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 1lc2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 D N -0.720 119.694 120.400 0.023 0.000 2.523 2 D HA 0.557 5.207 4.640 0.016 0.000 0.236 2 D C 0.273 176.596 176.300 0.039 0.000 1.094 2 D CA -0.606 53.407 54.000 0.021 0.000 0.942 2 D CB 4.295 45.102 40.800 0.012 0.000 1.447 2 D HN -0.339 8.293 8.370 0.024 -0.248 0.479 3 V N -2.590 117.351 119.914 0.044 0.000 2.358 3 V HA -0.177 4.041 4.120 0.164 0.000 0.246 3 V C 1.075 177.183 176.094 0.022 0.000 1.047 3 V CA 3.546 65.898 62.300 0.087 0.000 1.035 3 V CB 0.365 32.241 31.823 0.089 0.000 0.658 3 V HN 0.238 8.445 8.190 0.029 0.000 0.452 4 E N -0.102 120.095 120.200 -0.005 0.000 2.051 4 E HA -0.288 4.028 4.350 -0.056 0.000 0.192 4 E C 2.139 178.709 176.600 -0.049 0.000 0.991 4 E CA 3.864 60.243 56.400 -0.035 0.000 0.799 4 E CB -1.106 28.582 29.700 -0.020 0.000 0.748 4 E HN 0.664 9.028 8.360 0.007 0.000 0.449 5 K N -2.367 118.021 120.400 -0.021 0.000 2.442 5 K HA -0.182 4.128 4.320 -0.017 0.000 0.198 5 K C 1.148 177.741 176.600 -0.013 0.000 1.044 5 K CA 1.960 58.240 56.287 -0.012 0.000 0.948 5 K CB -0.643 31.860 32.500 0.006 0.000 0.762 5 K HN 0.359 8.605 8.250 -0.006 0.000 0.472 6 G N -2.193 106.589 108.800 -0.029 0.000 2.645 6 G HA2 0.095 4.074 3.960 0.031 0.000 0.207 6 G HA3 0.095 4.199 3.960 0.091 -0.089 0.207 6 G C 0.607 175.324 174.900 -0.306 0.000 1.145 6 G CA 0.917 45.999 45.100 -0.030 0.000 0.831 6 G HN -0.623 7.481 8.290 -0.025 0.171 0.563 7 K N 2.751 122.774 120.400 -0.627 0.000 2.152 7 K HA -0.314 3.170 4.320 -1.394 0.000 0.206 7 K C 2.041 178.461 176.600 -0.300 0.000 1.048 7 K CA 3.128 58.919 56.287 -0.827 0.000 0.933 7 K CB -0.510 31.584 32.500 -0.677 0.000 0.721 7 K HN 0.406 8.292 8.250 -0.427 0.108 0.447 8 K N -2.226 118.071 120.400 -0.173 0.000 2.209 8 K HA -0.178 4.095 4.320 -0.078 0.000 0.204 8 K C 1.559 178.123 176.600 -0.059 0.000 1.048 8 K CA 2.606 58.841 56.287 -0.087 0.000 0.940 8 K CB -0.516 31.949 32.500 -0.059 0.000 0.729 8 K HN -0.385 7.744 8.250 -0.175 0.016 0.451 9 I N -1.090 119.452 120.570 -0.048 0.000 3.081 9 I HA -0.114 4.037 4.170 -0.031 0.000 0.274 9 I C -0.185 175.911 176.117 -0.035 0.000 1.178 9 I CA 0.003 61.291 61.300 -0.019 0.000 1.460 9 I CB 0.953 38.967 38.000 0.025 0.000 1.137 9 I HN -0.635 7.389 8.210 -0.068 0.145 0.443 10 F N 2.558 122.434 119.950 -0.123 0.000 2.069 10 F HA -0.263 4.259 4.527 -0.009 0.000 0.298 10 F C 1.625 177.373 175.800 -0.087 0.000 1.113 10 F CA 4.048 61.997 58.000 -0.085 0.000 1.214 10 F CB 0.306 39.237 39.000 -0.116 0.000 0.978 10 F HN 0.361 8.681 8.300 0.034 0.000 0.474 11 V N -4.630 115.347 119.914 0.106 0.000 3.078 11 V HA -0.399 3.814 4.120 0.154 0.000 0.265 11 V C 0.201 176.260 176.094 -0.058 0.000 1.122 11 V CA 2.106 64.444 62.300 0.063 0.000 1.141 11 V CB -0.215 31.634 31.823 0.044 0.000 0.735 11 V HN 0.183 8.311 8.190 0.077 0.108 0.498 12 Q N -2.080 117.655 119.800 -0.108 0.000 2.159 12 Q HA -0.060 4.220 4.340 -0.100 0.000 0.194 12 Q C 0.980 176.852 176.000 -0.215 0.000 0.968 12 Q CA 1.882 57.608 55.803 -0.128 0.000 0.837 12 Q CB 0.906 29.586 28.738 -0.097 0.000 0.920 12 Q HN -0.693 7.293 8.270 -0.114 0.216 0.485 13 K N -4.274 115.937 120.400 -0.316 0.000 2.483 13 K HA 0.208 4.258 4.320 -0.449 0.000 0.206 13 K C -0.353 175.883 176.600 -0.606 0.000 1.086 13 K CA 0.289 56.272 56.287 -0.506 0.000 1.052 13 K CB 2.204 34.311 32.500 -0.655 0.000 0.904 13 K HN -0.006 8.081 8.250 -0.272 0.000 0.557 14 C N -1.536 117.384 119.300 -0.634 0.000 2.378 14 C HA 0.251 4.447 4.460 -0.440 0.000 0.389 14 C C 0.962 175.609 174.990 -0.571 0.000 1.394 14 C CA 0.793 59.334 59.018 -0.795 0.000 2.275 14 C CB 2.196 28.812 27.740 -1.872 0.000 2.567 14 C HN 0.373 8.141 8.230 -0.611 0.095 0.556 15 A N 0.861 123.376 122.820 -0.508 0.000 2.125 15 A HA -0.246 4.241 4.320 0.108 -0.102 0.219 15 A C 1.370 178.903 177.584 -0.085 0.000 1.156 15 A CA 2.557 54.553 52.037 -0.068 0.000 0.671 15 A CB -0.750 18.305 19.000 0.092 0.000 0.794 15 A HN 0.552 8.196 8.150 -0.662 0.109 0.459 16 Q N -3.191 116.513 119.800 -0.161 0.000 2.439 16 Q HA -0.229 4.042 4.340 -0.114 0.000 0.211 16 Q C 0.145 176.056 176.000 -0.148 0.000 0.978 16 Q CA 2.521 58.235 55.803 -0.149 0.000 0.897 16 Q CB -0.318 28.308 28.738 -0.187 0.000 0.956 16 Q HN 0.432 8.509 8.270 -0.234 0.052 0.483 17 C N -5.353 113.848 119.300 -0.165 0.000 3.984 17 C HA 0.164 4.496 4.460 -0.212 0.000 0.569 17 C C -0.981 173.835 174.990 -0.291 0.000 1.383 17 C CA 0.845 59.717 59.018 -0.243 0.000 2.516 17 C CB 3.124 30.678 27.740 -0.310 0.000 3.723 17 C HN 0.205 8.177 8.230 -0.154 0.164 0.541 18 H N 0.583 119.602 119.070 -0.085 0.000 2.317 18 H HA 0.429 4.965 4.556 -0.034 0.000 0.231 18 H C -0.063 175.332 175.328 0.111 0.000 1.442 18 H CA -1.564 54.489 56.048 0.009 0.000 1.336 18 H CB -0.815 29.006 29.762 0.099 0.000 1.533 18 H HN 0.437 8.633 8.280 0.041 0.109 0.522 19 T N 5.928 120.556 114.554 0.122 0.000 2.853 19 T HA -0.123 4.351 4.350 0.208 0.000 0.298 19 T C -1.106 173.671 174.700 0.129 0.000 0.978 19 T CA 2.224 64.400 62.100 0.127 0.000 1.152 19 T CB 0.293 69.175 68.868 0.024 0.000 0.914 19 T HN 0.300 8.549 8.240 0.016 0.000 0.539 20 V N 6.880 126.891 119.914 0.161 0.000 4.138 20 V HA 0.042 4.189 4.120 0.045 0.000 0.171 20 V C 0.462 176.578 176.094 0.038 0.000 1.315 20 V CA 2.145 64.486 62.300 0.068 0.000 1.238 20 V CB 0.661 32.494 31.823 0.016 0.000 1.358 20 V HN 0.279 8.617 8.190 0.247 0.000 0.587 21 E N 2.207 122.431 120.200 0.039 0.000 2.160 21 E HA -0.297 4.061 4.350 0.013 0.000 0.195 21 E C 0.260 176.884 176.600 0.040 0.000 0.991 21 E CA 2.585 59.006 56.400 0.035 0.000 0.810 21 E CB -0.248 29.487 29.700 0.060 0.000 0.742 21 E HN 0.415 8.796 8.360 0.034 0.000 0.466 22 K N -4.061 116.371 120.400 0.054 0.000 2.426 22 K HA 0.002 4.337 4.320 0.025 0.000 0.193 22 K C -0.735 175.876 176.600 0.019 0.000 1.028 22 K CA -0.269 56.038 56.287 0.033 0.000 1.047 22 K CB 0.015 32.536 32.500 0.036 0.000 0.821 22 K HN -0.243 8.018 8.250 0.083 0.039 0.513 23 G N -0.553 108.259 108.800 0.020 0.000 3.101 23 G HA2 -0.161 3.805 3.960 0.009 0.000 0.672 23 G HA3 -0.161 3.800 3.960 0.001 0.000 0.672 23 G C -1.256 173.646 174.900 0.004 0.000 1.331 23 G CA -0.497 44.608 45.100 0.008 0.000 0.925 23 G HN -0.355 7.750 8.290 0.029 0.203 0.596 24 G N -0.000 108.802 108.800 0.004 0.000 2.178 24 G HA2 -0.232 3.904 3.960 0.013 0.000 0.244 24 G HA3 -0.232 3.734 3.960 0.010 0.000 0.244 24 G C -0.747 174.111 174.900 -0.071 0.000 1.213 24 G CA 0.577 45.673 45.100 -0.005 0.000 0.912 24 G HN 0.203 8.499 8.290 0.010 0.000 0.474 25 K N 5.488 125.821 120.400 -0.111 0.000 2.739 25 K HA 0.167 4.230 4.320 -0.429 0.000 0.288 25 K C -1.191 175.241 176.600 -0.279 0.000 1.142 25 K CA -0.473 55.657 56.287 -0.261 0.000 1.060 25 K CB 2.099 34.490 32.500 -0.181 0.000 1.338 25 K HN 0.289 8.421 8.250 -0.044 0.092 0.514 26 H N 4.434 123.396 119.070 -0.181 0.000 3.775 26 H HA 0.198 4.694 4.556 -0.359 -0.156 0.200 26 H C -0.099 174.861 175.328 -0.613 0.000 1.655 26 H CA -1.384 54.420 56.048 -0.406 0.000 1.359 26 H CB -2.321 27.200 29.762 -0.401 0.000 1.643 26 H HN 0.147 7.944 8.280 -0.929 -0.074 0.706 27 K N -0.319 119.850 120.400 -0.384 0.000 2.365 27 K HA 0.015 4.206 4.320 -0.214 0.000 0.197 27 K C 0.261 176.735 176.600 -0.211 0.000 1.042 27 K CA 1.715 57.845 56.287 -0.261 0.000 0.987 27 K CB 0.327 32.721 32.500 -0.177 0.000 0.779 27 K HN -0.021 7.974 8.250 -0.304 0.074 0.484 28 T N -3.646 110.723 114.554 -0.308 0.000 3.207 28 T HA 0.174 4.597 4.350 0.121 0.000 0.277 28 T C -1.456 173.177 174.700 -0.111 0.000 0.865 28 T CA 0.035 62.072 62.100 -0.103 0.000 0.857 28 T CB 2.943 71.776 68.868 -0.059 0.000 1.240 28 T HN -0.130 7.859 8.240 -0.418 0.000 0.618 29 G N 0.613 109.101 108.800 -0.520 0.000 2.680 29 G HA2 0.559 4.685 3.960 0.277 0.000 0.290 29 G HA3 0.559 3.896 3.960 -1.037 0.000 0.290 29 G C -3.545 171.154 174.900 -0.335 0.000 1.355 29 G CA -2.035 42.809 45.100 -0.425 0.000 0.903 29 G HN -0.407 7.422 8.290 -0.630 0.083 0.474 30 P HA 0.072 4.522 4.420 0.050 0.000 0.271 30 P C -0.767 176.667 177.300 0.223 0.000 1.226 30 P CA -0.607 62.635 63.100 0.236 0.000 0.765 30 P CB 0.750 32.715 31.700 0.443 0.000 0.835 31 N N 1.858 120.613 118.700 0.092 0.000 2.447 31 N HA -0.241 4.601 4.740 0.171 0.000 0.263 31 N C -0.225 175.158 175.510 -0.212 0.000 1.226 31 N CA -0.361 52.716 53.050 0.044 0.000 0.906 31 N CB 0.311 38.831 38.487 0.055 0.000 1.060 31 N HN 0.104 8.561 8.380 0.128 0.000 0.468 32 L N 2.485 123.621 121.223 -0.145 0.000 2.505 32 L HA -0.088 4.034 4.340 -0.362 0.000 0.275 32 L C 0.122 176.895 176.870 -0.160 0.000 1.264 32 L CA -0.076 54.626 54.840 -0.230 0.000 1.148 32 L CB -1.789 40.186 42.059 -0.139 0.000 1.377 32 L HN 0.452 8.687 8.230 0.008 0.000 0.442 33 H N 2.354 121.450 119.070 0.043 0.000 4.163 33 H HA -0.108 4.465 4.556 0.029 0.000 0.214 33 H C 1.134 176.481 175.328 0.032 0.000 1.465 33 H CA -1.717 54.354 56.048 0.039 0.000 1.517 33 H CB -2.508 27.291 29.762 0.062 0.000 1.790 33 H HN 0.106 7.658 8.280 -1.140 0.044 0.743 34 G N 5.053 113.936 108.800 0.138 0.000 4.300 34 G HA2 -0.594 3.402 3.960 0.059 0.000 0.222 34 G HA3 -0.594 3.442 3.960 0.127 0.000 0.222 34 G C 0.357 175.373 174.900 0.193 0.000 1.344 34 G CA 1.774 46.949 45.100 0.125 0.000 1.014 34 G HN 0.545 8.815 8.290 0.055 0.053 0.641 35 L N -3.225 118.120 121.223 0.203 0.000 3.888 35 L HA -0.458 4.004 4.340 0.204 0.000 0.362 35 L C -0.651 176.263 176.870 0.074 0.000 0.963 35 L CA 2.918 57.832 54.840 0.124 0.000 2.926 35 L CB -0.689 41.313 42.059 -0.095 0.000 0.851 35 L HN 0.137 8.441 8.230 0.263 0.083 0.728 36 F N -0.188 119.805 119.950 0.072 0.000 2.538 36 F HA -0.282 4.486 4.527 0.129 -0.163 0.382 36 F C 1.511 177.352 175.800 0.068 0.000 1.069 36 F CA 1.725 59.771 58.000 0.076 0.000 1.138 36 F CB -0.765 38.247 39.000 0.020 0.000 1.068 36 F HN -0.447 8.055 8.300 0.481 0.086 0.556 37 G N 5.268 114.156 108.800 0.147 0.000 2.184 37 G HA2 -0.423 3.582 3.960 0.075 0.000 0.264 37 G HA3 -0.423 3.601 3.960 0.107 0.000 0.264 37 G C -0.373 174.569 174.900 0.069 0.000 0.975 37 G CA 0.263 45.423 45.100 0.099 0.000 0.642 37 G HN 0.844 9.080 8.290 0.091 0.108 0.536 38 R N -0.028 120.522 120.500 0.083 0.000 0.889 38 R HA 0.056 4.418 4.340 0.036 0.000 0.066 38 R C -1.294 175.033 176.300 0.044 0.000 0.815 38 R CA 0.286 56.423 56.100 0.061 0.000 2.116 38 R CB 1.196 31.541 30.300 0.075 0.000 0.734 38 R HN 0.135 8.281 8.270 0.109 0.189 0.766 39 K N -3.486 116.955 120.400 0.069 0.000 2.533 39 K HA 0.254 4.550 4.320 -0.039 0.000 0.284 39 K C -0.796 175.893 176.600 0.149 0.000 1.025 39 K CA -0.839 55.466 56.287 0.029 0.000 0.900 39 K CB 2.531 35.019 32.500 -0.020 0.000 1.519 39 K HN -0.077 8.235 8.250 0.102 0.000 0.432 40 T N -0.177 114.414 114.554 0.062 0.000 3.004 40 T HA -0.017 4.630 4.350 0.494 0.000 0.243 40 T C 1.423 176.212 174.700 0.148 0.000 1.020 40 T CA 2.230 64.446 62.100 0.193 0.000 1.145 40 T CB 0.251 69.115 68.868 -0.006 0.000 0.876 40 T HN 0.456 8.659 8.240 -0.061 0.000 0.449 41 G N 2.171 111.003 108.800 0.055 0.000 3.197 41 G HA2 0.012 4.033 3.960 0.101 0.000 0.257 41 G HA3 0.012 3.993 3.960 0.034 0.000 0.257 41 G C -1.091 173.855 174.900 0.077 0.000 0.835 41 G CA 0.136 45.277 45.100 0.069 0.000 2.001 41 G HN 0.444 8.735 8.290 0.002 0.000 0.625 42 Q N 2.757 122.627 119.800 0.117 0.000 2.171 42 Q HA 0.075 4.387 4.340 -0.046 0.000 0.250 42 Q C -0.490 175.564 176.000 0.090 0.000 0.791 42 Q CA -0.433 55.361 55.803 -0.016 0.000 0.950 42 Q CB 1.593 30.206 28.738 -0.208 0.000 1.151 42 Q HN 0.248 8.544 8.270 0.194 0.090 0.480 43 A N 1.602 124.651 122.820 0.382 0.000 2.466 43 A HA 0.071 4.765 4.320 0.624 0.000 0.238 43 A C -1.174 176.519 177.584 0.181 0.000 1.074 43 A CA -1.259 51.033 52.037 0.424 0.000 0.774 43 A CB -0.393 18.899 19.000 0.486 0.000 1.015 43 A HN -0.082 8.309 8.150 0.401 0.000 0.498 44 P HA 0.012 4.449 4.420 0.029 0.000 0.318 44 P C -0.098 177.126 177.300 -0.128 0.000 1.309 44 P CA -0.676 62.413 63.100 -0.017 0.000 0.736 44 P CB 0.840 32.553 31.700 0.022 0.000 1.440 45 G N -0.829 107.909 108.800 -0.103 0.000 2.515 45 G HA2 -0.208 3.720 3.960 -0.053 0.000 0.290 45 G HA3 -0.208 3.757 3.960 0.008 0.000 0.290 45 G C -0.923 173.929 174.900 -0.081 0.000 0.795 45 G CA 0.301 45.362 45.100 -0.065 0.000 1.866 45 G HN 0.167 8.438 8.290 -0.032 0.000 0.476 46 F N 3.069 122.810 119.950 -0.348 0.000 2.824 46 F HA 0.327 4.731 4.527 -0.206 0.000 0.330 46 F C -2.284 173.201 175.800 -0.524 0.000 1.175 46 F CA -2.168 55.607 58.000 -0.375 0.000 0.974 46 F CB 2.692 41.442 39.000 -0.417 0.000 1.430 46 F HN -0.568 7.643 8.300 -0.148 0.000 0.507 47 T N 3.232 116.854 114.554 -1.554 0.000 3.012 47 T HA 0.177 3.783 4.350 -1.240 0.000 0.330 47 T C -1.884 172.071 174.700 -1.241 0.000 1.321 47 T CA -0.024 61.344 62.100 -1.220 0.000 1.067 47 T CB 1.846 70.395 68.868 -0.532 0.000 1.235 47 T HN 0.101 6.610 8.240 -2.884 0.000 0.479 48 Y N 0.430 120.452 120.300 -0.463 0.000 2.793 48 Y HA 0.428 4.804 4.550 -0.291 0.000 0.114 48 Y C -1.907 173.925 175.900 -0.113 0.000 0.937 48 Y CA -0.538 57.388 58.100 -0.290 0.000 1.872 48 Y CB 0.234 38.567 38.460 -0.212 0.000 1.213 48 Y HN -0.029 8.083 8.280 -0.280 0.000 0.218 49 T N 1.201 115.920 114.554 0.275 0.000 2.812 49 T HA 0.133 4.536 4.350 0.089 0.000 0.294 49 T C -0.907 173.859 174.700 0.110 0.000 1.159 49 T CA -1.743 60.428 62.100 0.118 0.000 1.008 49 T CB 0.980 69.884 68.868 0.061 0.000 1.289 49 T HN -0.327 8.188 8.240 0.460 0.000 0.514 50 D N 1.320 121.752 120.400 0.053 0.000 2.162 50 D HA -0.059 4.611 4.640 0.050 0.000 0.203 50 D C 1.165 177.456 176.300 -0.014 0.000 0.967 50 D CA 2.317 56.333 54.000 0.028 0.000 0.840 50 D CB 0.441 41.251 40.800 0.016 0.000 0.972 50 D HN 0.367 8.761 8.370 0.040 0.000 0.482 51 A N 0.509 123.319 122.820 -0.016 0.000 1.849 51 A HA -0.467 3.833 4.320 -0.033 0.000 0.217 51 A C 1.541 179.087 177.584 -0.065 0.000 1.202 51 A CA 3.611 55.630 52.037 -0.031 0.000 0.629 51 A CB -1.058 17.939 19.000 -0.004 0.000 0.834 51 A HN -0.022 8.130 8.150 0.004 0.000 0.447 52 N N -1.852 116.800 118.700 -0.080 0.000 2.007 52 N HA -0.440 4.255 4.740 -0.075 0.000 0.197 52 N C 2.132 177.562 175.510 -0.135 0.000 1.050 52 N CA 3.452 56.443 53.050 -0.100 0.000 0.856 52 N CB -1.334 37.094 38.487 -0.099 0.000 1.050 52 N HN 0.542 8.880 8.380 -0.070 0.000 0.423 53 K N -0.122 120.188 120.400 -0.151 0.000 1.991 53 K HA -0.381 3.887 4.320 -0.086 0.000 0.212 53 K C 1.933 178.483 176.600 -0.082 0.000 1.049 53 K CA 2.611 58.839 56.287 -0.098 0.000 0.932 53 K CB -0.467 32.006 32.500 -0.045 0.000 0.717 53 K HN -0.152 7.964 8.250 -0.224 0.000 0.441 54 N N -2.160 116.501 118.700 -0.066 0.000 2.142 54 N HA -0.247 4.464 4.740 -0.048 0.000 0.186 54 N C 1.790 177.251 175.510 -0.082 0.000 1.023 54 N CA 1.966 54.982 53.050 -0.057 0.000 0.852 54 N CB 0.231 38.697 38.487 -0.036 0.000 0.998 54 N HN -0.482 7.860 8.380 -0.063 0.000 0.424 55 K N -1.969 118.371 120.400 -0.101 0.000 2.044 55 K HA -0.067 4.189 4.320 -0.106 0.000 0.204 55 K C 0.720 177.217 176.600 -0.172 0.000 1.049 55 K CA 0.423 56.636 56.287 -0.124 0.000 0.945 55 K CB 0.668 33.094 32.500 -0.123 0.000 0.724 55 K HN -0.221 7.970 8.250 -0.097 0.000 0.440 56 G N -0.993 107.673 108.800 -0.223 0.000 2.801 56 G HA2 -0.253 3.456 3.960 -0.418 0.000 0.244 56 G HA3 -0.253 3.542 3.960 -0.275 0.000 0.244 56 G C -0.945 173.726 174.900 -0.382 0.000 1.385 56 G CA 0.433 45.337 45.100 -0.326 0.000 0.894 56 G HN -0.214 7.955 8.290 -0.201 0.000 0.562 57 I N -6.418 113.870 120.570 -0.470 0.000 4.426 57 I HA 0.119 4.114 4.170 -0.291 0.000 0.407 57 I C -1.084 174.813 176.117 -0.367 0.000 0.955 57 I CA -0.865 60.186 61.300 -0.415 0.000 1.344 57 I CB 0.249 37.965 38.000 -0.473 0.000 2.791 57 I HN -0.122 7.754 8.210 -0.556 0.000 0.837 58 T N 1.595 115.900 114.554 -0.415 0.000 0.587 58 T HA -0.324 3.851 4.350 -0.291 0.000 0.768 58 T C 0.006 174.522 174.700 -0.306 0.000 0.992 58 T CA 1.670 63.587 62.100 -0.304 0.000 4.050 58 T CB -0.190 68.594 68.868 -0.140 0.000 2.287 58 T HN -0.333 7.635 8.240 -0.453 0.000 0.395 59 W N 6.342 127.560 121.300 -0.137 0.000 2.303 59 W HA 0.197 4.718 4.660 -0.232 0.000 0.318 59 W C -0.586 175.743 176.519 -0.317 0.000 1.362 59 W CA -0.292 56.901 57.345 -0.254 0.000 1.234 59 W CB 0.695 29.970 29.460 -0.308 0.000 1.248 59 W HN 0.578 8.663 8.180 -0.157 0.000 0.546 60 K N 0.590 120.952 120.400 -0.063 0.000 2.680 60 K HA 0.227 4.556 4.320 0.014 0.000 0.295 60 K C -0.747 175.928 176.600 0.125 0.000 1.052 60 K CA -1.033 55.254 56.287 -0.000 0.000 0.863 60 K CB 1.275 33.836 32.500 0.101 0.000 1.549 60 K HN -0.044 8.243 8.250 0.063 0.000 0.391 61 E N 0.178 120.608 120.200 0.383 0.000 2.160 61 E HA -0.342 4.360 4.350 0.587 0.000 0.195 61 E C 1.170 177.897 176.600 0.211 0.000 0.991 61 E CA 3.049 59.679 56.400 0.384 0.000 0.810 61 E CB -0.321 29.536 29.700 0.261 0.000 0.742 61 E HN 0.522 9.128 8.360 0.411 0.000 0.466 62 E N -2.423 117.868 120.200 0.151 0.000 2.004 62 E HA -0.259 4.142 4.350 0.086 0.000 0.192 62 E C 1.965 178.622 176.600 0.096 0.000 0.987 62 E CA 3.171 59.634 56.400 0.104 0.000 0.822 62 E CB 0.011 29.767 29.700 0.092 0.000 0.779 62 E HN -0.124 8.308 8.360 0.152 0.019 0.458 63 T N 0.001 114.637 114.554 0.137 0.000 2.759 63 T HA -0.293 4.137 4.350 0.132 0.000 0.269 63 T C 1.986 176.863 174.700 0.296 0.000 1.042 63 T CA 3.292 65.513 62.100 0.203 0.000 1.140 63 T CB -0.332 68.663 68.868 0.212 0.000 0.864 63 T HN 0.016 8.336 8.240 0.132 0.000 0.455 64 L N 0.239 121.649 121.223 0.313 0.000 2.240 64 L HA -0.116 4.438 4.340 0.357 0.000 0.211 64 L C 1.458 178.425 176.870 0.161 0.000 1.106 64 L CA 2.794 57.772 54.840 0.229 0.000 0.793 64 L CB -0.158 41.865 42.059 -0.060 0.000 0.927 64 L HN 0.159 8.525 8.230 0.226 0.000 0.446 65 M N 1.098 120.766 119.600 0.113 0.000 2.099 65 M HA -0.477 4.044 4.480 0.069 0.000 0.262 65 M C 1.648 177.918 176.300 -0.050 0.000 1.067 65 M CA 4.319 59.652 55.300 0.054 0.000 1.124 65 M CB -0.297 32.344 32.600 0.068 0.000 1.353 65 M HN -0.395 7.841 8.290 0.125 0.129 0.410 66 E N -0.603 119.505 120.200 -0.153 0.000 2.058 66 E HA -0.436 3.771 4.350 -0.239 0.000 0.194 66 E C 2.250 178.536 176.600 -0.525 0.000 0.997 66 E CA 3.325 59.488 56.400 -0.396 0.000 0.801 66 E CB 0.026 29.347 29.700 -0.631 0.000 0.746 66 E HN -0.048 8.254 8.360 -0.096 0.000 0.450 67 Y N 0.349 120.294 120.300 -0.591 0.000 2.070 67 Y HA -0.346 4.151 4.550 -0.088 0.000 0.279 67 Y C 2.323 178.193 175.900 -0.050 0.000 1.134 67 Y CA 3.115 61.118 58.100 -0.161 0.000 1.113 67 Y CB 0.101 38.696 38.460 0.225 0.000 0.981 67 Y HN 0.101 8.101 8.280 -0.272 0.117 0.487 68 L N -2.418 118.688 121.223 -0.195 0.000 2.127 68 L HA -0.383 3.708 4.340 -0.414 0.000 0.211 68 L C 2.173 178.913 176.870 -0.217 0.000 1.089 68 L CA 2.943 57.638 54.840 -0.242 0.000 0.757 68 L CB -1.060 40.971 42.059 -0.045 0.000 0.899 68 L HN 0.318 8.462 8.230 0.055 0.119 0.434 69 E N -4.285 115.818 120.200 -0.162 0.000 2.274 69 E HA -0.223 4.041 4.350 -0.143 0.000 0.194 69 E C 0.103 176.620 176.600 -0.137 0.000 0.996 69 E CA 1.367 57.684 56.400 -0.138 0.000 0.840 69 E CB 0.290 29.932 29.700 -0.096 0.000 0.772 69 E HN -0.144 8.135 8.360 -0.135 0.000 0.491 70 N N -2.524 116.091 118.700 -0.141 0.000 2.932 70 N HA 0.327 4.991 4.740 -0.128 0.000 0.242 70 N C -2.414 173.055 175.510 -0.068 0.000 1.351 70 N CA -1.435 51.558 53.050 -0.096 0.000 0.785 70 N CB 0.842 39.316 38.487 -0.022 0.000 1.501 70 N HN -0.660 7.486 8.380 -0.177 0.128 0.584 71 P HA -0.015 4.314 4.420 -0.229 -0.046 0.218 71 P C 1.291 178.668 177.300 0.129 0.000 1.152 71 P CA 1.797 64.739 63.100 -0.262 0.000 0.826 71 P CB 0.814 32.076 31.700 -0.730 0.000 0.790 72 K N -1.449 118.993 120.400 0.069 0.000 2.063 72 K HA -0.270 4.288 4.320 0.124 -0.163 0.208 72 K C 2.649 179.315 176.600 0.110 0.000 1.048 72 K CA 3.631 59.976 56.287 0.096 0.000 0.928 72 K CB -0.406 32.126 32.500 0.054 0.000 0.713 72 K HN -0.125 8.123 8.250 -0.003 0.000 0.442 73 K N -1.551 118.915 120.400 0.109 0.000 2.062 73 K HA -0.213 4.158 4.320 0.084 0.000 0.205 73 K C 2.558 179.266 176.600 0.179 0.000 1.051 73 K CA 1.845 58.202 56.287 0.117 0.000 0.941 73 K CB -0.094 32.464 32.500 0.098 0.000 0.719 73 K HN -0.408 8.231 8.250 0.085 -0.338 0.440 74 Y N -1.506 118.861 120.300 0.111 0.000 2.242 74 Y HA -0.261 4.351 4.550 0.104 0.000 0.291 74 Y C 0.017 176.010 175.900 0.155 0.000 1.137 74 Y CA 2.338 60.531 58.100 0.156 0.000 1.181 74 Y CB 1.333 39.947 38.460 0.256 0.000 0.989 74 Y HN -0.473 8.012 8.280 0.342 0.000 0.527 75 I N -7.904 112.791 120.570 0.210 0.000 2.499 75 I HA 0.550 4.672 4.170 -0.080 0.000 0.288 75 I C -2.766 173.400 176.117 0.082 0.000 1.048 75 I CA -3.497 57.843 61.300 0.066 0.000 1.062 75 I CB 2.493 40.545 38.000 0.087 0.000 1.238 75 I HN -0.326 8.095 8.210 0.353 0.000 0.426 76 P HA 0.066 4.507 4.420 0.035 0.000 0.268 76 P C 0.093 177.415 177.300 0.037 0.000 1.485 76 P CA 0.071 63.185 63.100 0.022 0.000 1.102 76 P CB -1.443 30.252 31.700 -0.008 0.000 1.501 77 G N 3.621 112.458 108.800 0.061 0.000 2.192 77 G HA2 -0.269 3.726 3.960 0.058 0.000 0.193 77 G HA3 -0.269 3.720 3.960 0.048 0.000 0.193 77 G C -0.392 174.562 174.900 0.090 0.000 0.999 77 G CA -0.340 44.798 45.100 0.063 0.000 0.659 77 G HN -0.165 8.170 8.290 0.076 0.000 0.503 78 T N 5.071 119.703 114.554 0.130 0.000 2.751 78 T HA -0.320 4.126 4.350 0.160 0.000 0.279 78 T C 0.437 175.239 174.700 0.170 0.000 0.941 78 T CA 1.950 64.162 62.100 0.186 0.000 1.192 78 T CB -0.081 68.979 68.868 0.319 0.000 0.883 78 T HN -0.297 8.025 8.240 0.136 0.000 0.534 79 K N 7.414 127.902 120.400 0.147 0.000 1.985 79 K HA -0.328 4.050 4.320 0.097 0.000 0.210 79 K C 0.372 177.047 176.600 0.126 0.000 1.047 79 K CA 2.284 58.643 56.287 0.119 0.000 0.932 79 K CB -0.108 32.456 32.500 0.107 0.000 0.716 79 K HN 0.162 8.499 8.250 0.144 0.000 0.439 80 M N -2.061 117.637 119.600 0.164 0.000 3.671 80 M HA -0.354 4.233 4.480 0.179 0.000 0.160 80 M C -0.948 175.433 176.300 0.134 0.000 1.471 80 M CA 0.274 55.676 55.300 0.169 0.000 0.982 80 M CB -0.469 32.256 32.600 0.209 0.000 1.317 80 M HN -0.059 8.347 8.290 0.192 0.000 0.466 81 I N 6.395 127.041 120.570 0.126 0.000 2.501 81 I HA -0.231 4.002 4.170 0.104 0.000 0.305 81 I C -0.992 175.248 176.117 0.205 0.000 1.197 81 I CA 0.954 62.326 61.300 0.121 0.000 1.793 81 I CB -2.083 35.967 38.000 0.084 0.000 1.521 81 I HN 0.295 8.574 8.210 0.115 0.000 0.843 82 F N 6.549 126.491 119.950 -0.013 0.000 2.065 82 F HA -0.012 4.500 4.527 -0.025 0.000 0.343 82 F C 0.138 175.913 175.800 -0.042 0.000 0.923 82 F CA 0.880 58.863 58.000 -0.029 0.000 1.107 82 F CB 1.289 40.269 39.000 -0.034 0.000 1.331 82 F HN 0.289 8.633 8.300 0.171 0.058 0.578 83 A N 0.017 122.772 122.820 -0.109 0.000 3.292 83 A HA -0.401 3.800 4.320 -0.199 0.000 0.273 83 A C -1.354 176.024 177.584 -0.343 0.000 1.153 83 A CA 1.499 53.410 52.037 -0.211 0.000 0.998 83 A CB -0.967 17.967 19.000 -0.109 0.000 0.977 83 A HN 0.029 8.207 8.150 0.046 0.000 0.707 84 G N -4.964 103.458 108.800 -0.630 0.000 2.559 84 G HA2 0.211 3.936 3.960 -0.390 0.000 0.291 84 G HA3 0.211 3.930 3.960 -0.401 0.000 0.291 84 G C -2.855 171.514 174.900 -0.885 0.000 1.424 84 G CA -0.199 44.565 45.100 -0.559 0.000 0.786 84 G HN -0.596 6.976 8.290 -1.012 0.110 0.485 85 I N -0.383 119.922 120.570 -0.442 0.000 2.933 85 I HA 0.298 4.307 4.170 -0.269 0.000 0.306 85 I C -0.343 175.734 176.117 -0.067 0.000 1.516 85 I CA -1.064 60.100 61.300 -0.227 0.000 0.819 85 I CB -0.282 37.691 38.000 -0.045 0.000 2.085 85 I HN 0.434 8.473 8.210 -0.285 0.000 0.621 86 K N 0.035 120.394 120.400 -0.069 0.000 9.127 86 K HA -0.450 3.856 4.320 -0.023 0.000 0.501 86 K C -0.678 175.905 176.600 -0.028 0.000 0.371 86 K CA 2.210 58.484 56.287 -0.021 0.000 1.951 86 K CB -0.952 31.562 32.500 0.023 0.000 0.721 86 K HN 0.595 8.763 8.250 -0.135 0.000 1.023 87 K N -2.543 117.844 120.400 -0.022 0.000 2.597 87 K HA 0.328 4.635 4.320 -0.023 0.000 0.282 87 K C -0.970 175.623 176.600 -0.011 0.000 0.975 87 K CA -1.006 55.271 56.287 -0.016 0.000 0.867 87 K CB 2.420 34.918 32.500 -0.004 0.000 1.465 87 K HN -0.285 7.866 8.250 -0.017 0.088 0.417 88 K N -0.823 119.571 120.400 -0.010 0.000 2.519 88 K HA -0.241 4.074 4.320 -0.008 0.000 0.196 88 K C 0.867 177.473 176.600 0.009 0.000 1.041 88 K CA 2.191 58.475 56.287 -0.004 0.000 0.954 88 K CB -0.668 31.829 32.500 -0.004 0.000 0.774 88 K HN 0.527 8.770 8.250 -0.012 0.000 0.480 89 T N 1.753 116.314 114.554 0.012 0.000 2.732 89 T HA -0.241 4.121 4.350 0.019 0.000 0.261 89 T C 1.781 176.500 174.700 0.031 0.000 1.040 89 T CA 3.876 65.987 62.100 0.019 0.000 1.145 89 T CB -0.658 68.219 68.868 0.015 0.000 0.866 89 T HN -0.110 8.070 8.240 0.007 0.065 0.427 90 E N 1.041 121.261 120.200 0.034 0.000 2.130 90 E HA -0.317 4.065 4.350 0.053 0.000 0.196 90 E C 2.467 179.111 176.600 0.074 0.000 0.998 90 E CA 2.821 59.253 56.400 0.053 0.000 0.806 90 E CB -1.149 28.585 29.700 0.058 0.000 0.738 90 E HN -0.451 7.924 8.360 0.025 0.000 0.459 91 R N -0.165 120.368 120.500 0.056 0.000 2.096 91 R HA -0.370 4.017 4.340 0.079 0.000 0.229 91 R C 1.969 178.317 176.300 0.080 0.000 1.134 91 R CA 3.043 59.180 56.100 0.062 0.000 0.917 91 R CB -0.427 29.888 30.300 0.026 0.000 0.832 91 R HN -0.739 7.528 8.270 0.035 0.024 0.430 92 E N -2.412 117.823 120.200 0.060 0.000 2.150 92 E HA -0.330 4.060 4.350 0.068 0.000 0.193 92 E C 2.171 178.809 176.600 0.062 0.000 0.985 92 E CA 2.638 59.073 56.400 0.058 0.000 0.814 92 E CB -0.936 28.788 29.700 0.039 0.000 0.752 92 E HN -0.659 7.727 8.360 0.045 0.000 0.466 93 D N 1.344 121.784 120.400 0.066 0.000 2.104 93 D HA -0.254 4.423 4.640 0.061 0.000 0.194 93 D C 2.461 178.843 176.300 0.136 0.000 0.994 93 D CA 3.370 57.416 54.000 0.077 0.000 0.830 93 D CB -0.297 40.539 40.800 0.060 0.000 0.959 93 D HN 0.339 8.745 8.370 0.059 0.000 0.452 94 L N -0.237 121.093 121.223 0.178 0.000 2.012 94 L HA -0.377 4.242 4.340 0.464 0.000 0.210 94 L C 1.696 178.686 176.870 0.200 0.000 1.073 94 L CA 3.523 58.543 54.840 0.300 0.000 0.748 94 L CB -0.239 42.000 42.059 0.299 0.000 0.891 94 L HN 0.139 8.346 8.230 0.145 0.110 0.431 95 I N -1.269 119.374 120.570 0.121 0.000 2.127 95 I HA -0.566 3.621 4.170 0.030 0.000 0.241 95 I C 1.952 177.957 176.117 -0.186 0.000 1.075 95 I CA 2.860 64.166 61.300 0.010 0.000 1.334 95 I CB -1.586 36.474 38.000 0.099 0.000 1.040 95 I HN -0.481 7.809 8.210 0.133 0.000 0.405 96 A N -1.204 121.577 122.820 -0.065 0.000 2.066 96 A HA -0.262 3.969 4.320 -0.149 0.000 0.218 96 A C 1.792 179.337 177.584 -0.065 0.000 1.157 96 A CA 2.481 54.469 52.037 -0.083 0.000 0.670 96 A CB -0.551 18.438 19.000 -0.018 0.000 0.804 96 A HN 0.129 8.286 8.150 0.011 0.000 0.453 97 Y N 0.722 120.950 120.300 -0.120 0.000 2.092 97 Y HA -0.374 4.110 4.550 -0.110 0.000 0.282 97 Y C 1.788 177.564 175.900 -0.207 0.000 1.126 97 Y CA 2.613 60.637 58.100 -0.127 0.000 1.111 97 Y CB -0.195 38.220 38.460 -0.076 0.000 0.987 97 Y HN 0.123 8.487 8.280 0.141 0.000 0.489 98 L N -1.171 119.518 121.223 -0.890 0.000 2.131 98 L HA -0.510 3.085 4.340 -1.242 0.000 0.210 98 L C 2.119 178.513 176.870 -0.795 0.000 1.092 98 L CA 2.722 56.980 54.840 -0.970 0.000 0.759 98 L CB -0.443 41.278 42.059 -0.564 0.000 0.903 98 L HN 0.367 8.291 8.230 -0.509 0.000 0.435 99 K N -2.454 117.448 120.400 -0.830 0.000 2.281 99 K HA -0.285 3.600 4.320 -0.725 0.000 0.203 99 K C 1.124 177.525 176.600 -0.331 0.000 1.046 99 K CA 1.699 57.613 56.287 -0.623 0.000 0.938 99 K CB -0.627 31.576 32.500 -0.496 0.000 0.737 99 K HN -0.019 7.745 8.250 -0.796 0.009 0.458 100 K N -2.898 117.327 120.400 -0.291 0.000 2.044 100 K HA -0.152 4.086 4.320 -0.136 0.000 0.204 100 K C 1.648 178.137 176.600 -0.184 0.000 1.049 100 K CA 1.952 58.130 56.287 -0.182 0.000 0.945 100 K CB -0.049 32.382 32.500 -0.115 0.000 0.724 100 K HN -0.178 7.690 8.250 -0.361 0.165 0.440 101 A N -2.860 119.794 122.820 -0.276 0.000 2.259 101 A HA 0.057 4.411 4.320 -0.157 -0.129 0.212 101 A C 0.694 178.195 177.584 -0.138 0.000 1.178 101 A CA 1.950 53.848 52.037 -0.231 0.000 0.734 101 A CB -0.779 17.991 19.000 -0.384 0.000 0.774 101 A HN -0.577 7.260 8.150 -0.410 0.067 0.481 102 T N -5.414 109.070 114.554 -0.117 0.000 3.129 102 T HA 0.043 4.391 4.350 -0.003 0.000 0.267 102 T C 0.096 174.780 174.700 -0.027 0.000 1.018 102 T CA 0.482 62.564 62.100 -0.031 0.000 0.903 102 T CB 0.009 68.897 68.868 0.034 0.000 1.067 102 T HN -0.383 7.658 8.240 -0.178 0.092 0.549 103 N N -1.451 117.220 118.700 -0.047 0.000 2.011 103 N HA 0.043 4.773 4.740 -0.017 0.000 0.254 103 N C 0.083 175.575 175.510 -0.031 0.000 1.205 103 N CA 0.387 53.418 53.050 -0.031 0.000 0.783 103 N CB 1.374 39.842 38.487 -0.032 0.000 1.472 103 N HN 0.147 8.333 8.380 -0.070 0.152 0.524 104 E N 0.000 120.174 120.200 -0.043 0.000 2.725 104 E HA 0.000 4.335 4.350 -0.024 0.000 0.291 104 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 104 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 104 E HN 0.000 8.213 8.360 -0.062 0.110 0.440