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 1nsh_1_B DATA FIRST_RESID 1 DATA SEQUENCE SRPTETERCI ESLIAVFQKY AGKDGHSVTL SKTEFLSFMN TELAAFTKNQ DATA SEQUENCE KDPGVLDRMM KKLDLNSDGQ LDFQEFLNLI GGLAVACHES FVKAAPPQKR DATA SEQUENCE F 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 S HA 0.000 4.472 4.470 0.004 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 R N 0.616 121.119 120.500 0.005 0.000 4.548 2 R HA 0.324 4.930 4.340 0.005 -0.263 0.077 2 R C -2.004 174.300 176.300 0.006 0.000 0.695 2 R CA -0.099 56.004 56.100 0.005 0.000 1.570 2 R CB 0.068 30.370 30.300 0.003 0.000 1.517 2 R HN 0.111 8.384 8.270 0.005 0.000 0.411 3 P HA 0.086 4.511 4.420 0.008 0.000 0.245 3 P C -1.133 176.173 177.300 0.009 0.000 1.212 3 P CA 0.375 63.480 63.100 0.008 0.000 0.774 3 P CB 0.083 31.787 31.700 0.007 0.000 0.999 4 T N 0.842 115.401 114.554 0.009 0.000 2.916 4 T HA -0.092 4.264 4.350 0.010 0.000 0.303 4 T C 1.383 176.091 174.700 0.013 0.000 1.025 4 T CA 0.066 62.172 62.100 0.010 0.000 1.142 4 T CB 1.272 70.146 68.868 0.010 0.000 0.947 4 T HN -0.631 7.518 8.240 0.008 0.096 0.544 5 E N 7.525 127.733 120.200 0.014 0.000 2.136 5 E HA -0.365 3.995 4.350 0.017 0.000 0.202 5 E C 1.694 178.305 176.600 0.018 0.000 1.019 5 E CA 4.098 60.508 56.400 0.017 0.000 0.819 5 E CB -0.190 29.520 29.700 0.017 0.000 0.739 5 E HN 0.730 9.098 8.360 0.013 0.000 0.458 6 T N -0.408 114.156 114.554 0.016 0.000 2.857 6 T HA -0.245 4.117 4.350 0.019 0.000 0.266 6 T C 1.760 176.469 174.700 0.016 0.000 1.048 6 T CA 4.074 66.184 62.100 0.017 0.000 1.139 6 T CB -0.528 68.350 68.868 0.016 0.000 0.874 6 T HN -0.565 7.672 8.240 0.015 0.011 0.455 7 E N 1.639 121.847 120.200 0.014 0.000 2.049 7 E HA -0.377 3.980 4.350 0.012 0.000 0.198 7 E C 2.337 178.945 176.600 0.014 0.000 1.007 7 E CA 3.398 59.805 56.400 0.012 0.000 0.809 7 E CB -0.415 29.291 29.700 0.010 0.000 0.749 7 E HN -0.502 7.771 8.360 0.013 0.095 0.450 8 R N -3.165 117.344 120.500 0.015 0.000 2.148 8 R HA -0.253 4.096 4.340 0.015 0.000 0.227 8 R C 2.380 178.692 176.300 0.020 0.000 1.103 8 R CA 2.942 59.052 56.100 0.017 0.000 0.983 8 R CB -0.199 30.111 30.300 0.018 0.000 0.874 8 R HN -0.223 8.056 8.270 0.015 0.000 0.451 9 C N -0.221 119.092 119.300 0.021 0.000 2.432 9 C HA -0.264 4.211 4.460 0.025 0.000 0.277 9 C C 1.644 176.649 174.990 0.025 0.000 1.249 9 C CA 3.456 62.488 59.018 0.024 0.000 1.725 9 C CB -0.453 27.301 27.740 0.024 0.000 2.028 9 C HN -0.578 7.513 8.230 0.019 0.151 0.477 10 I N 1.643 122.226 120.570 0.023 0.000 2.113 10 I HA -0.589 3.598 4.170 0.029 0.000 0.238 10 I C 2.001 178.130 176.117 0.021 0.000 1.070 10 I CA 4.502 65.816 61.300 0.024 0.000 1.332 10 I CB -0.375 37.637 38.000 0.021 0.000 1.044 10 I HN 0.149 8.371 8.210 0.021 0.000 0.402 11 E N -1.110 119.099 120.200 0.016 0.000 2.219 11 E HA -0.429 3.926 4.350 0.009 0.000 0.198 11 E C 2.687 179.293 176.600 0.009 0.000 0.998 11 E CA 3.201 59.608 56.400 0.010 0.000 0.818 11 E CB -0.533 29.172 29.700 0.007 0.000 0.741 11 E HN -0.641 7.728 8.360 0.015 0.000 0.477 12 S N -0.093 115.617 115.700 0.017 0.000 2.343 12 S HA -0.236 4.250 4.470 0.026 0.000 0.219 12 S C 2.163 176.774 174.600 0.019 0.000 1.033 12 S CA 3.708 61.923 58.200 0.025 0.000 1.014 12 S CB -0.149 63.071 63.200 0.034 0.000 0.915 12 S HN -0.628 7.555 8.310 0.020 0.139 0.435 13 L N 0.030 121.265 121.223 0.021 0.000 2.217 13 L HA -0.191 4.163 4.340 0.023 0.000 0.211 13 L C 2.090 178.935 176.870 -0.042 0.000 1.107 13 L CA 2.479 57.326 54.840 0.013 0.000 0.783 13 L CB -0.467 41.620 42.059 0.047 0.000 0.919 13 L HN -0.839 7.407 8.230 0.027 0.000 0.442 14 I N -1.946 118.619 120.570 -0.009 0.000 2.315 14 I HA -0.515 3.691 4.170 0.061 0.000 0.248 14 I C 1.673 177.771 176.117 -0.033 0.000 1.117 14 I CA 4.299 65.612 61.300 0.022 0.000 1.404 14 I CB -0.715 37.310 38.000 0.043 0.000 1.071 14 I HN -0.335 7.879 8.210 0.007 0.000 0.419 15 A N -0.768 122.001 122.820 -0.085 0.000 1.970 15 A HA -0.203 4.027 4.320 -0.150 0.000 0.216 15 A C 1.597 179.020 177.584 -0.268 0.000 1.170 15 A CA 2.887 54.841 52.037 -0.138 0.000 0.645 15 A CB -0.628 18.333 19.000 -0.065 0.000 0.816 15 A HN -0.526 7.578 8.150 -0.051 0.015 0.447 16 V N -2.665 117.064 119.914 -0.309 0.000 2.380 16 V HA -0.423 3.556 4.120 -0.234 0.000 0.251 16 V C 0.924 176.171 176.094 -1.412 0.000 1.063 16 V CA 2.972 64.917 62.300 -0.591 0.000 1.055 16 V CB -1.035 30.584 31.823 -0.340 0.000 0.657 16 V HN -0.705 7.368 8.190 -0.197 0.000 0.455 17 F N 0.572 119.601 119.950 -1.535 0.000 2.094 17 F HA -0.177 2.859 4.527 -2.486 0.000 0.291 17 F C 0.998 176.421 175.800 -0.628 0.000 1.109 17 F CA 2.929 60.008 58.000 -1.535 0.000 1.221 17 F CB 0.486 38.917 39.000 -0.949 0.000 1.014 17 F HN -1.032 6.784 8.300 -0.786 0.013 0.473 18 Q N -0.391 118.876 119.800 -0.888 0.000 2.096 18 Q HA -0.535 3.134 4.340 -1.118 0.000 0.208 18 Q C 2.059 177.757 176.000 -0.504 0.000 0.993 18 Q CA 3.062 58.408 55.803 -0.762 0.000 0.862 18 Q CB -0.609 27.915 28.738 -0.356 0.000 0.915 18 Q HN -0.145 7.852 8.270 -0.456 0.000 0.416 19 K N -1.826 118.354 120.400 -0.367 0.000 2.034 19 K HA -0.292 3.917 4.320 -0.186 0.000 0.214 19 K C 3.166 179.627 176.600 -0.231 0.000 1.051 19 K CA 2.683 58.837 56.287 -0.221 0.000 0.931 19 K CB -0.475 31.971 32.500 -0.089 0.000 0.715 19 K HN 0.363 8.267 8.250 -0.376 0.121 0.446 20 Y N -2.231 117.865 120.300 -0.340 0.000 2.420 20 Y HA -0.196 4.291 4.550 -0.104 0.000 0.292 20 Y C 0.895 176.651 175.900 -0.239 0.000 1.119 20 Y CA 2.690 60.662 58.100 -0.214 0.000 1.229 20 Y CB 0.614 38.968 38.460 -0.177 0.000 1.026 20 Y HN -0.756 7.379 8.280 -0.240 0.000 0.554 21 A N -4.519 118.109 122.820 -0.321 0.000 2.276 21 A HA 0.048 4.256 4.320 -0.186 0.000 0.212 21 A C -1.627 175.770 177.584 -0.312 0.000 1.230 21 A CA -0.352 51.432 52.037 -0.421 0.000 0.844 21 A CB 0.241 18.524 19.000 -1.194 0.000 0.860 21 A HN 0.098 7.742 8.150 -0.492 0.211 0.486 22 G N -3.054 105.609 108.800 -0.228 0.000 2.621 22 G HA2 -0.116 3.803 3.960 -0.067 0.000 0.355 22 G HA3 -0.116 3.773 3.960 -0.117 0.000 0.355 22 G C -1.089 173.721 174.900 -0.151 0.000 1.509 22 G CA -0.301 44.718 45.100 -0.136 0.000 1.000 22 G HN -0.863 7.186 8.290 -0.233 0.102 0.646 23 K N 1.061 121.390 120.400 -0.118 0.000 2.308 23 K HA 0.105 4.351 4.320 -0.123 0.000 0.197 23 K C -0.401 176.147 176.600 -0.088 0.000 1.049 23 K CA 1.249 57.469 56.287 -0.112 0.000 0.991 23 K CB 0.408 32.842 32.500 -0.110 0.000 0.836 23 K HN 0.322 8.512 8.250 -0.099 0.000 0.500 24 D N -0.535 119.816 120.400 -0.081 0.000 2.623 24 D HA 0.142 4.744 4.640 -0.065 0.000 0.252 24 D C -0.745 175.519 176.300 -0.060 0.000 1.294 24 D CA -0.557 53.400 54.000 -0.072 0.000 0.824 24 D CB -0.086 40.666 40.800 -0.081 0.000 1.070 24 D HN -0.409 7.911 8.370 -0.083 0.000 0.487 25 G N 0.245 109.016 108.800 -0.048 0.000 3.341 25 G HA2 -0.356 3.590 3.960 -0.022 0.000 0.374 25 G HA3 -0.356 3.593 3.960 -0.018 0.000 0.374 25 G C -0.611 174.314 174.900 0.042 0.000 0.885 25 G CA 0.555 45.646 45.100 -0.016 0.000 0.740 25 G HN -0.223 7.963 8.290 -0.064 0.065 0.390 26 H N 3.313 122.349 119.070 -0.056 0.000 2.089 26 H HA 0.213 4.751 4.556 -0.030 0.000 0.206 26 H C -0.325 174.991 175.328 -0.019 0.000 0.872 26 H CA 0.353 56.379 56.048 -0.037 0.000 0.979 26 H CB 2.149 31.886 29.762 -0.042 0.000 1.266 26 H HN 0.274 8.605 8.280 0.084 0.000 0.389 27 S N -1.990 113.732 115.700 0.037 0.000 2.752 27 S HA 0.342 4.818 4.470 0.010 0.000 0.284 27 S C -0.606 174.017 174.600 0.038 0.000 1.189 27 S CA -0.377 57.816 58.200 -0.012 0.000 0.835 27 S CB 2.130 65.266 63.200 -0.108 0.000 1.192 27 S HN -0.144 8.194 8.310 0.046 0.000 0.506 28 V N -2.421 117.551 119.914 0.097 0.000 3.249 28 V HA 0.286 4.552 4.120 0.244 0.000 0.338 28 V C -0.760 175.579 176.094 0.408 0.000 1.363 28 V CA -0.102 62.335 62.300 0.227 0.000 1.205 28 V CB -0.240 31.683 31.823 0.167 0.000 1.164 28 V HN 0.338 8.569 8.190 0.069 0.000 0.458 29 T N -4.230 110.508 114.554 0.306 0.000 2.724 29 T HA 0.251 4.902 4.350 0.500 0.000 0.274 29 T C -1.649 173.242 174.700 0.319 0.000 0.984 29 T CA -2.097 60.219 62.100 0.360 0.000 1.024 29 T CB 2.899 71.869 68.868 0.171 0.000 1.320 29 T HN -0.834 7.408 8.240 0.152 0.089 0.555 30 L N -0.918 120.485 121.223 0.301 0.000 3.119 30 L HA 0.465 4.860 4.340 0.091 0.000 0.223 30 L C -1.902 175.056 176.870 0.147 0.000 1.878 30 L CA -0.180 54.781 54.840 0.202 0.000 2.294 30 L CB 1.556 43.807 42.059 0.319 0.000 2.194 30 L HN 0.227 8.709 8.230 0.274 -0.088 0.610 31 S N -2.271 113.524 115.700 0.159 0.000 2.583 31 S HA 0.038 4.573 4.470 0.109 0.000 0.294 31 S C 0.008 174.695 174.600 0.144 0.000 1.121 31 S CA -0.204 58.074 58.200 0.130 0.000 0.910 31 S CB 1.402 64.674 63.200 0.120 0.000 1.102 31 S HN -0.270 8.148 8.310 0.181 0.000 0.451 32 K N 6.884 127.352 120.400 0.114 0.000 2.089 32 K HA -0.346 4.054 4.320 0.133 0.000 0.210 32 K C 1.552 178.214 176.600 0.102 0.000 1.048 32 K CA 3.909 60.256 56.287 0.100 0.000 0.926 32 K CB -0.280 32.245 32.500 0.042 0.000 0.714 32 K HN 0.576 8.881 8.250 0.091 0.000 0.448 33 T N 0.460 115.070 114.554 0.093 0.000 2.812 33 T HA -0.182 4.208 4.350 0.068 0.000 0.264 33 T C 1.435 176.208 174.700 0.123 0.000 1.042 33 T CA 3.860 66.015 62.100 0.090 0.000 1.140 33 T CB -0.101 68.815 68.868 0.081 0.000 0.870 33 T HN -0.591 7.691 8.240 0.088 0.010 0.445 34 E N 2.210 122.505 120.200 0.157 0.000 2.209 34 E HA -0.302 4.242 4.350 0.323 0.000 0.196 34 E C 2.271 178.822 176.600 -0.081 0.000 0.993 34 E CA 3.338 59.869 56.400 0.220 0.000 0.819 34 E CB -0.375 29.531 29.700 0.344 0.000 0.745 34 E HN -0.212 8.164 8.360 0.150 0.074 0.477 35 F N -0.503 119.355 119.950 -0.152 0.000 2.234 35 F HA -0.257 4.068 4.527 -0.336 0.000 0.299 35 F C 1.190 176.874 175.800 -0.194 0.000 1.087 35 F CA 1.614 59.457 58.000 -0.261 0.000 1.340 35 F CB 0.056 38.879 39.000 -0.295 0.000 1.031 35 F HN -0.239 8.043 8.300 0.185 0.130 0.500 36 L N -1.092 120.198 121.223 0.111 0.000 1.971 36 L HA -0.495 3.857 4.340 0.020 0.000 0.215 36 L C 2.073 178.978 176.870 0.059 0.000 1.072 36 L CA 3.588 58.462 54.840 0.055 0.000 0.758 36 L CB -1.247 40.842 42.059 0.050 0.000 0.889 36 L HN -0.104 8.043 8.230 0.114 0.151 0.433 37 S N -0.800 114.938 115.700 0.063 0.000 2.370 37 S HA -0.396 4.139 4.470 0.110 0.000 0.226 37 S C 2.409 177.064 174.600 0.092 0.000 1.033 37 S CA 3.344 61.616 58.200 0.120 0.000 1.011 37 S CB -0.372 63.001 63.200 0.288 0.000 0.852 37 S HN -0.670 7.684 8.310 0.073 0.000 0.457 38 F N 4.331 124.088 119.950 -0.321 0.000 2.095 38 F HA -0.343 4.212 4.527 0.048 0.000 0.298 38 F C 1.305 177.126 175.800 0.034 0.000 1.104 38 F CA 3.546 61.417 58.000 -0.216 0.000 1.232 38 F CB 0.073 38.761 39.000 -0.520 0.000 0.987 38 F HN -0.893 7.183 8.300 -0.373 0.000 0.475 39 M N -0.221 119.471 119.600 0.153 0.000 2.080 39 M HA -0.551 3.958 4.480 0.049 0.000 0.260 39 M C 1.843 178.134 176.300 -0.016 0.000 1.068 39 M CA 3.974 59.310 55.300 0.061 0.000 1.109 39 M CB 0.072 32.706 32.600 0.057 0.000 1.342 39 M HN 0.040 8.484 8.290 0.257 0.000 0.405 40 N N -4.741 113.964 118.700 0.009 0.000 2.459 40 N HA -0.195 4.557 4.740 0.020 0.000 0.181 40 N C 1.443 176.952 175.510 -0.001 0.000 1.046 40 N CA 2.372 55.430 53.050 0.014 0.000 0.904 40 N CB 0.010 38.515 38.487 0.031 0.000 0.964 40 N HN -0.355 8.044 8.380 0.031 0.000 0.444 41 T N -1.380 113.156 114.554 -0.029 0.000 3.039 41 T HA 0.101 4.451 4.350 0.000 0.000 0.250 41 T C 0.689 175.320 174.700 -0.115 0.000 1.052 41 T CA 1.398 63.481 62.100 -0.029 0.000 1.125 41 T CB 1.404 70.302 68.868 0.050 0.000 0.908 41 T HN -0.173 7.891 8.240 -0.040 0.152 0.473 42 E N -0.766 119.259 120.200 -0.291 0.000 2.876 42 E HA 0.183 4.421 4.350 -0.187 0.000 0.208 42 E C -0.788 175.640 176.600 -0.287 0.000 0.981 42 E CA -0.405 55.775 56.400 -0.367 0.000 1.174 42 E CB 1.693 30.968 29.700 -0.708 0.000 1.047 42 E HN 0.380 8.412 8.360 -0.357 0.114 0.477 43 L N -1.577 119.565 121.223 -0.135 0.000 2.567 43 L HA 0.205 4.612 4.340 0.111 0.000 0.294 43 L C -0.886 176.064 176.870 0.133 0.000 1.365 43 L CA -0.085 54.770 54.840 0.025 0.000 0.669 43 L CB 0.297 42.316 42.059 -0.067 0.000 0.989 43 L HN -0.439 7.723 8.230 -0.114 0.000 0.519 44 A N 0.794 123.675 122.820 0.101 0.000 2.016 44 A HA -0.248 4.120 4.320 0.081 0.000 0.217 44 A C 0.742 178.398 177.584 0.120 0.000 1.162 44 A CA 2.428 54.520 52.037 0.091 0.000 0.662 44 A CB -0.250 18.779 19.000 0.049 0.000 0.812 44 A HN 0.134 8.324 8.150 0.068 0.000 0.450 45 A N -3.862 119.056 122.820 0.163 0.000 2.125 45 A HA -0.205 4.125 4.320 0.017 0.000 0.219 45 A C 0.818 178.399 177.584 -0.005 0.000 1.156 45 A CA 2.264 54.348 52.037 0.077 0.000 0.671 45 A CB -0.661 18.389 19.000 0.084 0.000 0.794 45 A HN -0.059 8.182 8.150 0.194 0.026 0.459 46 F N -5.951 114.020 119.950 0.036 0.000 2.505 46 F HA 0.174 4.723 4.527 0.037 0.000 0.289 46 F C 1.173 176.977 175.800 0.007 0.000 1.101 46 F CA 1.283 59.303 58.000 0.033 0.000 1.446 46 F CB 2.120 41.149 39.000 0.049 0.000 1.123 46 F HN -0.839 7.591 8.300 0.489 0.164 0.564 47 T N -0.081 114.581 114.554 0.180 0.000 3.533 47 T HA 0.131 4.523 4.350 0.070 0.000 0.275 47 T C -0.432 174.301 174.700 0.054 0.000 1.000 47 T CA -0.995 61.158 62.100 0.089 0.000 1.015 47 T CB -0.348 68.562 68.868 0.070 0.000 1.153 47 T HN -0.630 7.629 8.240 0.206 0.105 0.504 48 K N 4.568 124.993 120.400 0.042 0.000 2.336 48 K HA -0.175 4.131 4.320 0.029 0.031 0.290 48 K C -0.125 176.483 176.600 0.013 0.000 1.067 48 K CA 1.278 57.579 56.287 0.024 0.000 0.962 48 K CB -0.221 32.286 32.500 0.011 0.000 1.008 48 K HN -0.117 8.158 8.250 0.041 0.000 0.467 49 N N 3.042 121.750 118.700 0.014 0.000 2.753 49 N HA -0.344 4.403 4.740 0.011 0.000 0.251 49 N C -0.843 174.672 175.510 0.008 0.000 1.097 49 N CA 1.363 54.418 53.050 0.009 0.000 0.786 49 N CB -0.343 38.147 38.487 0.005 0.000 1.137 49 N HN 0.803 9.194 8.380 0.018 0.000 0.566 50 Q N -5.357 114.450 119.800 0.012 0.000 2.457 50 Q HA -0.401 3.948 4.340 0.014 0.000 0.283 50 Q C -0.463 175.540 176.000 0.005 0.000 1.234 50 Q CA 1.234 57.043 55.803 0.010 0.000 0.877 50 Q CB -1.415 27.328 28.738 0.007 0.000 1.250 50 Q HN -0.266 7.859 8.270 0.017 0.156 0.481 51 K N -2.232 118.169 120.400 0.001 0.000 2.218 51 K HA -0.267 4.050 4.320 -0.005 0.000 0.205 51 K C -0.274 176.322 176.600 -0.007 0.000 1.046 51 K CA 2.028 58.311 56.287 -0.006 0.000 0.933 51 K CB 0.193 32.684 32.500 -0.015 0.000 0.728 51 K HN -0.461 7.774 8.250 0.003 0.018 0.454 52 D N -3.165 117.233 120.400 -0.003 0.000 2.389 52 D HA 0.401 5.040 4.640 -0.002 0.000 0.256 52 D C -1.603 174.701 176.300 0.007 0.000 1.239 52 D CA -1.804 52.195 54.000 -0.002 0.000 0.925 52 D CB 1.558 42.352 40.800 -0.011 0.000 1.145 52 D HN -0.289 8.049 8.370 0.002 0.033 0.542 53 P HA 0.204 4.733 4.420 0.000 -0.109 0.255 53 P C -0.939 176.364 177.300 0.005 0.000 1.427 53 P CA 0.226 63.329 63.100 0.005 0.000 0.863 53 P CB 0.205 31.909 31.700 0.007 0.000 1.444 54 G N -1.502 107.305 108.800 0.010 0.000 2.944 54 G HA2 0.094 4.058 3.960 0.007 0.000 0.220 54 G HA3 0.094 4.071 3.960 0.029 0.000 0.220 54 G C 0.189 175.087 174.900 -0.003 0.000 1.100 54 G CA -0.238 44.868 45.100 0.011 0.000 0.780 54 G HN -0.236 7.947 8.290 0.011 0.113 0.539 55 V N 0.956 120.871 119.914 0.002 0.000 2.283 55 V HA -0.176 3.945 4.120 0.002 0.000 0.239 55 V C 0.855 176.941 176.094 -0.014 0.000 1.035 55 V CA 1.754 64.061 62.300 0.011 0.000 1.018 55 V CB 0.401 32.258 31.823 0.057 0.000 0.658 55 V HN -0.922 7.272 8.190 0.007 0.000 0.459 56 L N -0.148 121.064 121.223 -0.019 0.000 2.049 56 L HA -0.312 3.955 4.340 -0.121 0.000 0.203 56 L C 1.150 177.954 176.870 -0.110 0.000 1.074 56 L CA 3.585 58.375 54.840 -0.083 0.000 0.749 56 L CB -0.154 41.864 42.059 -0.068 0.000 0.907 56 L HN -0.294 7.939 8.230 0.005 0.000 0.439 57 D N -2.284 118.073 120.400 -0.071 0.000 2.149 57 D HA -0.404 4.186 4.640 -0.082 0.000 0.198 57 D C 1.860 178.116 176.300 -0.072 0.000 0.990 57 D CA 3.764 57.723 54.000 -0.068 0.000 0.839 57 D CB -0.272 40.503 40.800 -0.040 0.000 0.948 57 D HN 0.569 8.911 8.370 -0.047 0.000 0.460 58 R N -2.948 117.515 120.500 -0.061 0.000 2.115 58 R HA -0.170 4.137 4.340 -0.054 0.000 0.226 58 R C 1.881 178.132 176.300 -0.081 0.000 1.100 58 R CA 2.916 58.980 56.100 -0.059 0.000 0.980 58 R CB -0.196 30.079 30.300 -0.042 0.000 0.875 58 R HN -0.109 8.118 8.270 -0.051 0.013 0.445 59 M N 1.541 121.078 119.600 -0.105 0.000 2.098 59 M HA -0.202 4.213 4.480 -0.110 0.000 0.262 59 M C 1.728 177.923 176.300 -0.175 0.000 1.072 59 M CA 2.960 58.178 55.300 -0.136 0.000 1.133 59 M CB -0.151 32.352 32.600 -0.161 0.000 1.344 59 M HN -0.737 7.400 8.290 -0.101 0.093 0.414 60 M N -3.599 115.869 119.600 -0.219 0.000 2.213 60 M HA -0.365 3.941 4.480 -0.290 0.000 0.263 60 M C 1.276 177.490 176.300 -0.143 0.000 1.062 60 M CA 3.326 58.484 55.300 -0.236 0.000 1.105 60 M CB -0.119 32.320 32.600 -0.268 0.000 1.385 60 M HN 0.078 8.237 8.290 -0.219 0.000 0.417 61 K N -5.299 115.034 120.400 -0.110 0.000 2.044 61 K HA -0.095 4.183 4.320 -0.070 0.000 0.204 61 K C 2.331 178.889 176.600 -0.070 0.000 1.049 61 K CA 2.090 58.330 56.287 -0.077 0.000 0.945 61 K CB 0.248 32.710 32.500 -0.063 0.000 0.724 61 K HN -0.667 7.491 8.250 -0.114 0.024 0.440 62 K N -0.039 120.316 120.400 -0.074 0.000 2.459 62 K HA -0.098 4.190 4.320 -0.054 0.000 0.193 62 K C 1.566 178.124 176.600 -0.069 0.000 1.030 62 K CA 1.772 58.021 56.287 -0.064 0.000 1.026 62 K CB -0.674 31.790 32.500 -0.060 0.000 0.809 62 K HN -0.459 7.741 8.250 -0.082 0.000 0.504 63 L N -4.686 116.485 121.223 -0.087 0.000 2.349 63 L HA -0.112 4.173 4.340 -0.091 0.000 0.220 63 L C 0.171 176.998 176.870 -0.071 0.000 1.130 63 L CA 0.941 55.727 54.840 -0.090 0.000 0.791 63 L CB -0.578 41.413 42.059 -0.113 0.000 0.918 63 L HN -0.538 7.573 8.230 -0.099 0.060 0.444 64 D N -1.344 119.022 120.400 -0.057 0.000 3.908 64 D HA -0.366 4.251 4.640 -0.038 0.000 0.237 64 D C -1.584 174.692 176.300 -0.040 0.000 1.091 64 D CA 0.928 54.902 54.000 -0.044 0.000 1.147 64 D CB -0.614 40.162 40.800 -0.041 0.000 0.857 64 D HN -0.578 7.699 8.370 -0.059 0.058 0.410 65 L N 2.463 123.668 121.223 -0.031 0.000 2.278 65 L HA 0.024 4.350 4.340 -0.024 0.000 0.287 65 L C -0.883 175.980 176.870 -0.011 0.000 1.072 65 L CA -0.014 54.815 54.840 -0.020 0.000 0.819 65 L CB -0.704 41.349 42.059 -0.009 0.000 1.176 65 L HN 0.249 8.460 8.230 -0.031 0.000 0.435 66 N N 2.654 121.349 118.700 -0.008 0.000 2.425 66 N HA 0.047 4.789 4.740 0.002 0.000 0.237 66 N C -1.411 174.101 175.510 0.004 0.000 1.406 66 N CA 0.269 53.318 53.050 -0.002 0.000 1.198 66 N CB 1.800 40.284 38.487 -0.005 0.000 1.331 66 N HN 0.281 8.654 8.380 -0.013 0.000 0.550 67 S N 0.978 116.682 115.700 0.008 0.000 2.532 67 S HA 0.166 4.649 4.470 0.022 0.000 0.318 67 S C -0.547 174.072 174.600 0.032 0.000 1.083 67 S CA -1.271 56.941 58.200 0.020 0.000 1.131 67 S CB 0.371 63.581 63.200 0.016 0.000 0.973 67 S HN -0.289 8.025 8.310 0.006 0.000 0.468 68 D N 5.092 125.510 120.400 0.030 0.000 3.079 68 D HA -0.318 4.336 4.640 0.024 0.000 0.214 68 D C 0.098 176.412 176.300 0.023 0.000 1.145 68 D CA 1.119 55.137 54.000 0.029 0.000 0.958 68 D CB -1.053 39.770 40.800 0.039 0.000 1.117 68 D HN 0.792 9.178 8.370 0.026 0.000 0.416 69 G N -3.991 104.821 108.800 0.021 0.000 2.320 69 G HA2 -0.386 3.583 3.960 0.015 0.000 0.242 69 G HA3 -0.386 3.583 3.960 0.015 0.000 0.242 69 G C -0.816 174.099 174.900 0.025 0.000 1.033 69 G CA 0.200 45.311 45.100 0.018 0.000 0.620 69 G HN 0.072 8.304 8.290 0.020 0.070 0.517 70 Q N -1.458 118.363 119.800 0.034 0.000 2.823 70 Q HA 0.445 4.813 4.340 0.047 0.000 0.230 70 Q C -0.286 175.753 176.000 0.065 0.000 1.026 70 Q CA -1.346 54.488 55.803 0.050 0.000 0.940 70 Q CB 3.021 31.791 28.738 0.053 0.000 1.382 70 Q HN -0.688 7.499 8.270 0.035 0.104 0.502 71 L N -1.437 119.847 121.223 0.102 0.000 2.386 71 L HA -0.125 4.335 4.340 0.075 -0.075 0.164 71 L C 0.296 177.213 176.870 0.080 0.000 1.119 71 L CA 2.084 56.992 54.840 0.113 0.000 2.312 71 L CB 0.090 42.271 42.059 0.203 0.000 2.344 71 L HN 0.134 8.434 8.230 0.116 0.000 0.715 72 D N -7.223 113.206 120.400 0.048 0.000 2.918 72 D HA 0.094 4.785 4.640 0.087 0.000 0.342 72 D C 0.072 176.050 176.300 -0.536 0.000 1.403 72 D CA -0.592 53.358 54.000 -0.084 0.000 0.776 72 D CB 0.873 41.572 40.800 -0.167 0.000 1.365 72 D HN -0.430 8.002 8.370 0.103 0.000 0.468 73 F N -2.209 117.430 119.950 -0.519 0.000 2.123 73 F HA -0.077 3.466 4.527 -1.640 0.000 0.289 73 F C 1.087 176.593 175.800 -0.490 0.000 1.099 73 F CA 2.793 60.338 58.000 -0.758 0.000 1.234 73 F CB -0.216 38.594 39.000 -0.317 0.000 1.034 73 F HN 0.237 8.512 8.300 -0.042 0.000 0.479 74 Q N 0.420 119.391 119.800 -1.381 0.000 2.187 74 Q HA -0.224 3.918 4.340 -0.330 0.000 0.199 74 Q C 1.950 177.702 176.000 -0.414 0.000 0.957 74 Q CA 2.284 57.651 55.803 -0.727 0.000 0.857 74 Q CB -1.154 27.104 28.738 -0.801 0.000 0.929 74 Q HN 0.300 6.712 8.270 -3.097 0.000 0.453 75 E N -0.724 119.208 120.200 -0.447 0.000 2.136 75 E HA -0.384 3.855 4.350 -0.186 0.000 0.202 75 E C 1.866 178.454 176.600 -0.020 0.000 1.019 75 E CA 4.144 60.425 56.400 -0.199 0.000 0.819 75 E CB -0.641 28.969 29.700 -0.149 0.000 0.739 75 E HN 0.640 8.605 8.360 -0.659 0.000 0.458 76 F N -0.804 119.065 119.950 -0.136 0.000 2.098 76 F HA -0.291 4.571 4.527 0.558 0.000 0.294 76 F C 1.390 177.228 175.800 0.064 0.000 1.107 76 F CA 3.821 61.867 58.000 0.077 0.000 1.234 76 F CB 0.067 38.959 39.000 -0.179 0.000 1.002 76 F HN -0.795 7.431 8.300 -0.113 0.006 0.472 77 L N -0.977 120.373 121.223 0.212 0.000 2.129 77 L HA -0.629 3.833 4.340 0.203 0.000 0.212 77 L C 1.870 178.785 176.870 0.074 0.000 1.087 77 L CA 3.269 58.189 54.840 0.134 0.000 0.757 77 L CB -0.446 41.642 42.059 0.048 0.000 0.896 77 L HN -0.633 7.644 8.230 0.079 0.000 0.434 78 N N -1.238 117.466 118.700 0.007 0.000 2.171 78 N HA -0.185 4.545 4.740 -0.017 0.000 0.184 78 N C 2.938 178.421 175.510 -0.046 0.000 1.021 78 N CA 3.000 56.030 53.050 -0.032 0.000 0.854 78 N CB 0.033 38.469 38.487 -0.085 0.000 0.994 78 N HN 0.508 8.644 8.380 -0.022 0.230 0.426 79 L N 0.161 121.347 121.223 -0.062 0.000 1.988 79 L HA -0.352 3.834 4.340 -0.257 0.000 0.207 79 L C 1.888 178.647 176.870 -0.185 0.000 1.071 79 L CA 3.545 58.245 54.840 -0.233 0.000 0.744 79 L CB -0.362 41.378 42.059 -0.532 0.000 0.893 79 L HN 0.394 8.406 8.230 0.000 0.218 0.433 80 I N -2.156 118.414 120.570 -0.000 0.000 2.286 80 I HA -0.286 3.806 4.170 -0.130 0.000 0.245 80 I C 1.194 177.312 176.117 0.003 0.000 1.104 80 I CA 1.776 63.082 61.300 0.010 0.000 1.397 80 I CB -0.508 37.632 38.000 0.232 0.000 1.072 80 I HN 0.721 8.920 8.210 0.164 0.109 0.417 81 G N -1.113 107.723 108.800 0.060 0.000 2.491 81 G HA2 -0.381 3.624 3.960 0.075 0.000 0.218 81 G HA3 -0.381 3.752 3.960 0.065 -0.134 0.218 81 G C 1.138 176.081 174.900 0.071 0.000 1.180 81 G CA 2.516 47.656 45.100 0.066 0.000 0.774 81 G HN 0.267 8.497 8.290 0.095 0.117 0.562 82 G N 1.057 109.877 108.800 0.034 0.000 2.469 82 G HA2 -0.336 3.655 3.960 0.052 0.000 0.219 82 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.219 82 G C 1.411 176.356 174.900 0.075 0.000 1.150 82 G CA 1.682 46.802 45.100 0.034 0.000 0.763 82 G HN -0.309 7.869 8.290 0.009 0.117 0.561 83 L N 0.837 122.106 121.223 0.076 0.000 2.046 83 L HA -0.374 4.076 4.340 0.184 0.000 0.208 83 L C 2.371 179.507 176.870 0.444 0.000 1.077 83 L CA 2.384 57.353 54.840 0.215 0.000 0.747 83 L CB -0.766 41.374 42.059 0.135 0.000 0.896 83 L HN -0.883 7.261 8.230 0.008 0.091 0.432 84 A N -2.068 120.990 122.820 0.396 0.000 1.986 84 A HA -0.281 4.529 4.320 0.817 0.000 0.220 84 A C 1.265 179.058 177.584 0.348 0.000 1.171 84 A CA 2.871 55.195 52.037 0.479 0.000 0.640 84 A CB -0.356 18.799 19.000 0.258 0.000 0.811 84 A HN -0.034 8.156 8.150 0.203 0.082 0.451 85 V N -7.633 112.434 119.914 0.255 0.000 3.235 85 V HA 0.056 4.513 4.120 0.297 -0.159 0.259 85 V C 0.281 176.485 176.094 0.183 0.000 1.133 85 V CA 1.287 63.740 62.300 0.255 0.000 1.128 85 V CB 0.185 32.164 31.823 0.260 0.000 0.757 85 V HN -0.928 7.256 8.190 0.218 0.137 0.469 86 A N -3.150 119.752 122.820 0.136 0.000 2.503 86 A HA 0.104 4.423 4.320 -0.001 0.000 0.263 86 A C -0.815 176.809 177.584 0.065 0.000 1.258 86 A CA 0.496 52.565 52.037 0.055 0.000 0.936 86 A CB 0.360 19.371 19.000 0.018 0.000 1.070 86 A HN -0.183 7.884 8.150 0.188 0.196 0.522 87 C N -3.487 115.871 119.300 0.096 0.000 4.130 87 C HA 0.020 4.419 4.460 -0.101 0.000 0.542 87 C C -1.142 173.766 174.990 -0.136 0.000 1.142 87 C CA -0.100 58.873 59.018 -0.075 0.000 2.532 87 C CB 1.125 28.736 27.740 -0.216 0.000 3.521 87 C HN -0.186 7.980 8.230 0.175 0.170 0.430 88 H N 0.335 119.388 119.070 -0.029 0.000 2.683 88 H HA 0.215 4.716 4.556 -0.092 0.000 0.276 88 H C -0.606 174.757 175.328 0.058 0.000 1.564 88 H CA 0.764 56.814 56.048 0.005 0.000 1.590 88 H CB 1.714 31.568 29.762 0.154 0.000 1.692 88 H HN -0.668 7.677 8.280 0.313 0.123 0.871 89 E N -2.408 117.944 120.200 0.254 0.000 3.271 89 E HA -0.185 4.216 4.350 0.085 0.000 0.332 89 E C 1.704 178.400 176.600 0.160 0.000 1.505 89 E CA 2.197 58.692 56.400 0.157 0.000 1.676 89 E CB 0.383 30.180 29.700 0.162 0.000 1.053 89 E HN 0.162 8.809 8.360 0.478 0.000 0.687 90 S N -2.370 113.385 115.700 0.092 0.000 1.411 90 S HA -0.304 4.161 4.470 -0.008 0.000 0.245 90 S C -0.238 174.343 174.600 -0.032 0.000 0.674 90 S CA 2.556 60.783 58.200 0.045 0.000 1.197 90 S CB -0.401 62.872 63.200 0.121 0.000 1.384 90 S HN 0.433 8.782 8.310 0.065 0.000 0.504 91 F N -0.892 119.084 119.950 0.043 0.000 2.549 91 F HA 0.171 4.710 4.527 0.020 0.000 0.275 91 F C -0.747 175.059 175.800 0.010 0.000 0.990 91 F CA 1.164 59.180 58.000 0.025 0.000 1.274 91 F CB 2.154 41.171 39.000 0.029 0.000 1.064 91 F HN -0.574 7.802 8.300 0.263 0.081 0.715 92 V N -1.776 118.269 119.914 0.217 0.000 3.319 92 V HA -0.149 4.030 4.120 0.099 0.000 0.303 92 V C -0.179 175.941 176.094 0.043 0.000 1.094 92 V CA -0.010 62.347 62.300 0.096 0.000 1.106 92 V CB 0.186 32.028 31.823 0.032 0.000 1.099 92 V HN -0.738 7.593 8.190 0.234 0.000 0.476 93 K N -2.046 118.357 120.400 0.005 0.000 2.960 93 K HA -0.420 3.889 4.320 -0.019 0.000 0.259 93 K C -1.390 175.209 176.600 -0.001 0.000 1.025 93 K CA 1.587 57.866 56.287 -0.012 0.000 0.756 93 K CB -2.458 30.021 32.500 -0.035 0.000 1.221 93 K HN 0.620 8.869 8.250 -0.002 0.000 0.483 94 A N -2.214 120.614 122.820 0.014 0.000 1.937 94 A HA 0.144 4.460 4.320 -0.008 0.000 0.198 94 A C -0.791 176.798 177.584 0.008 0.000 1.635 94 A CA 0.554 52.593 52.037 0.002 0.000 1.111 94 A CB 1.757 20.747 19.000 -0.016 0.000 1.165 94 A HN 0.139 8.269 8.150 0.032 0.040 0.460 95 A N -0.574 122.266 122.820 0.034 0.000 3.258 95 A HA 0.482 4.813 4.320 0.018 0.000 0.318 95 A C -2.315 175.285 177.584 0.027 0.000 0.990 95 A CA -1.942 50.116 52.037 0.035 0.000 0.885 95 A CB -0.432 18.609 19.000 0.068 0.000 1.090 95 A HN -0.109 8.073 8.150 0.054 0.000 0.479 96 P HA -0.065 4.349 4.420 -0.010 0.000 0.215 96 P C -0.957 176.337 177.300 -0.011 0.000 1.157 96 P CA 2.553 65.649 63.100 -0.006 0.000 0.868 96 P CB -1.424 30.269 31.700 -0.013 0.000 0.788 97 P HA 0.127 4.537 4.420 -0.016 0.000 0.257 97 P C -0.936 176.362 177.300 -0.003 0.000 1.281 97 P CA 0.532 63.627 63.100 -0.009 0.000 0.826 97 P CB -0.612 31.084 31.700 -0.007 0.000 1.237 98 Q N -1.750 118.054 119.800 0.007 0.000 2.155 98 Q HA 0.151 4.499 4.340 0.013 0.000 0.273 98 Q C -1.640 174.376 176.000 0.025 0.000 0.857 98 Q CA -0.390 55.425 55.803 0.020 0.000 1.116 98 Q CB 1.075 29.834 28.738 0.036 0.000 1.209 98 Q HN -0.418 7.641 8.270 0.010 0.217 0.460 99 K N -1.371 119.027 120.400 -0.004 0.000 2.207 99 K HA 0.189 4.506 4.320 -0.005 0.000 0.255 99 K C -0.958 175.601 176.600 -0.069 0.000 0.941 99 K CA -0.197 56.074 56.287 -0.026 0.000 0.825 99 K CB 1.224 33.701 32.500 -0.038 0.000 1.119 99 K HN -0.473 7.705 8.250 -0.015 0.062 0.430 100 R N 1.473 121.922 120.500 -0.085 0.000 2.826 100 R HA 0.105 4.310 4.340 -0.225 0.000 0.269 100 R C -0.636 175.598 176.300 -0.110 0.000 1.031 100 R CA -0.531 55.492 56.100 -0.128 0.000 0.900 100 R CB 1.049 31.325 30.300 -0.041 0.000 1.318 100 R HN 0.206 8.436 8.270 -0.067 0.000 0.447 101 F N 0.000 119.934 119.950 -0.027 0.000 2.286 101 F HA 0.000 4.504 4.527 -0.038 0.000 0.279 101 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 101 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 101 F HN 0.000 8.273 8.300 -0.045 0.000 0.574