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 2kc8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYFLDFDER ALKEWRKLGS TVREQLKKKL VEVLESPRIE ANKLRGMPDC DATA SEQUENCE YKIKLRSSGY RLVYQVIDEK VVVFVISVGK AEASEVYSEA VKRIL 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 M HA 0.000 4.448 4.480 -0.054 0.000 0.227 1 M C 0.000 176.207 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 A N 3.562 126.316 122.820 -0.110 0.000 1.878 2 A HA 0.052 4.249 4.320 -0.205 0.000 0.213 2 A C -0.141 177.257 177.584 -0.309 0.000 1.192 2 A CA 1.690 53.640 52.037 -0.146 0.000 0.619 2 A CB 0.932 19.941 19.000 0.015 0.000 0.837 2 A HN 0.510 8.632 8.150 -0.047 0.000 0.446 3 Y N -2.316 117.791 120.300 -0.322 0.000 2.310 3 Y HA -0.074 4.344 4.550 -0.393 -0.104 0.326 3 Y C -0.454 175.243 175.900 -0.339 0.000 1.151 3 Y CA 0.888 58.798 58.100 -0.316 0.000 1.195 3 Y CB 0.986 39.370 38.460 -0.127 0.000 1.210 3 Y HN -0.460 7.810 8.280 0.159 0.105 0.483 4 F N 0.959 120.982 119.950 0.122 0.000 2.368 4 F HA 0.052 4.623 4.527 0.073 0.000 0.308 4 F C -0.491 175.374 175.800 0.109 0.000 1.198 4 F CA -0.235 57.818 58.000 0.088 0.000 1.130 4 F CB 0.968 40.001 39.000 0.054 0.000 1.300 4 F HN 0.258 8.480 8.300 -0.130 0.000 0.537 5 L N -0.068 121.344 121.223 0.315 0.000 2.333 5 L HA 0.475 4.910 4.340 0.158 0.000 0.280 5 L C -1.618 175.407 176.870 0.259 0.000 1.004 5 L CA -0.989 53.983 54.840 0.221 0.000 0.820 5 L CB 2.389 44.569 42.059 0.202 0.000 1.247 5 L HN 0.057 8.499 8.230 0.353 0.000 0.416 6 D N 6.519 127.058 120.400 0.233 0.000 2.671 6 D HA 0.287 5.138 4.640 0.353 0.000 0.232 6 D C -2.182 174.333 176.300 0.358 0.000 1.114 6 D CA -0.458 53.742 54.000 0.334 0.000 0.858 6 D CB 4.460 45.429 40.800 0.282 0.000 1.544 6 D HN 0.361 8.819 8.370 0.148 0.000 0.471 7 F N -0.722 119.494 119.950 0.444 0.000 2.569 7 F HA 0.213 5.104 4.527 0.338 -0.161 0.312 7 F C -0.511 175.562 175.800 0.454 0.000 1.109 7 F CA -1.204 57.046 58.000 0.417 0.000 0.919 7 F CB 4.241 43.505 39.000 0.440 0.000 1.211 7 F HN 0.159 8.815 8.300 0.594 0.000 0.446 8 D N 4.402 125.126 120.400 0.540 0.000 2.455 8 D HA -0.097 4.872 4.640 0.549 0.000 0.241 8 D C 1.129 177.594 176.300 0.275 0.000 1.138 8 D CA 0.034 54.279 54.000 0.407 0.000 0.877 8 D CB 1.983 42.881 40.800 0.164 0.000 1.187 8 D HN 0.269 8.800 8.370 0.267 0.000 0.451 9 E N 4.284 124.598 120.200 0.191 0.000 2.130 9 E HA -0.379 4.007 4.350 0.061 0.000 0.196 9 E C 1.825 178.434 176.600 0.014 0.000 0.998 9 E CA 3.882 60.330 56.400 0.079 0.000 0.806 9 E CB 0.064 29.800 29.700 0.059 0.000 0.738 9 E HN 0.601 9.089 8.360 0.213 0.000 0.459 10 R N -1.991 118.535 120.500 0.043 0.000 2.075 10 R HA -0.223 4.104 4.340 -0.020 0.000 0.232 10 R C 2.177 178.475 176.300 -0.004 0.000 1.126 10 R CA 2.566 58.672 56.100 0.010 0.000 0.963 10 R CB -0.209 30.110 30.300 0.032 0.000 0.858 10 R HN -0.633 7.989 8.270 0.084 -0.301 0.435 11 A N 0.136 123.000 122.820 0.074 0.000 1.978 11 A HA -0.232 4.171 4.320 0.138 0.000 0.220 11 A C 1.810 179.381 177.584 -0.021 0.000 1.170 11 A CA 2.805 54.937 52.037 0.159 0.000 0.636 11 A CB -0.611 18.610 19.000 0.368 0.000 0.810 11 A HN -0.014 8.427 8.150 0.111 -0.225 0.448 12 L N -3.235 117.815 121.223 -0.289 0.000 2.042 12 L HA -0.368 2.563 4.340 -2.349 0.000 0.210 12 L C 2.192 178.412 176.870 -1.084 0.000 1.076 12 L CA 3.778 57.932 54.840 -1.144 0.000 0.749 12 L CB -0.537 41.064 42.059 -0.763 0.000 0.893 12 L HN -0.093 7.986 8.230 -0.082 0.102 0.432 13 K N -2.852 117.246 120.400 -0.503 0.000 2.228 13 K HA -0.194 3.871 4.320 -0.426 0.000 0.202 13 K C 2.695 179.146 176.600 -0.247 0.000 1.051 13 K CA 1.842 57.917 56.287 -0.353 0.000 0.960 13 K CB -0.935 31.453 32.500 -0.187 0.000 0.743 13 K HN -0.583 7.355 8.250 -0.330 0.114 0.458 14 E N -0.731 119.374 120.200 -0.159 0.000 2.077 14 E HA -0.249 4.105 4.350 0.008 0.000 0.193 14 E C 1.905 178.540 176.600 0.059 0.000 0.989 14 E CA 2.762 59.159 56.400 -0.004 0.000 0.800 14 E CB -0.469 29.282 29.700 0.086 0.000 0.746 14 E HN -0.348 7.786 8.360 -0.168 0.125 0.452 15 W N -2.901 118.390 121.300 -0.015 0.000 2.519 15 W HA -0.120 4.522 4.660 -0.031 0.000 0.266 15 W C 2.021 178.501 176.519 -0.063 0.000 1.253 15 W CA 1.225 58.539 57.345 -0.051 0.000 1.274 15 W CB -0.583 28.814 29.460 -0.104 0.000 1.114 15 W HN -0.251 7.883 8.180 -0.076 0.000 0.596 16 R N -1.426 118.983 120.500 -0.150 0.000 2.153 16 R HA -0.144 4.229 4.340 0.055 0.000 0.218 16 R C 1.118 177.406 176.300 -0.020 0.000 1.072 16 R CA 1.206 57.256 56.100 -0.084 0.000 0.990 16 R CB -0.715 29.456 30.300 -0.215 0.000 0.889 16 R HN -0.759 7.133 8.270 -0.394 0.141 0.452 17 K N -4.154 116.236 120.400 -0.016 0.000 2.444 17 K HA -0.007 4.315 4.320 0.003 0.000 0.193 17 K C -0.305 176.319 176.600 0.040 0.000 1.024 17 K CA 0.155 56.449 56.287 0.012 0.000 1.077 17 K CB -0.477 32.030 32.500 0.013 0.000 0.833 17 K HN -0.433 7.659 8.250 -0.032 0.138 0.517 18 L N -4.020 117.220 121.223 0.028 0.000 2.304 18 L HA 0.314 4.657 4.340 0.004 0.000 0.268 18 L C -0.028 176.787 176.870 -0.092 0.000 1.010 18 L CA -1.731 53.081 54.840 -0.047 0.000 0.813 18 L CB 1.452 43.422 42.059 -0.149 0.000 1.315 18 L HN -0.833 7.247 8.230 0.041 0.175 0.445 19 G N -2.823 105.864 108.800 -0.188 0.000 2.353 19 G HA2 -0.032 3.889 3.960 -0.064 0.000 0.239 19 G HA3 -0.032 3.838 3.960 -0.150 0.000 0.239 19 G C 0.527 175.365 174.900 -0.103 0.000 1.295 19 G CA -0.040 44.983 45.100 -0.127 0.000 0.884 19 G HN 0.097 8.203 8.290 -0.307 0.000 0.537 20 S N 3.353 119.022 115.700 -0.051 0.000 2.370 20 S HA -0.366 4.093 4.470 -0.018 0.000 0.226 20 S C 1.680 176.246 174.600 -0.057 0.000 1.033 20 S CA 3.489 61.668 58.200 -0.035 0.000 1.011 20 S CB 0.080 63.269 63.200 -0.018 0.000 0.852 20 S HN 0.425 8.713 8.310 -0.037 0.000 0.457 21 T N 2.015 116.533 114.554 -0.059 0.000 2.985 21 T HA -0.106 4.214 4.350 -0.050 0.000 0.266 21 T C 1.587 176.242 174.700 -0.074 0.000 1.076 21 T CA 3.322 65.389 62.100 -0.055 0.000 1.135 21 T CB -0.430 68.415 68.868 -0.038 0.000 0.890 21 T HN -0.064 8.143 8.240 -0.055 0.000 0.480 22 V N 1.889 121.733 119.914 -0.118 0.000 2.358 22 V HA -0.371 3.685 4.120 -0.108 0.000 0.246 22 V C 1.176 177.198 176.094 -0.120 0.000 1.047 22 V CA 4.283 66.485 62.300 -0.163 0.000 1.035 22 V CB -0.462 31.116 31.823 -0.408 0.000 0.658 22 V HN -0.826 7.149 8.190 -0.129 0.137 0.452 23 R N -1.139 119.293 120.500 -0.113 0.000 2.115 23 R HA -0.309 3.987 4.340 -0.073 0.000 0.230 23 R C 1.992 178.216 176.300 -0.126 0.000 1.111 23 R CA 3.410 59.446 56.100 -0.107 0.000 0.976 23 R CB -0.678 29.549 30.300 -0.122 0.000 0.870 23 R HN -0.321 7.879 8.270 -0.116 0.000 0.445 24 E N -0.817 119.320 120.200 -0.105 0.000 2.152 24 E HA -0.230 4.048 4.350 -0.120 0.000 0.192 24 E C 2.585 179.144 176.600 -0.069 0.000 0.983 24 E CA 2.386 58.730 56.400 -0.094 0.000 0.818 24 E CB -0.917 28.740 29.700 -0.073 0.000 0.758 24 E HN -0.561 7.637 8.360 -0.093 0.106 0.467 25 Q N -0.246 119.523 119.800 -0.052 0.000 2.050 25 Q HA -0.281 4.041 4.340 -0.030 0.000 0.202 25 Q C 2.721 178.705 176.000 -0.026 0.000 0.980 25 Q CA 2.977 58.761 55.803 -0.031 0.000 0.840 25 Q CB -0.018 28.712 28.738 -0.014 0.000 0.898 25 Q HN -0.548 7.688 8.270 -0.056 0.000 0.424 26 L N -1.131 120.079 121.223 -0.023 0.000 2.042 26 L HA -0.426 3.921 4.340 0.012 0.000 0.210 26 L C 2.106 178.958 176.870 -0.030 0.000 1.076 26 L CA 2.858 57.696 54.840 -0.003 0.000 0.749 26 L CB -0.504 41.573 42.059 0.031 0.000 0.893 26 L HN -0.482 7.729 8.230 -0.031 0.000 0.432 27 K N -1.192 119.170 120.400 -0.063 0.000 2.103 27 K HA -0.396 3.887 4.320 -0.061 0.000 0.207 27 K C 2.567 179.127 176.600 -0.067 0.000 1.048 27 K CA 3.531 59.772 56.287 -0.078 0.000 0.930 27 K CB -0.316 32.111 32.500 -0.122 0.000 0.716 27 K HN -0.135 7.992 8.250 -0.080 0.074 0.444 28 K N -2.257 118.107 120.400 -0.059 0.000 2.228 28 K HA -0.193 4.093 4.320 -0.057 0.000 0.202 28 K C 2.143 178.707 176.600 -0.060 0.000 1.051 28 K CA 2.211 58.465 56.287 -0.055 0.000 0.960 28 K CB -0.663 31.810 32.500 -0.044 0.000 0.743 28 K HN -0.395 7.714 8.250 -0.056 0.107 0.458 29 K N -0.524 119.841 120.400 -0.058 0.000 2.366 29 K HA -0.130 4.151 4.320 -0.065 0.000 0.198 29 K C 2.389 178.916 176.600 -0.122 0.000 1.044 29 K CA 1.277 57.523 56.287 -0.069 0.000 0.973 29 K CB -0.526 31.951 32.500 -0.038 0.000 0.767 29 K HN -0.473 7.639 8.250 -0.047 0.110 0.475 30 L N -0.775 120.374 121.223 -0.122 0.000 2.162 30 L HA -0.099 4.078 4.340 -0.271 0.000 0.205 30 L C 1.653 178.432 176.870 -0.152 0.000 1.086 30 L CA 2.620 57.356 54.840 -0.174 0.000 0.778 30 L CB -0.028 41.958 42.059 -0.122 0.000 0.928 30 L HN -0.405 7.669 8.230 -0.088 0.103 0.446 31 V N 0.193 120.046 119.914 -0.102 0.000 2.490 31 V HA -0.380 3.693 4.120 -0.078 0.000 0.250 31 V C 1.068 177.104 176.094 -0.097 0.000 1.061 31 V CA 3.412 65.662 62.300 -0.083 0.000 1.064 31 V CB -0.038 31.750 31.823 -0.059 0.000 0.670 31 V HN -0.306 7.746 8.190 -0.088 0.085 0.461 32 E N -2.657 117.478 120.200 -0.107 0.000 2.152 32 E HA -0.227 4.069 4.350 -0.090 0.000 0.192 32 E C 2.297 178.803 176.600 -0.156 0.000 0.983 32 E CA 2.543 58.877 56.400 -0.110 0.000 0.818 32 E CB -0.402 29.244 29.700 -0.091 0.000 0.758 32 E HN -0.742 7.546 8.360 -0.104 0.010 0.467 33 V N -4.928 114.852 119.914 -0.223 0.000 2.719 33 V HA -0.093 4.068 4.120 -0.284 -0.212 0.252 33 V C 0.685 176.585 176.094 -0.324 0.000 1.065 33 V CA 2.022 64.128 62.300 -0.323 0.000 1.086 33 V CB 0.051 31.552 31.823 -0.537 0.000 0.700 33 V HN -0.918 7.052 8.190 -0.222 0.087 0.467 34 L N -3.375 117.712 121.223 -0.227 0.000 2.456 34 L HA -0.209 4.031 4.340 -0.167 0.000 0.224 34 L C 1.316 178.145 176.870 -0.067 0.000 1.148 34 L CA 1.382 56.141 54.840 -0.135 0.000 0.825 34 L CB -0.481 41.534 42.059 -0.073 0.000 0.937 34 L HN -0.204 7.875 8.230 -0.206 0.028 0.450 35 E N 0.321 120.461 120.200 -0.100 0.000 2.079 35 E HA 0.002 4.344 4.350 -0.013 0.000 0.191 35 E C -0.273 176.287 176.600 -0.067 0.000 0.961 35 E CA 0.922 57.289 56.400 -0.054 0.000 0.823 35 E CB 1.244 30.907 29.700 -0.062 0.000 0.789 35 E HN -0.636 7.456 8.360 -0.138 0.185 0.459 36 S N -0.975 114.634 115.700 -0.153 0.000 2.571 36 S HA 0.431 4.802 4.470 -0.166 0.000 0.238 36 S C -1.956 172.478 174.600 -0.277 0.000 1.153 36 S CA -2.040 56.053 58.200 -0.178 0.000 1.141 36 S CB 1.533 64.671 63.200 -0.105 0.000 1.133 36 S HN -0.588 7.548 8.310 -0.174 0.069 0.464 37 P HA 0.110 4.310 4.420 -0.379 -0.006 0.251 37 P C -1.115 175.944 177.300 -0.402 0.000 1.223 37 P CA 0.479 63.330 63.100 -0.414 0.000 0.796 37 P CB 0.618 31.976 31.700 -0.570 0.000 1.068 38 R N -0.765 119.519 120.500 -0.359 0.000 2.870 38 R HA 0.065 3.947 4.340 -0.763 0.000 0.254 38 R C -1.138 174.924 176.300 -0.396 0.000 1.392 38 R CA -0.590 55.264 56.100 -0.410 0.000 1.322 38 R CB -0.965 29.271 30.300 -0.106 0.000 1.205 38 R HN -0.059 7.982 8.270 -0.279 0.062 0.597 39 I N 6.168 126.352 120.570 -0.644 0.000 2.317 39 I HA 0.048 4.116 4.170 -0.170 0.000 0.286 39 I C 0.348 176.400 176.117 -0.108 0.000 1.119 39 I CA -0.993 60.133 61.300 -0.290 0.000 1.228 39 I CB -0.878 37.009 38.000 -0.188 0.000 1.476 39 I HN -0.134 7.323 8.210 -1.212 0.025 0.514 40 E N 8.250 128.470 120.200 0.033 0.000 2.219 40 E HA -0.404 4.179 4.350 0.389 0.000 0.198 40 E C 1.261 177.938 176.600 0.129 0.000 0.998 40 E CA 3.081 59.588 56.400 0.178 0.000 0.818 40 E CB -0.968 28.796 29.700 0.107 0.000 0.741 40 E HN 0.020 8.368 8.360 -0.020 0.000 0.477 41 A N 0.397 123.259 122.820 0.071 0.000 1.933 41 A HA -0.211 4.136 4.320 0.045 0.000 0.218 41 A C 0.844 178.473 177.584 0.075 0.000 1.175 41 A CA 2.215 54.284 52.037 0.054 0.000 0.628 41 A CB -0.549 18.468 19.000 0.028 0.000 0.814 41 A HN 0.239 8.389 8.150 0.040 0.024 0.444 42 N N -2.991 115.779 118.700 0.117 0.000 2.268 42 N HA 0.107 4.899 4.740 0.087 0.000 0.204 42 N C -0.946 174.688 175.510 0.206 0.000 1.124 42 N CA -0.578 52.555 53.050 0.139 0.000 0.838 42 N CB 0.218 38.788 38.487 0.138 0.000 0.994 42 N HN -0.241 8.070 8.380 0.115 0.137 0.489 43 K N -0.832 119.697 120.400 0.214 0.000 2.469 43 K HA -0.224 4.096 4.320 -0.186 -0.112 0.274 43 K C -0.528 176.007 176.600 -0.109 0.000 0.983 43 K CA 0.768 57.051 56.287 -0.006 0.000 0.974 43 K CB 0.435 32.911 32.500 -0.039 0.000 0.913 43 K HN -0.791 7.381 8.250 0.198 0.196 0.493 44 L N 0.359 121.437 121.223 -0.241 0.000 2.468 44 L HA 0.075 4.349 4.340 -0.110 0.000 0.254 44 L C -0.107 176.686 176.870 -0.129 0.000 1.171 44 L CA -0.521 54.218 54.840 -0.168 0.000 0.809 44 L CB 1.766 43.701 42.059 -0.207 0.000 1.155 44 L HN -0.005 7.964 8.230 -0.435 0.000 0.473 45 R N 2.122 122.569 120.500 -0.089 0.000 2.522 45 R HA 0.033 4.335 4.340 -0.065 0.000 0.290 45 R C -0.255 176.007 176.300 -0.064 0.000 1.216 45 R CA 0.079 56.140 56.100 -0.065 0.000 1.250 45 R CB -0.814 29.460 30.300 -0.044 0.000 1.143 45 R HN 0.459 8.681 8.270 -0.080 0.000 0.553 46 G N 4.655 113.411 108.800 -0.075 0.000 3.033 46 G HA2 -0.229 3.701 3.960 -0.051 0.000 0.196 46 G HA3 -0.229 3.698 3.960 -0.055 0.000 0.196 46 G C -0.862 173.990 174.900 -0.079 0.000 1.078 46 G CA -0.308 44.754 45.100 -0.063 0.000 0.805 46 G HN -0.158 8.080 8.290 -0.087 0.000 0.472 47 M N 2.821 122.354 119.600 -0.111 0.000 2.047 47 M HA 0.520 4.941 4.480 -0.099 0.000 0.342 47 M C -1.658 174.517 176.300 -0.209 0.000 1.058 47 M CA -3.736 51.484 55.300 -0.133 0.000 0.991 47 M CB -0.501 32.017 32.600 -0.136 0.000 1.474 47 M HN -0.330 7.888 8.290 -0.121 0.000 0.419 48 P HA -0.012 4.252 4.420 -0.260 0.000 0.233 48 P C -0.576 176.534 177.300 -0.317 0.000 1.167 48 P CA 1.630 64.597 63.100 -0.220 0.000 0.770 48 P CB 0.518 32.155 31.700 -0.106 0.000 0.837 49 D N -3.492 116.758 120.400 -0.250 0.000 2.350 49 D HA -0.004 4.578 4.640 -0.097 0.000 0.213 49 D C -1.381 174.724 176.300 -0.325 0.000 1.031 49 D CA 1.729 55.621 54.000 -0.181 0.000 0.861 49 D CB 0.037 40.812 40.800 -0.042 0.000 0.926 49 D HN -0.040 8.156 8.370 -0.190 0.060 0.520 50 C N -1.607 117.372 119.300 -0.535 0.000 2.493 50 C HA 0.924 5.334 4.460 -0.437 -0.213 0.326 50 C C -1.504 172.966 174.990 -0.865 0.000 1.200 50 C CA -1.541 57.153 59.018 -0.542 0.000 1.739 50 C CB 2.418 29.973 27.740 -0.308 0.000 2.300 50 C HN -0.634 7.108 8.230 -0.522 0.174 0.500 51 Y N -0.052 119.888 120.300 -0.601 0.000 2.609 51 Y HA 0.321 4.807 4.550 -0.283 -0.105 0.342 51 Y C -1.364 174.303 175.900 -0.389 0.000 1.058 51 Y CA -1.399 56.398 58.100 -0.505 0.000 1.055 51 Y CB 4.277 42.373 38.460 -0.607 0.000 1.292 51 Y HN 0.812 8.662 8.280 -0.717 0.000 0.476 52 K N -0.147 120.260 120.400 0.011 0.000 2.376 52 K HA 0.790 5.328 4.320 0.060 -0.182 0.257 52 K C -1.105 175.573 176.600 0.130 0.000 0.939 52 K CA -1.213 55.108 56.287 0.057 0.000 0.809 52 K CB 1.951 34.466 32.500 0.026 0.000 1.121 52 K HN 0.266 8.559 8.250 0.071 0.000 0.425 53 I N 2.787 123.457 120.570 0.167 0.000 2.525 53 I HA 0.390 4.631 4.170 0.118 0.000 0.301 53 I C -1.386 174.793 176.117 0.103 0.000 0.992 53 I CA -1.396 59.987 61.300 0.138 0.000 1.162 53 I CB 3.050 41.136 38.000 0.144 0.000 1.332 53 I HN 0.638 8.961 8.210 0.188 0.000 0.458 54 K N 2.639 123.088 120.400 0.081 0.000 2.508 54 K HA 0.594 5.095 4.320 0.095 -0.125 0.260 54 K C -1.327 175.315 176.600 0.070 0.000 0.949 54 K CA -1.819 54.514 56.287 0.077 0.000 0.834 54 K CB 3.693 36.228 32.500 0.058 0.000 1.365 54 K HN -0.175 8.117 8.250 0.071 0.000 0.437 55 L N 2.549 123.823 121.223 0.085 0.000 2.257 55 L HA 0.349 4.725 4.340 0.060 0.000 0.290 55 L C 0.663 177.572 176.870 0.065 0.000 1.044 55 L CA -1.154 53.733 54.840 0.079 0.000 0.810 55 L CB 0.563 42.689 42.059 0.112 0.000 1.193 55 L HN 0.566 8.859 8.230 0.105 0.000 0.425 56 R N 5.666 126.194 120.500 0.046 0.000 2.083 56 R HA -0.307 4.052 4.340 0.031 0.000 0.237 56 R C 1.120 177.442 176.300 0.037 0.000 1.137 56 R CA 2.595 58.715 56.100 0.034 0.000 0.951 56 R CB -0.591 29.724 30.300 0.025 0.000 0.851 56 R HN 0.919 9.214 8.270 0.041 0.000 0.434 57 S N -3.469 112.256 115.700 0.043 0.000 2.441 57 S HA 0.059 4.550 4.470 0.035 0.000 0.224 57 S C 1.192 175.833 174.600 0.068 0.000 1.043 57 S CA 0.934 59.161 58.200 0.044 0.000 0.948 57 S CB 0.421 63.643 63.200 0.036 0.000 0.810 57 S HN 0.180 8.516 8.310 0.044 0.000 0.504 58 S N 1.414 117.174 115.700 0.099 0.000 2.406 58 S HA -0.098 4.467 4.470 0.158 0.000 0.228 58 S C 1.070 175.800 174.600 0.215 0.000 1.020 58 S CA 1.003 59.309 58.200 0.178 0.000 0.965 58 S CB 0.172 63.488 63.200 0.195 0.000 0.798 58 S HN -0.088 8.274 8.310 0.087 0.000 0.488 59 G N -0.978 107.898 108.800 0.127 0.000 2.176 59 G HA2 -0.396 3.570 3.960 0.011 0.000 0.253 59 G HA3 -0.396 3.538 3.960 -0.042 0.000 0.253 59 G C -1.533 173.338 174.900 -0.048 0.000 0.979 59 G CA 0.552 45.661 45.100 0.016 0.000 0.641 59 G HN -0.173 8.185 8.290 0.113 0.000 0.530 60 Y N -1.054 119.267 120.300 0.033 0.000 2.374 60 Y HA -0.026 4.549 4.550 0.042 0.000 0.322 60 Y C -1.394 174.535 175.900 0.047 0.000 1.275 60 Y CA -0.174 57.952 58.100 0.043 0.000 1.307 60 Y CB 1.592 40.082 38.460 0.050 0.000 1.282 60 Y HN -0.815 7.618 8.280 0.372 0.070 0.509 61 R N -3.494 117.135 120.500 0.215 0.000 2.795 61 R HA 0.741 5.255 4.340 0.140 -0.090 0.268 61 R C -2.601 173.796 176.300 0.161 0.000 1.041 61 R CA -1.627 54.561 56.100 0.148 0.000 0.927 61 R CB 4.345 34.698 30.300 0.089 0.000 1.235 61 R HN 0.639 9.060 8.270 0.251 0.000 0.463 62 L N -0.269 121.040 121.223 0.142 0.000 2.482 62 L HA 0.818 5.418 4.340 0.156 -0.166 0.263 62 L C -2.943 174.014 176.870 0.145 0.000 0.957 62 L CA -0.878 54.055 54.840 0.154 0.000 0.836 62 L CB 4.647 46.805 42.059 0.165 0.000 1.324 62 L HN 0.438 8.746 8.230 0.130 0.000 0.406 63 V N 4.964 124.940 119.914 0.104 0.000 2.487 63 V HA 0.893 5.227 4.120 0.033 -0.194 0.298 63 V C -1.267 174.852 176.094 0.040 0.000 1.028 63 V CA -1.607 60.716 62.300 0.038 0.000 0.860 63 V CB 2.035 33.840 31.823 -0.029 0.000 0.991 63 V HN 0.553 8.799 8.190 0.093 0.000 0.427 64 Y N 3.285 123.556 120.300 -0.050 0.000 2.605 64 Y HA 0.736 5.294 4.550 -0.197 -0.126 0.343 64 Y C -2.839 173.058 175.900 -0.005 0.000 1.036 64 Y CA -3.417 54.630 58.100 -0.087 0.000 1.065 64 Y CB 3.275 41.686 38.460 -0.082 0.000 1.288 64 Y HN 0.639 8.762 8.280 -0.262 0.000 0.481 65 Q N 0.096 119.948 119.800 0.088 0.000 2.353 65 Q HA 0.814 5.357 4.340 -0.037 -0.226 0.268 65 Q C -1.340 174.834 176.000 0.290 0.000 1.045 65 Q CA -2.317 53.544 55.803 0.097 0.000 0.811 65 Q CB 4.811 33.616 28.738 0.112 0.000 1.305 65 Q HN 0.390 8.638 8.270 0.148 0.111 0.447 66 V N 6.910 126.992 119.914 0.280 0.000 2.334 66 V HA 0.071 4.397 4.120 0.344 0.000 0.267 66 V C -0.605 175.660 176.094 0.285 0.000 1.040 66 V CA 0.032 62.523 62.300 0.319 0.000 0.866 66 V CB 0.038 32.045 31.823 0.306 0.000 1.019 66 V HN 0.541 8.851 8.190 0.199 0.000 0.468 67 I N 9.418 130.175 120.570 0.311 0.000 2.291 67 I HA 0.029 4.314 4.170 0.192 0.000 0.290 67 I C -0.729 175.533 176.117 0.241 0.000 1.050 67 I CA -0.575 60.867 61.300 0.236 0.000 1.245 67 I CB 0.072 38.187 38.000 0.192 0.000 1.405 67 I HN 0.485 8.908 8.210 0.356 0.000 0.478 68 D N 7.699 128.215 120.400 0.192 0.000 2.162 68 D HA -0.215 4.524 4.640 0.163 0.000 0.203 68 D C 0.875 177.205 176.300 0.050 0.000 0.967 68 D CA 3.224 57.306 54.000 0.138 0.000 0.840 68 D CB -0.042 40.836 40.800 0.131 0.000 0.972 68 D HN 0.606 9.077 8.370 0.169 0.000 0.482 69 E N -1.183 119.052 120.200 0.057 0.000 2.077 69 E HA -0.228 4.135 4.350 0.022 0.000 0.193 69 E C 0.462 177.078 176.600 0.026 0.000 0.989 69 E CA 2.594 59.013 56.400 0.032 0.000 0.800 69 E CB -0.650 29.069 29.700 0.032 0.000 0.746 69 E HN 0.380 8.786 8.360 0.076 0.000 0.452 70 K N -3.099 117.327 120.400 0.044 0.000 2.374 70 K HA 0.086 4.429 4.320 0.037 0.000 0.196 70 K C -1.379 175.285 176.600 0.106 0.000 1.023 70 K CA -0.592 55.728 56.287 0.055 0.000 1.103 70 K CB 0.260 32.783 32.500 0.039 0.000 0.848 70 K HN -0.178 8.109 8.250 0.062 0.000 0.528 71 V N -2.733 117.197 119.914 0.027 0.000 6.029 71 V HA -0.385 3.576 4.120 -0.391 -0.076 0.242 71 V C -1.779 174.348 176.094 0.056 0.000 0.637 71 V CA 0.469 62.654 62.300 -0.193 0.000 0.603 71 V CB -1.978 29.648 31.823 -0.328 0.000 0.423 71 V HN -0.778 7.224 8.190 0.019 0.199 0.520 72 V N 1.797 121.887 119.914 0.293 0.000 3.000 72 V HA 0.513 5.091 4.120 0.396 -0.221 0.300 72 V C -2.457 173.881 176.094 0.408 0.000 1.251 72 V CA -1.907 60.622 62.300 0.383 0.000 0.972 72 V CB 4.699 36.703 31.823 0.302 0.000 1.065 72 V HN 0.103 8.486 8.190 0.322 0.000 0.431 73 V N 8.836 128.935 119.914 0.308 0.000 2.353 73 V HA 0.147 4.576 4.120 0.270 -0.147 0.264 73 V C -1.698 174.518 176.094 0.204 0.000 1.049 73 V CA -0.319 62.098 62.300 0.194 0.000 0.896 73 V CB 0.055 31.847 31.823 -0.051 0.000 1.025 73 V HN 0.438 8.796 8.190 0.280 0.000 0.475 74 F N 10.638 130.639 119.950 0.085 0.000 2.313 74 F HA 0.427 5.111 4.527 -0.031 -0.175 0.369 74 F C -1.446 174.349 175.800 -0.009 0.000 1.109 74 F CA -3.852 54.163 58.000 0.024 0.000 1.132 74 F CB 1.005 40.048 39.000 0.072 0.000 1.291 74 F HN 0.525 9.059 8.300 0.390 0.000 0.496 75 V N 9.458 129.124 119.914 -0.412 0.000 2.470 75 V HA -0.168 3.932 4.120 -0.251 -0.130 0.276 75 V C -0.734 174.997 176.094 -0.605 0.000 1.040 75 V CA 1.143 63.148 62.300 -0.491 0.000 1.008 75 V CB -0.278 31.062 31.823 -0.805 0.000 0.990 75 V HN 0.620 8.580 8.190 -0.385 0.000 0.477 76 I N 8.792 129.074 120.570 -0.479 0.000 3.172 76 I HA -0.006 3.800 4.170 -0.606 0.000 0.278 76 I C -0.008 176.040 176.117 -0.116 0.000 1.174 76 I CA 1.241 62.284 61.300 -0.428 0.000 1.445 76 I CB 1.058 38.825 38.000 -0.388 0.000 1.175 76 I HN 0.401 8.424 8.210 -0.312 0.000 0.447 77 S N -1.193 114.485 115.700 -0.038 0.000 2.541 77 S HA 0.286 4.792 4.470 0.061 0.000 0.280 77 S C -1.945 172.726 174.600 0.118 0.000 1.112 77 S CA -1.442 56.785 58.200 0.045 0.000 0.925 77 S CB 3.278 66.489 63.200 0.020 0.000 1.067 77 S HN -0.625 7.652 8.310 -0.056 0.000 0.479 78 V N 2.669 122.680 119.914 0.163 0.000 2.668 78 V HA 0.564 4.958 4.120 0.210 -0.148 0.304 78 V C -0.742 175.475 176.094 0.204 0.000 1.071 78 V CA -1.386 61.046 62.300 0.220 0.000 0.894 78 V CB 3.145 35.165 31.823 0.328 0.000 1.008 78 V HN 0.435 8.709 8.190 0.140 0.000 0.425 79 G N 5.505 114.448 108.800 0.239 0.000 2.260 79 G HA2 -0.093 4.165 3.960 0.498 0.000 0.250 79 G HA3 -0.093 3.998 3.960 0.219 0.000 0.250 79 G C -3.427 171.581 174.900 0.178 0.000 1.340 79 G CA -0.058 45.219 45.100 0.295 0.000 1.056 79 G HN 0.292 8.723 8.290 0.236 0.000 0.471 80 K N 0.961 121.377 120.400 0.027 0.000 2.213 80 K HA 0.220 4.474 4.320 -0.111 0.000 0.270 80 K C -1.009 175.563 176.600 -0.047 0.000 1.002 80 K CA -0.874 55.340 56.287 -0.121 0.000 0.868 80 K CB 0.869 33.171 32.500 -0.329 0.000 1.093 80 K HN 0.162 8.450 8.250 0.063 0.000 0.454 81 A N 5.324 128.123 122.820 -0.035 0.000 2.587 81 A HA 0.362 4.671 4.320 -0.019 0.000 0.293 81 A C -2.461 175.109 177.584 -0.022 0.000 1.087 81 A CA -0.797 51.230 52.037 -0.017 0.000 0.692 81 A CB 2.383 21.384 19.000 0.002 0.000 1.291 81 A HN 0.276 8.402 8.150 -0.040 0.000 0.407 82 E N -1.486 118.706 120.200 -0.014 0.000 2.269 82 E HA 0.301 4.643 4.350 -0.013 0.000 0.243 82 E C -1.733 174.868 176.600 0.001 0.000 1.114 82 E CA -0.414 55.979 56.400 -0.012 0.000 0.896 82 E CB 1.979 31.666 29.700 -0.023 0.000 1.811 82 E HN 0.028 8.383 8.360 -0.008 0.000 0.472 83 A N -1.398 121.425 122.820 0.004 0.000 1.975 83 A HA 0.262 4.595 4.320 0.023 0.000 0.197 83 A C 1.793 179.398 177.584 0.034 0.000 1.537 83 A CA 0.733 52.779 52.037 0.015 0.000 0.972 83 A CB 0.815 19.815 19.000 -0.000 0.000 1.019 83 A HN 0.277 8.425 8.150 -0.003 0.000 0.488 84 S N -0.013 115.698 115.700 0.019 0.000 2.380 84 S HA -0.365 4.118 4.470 0.022 0.000 0.217 84 S C 1.671 176.312 174.600 0.068 0.000 1.036 84 S CA 3.670 61.888 58.200 0.030 0.000 1.050 84 S CB -0.153 63.052 63.200 0.009 0.000 1.016 84 S HN 0.073 8.386 8.310 0.005 0.000 0.419 85 E N -0.906 119.318 120.200 0.041 0.000 2.478 85 E HA -0.058 4.326 4.350 0.057 0.000 0.198 85 E C 1.895 178.520 176.600 0.042 0.000 1.046 85 E CA 1.237 57.661 56.400 0.040 0.000 0.870 85 E CB -0.330 29.378 29.700 0.013 0.000 0.818 85 E HN -0.055 8.742 8.360 0.019 -0.425 0.527 86 V N -0.419 119.527 119.914 0.054 0.000 2.548 86 V HA -0.306 3.827 4.120 0.021 0.000 0.249 86 V C 1.192 177.328 176.094 0.070 0.000 1.055 86 V CA 3.334 65.662 62.300 0.048 0.000 1.065 86 V CB -0.725 31.126 31.823 0.047 0.000 0.681 86 V HN -0.232 7.925 8.190 0.054 0.066 0.462 87 Y N -0.048 120.245 120.300 -0.011 0.000 2.269 87 Y HA -0.305 4.240 4.550 -0.009 0.000 0.294 87 Y C 0.678 176.573 175.900 -0.009 0.000 1.120 87 Y CA 2.689 60.783 58.100 -0.009 0.000 1.159 87 Y CB 0.734 39.189 38.460 -0.009 0.000 1.024 87 Y HN -0.399 7.889 8.280 0.208 0.117 0.532 88 S N -1.128 114.661 115.700 0.149 0.000 2.351 88 S HA -0.231 4.303 4.470 0.107 0.000 0.220 88 S C 1.404 175.992 174.600 -0.020 0.000 1.035 88 S CA 2.611 60.855 58.200 0.074 0.000 1.031 88 S CB 0.215 63.464 63.200 0.080 0.000 0.928 88 S HN -0.417 8.011 8.310 0.198 0.000 0.433 89 E N -0.740 119.451 120.200 -0.015 0.000 2.076 89 E HA -0.147 4.185 4.350 -0.029 0.000 0.190 89 E C 0.967 177.530 176.600 -0.061 0.000 0.979 89 E CA 1.506 57.888 56.400 -0.031 0.000 0.807 89 E CB 0.433 30.123 29.700 -0.016 0.000 0.761 89 E HN -0.315 7.936 8.360 0.007 0.113 0.454 90 A N -2.050 120.727 122.820 -0.072 0.000 1.888 90 A HA -0.282 4.237 4.320 -0.084 -0.250 0.344 90 A C -0.058 177.488 177.584 -0.063 0.000 1.767 90 A CA 2.209 54.187 52.037 -0.098 0.000 1.063 90 A CB -1.572 17.318 19.000 -0.183 0.000 1.470 90 A HN -0.422 7.700 8.150 -0.047 0.000 0.706 91 V N -4.285 115.591 119.914 -0.063 0.000 3.141 91 V HA 0.443 4.542 4.120 -0.036 0.000 0.312 91 V C -2.009 174.063 176.094 -0.036 0.000 1.157 91 V CA -1.387 60.887 62.300 -0.044 0.000 1.041 91 V CB 1.829 33.624 31.823 -0.046 0.000 1.071 91 V HN -0.339 7.775 8.190 -0.074 0.031 0.441 92 K N -1.444 118.940 120.400 -0.027 0.000 2.553 92 K HA 0.279 4.585 4.320 -0.023 0.000 0.205 92 K C -0.288 176.301 176.600 -0.018 0.000 1.168 92 K CA -0.212 56.062 56.287 -0.021 0.000 1.043 92 K CB 0.739 33.229 32.500 -0.016 0.000 0.967 92 K HN 0.006 8.242 8.250 -0.024 0.000 0.585 93 R N 1.316 121.805 120.500 -0.019 0.000 2.006 93 R HA 0.209 4.541 4.340 -0.014 0.000 0.181 93 R C -0.381 175.908 176.300 -0.018 0.000 1.617 93 R CA 0.559 56.650 56.100 -0.016 0.000 1.276 93 R CB 0.817 31.108 30.300 -0.014 0.000 1.107 93 R HN -0.181 8.076 8.270 -0.023 0.000 0.474 94 I N -0.419 120.139 120.570 -0.020 0.000 2.330 94 I HA 0.205 4.365 4.170 -0.018 0.000 0.289 94 I C -0.869 175.232 176.117 -0.027 0.000 1.001 94 I CA -0.556 60.732 61.300 -0.021 0.000 1.193 94 I CB 0.528 38.517 38.000 -0.018 0.000 1.345 94 I HN -0.136 8.062 8.210 -0.021 0.000 0.461 95 L N 0.000 121.207 121.223 -0.027 0.000 2.949 95 L HA 0.000 4.315 4.340 -0.041 0.000 0.249 95 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 95 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 95 L HN 0.000 8.217 8.230 -0.022 0.000 0.502