 0.000 0.766 119 E CB 1.623 31.324 29.700 0.001 0.000 1.142 119 E HN 0.041 8.403 8.360 0.003 0.000 0.408 120 I N 3.715 124.284 120.570 -0.002 0.000 2.576 120 I HA -0.025 4.143 4.170 -0.004 0.000 0.288 120 I C 0.392 176.507 176.117 -0.004 0.000 1.126 120 I CA -0.254 61.044 61.300 -0.004 0.000 1.362 120 I CB -1.470 36.526 38.000 -0.005 0.000 1.419 120 I HN 0.273 8.482 8.210 -0.002 0.000 0.533 121 I N 5.370 125.938 120.570 -0.004 0.000 3.501 121 I HA 0.389 4.557 4.170 -0.003 0.000 0.297 121 I C -0.176 175.938 176.117 -0.005 0.000 1.199 121 I CA -0.827 60.471 61.300 -0.003 0.000 0.987 121 I CB 1.417 39.416 38.000 -0.002 0.000 1.365 121 I HN -0.086 8.122 8.210 -0.003 0.000 0.574 122 N N -1.227 117.470 118.700 -0.005 0.000 5.393 122 N HA -0.292 4.446 4.740 -0.005 0.000 0.330 122 N C -1.226 174.280 175.510 -0.007 0.000 0.915 122 N CA 0.876 53.923 53.050 -0.006 0.000 1.070 122 N CB -0.802 37.681 38.487 -0.008 0.000 0.848 122 N HN 0.606 8.984 8.380 -0.003 0.000 0.486 123 S N -0.125 115.569 115.700 -0.009 0.000 3.423 123 S HA -0.290 4.172 4.470 -0.013 0.000 0.847 123 S C -0.994 173.601 174.600 -0.008 0.000 1.172 123 S CA 0.868 59.062 58.200 -0.011 0.000 0.998 123 S CB -0.018 63.174 63.200 -0.013 0.000 0.656 123 S HN 0.453 8.757 8.310 -0.009 0.000 0.293 124 E N -2.643 117.552 120.200 -0.008 0.000 3.065 124 E HA -0.351 3.996 4.350 -0.005 0.000 0.277 124 E C -1.006 175.592 176.600 -0.002 0.000 1.008 124 E CA 1.326 57.723 56.400 -0.006 0.000 0.864 124 E CB -0.802 28.894 29.700 -0.007 0.000 1.439 124 E HN 0.329 8.683 8.360 -0.010 0.000 0.445 125 A N -1.799 121.021 122.820 -0.001 0.000 2.238 125 A HA -0.100 4.222 4.320 0.004 0.000 0.208 125 A C -0.622 176.966 177.584 0.007 0.000 1.177 125 A CA 0.773 52.812 52.037 0.003 0.000 0.804 125 A CB 0.100 19.100 19.000 0.001 0.000 0.823 125 A HN -0.267 7.796 8.150 -0.003 0.085 0.482 126 A N -0.185 122.638 122.820 0.006 0.000 2.702 126 A HA 0.313 4.644 4.320 0.017 0.000 0.305 126 A C -0.135 177.456 177.584 0.012 0.000 1.213 126 A CA 0.081 52.125 52.037 0.011 0.000 0.745 126 A CB 0.189 19.193 19.000 0.007 0.000 1.161 126 A HN -0.432 7.647 8.150 0.002 0.073 0.445 127 V N 2.365 122.289 119.914 0.017 0.000 3.151 127 V HA 0.132 4.256 4.120 0.007 0.000 0.241 127 V C 0.956 177.065 176.094 0.025 0.000 1.173 127 V CA 0.227 62.533 62.300 0.011 0.000 1.154 127 V CB 0.358 32.177 31.823 -0.007 0.000 0.898 127 V HN 0.037 8.242 8.190 0.025 0.000 0.473 128 L N -1.433 119.825 121.223 0.057 0.000 3.417 128 L HA -0.342 4.082 4.340 0.139 0.000 0.368 128 L C -1.118 175.844 176.870 0.154 0.000 0.810 128 L CA 1.429 56.334 54.840 0.108 0.000 3.108 128 L CB -1.136 40.966 42.059 0.072 0.000 0.687 128 L HN -0.172 8.095 8.230 0.062 0.000 0.756 129 E N 1.298 121.519 120.200 0.036 0.000 2.868 129 E HA -0.174 4.213 4.350 0.062 0.000 0.246 129 E C -0.899 175.594 176.600 -0.179 0.000 0.962 129 E CA 1.403 57.800 56.400 -0.006 0.000 0.955 129 E CB -0.114 29.572 29.700 -0.023 0.000 0.903 129 E HN -0.368 7.887 8.360 0.016 0.115 0.524 130 H N 4.832 123.891 119.070 -0.018 0.000 2.996 130 H HA 0.201 4.599 4.556 -0.263 0.000 0.368 130 H C -1.466 173.830 175.328 -0.053 0.000 1.185 130 H CA -0.412 55.569 56.048 -0.112 0.000 1.160 130 H CB 2.233 31.968 29.762 -0.045 0.000 1.820 130 H HN 0.101 8.469 8.280 0.147 0.000 0.547 131 H N 1.748 120.890 119.070 0.121 0.000 3.240 131 H HA 0.347 4.867 4.556 -0.060 0.000 0.326 131 H C -1.624 173.738 175.328 0.056 0.000 1.015 131 H CA -0.674 55.385 56.048 0.017 0.000 1.504 131 H CB -0.499 29.260 29.762 -0.006 0.000 1.754 131 H HN 0.038 8.049 8.280 -0.448 0.000 0.505 132 H N 3.358 122.544 119.070 0.193 0.000 2.610 132 H HA 0.089 4.739 4.556 0.156 0.000 0.336 132 H C -0.842 174.610 175.328 0.206 0.000 1.087 132 H CA -0.611 55.534 56.048 0.161 0.000 1.405 132 H CB 0.765 30.581 29.762 0.090 0.000 1.460 132 H HN 0.092 8.270 8.280 -0.170 0.000 0.538 133 H N 3.296 122.491 119.070 0.209 0.000 2.517 133 H HA 0.040 4.680 4.556 0.140 0.000 0.317 133 H C -0.251 175.203 175.328 0.210 0.000 1.080 133 H CA -0.376 55.775 56.048 0.172 0.000 1.301 133 H CB 1.047 30.891 29.762 0.137 0.000 1.425 133 H HN 0.212 8.714 8.280 0.370 0.000 0.471 134 H N 6.400 125.348 119.070 -0.202 0.000 2.289 134 H HA -0.308 4.281 4.556 0.055 0.000 0.296 134 H C 0.186 175.537 175.328 0.039 0.000 1.091 134 H CA 1.886 57.901 56.048 -0.055 0.000 1.274 134 H CB 0.429 30.129 29.762 -0.103 0.000 1.364 134 H HN 0.482 8.616 8.280 -0.244 0.000 0.490 135 H N 0.000 119.122 119.070 0.086 0.000 2.539 135 H HA 0.000 4.620 4.556 0.106 0.000 0.296 135 H CA 0.000 56.167 56.048 0.198 0.000 1.023 135 H CB 0.000 29.903 29.762 0.235 0.000 1.292 135 H HN 0.000 8.275 8.280 -0.009 0.000 0.496