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 2k0a_1_A DATA FIRST_RESID -1 DATA SEQUENCE GGSSRHQFDL IMCLKQPGVQ TGLLCEKCDG KCPICDSYVR PKRKVRVCEN DATA SEQUENCE CSFGKQAKNC IICNLNVGVN DAFYCWECCR LGKDKDGCPR ILNLGSNRLD DATA SEQUENCE RHFEKKKKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.981 3.960 0.036 0.000 0.244 -1 G C 0.000 174.925 174.900 0.042 0.000 0.946 -1 G CA 0.000 45.121 45.100 0.036 0.000 0.502 0 G N 3.780 112.625 108.800 0.076 0.000 2.512 0 G HA2 -0.227 3.827 3.960 0.156 0.000 0.254 0 G HA3 -0.227 3.758 3.960 0.040 0.000 0.254 0 G C 0.420 175.350 174.900 0.051 0.000 1.199 0 G CA -0.528 44.622 45.100 0.083 0.000 0.941 0 G HN 0.122 8.464 8.290 0.086 0.000 0.569 1 S N -0.276 115.441 115.700 0.029 0.000 3.614 1 S HA -0.271 4.208 4.470 0.015 0.000 0.360 1 S C -0.718 173.902 174.600 0.033 0.000 1.023 1 S CA 1.719 59.932 58.200 0.022 0.000 1.114 1 S CB -1.352 61.856 63.200 0.013 0.000 0.907 1 S HN 0.497 8.814 8.310 0.011 0.000 0.470 2 S N -0.542 115.189 115.700 0.053 0.000 4.438 2 S HA 0.001 4.494 4.470 0.039 0.000 0.233 2 S C 0.104 174.748 174.600 0.073 0.000 1.080 2 S CA -0.052 58.180 58.200 0.053 0.000 1.101 2 S CB 0.295 63.523 63.200 0.047 0.000 1.989 2 S HN -0.091 8.254 8.310 0.067 0.006 0.546 3 R N 2.034 122.580 120.500 0.077 0.000 4.609 3 R HA 0.094 4.480 4.340 0.076 0.000 0.235 3 R C -0.904 175.483 176.300 0.145 0.000 1.836 3 R CA 0.336 56.486 56.100 0.082 0.000 1.564 3 R CB -1.418 28.908 30.300 0.044 0.000 1.382 3 R HN 0.237 8.545 8.270 0.065 0.000 0.776 4 H N -0.496 118.599 119.070 0.042 0.000 3.233 4 H HA 0.151 4.745 4.556 0.063 0.000 0.232 4 H C -0.611 174.765 175.328 0.080 0.000 1.322 4 H CA -0.354 55.727 56.048 0.054 0.000 1.043 4 H CB 0.445 30.227 29.762 0.034 0.000 2.572 4 H HN -0.328 7.962 8.280 0.181 0.099 0.597 5 Q N 0.692 120.600 119.800 0.180 0.000 2.212 5 Q HA -0.156 4.224 4.340 0.068 0.000 0.199 5 Q C 1.059 177.188 176.000 0.215 0.000 0.950 5 Q CA 1.618 57.493 55.803 0.119 0.000 0.863 5 Q CB 0.894 29.679 28.738 0.078 0.000 0.944 5 Q HN 0.420 8.794 8.270 0.175 0.000 0.465 6 F N -2.213 117.769 119.950 0.052 0.000 2.558 6 F HA -0.440 4.127 4.527 0.068 0.000 0.554 6 F C -1.598 174.220 175.800 0.031 0.000 0.517 6 F CA 1.182 59.211 58.000 0.048 0.000 1.084 6 F CB -0.855 38.164 39.000 0.030 0.000 1.821 6 F HN -0.301 8.158 8.300 0.266 0.000 0.262 7 D N -3.666 116.696 120.400 -0.062 0.000 2.800 7 D HA -0.292 4.308 4.640 -0.068 0.000 0.232 7 D C 0.616 176.748 176.300 -0.279 0.000 1.137 7 D CA 1.138 55.049 54.000 -0.147 0.000 0.718 7 D CB -1.053 39.666 40.800 -0.135 0.000 1.084 7 D HN -0.114 8.134 8.370 0.064 0.161 0.432 8 L N -6.108 114.965 121.223 -0.252 0.000 2.858 8 L HA 0.148 4.260 4.340 -0.380 0.000 0.243 8 L C -1.122 175.700 176.870 -0.081 0.000 1.416 8 L CA -0.754 53.960 54.840 -0.209 0.000 1.182 8 L CB -3.026 39.067 42.059 0.057 0.000 1.564 8 L HN -0.346 7.812 8.230 -0.098 0.013 0.436 9 I N 4.380 124.893 120.570 -0.094 0.000 2.705 9 I HA -0.252 3.899 4.170 -0.032 0.000 0.291 9 I C -1.153 174.942 176.117 -0.038 0.000 1.146 9 I CA 1.041 62.310 61.300 -0.051 0.000 1.383 9 I CB -1.481 36.489 38.000 -0.051 0.000 1.454 9 I HN 0.338 8.369 8.210 -0.136 0.098 0.581 10 M N 4.648 124.240 119.600 -0.015 0.000 2.644 10 M HA 0.707 5.354 4.480 -0.011 -0.173 0.316 10 M C -0.240 176.059 176.300 -0.002 0.000 1.200 10 M CA -1.673 53.626 55.300 -0.002 0.000 0.944 10 M CB 2.503 35.118 32.600 0.024 0.000 1.691 10 M HN -0.391 7.895 8.290 -0.008 0.000 0.471 11 C N 1.691 120.989 119.300 -0.003 0.000 2.398 11 C HA -0.226 4.227 4.460 -0.012 0.000 0.276 11 C C 0.872 175.859 174.990 -0.006 0.000 1.222 11 C CA 2.491 61.503 59.018 -0.009 0.000 1.746 11 C CB -0.428 27.302 27.740 -0.017 0.000 2.039 11 C HN 0.469 8.697 8.230 -0.003 0.000 0.470 12 L N -2.560 118.665 121.223 0.003 0.000 3.678 12 L HA -0.386 3.982 4.340 0.011 -0.021 0.425 12 L C -1.303 175.563 176.870 -0.006 0.000 1.240 12 L CA 0.765 55.607 54.840 0.003 0.000 0.876 12 L CB -1.243 40.817 42.059 0.001 0.000 1.766 12 L HN 0.352 8.497 8.230 0.012 0.092 0.917 13 K N -3.772 116.621 120.400 -0.012 0.000 2.762 13 K HA -0.031 4.283 4.320 -0.011 0.000 0.292 13 K C -0.751 175.839 176.600 -0.016 0.000 1.008 13 K CA -0.982 55.295 56.287 -0.016 0.000 1.142 13 K CB 1.110 33.595 32.500 -0.025 0.000 1.490 13 K HN -0.554 7.688 8.250 -0.014 0.000 0.581 14 Q N 0.982 120.770 119.800 -0.019 0.000 2.337 14 Q HA 0.309 4.642 4.340 -0.013 0.000 0.255 14 Q C -2.277 173.706 176.000 -0.028 0.000 0.997 14 Q CA -2.722 53.071 55.803 -0.016 0.000 0.925 14 Q CB -0.147 28.588 28.738 -0.005 0.000 1.212 14 Q HN 0.356 8.614 8.270 -0.019 0.000 0.436 15 P HA -0.198 4.313 4.420 -0.035 -0.112 0.268 15 P C -0.779 176.503 177.300 -0.029 0.000 1.204 15 P CA 0.121 63.208 63.100 -0.022 0.000 0.768 15 P CB 0.689 32.393 31.700 0.007 0.000 0.842 16 G N 1.775 110.546 108.800 -0.048 0.000 2.882 16 G HA2 0.296 4.243 3.960 -0.020 0.000 0.164 16 G HA3 0.296 4.221 3.960 -0.057 0.000 0.164 16 G C -0.479 174.405 174.900 -0.026 0.000 1.429 16 G CA -0.871 44.206 45.100 -0.038 0.000 1.059 16 G HN 0.397 8.526 8.290 -0.065 0.122 0.581 17 V N -5.432 114.469 119.914 -0.022 0.000 3.125 17 V HA 0.091 4.201 4.120 -0.018 0.000 0.249 17 V C 0.155 176.231 176.094 -0.030 0.000 1.113 17 V CA 1.098 63.388 62.300 -0.018 0.000 1.106 17 V CB 0.559 32.380 31.823 -0.004 0.000 0.768 17 V HN -0.165 8.013 8.190 -0.020 0.000 0.468 18 Q N 1.900 121.678 119.800 -0.037 0.000 2.289 18 Q HA -0.085 4.234 4.340 -0.035 0.000 0.273 18 Q C -0.529 175.436 176.000 -0.059 0.000 1.029 18 Q CA 0.074 55.851 55.803 -0.044 0.000 0.896 18 Q CB 0.127 28.837 28.738 -0.046 0.000 1.182 18 Q HN -0.082 8.165 8.270 -0.039 0.000 0.385 19 T N 5.290 119.805 114.554 -0.065 0.000 2.897 19 T HA 0.130 4.538 4.350 -0.101 -0.119 0.294 19 T C 0.218 174.863 174.700 -0.092 0.000 1.004 19 T CA -0.301 61.744 62.100 -0.093 0.000 1.106 19 T CB 0.956 69.759 68.868 -0.109 0.000 0.949 19 T HN 0.110 8.318 8.240 -0.054 0.000 0.520 20 G N 3.502 112.232 108.800 -0.116 0.000 2.356 20 G HA2 0.086 3.998 3.960 -0.078 0.000 0.273 20 G HA3 0.086 3.974 3.960 -0.119 0.000 0.273 20 G C -2.113 172.734 174.900 -0.088 0.000 1.213 20 G CA -0.168 44.871 45.100 -0.102 0.000 0.955 20 G HN 0.725 8.815 8.290 -0.145 0.113 0.454 21 L N 5.874 127.063 121.223 -0.056 0.000 2.334 21 L HA 0.147 4.587 4.340 -0.033 -0.119 0.277 21 L C -0.975 175.881 176.870 -0.024 0.000 1.075 21 L CA -0.560 54.260 54.840 -0.034 0.000 0.804 21 L CB 1.567 43.613 42.059 -0.021 0.000 1.174 21 L HN 0.375 8.574 8.230 -0.051 0.000 0.438 22 L N -0.195 121.021 121.223 -0.011 0.000 2.329 22 L HA 0.446 4.782 4.340 -0.005 0.000 0.279 22 L C 0.119 176.993 176.870 0.006 0.000 1.014 22 L CA -1.991 52.847 54.840 -0.004 0.000 0.814 22 L CB 2.342 44.398 42.059 -0.005 0.000 1.257 22 L HN 0.845 8.942 8.230 -0.005 0.130 0.424 23 C N 3.116 122.423 119.300 0.012 0.000 2.657 23 C HA 0.175 4.725 4.460 0.015 -0.080 0.404 23 C C 1.680 176.685 174.990 0.026 0.000 1.291 23 C CA -1.635 57.394 59.018 0.018 0.000 2.218 23 C CB 1.651 29.404 27.740 0.021 0.000 2.687 23 C HN 0.461 8.698 8.230 0.012 0.000 0.634 24 E N 3.225 123.442 120.200 0.028 0.000 2.219 24 E HA -0.423 3.946 4.350 0.032 0.000 0.198 24 E C 2.057 178.690 176.600 0.055 0.000 0.998 24 E CA 3.351 59.772 56.400 0.036 0.000 0.818 24 E CB -0.464 29.256 29.700 0.033 0.000 0.741 24 E HN 0.760 9.134 8.360 0.024 0.000 0.477 25 K N -1.395 119.038 120.400 0.054 0.000 2.288 25 K HA -0.137 4.229 4.320 0.076 0.000 0.201 25 K C 0.492 177.148 176.600 0.093 0.000 1.048 25 K CA 1.948 58.277 56.287 0.070 0.000 0.956 25 K CB -0.096 32.438 32.500 0.058 0.000 0.746 25 K HN -0.287 7.946 8.250 0.043 0.043 0.461 26 C N -2.895 116.450 119.300 0.075 0.000 2.994 26 C HA 0.272 4.808 4.460 0.126 0.000 0.284 26 C C -1.372 173.639 174.990 0.034 0.000 1.404 26 C CA -2.021 57.046 59.018 0.080 0.000 1.775 26 C CB -0.925 26.851 27.740 0.059 0.000 2.458 26 C HN -0.045 8.049 8.230 0.055 0.168 0.593 27 D N 1.626 122.045 120.400 0.032 0.000 2.417 27 D HA -0.138 4.478 4.640 -0.039 0.000 0.250 27 D C 0.826 177.027 176.300 -0.165 0.000 1.166 27 D CA 1.857 55.840 54.000 -0.028 0.000 0.881 27 D CB 0.792 41.596 40.800 0.007 0.000 1.164 27 D HN -0.773 7.431 8.370 0.062 0.203 0.467 28 G N 4.754 113.383 108.800 -0.285 0.000 2.258 28 G HA2 -0.444 3.272 3.960 -0.406 0.000 0.233 28 G HA3 -0.444 2.964 3.960 -0.919 0.000 0.233 28 G C -0.473 173.957 174.900 -0.782 0.000 1.006 28 G CA 0.127 44.856 45.100 -0.618 0.000 0.620 28 G HN 0.326 8.513 8.290 -0.171 0.000 0.511 29 K N 0.528 120.624 120.400 -0.507 0.000 2.368 29 K HA 0.059 4.232 4.320 -0.246 0.000 0.282 29 K C -0.763 175.784 176.600 -0.089 0.000 1.035 29 K CA -0.048 56.111 56.287 -0.213 0.000 0.973 29 K CB 0.659 33.173 32.500 0.024 0.000 0.957 29 K HN -0.661 7.293 8.250 -0.338 0.093 0.474 30 C N 7.082 126.369 119.300 -0.022 0.000 2.482 30 C HA 0.479 4.947 4.460 0.013 0.000 0.378 30 C C -0.048 174.991 174.990 0.082 0.000 1.284 30 C CA -2.984 56.055 59.018 0.034 0.000 1.826 30 C CB -0.567 27.212 27.740 0.066 0.000 2.473 30 C HN 0.552 8.780 8.230 -0.004 0.000 0.562 31 P HA -0.185 4.294 4.420 0.098 0.000 0.217 31 P C -0.353 177.057 177.300 0.183 0.000 1.148 31 P CA 1.834 64.992 63.100 0.097 0.000 0.828 31 P CB 0.142 31.860 31.700 0.030 0.000 0.783 32 I N -8.060 112.629 120.570 0.197 0.000 2.500 32 I HA -0.180 4.117 4.170 0.212 0.000 0.252 32 I C 0.879 177.137 176.117 0.234 0.000 1.142 32 I CA 0.937 62.364 61.300 0.211 0.000 1.451 32 I CB -0.039 38.070 38.000 0.181 0.000 1.093 32 I HN -0.346 7.952 8.210 0.187 0.024 0.430 33 C N -7.854 111.528 119.300 0.137 0.000 3.721 33 C HA 0.191 4.500 4.460 -0.252 0.000 0.562 33 C C -1.014 173.840 174.990 -0.227 0.000 1.399 33 C CA -0.633 58.316 59.018 -0.115 0.000 2.478 33 C CB 2.832 30.504 27.740 -0.113 0.000 3.668 33 C HN -0.570 7.738 8.230 0.131 0.000 0.565 34 D N 2.127 122.535 120.400 0.014 0.000 4.044 34 D HA -0.299 4.517 4.640 0.108 -0.112 0.242 34 D C -1.365 174.968 176.300 0.054 0.000 1.076 34 D CA 1.368 55.415 54.000 0.079 0.000 1.171 34 D CB -0.912 40.000 40.800 0.186 0.000 0.866 34 D HN -0.008 8.309 8.370 0.064 0.091 0.413 35 S N 2.432 118.199 115.700 0.111 0.000 3.078 35 S HA 0.005 4.552 4.470 0.129 0.000 0.248 35 S C -0.740 173.992 174.600 0.221 0.000 0.857 35 S CA -0.360 57.915 58.200 0.126 0.000 1.139 35 S CB 0.583 63.804 63.200 0.034 0.000 1.186 35 S HN 0.048 8.418 8.310 0.100 0.000 0.567 36 Y N -0.622 119.688 120.300 0.016 0.000 2.973 36 Y HA -0.359 4.385 4.550 0.019 -0.183 0.210 36 Y C -0.768 175.143 175.900 0.018 0.000 1.191 36 Y CA 1.277 59.387 58.100 0.017 0.000 0.991 36 Y CB -2.139 36.328 38.460 0.011 0.000 1.231 36 Y HN -0.065 8.420 8.280 0.341 0.000 0.504 37 V N -2.092 117.883 119.914 0.101 0.000 3.019 37 V HA 0.205 4.380 4.120 0.092 0.000 0.317 37 V C -1.262 174.873 176.094 0.068 0.000 1.094 37 V CA -2.554 59.801 62.300 0.091 0.000 1.000 37 V CB 2.612 34.499 31.823 0.108 0.000 1.060 37 V HN -0.419 7.813 8.190 0.072 0.002 0.443 38 R N 2.938 123.481 120.500 0.072 0.000 2.481 38 R HA -0.044 4.294 4.340 -0.004 0.000 0.291 38 R C -1.920 174.442 176.300 0.103 0.000 0.934 38 R CA -0.643 55.486 56.100 0.049 0.000 1.116 38 R CB -1.280 29.035 30.300 0.026 0.000 0.895 38 R HN 0.334 8.648 8.270 0.073 0.000 0.410 39 P HA -0.029 4.586 4.420 0.183 -0.085 0.337 39 P C -0.491 176.948 177.300 0.231 0.000 1.340 39 P CA -0.681 62.498 63.100 0.132 0.000 0.764 39 P CB 0.945 32.619 31.700 -0.044 0.000 1.718 40 K N -4.459 116.151 120.400 0.351 0.000 2.623 40 K HA -0.030 4.441 4.320 0.251 0.000 0.162 40 K C -1.081 175.734 176.600 0.359 0.000 2.231 40 K CA 0.373 56.854 56.287 0.324 0.000 1.364 40 K CB 1.713 34.407 32.500 0.323 0.000 2.500 40 K HN 0.056 8.614 8.250 0.514 0.000 0.525 41 R N 0.370 121.081 120.500 0.352 0.000 2.566 41 R HA 0.170 4.560 4.340 0.083 0.000 0.271 41 R C -2.090 174.094 176.300 -0.193 0.000 1.071 41 R CA -1.324 54.852 56.100 0.127 0.000 0.915 41 R CB 2.838 33.241 30.300 0.172 0.000 1.228 41 R HN -0.584 7.919 8.270 0.389 0.000 0.449 42 K N 5.959 125.986 120.400 -0.621 0.000 2.451 42 K HA 0.045 3.822 4.320 -1.242 -0.202 0.280 42 K C 0.270 176.618 176.600 -0.420 0.000 1.020 42 K CA 1.063 56.855 56.287 -0.825 0.000 1.008 42 K CB 0.168 32.242 32.500 -0.710 0.000 0.917 42 K HN 0.390 8.338 8.250 -0.504 0.000 0.478 43 V N 0.882 120.459 119.914 -0.562 0.000 2.572 43 V HA -0.005 3.809 4.120 -0.511 0.000 0.291 43 V C -1.067 174.905 176.094 -0.203 0.000 1.039 43 V CA 0.038 62.003 62.300 -0.557 0.000 1.055 43 V CB 0.501 31.854 31.823 -0.783 0.000 0.969 43 V HN 0.861 8.574 8.190 -0.609 0.112 0.482 44 R N 6.079 126.562 120.500 -0.027 0.000 2.295 44 R HA 0.295 4.593 4.340 -0.070 0.000 0.324 44 R C -0.180 176.109 176.300 -0.018 0.000 0.968 44 R CA -1.568 54.515 56.100 -0.028 0.000 0.837 44 R CB 0.908 31.209 30.300 0.001 0.000 1.133 44 R HN -0.104 8.241 8.270 0.125 0.000 0.450 45 V N -0.818 119.063 119.914 -0.054 0.000 2.649 45 V HA 0.215 4.312 4.120 -0.039 0.000 0.292 45 V C 0.095 176.140 176.094 -0.083 0.000 1.055 45 V CA -1.219 61.044 62.300 -0.061 0.000 1.023 45 V CB 0.855 32.632 31.823 -0.077 0.000 0.992 45 V HN -0.175 7.974 8.190 -0.068 0.000 0.480 46 C N 3.695 122.942 119.300 -0.090 0.000 2.679 46 C HA 0.123 4.648 4.460 -0.092 -0.121 0.417 46 C C 1.638 176.484 174.990 -0.240 0.000 1.302 46 C CA -0.880 58.064 59.018 -0.123 0.000 1.973 46 C CB 0.589 28.268 27.740 -0.102 0.000 2.715 46 C HN 0.366 8.555 8.230 -0.069 0.000 0.628 47 E N 4.191 124.221 120.200 -0.284 0.000 2.171 47 E HA -0.508 3.581 4.350 -0.435 0.000 0.197 47 E C 1.967 177.761 176.600 -1.344 0.000 0.997 47 E CA 3.724 59.787 56.400 -0.561 0.000 0.810 47 E CB -0.185 29.358 29.700 -0.261 0.000 0.738 47 E HN -0.105 8.150 8.360 -0.176 0.000 0.467 48 N N -1.839 116.342 118.700 -0.865 0.000 2.137 48 N HA -0.271 3.945 4.740 -0.874 0.000 0.190 48 N C 1.208 176.428 175.510 -0.484 0.000 1.017 48 N CA 3.732 56.382 53.050 -0.666 0.000 0.859 48 N CB -0.324 38.065 38.487 -0.165 0.000 1.002 48 N HN 0.307 8.395 8.380 -0.454 0.019 0.428 49 C N -2.052 117.031 119.300 -0.363 0.000 2.485 49 C HA -0.040 4.337 4.460 -0.138 0.000 0.278 49 C C 2.474 177.338 174.990 -0.210 0.000 1.356 49 C CA 2.286 61.180 59.018 -0.207 0.000 1.747 49 C CB -1.378 26.282 27.740 -0.134 0.000 2.001 49 C HN -0.075 7.802 8.230 -0.359 0.138 0.501 50 S N 3.268 118.780 115.700 -0.313 0.000 2.355 50 S HA -0.208 4.195 4.470 -0.111 0.000 0.222 50 S C 0.870 175.421 174.600 -0.082 0.000 1.031 50 S CA 2.710 60.797 58.200 -0.188 0.000 0.993 50 S CB -0.036 63.055 63.200 -0.182 0.000 0.859 50 S HN -0.178 7.752 8.310 -0.444 0.113 0.453 51 F N -3.766 116.183 119.950 -0.003 0.000 2.713 51 F HA 0.335 4.860 4.527 -0.003 0.000 0.294 51 F C 0.237 176.036 175.800 -0.002 0.000 1.152 51 F CA -2.252 55.746 58.000 -0.003 0.000 1.385 51 F CB -1.309 37.690 39.000 -0.002 0.000 0.981 51 F HN -0.229 7.579 8.300 -0.821 0.000 0.514 52 G N -0.900 107.978 108.800 0.130 0.000 4.432 52 G HA2 0.217 4.292 3.960 0.192 0.000 0.294 52 G HA3 0.217 4.376 3.960 0.073 -0.156 0.294 52 G C -0.563 174.369 174.900 0.054 0.000 1.141 52 G CA -0.381 44.791 45.100 0.119 0.000 0.895 52 G HN -0.525 7.556 8.290 -0.005 0.206 0.548 53 K N -2.534 117.899 120.400 0.054 0.000 6.035 53 K HA -0.578 3.762 4.320 0.034 0.000 0.451 53 K C -0.102 176.505 176.600 0.011 0.000 0.399 53 K CA 2.969 59.275 56.287 0.031 0.000 1.899 53 K CB -1.736 30.782 32.500 0.029 0.000 0.814 53 K HN 0.397 8.694 8.250 0.079 0.000 0.694 54 Q N 0.944 120.744 119.800 -0.000 0.000 3.004 54 Q HA -0.050 4.286 4.340 -0.008 0.000 0.256 54 Q C -1.085 174.898 176.000 -0.027 0.000 1.387 54 Q CA -0.221 55.574 55.803 -0.013 0.000 0.962 54 Q CB -1.563 27.166 28.738 -0.016 0.000 1.676 54 Q HN 0.009 8.173 8.270 0.003 0.108 0.568 55 A N 2.544 125.351 122.820 -0.021 0.000 1.995 55 A HA 0.124 4.415 4.320 -0.048 0.000 0.200 55 A C 1.124 178.693 177.584 -0.025 0.000 1.566 55 A CA 1.353 53.372 52.037 -0.031 0.000 0.895 55 A CB 0.699 19.686 19.000 -0.022 0.000 1.046 55 A HN 0.232 8.320 8.150 -0.010 0.056 0.523 56 K N -1.977 118.414 120.400 -0.014 0.000 2.243 56 K HA -0.081 4.230 4.320 -0.016 0.000 0.201 56 K C -0.204 176.390 176.600 -0.010 0.000 1.051 56 K CA 1.556 57.836 56.287 -0.011 0.000 0.970 56 K CB 0.576 33.074 32.500 -0.004 0.000 0.755 56 K HN 0.069 8.314 8.250 -0.008 0.000 0.465 57 N N -0.860 117.835 118.700 -0.009 0.000 2.454 57 N HA -0.088 4.704 4.740 -0.003 -0.054 0.254 57 N C -0.604 174.900 175.510 -0.010 0.000 1.228 57 N CA 0.052 53.098 53.050 -0.006 0.000 0.900 57 N CB 0.445 38.930 38.487 -0.004 0.000 1.089 57 N HN -0.572 7.803 8.380 -0.008 0.000 0.449 58 C N 3.158 122.455 119.300 -0.005 0.000 2.465 58 C HA 0.054 4.720 4.460 -0.009 -0.212 0.402 58 C C 2.208 177.193 174.990 -0.009 0.000 1.448 58 C CA 0.893 59.908 59.018 -0.005 0.000 1.589 58 C CB -0.590 27.154 27.740 0.005 0.000 2.535 58 C HN 0.694 8.822 8.230 -0.000 0.101 0.600 59 I N 4.508 125.068 120.570 -0.017 0.000 2.617 59 I HA -0.172 3.986 4.170 -0.021 0.000 0.256 59 I C 1.144 177.256 176.117 -0.008 0.000 1.167 59 I CA 3.073 64.361 61.300 -0.020 0.000 1.469 59 I CB -0.224 37.755 38.000 -0.036 0.000 1.098 59 I HN 0.483 8.680 8.210 -0.021 0.000 0.436 60 I N -1.665 118.906 120.570 0.002 0.000 2.277 60 I HA -0.310 3.870 4.170 0.017 0.000 0.243 60 I C 0.034 176.160 176.117 0.015 0.000 1.094 60 I CA 2.844 64.154 61.300 0.017 0.000 1.393 60 I CB 0.601 38.624 38.000 0.037 0.000 1.078 60 I HN -0.642 7.547 8.210 0.000 0.021 0.417 61 C N -6.110 113.199 119.300 0.016 0.000 2.884 61 C HA 0.349 4.817 4.460 0.013 0.000 0.287 61 C C -0.074 174.921 174.990 0.007 0.000 1.310 61 C CA -2.907 56.120 59.018 0.016 0.000 1.725 61 C CB -0.584 27.172 27.740 0.027 0.000 2.060 61 C HN -0.618 7.622 8.230 0.016 0.000 0.618 62 N N 0.603 119.304 118.700 0.001 0.000 2.745 62 N HA -0.401 4.549 4.740 -0.005 -0.212 0.271 62 N C -1.635 173.875 175.510 0.000 0.000 0.960 62 N CA 1.204 54.252 53.050 -0.003 0.000 0.833 62 N CB -1.765 36.717 38.487 -0.007 0.000 0.919 62 N HN -0.095 8.212 8.380 0.000 0.074 0.566 63 L N -1.968 119.257 121.223 0.003 0.000 1.719 63 L HA 0.033 4.374 4.340 0.003 0.000 0.119 63 L C -0.564 176.310 176.870 0.006 0.000 1.421 63 L CA 0.801 55.644 54.840 0.005 0.000 1.093 63 L CB 1.231 43.294 42.059 0.007 0.000 2.237 63 L HN 0.084 8.315 8.230 0.004 0.001 0.465 64 N N 0.602 119.307 118.700 0.009 0.000 2.520 64 N HA -0.045 4.701 4.740 0.009 0.000 0.273 64 N C -0.902 174.613 175.510 0.008 0.000 1.155 64 N CA -0.279 52.777 53.050 0.010 0.000 0.967 64 N CB 0.830 39.326 38.487 0.015 0.000 1.092 64 N HN -0.233 8.154 8.380 0.011 0.000 0.457 65 V N 2.448 122.366 119.914 0.006 0.000 2.673 65 V HA -0.261 3.860 4.120 0.002 0.000 0.303 65 V C -0.272 175.825 176.094 0.005 0.000 1.046 65 V CA 1.220 63.522 62.300 0.004 0.000 1.126 65 V CB 1.121 32.947 31.823 0.004 0.000 0.934 65 V HN 0.269 8.463 8.190 0.007 0.000 0.487 66 G N 6.178 114.978 108.800 0.001 0.000 2.444 66 G HA2 0.063 4.122 3.960 0.005 0.000 0.268 66 G HA3 0.063 3.919 3.960 -0.005 0.101 0.268 66 G C -0.652 174.250 174.900 0.003 0.000 1.203 66 G CA -0.585 44.516 45.100 0.001 0.000 0.835 66 G HN 0.236 8.413 8.290 -0.002 0.112 0.543 67 V N -1.703 118.216 119.914 0.008 0.000 3.013 67 V HA 0.334 4.459 4.120 0.009 0.000 0.238 67 V C 0.090 176.193 176.094 0.015 0.000 1.161 67 V CA 0.618 62.925 62.300 0.011 0.000 1.170 67 V CB 1.647 33.478 31.823 0.013 0.000 0.917 67 V HN 0.464 8.540 8.190 0.009 0.120 0.478 68 N N 1.381 120.093 118.700 0.020 0.000 2.362 68 N HA 0.200 4.966 4.740 0.044 0.000 0.298 68 N C -1.454 174.082 175.510 0.042 0.000 1.048 68 N CA -1.273 51.800 53.050 0.039 0.000 0.858 68 N CB 2.123 40.635 38.487 0.041 0.000 1.218 68 N HN -0.354 8.036 8.380 0.016 0.000 0.488 69 D N 3.436 123.870 120.400 0.057 0.000 2.458 69 D HA -0.082 4.730 4.640 -0.043 -0.198 0.243 69 D C -0.497 175.839 176.300 0.061 0.000 1.146 69 D CA 1.257 55.257 54.000 -0.001 0.000 0.877 69 D CB 0.182 40.934 40.800 -0.080 0.000 1.176 69 D HN 0.292 8.707 8.370 0.076 0.000 0.461 70 A N 4.055 126.847 122.820 -0.047 0.000 2.371 70 A HA 0.094 4.472 4.320 0.096 0.000 0.257 70 A C -1.641 175.884 177.584 -0.099 0.000 1.089 70 A CA 0.194 52.218 52.037 -0.022 0.000 0.794 70 A CB 1.355 20.282 19.000 -0.123 0.000 1.029 70 A HN 0.816 8.903 8.150 -0.104 0.000 0.488 71 F N -0.455 119.383 119.950 -0.186 0.000 2.495 71 F HA 0.504 5.091 4.527 -0.193 -0.176 0.327 71 F C -0.502 175.210 175.800 -0.147 0.000 1.103 71 F CA -2.098 55.808 58.000 -0.157 0.000 0.949 71 F CB 3.160 42.128 39.000 -0.053 0.000 1.142 71 F HN -0.132 8.317 8.300 0.248 0.000 0.457 72 Y N 1.364 121.745 120.300 0.135 0.000 2.544 72 Y HA -0.045 4.550 4.550 0.076 0.000 0.330 72 Y C 0.502 176.486 175.900 0.139 0.000 1.136 72 Y CA 0.759 58.917 58.100 0.097 0.000 1.417 72 Y CB -0.789 37.700 38.460 0.048 0.000 1.229 72 Y HN 0.509 8.778 8.280 -0.018 0.000 0.532 73 C N 2.645 122.099 119.300 0.257 0.000 2.652 73 C HA 0.052 4.765 4.460 0.221 -0.120 0.412 73 C C 1.292 176.421 174.990 0.233 0.000 1.294 73 C CA -2.116 57.030 59.018 0.214 0.000 2.127 73 C CB 0.861 28.689 27.740 0.147 0.000 2.691 73 C HN -0.029 8.342 8.230 0.234 0.000 0.615 74 W N 5.163 126.507 121.300 0.075 0.000 2.325 74 W HA -0.449 4.249 4.660 0.064 0.000 0.299 74 W C 1.044 177.584 176.519 0.036 0.000 1.215 74 W CA 5.229 62.607 57.345 0.054 0.000 1.244 74 W CB 0.074 29.556 29.460 0.038 0.000 1.140 74 W HN 0.933 9.240 8.180 0.388 0.106 0.523 75 E N -2.304 117.883 120.200 -0.022 0.000 2.051 75 E HA -0.489 3.561 4.350 -0.500 0.000 0.192 75 E C 2.391 178.859 176.600 -0.221 0.000 0.991 75 E CA 3.244 59.512 56.400 -0.220 0.000 0.799 75 E CB -0.553 29.124 29.700 -0.039 0.000 0.748 75 E HN 0.169 8.635 8.360 0.198 0.013 0.449 76 C N -0.332 118.913 119.300 -0.092 0.000 2.440 76 C HA -0.198 4.206 4.460 -0.094 0.000 0.278 76 C C 2.410 177.315 174.990 -0.141 0.000 1.295 76 C CA 4.132 63.102 59.018 -0.079 0.000 1.738 76 C CB -1.749 26.003 27.740 0.020 0.000 1.987 76 C HN -0.423 7.799 8.230 -0.014 0.000 0.492 77 C N 0.374 119.587 119.300 -0.146 0.000 2.446 77 C HA -0.203 4.521 4.460 -0.177 -0.371 0.277 77 C C 2.151 176.989 174.990 -0.252 0.000 1.275 77 C CA 3.185 62.100 59.018 -0.171 0.000 1.727 77 C CB -1.509 26.191 27.740 -0.066 0.000 2.010 77 C HN 0.016 8.101 8.230 -0.091 0.091 0.486 78 R N 0.618 120.855 120.500 -0.438 0.000 2.073 78 R HA -0.227 3.885 4.340 -0.381 0.000 0.234 78 R C 2.446 178.574 176.300 -0.287 0.000 1.134 78 R CA 2.873 58.688 56.100 -0.474 0.000 0.952 78 R CB -0.112 29.681 30.300 -0.846 0.000 0.850 78 R HN -0.084 7.751 8.270 -0.548 0.106 0.433 79 L N -5.136 115.934 121.223 -0.254 0.000 2.141 79 L HA -0.225 4.021 4.340 -0.158 0.000 0.209 79 L C 0.558 177.345 176.870 -0.138 0.000 1.094 79 L CA 1.312 56.050 54.840 -0.170 0.000 0.763 79 L CB 0.521 42.494 42.059 -0.143 0.000 0.908 79 L HN -0.110 7.947 8.230 -0.288 0.000 0.437 80 G N -4.489 104.222 108.800 -0.150 0.000 2.270 80 G HA2 -0.340 3.531 3.960 -0.149 0.000 0.224 80 G HA3 -0.340 3.552 3.960 -0.114 0.000 0.224 80 G C -0.323 174.502 174.900 -0.125 0.000 1.079 80 G CA 0.109 45.129 45.100 -0.134 0.000 0.807 80 G HN -0.226 7.754 8.290 -0.174 0.205 0.492 81 K N -0.989 119.333 120.400 -0.131 0.000 2.242 81 K HA 0.016 4.286 4.320 -0.083 0.000 0.200 81 K C 0.966 177.470 176.600 -0.160 0.000 1.050 81 K CA 1.713 57.938 56.287 -0.103 0.000 0.981 81 K CB 0.382 32.848 32.500 -0.056 0.000 0.795 81 K HN -0.028 8.137 8.250 -0.141 0.000 0.477 82 D N -0.936 119.289 120.400 -0.293 0.000 2.219 82 D HA -0.244 3.997 4.640 -0.664 0.000 0.205 82 D C 0.992 176.994 176.300 -0.496 0.000 0.970 82 D CA 2.570 56.168 54.000 -0.669 0.000 0.851 82 D CB -0.799 39.326 40.800 -1.124 0.000 0.943 82 D HN -0.487 7.730 8.370 -0.255 0.000 0.488 83 K N -3.080 117.147 120.400 -0.289 0.000 2.515 83 K HA -0.150 4.051 4.320 -0.198 0.000 0.196 83 K C 0.456 176.980 176.600 -0.127 0.000 1.038 83 K CA 1.639 57.814 56.287 -0.187 0.000 0.967 83 K CB -0.746 31.675 32.500 -0.132 0.000 0.780 83 K HN -0.160 7.909 8.250 -0.254 0.028 0.483 84 D N -0.277 120.051 120.400 -0.119 0.000 2.084 84 D HA -0.098 4.508 4.640 -0.057 0.000 0.196 84 D C 0.352 176.625 176.300 -0.045 0.000 0.985 84 D CA 1.737 55.698 54.000 -0.066 0.000 0.826 84 D CB 0.843 41.615 40.800 -0.047 0.000 0.978 84 D HN -0.542 7.556 8.370 -0.152 0.181 0.456 85 G N -3.491 105.287 108.800 -0.036 0.000 2.470 85 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.145 85 G HA3 -0.195 3.946 3.960 -0.004 -0.183 0.145 85 G C -2.056 172.881 174.900 0.061 0.000 1.223 85 G CA -0.557 44.544 45.100 0.002 0.000 1.058 85 G HN -0.918 7.337 8.290 -0.058 0.000 0.469 86 C N 3.574 122.897 119.300 0.037 0.000 2.519 86 C HA 0.374 5.033 4.460 0.046 -0.171 0.402 86 C C -0.452 174.573 174.990 0.059 0.000 1.475 86 C CA -1.830 57.210 59.018 0.036 0.000 1.504 86 C CB -1.155 26.579 27.740 -0.010 0.000 2.454 86 C HN -0.071 8.232 8.230 0.012 -0.066 0.615 87 P HA 0.128 4.620 4.420 0.120 0.000 0.249 87 P C -1.747 175.569 177.300 0.027 0.000 1.544 87 P CA -0.565 62.590 63.100 0.091 0.000 0.932 87 P CB -0.419 31.342 31.700 0.102 0.000 1.524 88 R N -0.652 119.851 120.500 0.006 0.000 2.370 88 R HA -0.138 4.310 4.340 -0.013 -0.116 0.309 88 R C -0.529 175.768 176.300 -0.005 0.000 1.059 88 R CA 0.091 56.185 56.100 -0.009 0.000 0.981 88 R CB 0.303 30.590 30.300 -0.022 0.000 0.972 88 R HN -0.617 7.558 8.270 0.007 0.100 0.437 89 I N 4.883 125.449 120.570 -0.007 0.000 2.505 89 I HA -0.246 3.911 4.170 -0.022 0.000 0.287 89 I C -0.335 175.766 176.117 -0.026 0.000 1.104 89 I CA 0.035 61.324 61.300 -0.019 0.000 1.387 89 I CB -1.661 36.327 38.000 -0.020 0.000 1.404 89 I HN 0.257 8.464 8.210 -0.005 0.000 0.528 90 L N 4.778 125.982 121.223 -0.033 0.000 2.357 90 L HA 0.098 4.423 4.340 -0.024 0.000 0.211 90 L C 0.595 177.443 176.870 -0.038 0.000 1.075 90 L CA 0.371 55.193 54.840 -0.030 0.000 0.830 90 L CB 0.697 42.742 42.059 -0.025 0.000 0.996 90 L HN 0.706 8.914 8.230 -0.036 0.000 0.467 91 N N -1.921 116.744 118.700 -0.057 0.000 2.272 91 N HA -0.281 4.426 4.740 -0.055 0.000 0.185 91 N C 0.383 175.857 175.510 -0.062 0.000 1.014 91 N CA 1.887 54.895 53.050 -0.070 0.000 0.870 91 N CB -0.289 38.129 38.487 -0.114 0.000 0.975 91 N HN -0.721 7.621 8.380 -0.064 0.000 0.433 92 L N -0.533 120.656 121.223 -0.057 0.000 2.454 92 L HA -0.014 4.299 4.340 -0.045 0.000 0.284 92 L C 0.183 177.040 176.870 -0.022 0.000 1.139 92 L CA 0.366 55.182 54.840 -0.040 0.000 0.911 92 L CB -1.152 40.889 42.059 -0.030 0.000 1.262 92 L HN -0.402 7.761 8.230 -0.060 0.031 0.453 93 G N 4.955 113.744 108.800 -0.018 0.000 2.490 93 G HA2 0.056 4.011 3.960 -0.009 0.000 0.211 93 G HA3 0.056 4.010 3.960 -0.010 0.000 0.211 93 G C -0.570 174.330 174.900 -0.001 0.000 1.159 93 G CA 0.288 45.382 45.100 -0.009 0.000 0.819 93 G HN 0.062 8.338 8.290 -0.023 0.000 0.539 94 S N -1.373 114.329 115.700 0.003 0.000 2.688 94 S HA 0.088 4.570 4.470 0.019 0.000 0.275 94 S C -1.832 172.782 174.600 0.024 0.000 1.175 94 S CA -0.823 57.388 58.200 0.017 0.000 0.818 94 S CB 0.758 63.971 63.200 0.021 0.000 1.157 94 S HN -0.679 7.629 8.310 -0.004 0.000 0.482 95 N N -0.966 117.763 118.700 0.048 0.000 2.621 95 N HA -0.251 4.539 4.740 0.084 0.000 0.269 95 N C -0.075 175.461 175.510 0.044 0.000 1.154 95 N CA 0.691 53.773 53.050 0.053 0.000 0.696 95 N CB -0.711 37.791 38.487 0.025 0.000 0.878 95 N HN 0.413 8.831 8.380 0.063 0.000 0.550 96 R N -2.096 118.440 120.500 0.062 0.000 2.154 96 R HA -0.336 4.032 4.340 0.047 0.000 0.248 96 R C -0.719 175.627 176.300 0.077 0.000 1.155 96 R CA 1.681 57.818 56.100 0.063 0.000 0.979 96 R CB 0.129 30.474 30.300 0.074 0.000 0.869 96 R HN 0.505 8.819 8.270 0.074 0.000 0.452 97 L N -9.473 111.799 121.223 0.082 0.000 2.592 97 L HA 0.284 4.688 4.340 0.108 0.000 0.258 97 L C -1.147 175.765 176.870 0.070 0.000 0.926 97 L CA -0.554 54.346 54.840 0.099 0.000 0.885 97 L CB 2.615 44.749 42.059 0.125 0.000 1.380 97 L HN -0.851 7.394 8.230 0.077 0.032 0.415 98 D N 1.549 121.985 120.400 0.060 0.000 3.393 98 D HA -0.372 4.272 4.640 0.006 0.000 0.178 98 D C -0.775 175.456 176.300 -0.115 0.000 1.201 98 D CA 2.104 56.095 54.000 -0.014 0.000 1.086 98 D CB 0.219 41.028 40.800 0.014 0.000 0.568 98 D HN 0.328 8.758 8.370 0.100 0.000 0.637 99 R N -0.070 120.226 120.500 -0.341 0.000 2.711 99 R HA 0.237 4.476 4.340 -0.169 0.000 0.350 99 R C -1.396 174.577 176.300 -0.546 0.000 1.146 99 R CA -0.494 55.389 56.100 -0.362 0.000 1.190 99 R CB 0.753 30.856 30.300 -0.328 0.000 1.312 99 R HN 0.210 8.149 8.270 -0.551 0.000 0.635 100 H N 0.555 119.574 119.070 -0.085 0.000 2.759 100 H HA 0.395 4.714 4.556 -0.394 0.000 0.354 100 H C -0.471 174.800 175.328 -0.095 0.000 1.074 100 H CA -0.930 54.998 56.048 -0.200 0.000 1.226 100 H CB 2.450 32.130 29.762 -0.138 0.000 1.648 100 H HN -0.644 7.578 8.280 -0.097 0.000 0.529 101 F N 1.817 121.847 119.950 0.132 0.000 2.553 101 F HA 0.276 4.848 4.527 0.075 0.000 0.282 101 F C -0.433 175.406 175.800 0.065 0.000 1.089 101 F CA -1.345 56.702 58.000 0.079 0.000 1.411 101 F CB 1.386 40.416 39.000 0.050 0.000 1.125 101 F HN 0.464 8.236 8.300 -0.879 0.000 0.610 102 E N -0.659 119.558 120.200 0.028 0.000 2.273 102 E HA -0.386 3.944 4.350 -0.033 0.000 0.177 102 E C -1.040 175.663 176.600 0.173 0.000 1.511 102 E CA 0.367 56.794 56.400 0.044 0.000 0.675 102 E CB -0.447 29.227 29.700 -0.042 0.000 1.094 102 E HN 0.133 8.141 8.360 -0.586 0.000 0.348 103 K N -1.518 119.062 120.400 0.300 0.000 3.148 103 K HA -0.225 4.212 4.320 0.195 0.000 0.267 103 K C -1.237 175.444 176.600 0.134 0.000 0.996 103 K CA 1.380 57.779 56.287 0.186 0.000 0.737 103 K CB -1.942 30.620 32.500 0.105 0.000 1.308 103 K HN 0.319 8.856 8.250 0.478 0.000 0.470 104 K N -1.786 118.712 120.400 0.164 0.000 3.257 104 K HA 0.021 4.382 4.320 0.068 0.000 0.196 104 K C -0.032 176.608 176.600 0.067 0.000 1.089 104 K CA -0.503 55.844 56.287 0.101 0.000 0.959 104 K CB 0.998 33.561 32.500 0.106 0.000 0.719 104 K HN -0.406 7.999 8.250 0.258 0.000 0.446 105 K N -1.111 119.295 120.400 0.010 0.000 9.641 105 K HA -0.422 3.831 4.320 -0.112 0.000 0.509 105 K C -0.458 176.063 176.600 -0.132 0.000 0.371 105 K CA 2.632 58.877 56.287 -0.069 0.000 1.955 105 K CB -0.525 31.957 32.500 -0.030 0.000 0.718 105 K HN 0.026 8.287 8.250 0.017 0.000 1.078 106 K N -4.610 115.785 120.400 -0.008 0.000 1.680 106 K HA 0.048 4.436 4.320 0.114 0.000 0.100 106 K C -1.971 174.695 176.600 0.111 0.000 2.278 106 K CA 0.484 56.798 56.287 0.044 0.000 1.089 106 K CB 2.480 34.964 32.500 -0.028 0.000 2.511 106 K HN 0.052 8.244 8.250 0.039 0.081 0.393 107 V N 0.000 119.958 119.914 0.073 0.000 2.409 107 V HA 0.000 4.176 4.120 0.094 0.000 0.244 107 V CA 0.000 62.344 62.300 0.073 0.000 1.235 107 V CB 0.000 31.858 31.823 0.059 0.000 1.184 107 V HN 0.000 8.217 8.190 0.045 0.000 0.556