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 1eyf_13_A DATA FIRST_RESID 1 DATA SEQUENCE MKKATCLTDD QRWQSVLARD PNADGEFVFA VRTTGIFCRP SCRARHALRE DATA SEQUENCE NVSFYANASE ALAAGFRPCK RCQPDKANPR QHRLDKITHA CR 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 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 0.964 121.364 120.400 0.001 0.000 2.593 2 K HA 0.388 4.710 4.320 0.002 0.000 0.208 2 K C -1.066 175.535 176.600 0.001 0.000 1.051 2 K CA 0.139 56.427 56.287 0.001 0.000 1.111 2 K CB 1.133 33.633 32.500 0.001 0.000 0.849 2 K HN 0.569 8.819 8.250 0.001 0.000 0.479 3 K N -1.471 118.930 120.400 0.001 0.000 2.214 3 K HA -0.062 4.258 4.320 0.001 0.000 0.259 3 K C -0.844 175.756 176.600 0.000 0.000 0.675 3 K CA -0.229 56.059 56.287 0.001 0.000 0.540 3 K CB 0.546 33.046 32.500 -0.000 0.000 1.349 3 K HN -0.746 7.427 8.250 0.001 0.077 0.369 4 A N -1.514 121.305 122.820 -0.001 0.000 2.344 4 A HA -0.267 4.050 4.320 -0.004 0.000 0.305 4 A C -0.786 176.796 177.584 -0.004 0.000 2.061 4 A CA 1.476 53.511 52.037 -0.003 0.000 1.029 4 A CB -1.750 17.248 19.000 -0.002 0.000 1.432 4 A HN 0.314 8.464 8.150 -0.002 0.000 0.678 5 T N 0.945 115.498 114.554 -0.002 0.000 2.648 5 T HA -0.436 3.915 4.350 0.001 0.000 0.488 5 T C -0.876 173.818 174.700 -0.010 0.000 0.793 5 T CA 0.154 62.253 62.100 -0.002 0.000 2.554 5 T CB -0.869 68.000 68.868 0.002 0.000 1.654 5 T HN 0.029 8.269 8.240 -0.000 0.000 0.499 6 C N 4.088 123.379 119.300 -0.015 0.000 2.116 6 C HA 0.068 4.511 4.460 -0.029 0.000 0.367 6 C C -0.004 174.958 174.990 -0.047 0.000 1.039 6 C CA -0.278 58.723 59.018 -0.028 0.000 1.465 6 C CB -1.450 26.275 27.740 -0.025 0.000 1.783 6 C HN 0.450 8.674 8.230 -0.010 0.000 0.470 7 L N 5.492 126.680 121.223 -0.058 0.000 2.645 7 L HA 0.164 4.433 4.340 -0.118 0.000 0.234 7 L C 0.164 176.939 176.870 -0.157 0.000 1.165 7 L CA -0.068 54.711 54.840 -0.102 0.000 0.944 7 L CB -0.850 41.169 42.059 -0.067 0.000 1.149 7 L HN 0.428 8.633 8.230 -0.043 0.000 0.446 8 T N -2.494 111.987 114.554 -0.122 0.000 2.849 8 T HA -0.180 4.117 4.350 -0.088 0.000 0.289 8 T C 0.852 175.442 174.700 -0.183 0.000 1.010 8 T CA -0.322 61.709 62.100 -0.114 0.000 1.161 8 T CB 0.961 69.784 68.868 -0.075 0.000 0.989 8 T HN -0.479 7.586 8.240 -0.090 0.121 0.523 9 D N 4.508 124.813 120.400 -0.158 0.000 2.178 9 D HA -0.394 3.994 4.640 -0.420 0.000 0.201 9 D C 1.531 177.755 176.300 -0.127 0.000 0.980 9 D CA 3.189 57.075 54.000 -0.190 0.000 0.842 9 D CB -0.376 40.405 40.800 -0.031 0.000 0.948 9 D HN 0.515 8.826 8.370 -0.098 0.000 0.472 10 D N -0.033 120.331 120.400 -0.061 0.000 2.269 10 D HA -0.394 4.270 4.640 0.040 0.000 0.191 10 D C 2.425 178.719 176.300 -0.011 0.000 1.007 10 D CA 3.471 57.467 54.000 -0.008 0.000 0.855 10 D CB -0.580 40.210 40.800 -0.017 0.000 0.979 10 D HN 0.289 8.611 8.370 -0.061 0.011 0.452 11 Q N -1.071 118.682 119.800 -0.079 0.000 2.354 11 Q HA -0.111 4.206 4.340 -0.038 0.000 0.203 11 Q C 2.441 178.344 176.000 -0.161 0.000 0.933 11 Q CA 1.854 57.609 55.803 -0.080 0.000 0.901 11 Q CB 0.086 28.785 28.738 -0.065 0.000 1.007 11 Q HN -0.508 7.702 8.270 -0.101 0.000 0.495 12 R N 1.857 122.140 120.500 -0.362 0.000 2.112 12 R HA -0.353 3.520 4.340 -0.777 0.000 0.242 12 R C 1.890 177.979 176.300 -0.352 0.000 1.137 12 R CA 3.586 59.224 56.100 -0.771 0.000 0.944 12 R CB -0.514 28.759 30.300 -1.713 0.000 0.857 12 R HN -0.346 7.710 8.270 -0.357 0.000 0.435 13 W N -2.097 119.021 121.300 -0.303 0.000 2.678 13 W HA -0.219 4.446 4.660 0.008 0.000 0.256 13 W C 1.278 177.772 176.519 -0.042 0.000 1.280 13 W CA 1.658 58.969 57.345 -0.055 0.000 1.345 13 W CB 0.577 30.047 29.460 0.017 0.000 1.118 13 W HN 0.152 8.327 8.180 -0.009 0.000 0.629 14 Q N -0.321 119.459 119.800 -0.033 0.000 2.083 14 Q HA -0.305 3.987 4.340 -0.081 0.000 0.198 14 Q C 2.599 178.546 176.000 -0.088 0.000 0.969 14 Q CA 3.335 59.099 55.803 -0.065 0.000 0.838 14 Q CB -0.400 28.325 28.738 -0.021 0.000 0.900 14 Q HN -0.438 7.660 8.270 -0.008 0.166 0.436 15 S N 1.244 116.919 115.700 -0.042 0.000 2.365 15 S HA -0.374 4.112 4.470 0.028 0.000 0.225 15 S C 1.868 176.454 174.600 -0.024 0.000 1.039 15 S CA 3.822 62.043 58.200 0.035 0.000 1.033 15 S CB -0.035 63.295 63.200 0.215 0.000 0.887 15 S HN 0.338 8.514 8.310 -0.040 0.111 0.447 16 V N 0.256 120.075 119.914 -0.159 0.000 2.878 16 V HA -0.108 4.142 4.120 -0.137 -0.212 0.250 16 V C 1.630 177.272 176.094 -0.753 0.000 1.075 16 V CA 2.830 64.901 62.300 -0.381 0.000 1.096 16 V CB 0.326 31.866 31.823 -0.471 0.000 0.724 16 V HN -0.664 7.313 8.190 -0.165 0.114 0.467 17 L N -0.905 119.870 121.223 -0.748 0.000 2.072 17 L HA -0.360 3.695 4.340 -0.474 0.000 0.205 17 L C 1.193 177.942 176.870 -0.202 0.000 1.079 17 L CA 2.172 56.712 54.840 -0.500 0.000 0.752 17 L CB -0.101 41.719 42.059 -0.399 0.000 0.906 17 L HN 0.057 7.778 8.230 -0.652 0.118 0.436 18 A N -4.017 118.709 122.820 -0.157 0.000 2.178 18 A HA -0.173 4.116 4.320 -0.051 0.000 0.218 18 A C -0.211 177.339 177.584 -0.057 0.000 1.157 18 A CA 1.545 53.538 52.037 -0.074 0.000 0.689 18 A CB -0.254 18.716 19.000 -0.051 0.000 0.787 18 A HN -0.381 7.657 8.150 -0.186 0.000 0.465 19 R N -7.385 113.060 120.500 -0.093 0.000 3.722 19 R HA -0.431 3.857 4.340 -0.088 0.000 0.284 19 R C -0.781 175.507 176.300 -0.020 0.000 1.165 19 R CA 0.582 56.647 56.100 -0.058 0.000 0.779 19 R CB -3.162 27.128 30.300 -0.015 0.000 1.179 19 R HN -0.288 7.684 8.270 -0.170 0.196 0.491 20 D N 1.355 121.744 120.400 -0.019 0.000 2.376 20 D HA 0.043 4.676 4.640 -0.012 0.000 0.278 20 D C -0.450 175.840 176.300 -0.017 0.000 1.384 20 D CA -1.676 52.317 54.000 -0.011 0.000 1.033 20 D CB 0.460 41.258 40.800 -0.004 0.000 1.102 20 D HN -0.573 7.735 8.370 -0.030 0.044 0.530 21 P HA -0.101 4.307 4.420 -0.020 0.000 0.228 21 P C -0.099 177.169 177.300 -0.054 0.000 1.151 21 P CA 1.218 64.302 63.100 -0.026 0.000 0.770 21 P CB -0.033 31.657 31.700 -0.015 0.000 0.786 22 N N -2.502 116.165 118.700 -0.056 0.000 2.461 22 N HA -0.074 4.800 4.740 -0.059 -0.170 0.188 22 N C 0.398 175.843 175.510 -0.108 0.000 1.134 22 N CA 0.292 53.304 53.050 -0.064 0.000 0.878 22 N CB -0.031 38.431 38.487 -0.040 0.000 0.972 22 N HN -0.441 7.821 8.380 -0.041 0.093 0.456 23 A N -1.840 120.876 122.820 -0.174 0.000 2.302 23 A HA 0.101 4.246 4.320 -0.292 0.000 0.219 23 A C -1.716 175.591 177.584 -0.461 0.000 1.243 23 A CA -1.145 50.669 52.037 -0.371 0.000 0.856 23 A CB 0.258 18.940 19.000 -0.530 0.000 0.893 23 A HN -0.668 7.341 8.150 -0.139 0.058 0.491 24 D N -1.957 118.297 120.400 -0.244 0.000 2.531 24 D HA -0.381 4.158 4.640 -0.169 0.000 0.239 24 D C 1.318 177.527 176.300 -0.150 0.000 1.144 24 D CA 1.383 55.284 54.000 -0.166 0.000 0.869 24 D CB -0.337 40.409 40.800 -0.089 0.000 1.160 24 D HN -0.822 7.373 8.370 -0.174 0.071 0.484 25 G N 4.911 113.637 108.800 -0.123 0.000 2.267 25 G HA2 -0.493 3.439 3.960 -0.046 0.000 0.257 25 G HA3 -0.493 3.430 3.960 -0.062 0.000 0.257 25 G C -0.278 174.575 174.900 -0.077 0.000 0.998 25 G CA 0.333 45.387 45.100 -0.075 0.000 0.620 25 G HN 0.689 8.910 8.290 -0.115 0.000 0.529 26 E N 1.376 121.477 120.200 -0.166 0.000 2.028 26 E HA -0.090 4.242 4.350 -0.030 0.000 0.190 26 E C -0.279 176.349 176.600 0.046 0.000 0.984 26 E CA 2.113 58.442 56.400 -0.118 0.000 0.800 26 E CB 1.135 30.687 29.700 -0.246 0.000 0.758 26 E HN -0.390 7.600 8.360 -0.263 0.213 0.448 27 F N -9.832 110.170 119.950 0.087 0.000 2.923 27 F HA 0.606 5.346 4.527 0.112 -0.145 0.323 27 F C -2.268 173.620 175.800 0.147 0.000 1.189 27 F CA -2.223 55.854 58.000 0.129 0.000 0.930 27 F CB 1.832 40.937 39.000 0.176 0.000 1.414 27 F HN -0.804 7.139 8.300 -0.594 0.000 0.496 28 V N -5.265 115.001 119.914 0.586 0.000 3.155 28 V HA 0.740 5.224 4.120 0.457 -0.090 0.313 28 V C -1.970 174.409 176.094 0.475 0.000 1.162 28 V CA -2.909 59.667 62.300 0.461 0.000 1.048 28 V CB 3.974 35.935 31.823 0.231 0.000 1.092 28 V HN -0.171 8.238 8.190 0.550 0.110 0.447 29 F N -3.561 116.503 119.950 0.190 0.000 2.599 29 F HA 0.966 5.403 4.527 -0.459 -0.186 0.311 29 F C -2.492 173.299 175.800 -0.014 0.000 1.076 29 F CA -2.781 55.131 58.000 -0.148 0.000 0.937 29 F CB 3.718 42.587 39.000 -0.219 0.000 1.282 29 F HN -0.091 8.224 8.300 0.024 0.000 0.460 30 A N 0.292 123.187 122.820 0.125 0.000 2.375 30 A HA 0.575 5.308 4.320 0.445 -0.145 0.291 30 A C -1.853 175.984 177.584 0.423 0.000 1.160 30 A CA -1.362 50.848 52.037 0.289 0.000 0.747 30 A CB 2.602 21.597 19.000 -0.008 0.000 1.170 30 A HN 0.825 8.832 8.150 -0.076 0.097 0.458 31 V N 6.792 126.991 119.914 0.475 0.000 2.353 31 V HA 0.134 4.560 4.120 0.210 -0.180 0.264 31 V C 0.674 176.873 176.094 0.175 0.000 1.049 31 V CA -0.644 61.827 62.300 0.285 0.000 0.896 31 V CB -0.451 31.518 31.823 0.244 0.000 1.025 31 V HN -0.078 8.404 8.190 0.486 0.000 0.475 32 R N 7.277 127.861 120.500 0.141 0.000 2.193 32 R HA -0.262 3.992 4.340 -0.144 0.000 0.229 32 R C 1.400 177.626 176.300 -0.124 0.000 1.110 32 R CA 3.065 59.164 56.100 -0.002 0.000 0.988 32 R CB -0.277 30.080 30.300 0.095 0.000 0.871 32 R HN -0.041 8.317 8.270 0.145 0.000 0.458 33 T N -4.200 110.318 114.554 -0.060 0.000 3.037 33 T HA -0.020 4.293 4.350 -0.061 0.000 0.251 33 T C 0.691 175.352 174.700 -0.065 0.000 1.079 33 T CA 1.035 63.103 62.100 -0.053 0.000 1.067 33 T CB -0.333 68.524 68.868 -0.018 0.000 0.948 33 T HN -0.475 7.684 8.240 -0.010 0.076 0.496 34 T N 0.143 114.652 114.554 -0.074 0.000 3.023 34 T HA 0.022 4.336 4.350 -0.060 0.000 0.249 34 T C 0.571 175.176 174.700 -0.158 0.000 1.050 34 T CA 0.143 62.197 62.100 -0.076 0.000 1.088 34 T CB 0.932 69.788 68.868 -0.020 0.000 0.946 34 T HN -0.736 7.468 8.240 -0.060 0.000 0.480 35 G N 2.889 111.501 108.800 -0.313 0.000 2.333 35 G HA2 -0.429 2.803 3.960 -1.213 0.000 0.296 35 G HA3 -0.429 3.271 3.960 -0.433 0.000 0.296 35 G C -1.402 173.344 174.900 -0.257 0.000 1.059 35 G CA 0.615 45.381 45.100 -0.557 0.000 1.050 35 G HN -0.490 7.607 8.290 -0.321 0.000 0.508 36 I N -1.424 119.111 120.570 -0.058 0.000 2.957 36 I HA 1.034 5.393 4.170 -0.055 -0.222 0.310 36 I C -1.707 174.643 176.117 0.387 0.000 1.063 36 I CA -2.061 59.273 61.300 0.057 0.000 1.033 36 I CB 4.144 42.130 38.000 -0.024 0.000 1.230 36 I HN -0.937 7.236 8.210 -0.062 0.000 0.447 37 F N -0.102 119.967 119.950 0.198 0.000 2.599 37 F HA 0.891 5.572 4.527 0.007 -0.149 0.311 37 F C -2.326 173.382 175.800 -0.152 0.000 1.076 37 F CA -2.788 55.242 58.000 0.049 0.000 0.937 37 F CB 2.361 41.429 39.000 0.114 0.000 1.282 37 F HN -0.129 7.898 8.300 -0.456 0.000 0.460 38 C N -0.521 118.710 119.300 -0.115 0.000 3.154 38 C HA 0.452 4.831 4.460 -0.135 0.000 0.312 38 C C -0.924 173.965 174.990 -0.169 0.000 1.349 38 C CA -1.125 57.687 59.018 -0.344 0.000 1.518 38 C CB 4.443 31.620 27.740 -0.939 0.000 1.934 38 C HN 0.774 8.870 8.230 -0.224 0.000 0.462 39 R N 0.097 120.563 120.500 -0.056 0.000 2.500 39 R HA 0.291 4.686 4.340 0.091 0.000 0.275 39 R C -0.571 175.841 176.300 0.186 0.000 1.051 39 R CA -1.381 54.749 56.100 0.049 0.000 1.088 39 R CB 0.692 31.001 30.300 0.016 0.000 1.063 39 R HN 0.254 8.491 8.270 -0.054 0.000 0.511 40 P HA -0.243 4.779 4.420 1.004 0.000 0.218 40 P C -0.612 176.873 177.300 0.309 0.000 1.147 40 P CA 1.957 65.383 63.100 0.544 0.000 0.827 40 P CB -0.037 31.833 31.700 0.282 0.000 0.778 41 S N -5.474 110.319 115.700 0.156 0.000 2.685 41 S HA -0.038 4.455 4.470 0.027 -0.007 0.240 41 S C -0.831 173.807 174.600 0.064 0.000 0.967 41 S CA -1.316 56.921 58.200 0.062 0.000 1.009 41 S CB -1.777 61.440 63.200 0.028 0.000 0.776 41 S HN -0.064 8.234 8.310 0.124 0.086 0.467 42 C N 4.236 123.608 119.300 0.119 0.000 2.727 42 C HA -0.160 4.369 4.460 0.114 0.000 0.384 42 C C 0.326 175.391 174.990 0.124 0.000 1.256 42 C CA 1.368 60.470 59.018 0.141 0.000 1.410 42 C CB -1.891 26.065 27.740 0.359 0.000 2.120 42 C HN -0.546 7.735 8.230 0.231 0.088 0.590 43 R N 6.658 127.235 120.500 0.128 0.000 2.062 43 R HA -0.224 4.200 4.340 0.140 0.000 0.229 43 R C 0.150 176.562 176.300 0.188 0.000 1.128 43 R CA 1.548 57.731 56.100 0.138 0.000 0.960 43 R CB -0.209 30.139 30.300 0.081 0.000 0.855 43 R HN -0.297 8.032 8.270 0.099 0.000 0.432 44 A N 0.264 123.183 122.820 0.164 0.000 2.546 44 A HA -0.117 4.264 4.320 0.101 0.000 0.243 44 A C -0.371 177.341 177.584 0.213 0.000 1.063 44 A CA -0.016 52.109 52.037 0.146 0.000 0.757 44 A CB 0.018 19.084 19.000 0.110 0.000 0.991 44 A HN -0.157 8.074 8.150 0.134 0.000 0.503 45 R N 2.730 123.285 120.500 0.091 0.000 2.486 45 R HA -0.252 3.952 4.340 -0.226 0.000 0.304 45 R C -0.477 175.849 176.300 0.044 0.000 0.913 45 R CA 0.845 56.920 56.100 -0.042 0.000 1.124 45 R CB -0.147 30.126 30.300 -0.045 0.000 0.891 45 R HN -0.075 8.231 8.270 0.060 0.000 0.410 46 H N 0.960 120.120 119.070 0.151 0.000 2.463 46 H HA 0.203 4.891 4.556 0.220 0.000 0.332 46 H C -0.700 174.759 175.328 0.217 0.000 1.127 46 H CA -1.411 54.773 56.048 0.226 0.000 1.238 46 H CB 1.045 30.985 29.762 0.298 0.000 1.478 46 H HN -0.036 7.645 8.280 -0.998 0.000 0.499 47 A N 2.340 125.327 122.820 0.277 0.000 2.483 47 A HA -0.151 4.231 4.320 0.103 0.000 0.238 47 A C 0.054 177.718 177.584 0.134 0.000 1.070 47 A CA -0.240 51.892 52.037 0.158 0.000 0.770 47 A CB 0.431 19.494 19.000 0.105 0.000 1.008 47 A HN 0.119 8.447 8.150 0.297 0.000 0.497 48 L N 0.743 121.960 121.223 -0.010 0.000 2.472 48 L HA -0.165 4.140 4.340 -0.058 0.000 0.273 48 L C 2.117 178.579 176.870 -0.679 0.000 1.254 48 L CA -0.314 54.399 54.840 -0.211 0.000 0.823 48 L CB 0.208 42.172 42.059 -0.158 0.000 1.096 48 L HN -0.132 8.095 8.230 -0.004 0.000 0.521 49 R N 0.593 120.306 120.500 -1.312 0.000 2.174 49 R HA -0.412 3.036 4.340 -1.487 0.000 0.253 49 R C 0.703 176.672 176.300 -0.552 0.000 1.165 49 R CA 2.652 58.035 56.100 -1.196 0.000 0.984 49 R CB -0.569 29.107 30.300 -1.040 0.000 0.873 49 R HN 0.476 7.877 8.270 -1.450 0.000 0.456 50 E N -4.848 115.127 120.200 -0.375 0.000 2.333 50 E HA -0.188 4.050 4.350 -0.185 0.000 0.198 50 E C 0.883 177.386 176.600 -0.161 0.000 1.007 50 E CA 1.857 58.131 56.400 -0.210 0.000 0.845 50 E CB -0.294 29.316 29.700 -0.149 0.000 0.766 50 E HN 0.128 8.197 8.360 -0.396 0.054 0.507 51 N N -4.233 114.359 118.700 -0.180 0.000 2.239 51 N HA 0.120 4.819 4.740 -0.068 0.000 0.208 51 N C -1.516 173.934 175.510 -0.099 0.000 1.200 51 N CA 0.672 53.663 53.050 -0.099 0.000 0.895 51 N CB 3.170 41.626 38.487 -0.052 0.000 1.085 51 N HN -0.609 7.566 8.380 -0.253 0.054 0.500 52 V N 1.209 120.983 119.914 -0.234 0.000 2.481 52 V HA 0.249 4.563 4.120 -0.061 -0.232 0.286 52 V C -1.799 174.017 176.094 -0.464 0.000 1.042 52 V CA -0.970 61.164 62.300 -0.277 0.000 0.928 52 V CB 1.976 33.539 31.823 -0.433 0.000 0.986 52 V HN -0.836 7.021 8.190 -0.352 0.122 0.462 53 S N 5.601 121.000 115.700 -0.502 0.000 2.595 53 S HA 0.247 4.288 4.470 -0.716 0.000 0.281 53 S C -1.898 172.163 174.600 -0.898 0.000 1.117 53 S CA -1.455 56.359 58.200 -0.644 0.000 0.873 53 S CB 2.208 65.221 63.200 -0.313 0.000 1.108 53 S HN 0.109 8.230 8.310 -0.315 0.000 0.477 54 F N -0.372 119.346 119.950 -0.386 0.000 2.458 54 F HA 0.656 5.180 4.527 -0.295 -0.174 0.336 54 F C 0.149 175.696 175.800 -0.422 0.000 1.114 54 F CA -1.277 56.503 58.000 -0.366 0.000 0.987 54 F CB 2.059 40.892 39.000 -0.278 0.000 1.130 54 F HN 0.320 8.506 8.300 -0.190 0.000 0.458 55 Y N 0.806 121.199 120.300 0.155 0.000 2.699 55 Y HA 0.266 4.975 4.550 0.048 -0.129 0.326 55 Y C 1.007 176.994 175.900 0.145 0.000 1.141 55 Y CA -2.179 55.966 58.100 0.076 0.000 1.246 55 Y CB 1.776 40.209 38.460 -0.046 0.000 1.426 55 Y HN 0.027 8.163 8.280 -0.061 0.108 0.559 56 A N -0.670 122.314 122.820 0.272 0.000 1.898 56 A HA -0.163 4.288 4.320 0.218 0.000 0.214 56 A C -0.327 177.347 177.584 0.150 0.000 1.183 56 A CA 2.035 54.184 52.037 0.186 0.000 0.622 56 A CB 0.372 19.431 19.000 0.099 0.000 0.824 56 A HN 0.455 8.930 8.150 0.250 -0.175 0.444 57 N N -5.886 112.866 118.700 0.086 0.000 3.106 57 N HA -0.017 4.741 4.740 0.029 0.000 0.253 57 N C -0.474 174.925 175.510 -0.186 0.000 1.506 57 N CA -0.337 52.703 53.050 -0.016 0.000 0.876 57 N CB 0.566 39.024 38.487 -0.049 0.000 1.452 57 N HN -0.585 7.845 8.380 0.084 0.000 0.542 58 A N -1.624 121.008 122.820 -0.314 0.000 2.167 58 A HA -0.101 3.494 4.320 -1.209 0.000 0.214 58 A C 0.957 178.089 177.584 -0.754 0.000 1.151 58 A CA 2.030 53.573 52.037 -0.824 0.000 0.735 58 A CB -0.473 18.203 19.000 -0.541 0.000 0.802 58 A HN 0.470 8.513 8.150 -0.178 0.000 0.467 59 S N -0.528 114.935 115.700 -0.394 0.000 2.387 59 S HA -0.274 4.049 4.470 -0.245 0.000 0.226 59 S C 2.010 176.388 174.600 -0.370 0.000 1.026 59 S CA 3.582 61.608 58.200 -0.290 0.000 0.972 59 S CB -0.201 62.900 63.200 -0.165 0.000 0.814 59 S HN -0.151 8.120 8.310 -0.280 -0.128 0.477 60 E N 2.477 122.400 120.200 -0.462 0.000 2.072 60 E HA -0.263 3.819 4.350 -0.447 0.000 0.191 60 E C 1.783 177.684 176.600 -1.165 0.000 0.985 60 E CA 2.963 58.975 56.400 -0.646 0.000 0.801 60 E CB -0.093 29.295 29.700 -0.521 0.000 0.750 60 E HN -0.551 7.790 8.360 -0.380 -0.210 0.452 61 A N -1.219 120.768 122.820 -1.388 0.000 1.968 61 A HA -0.273 2.998 4.320 -1.749 0.000 0.217 61 A C 1.543 178.721 177.584 -0.676 0.000 1.169 61 A CA 2.928 54.183 52.037 -1.304 0.000 0.638 61 A CB -0.373 18.031 19.000 -0.992 0.000 0.812 61 A HN -0.601 6.834 8.150 -1.069 0.074 0.446 62 L N -1.641 119.269 121.223 -0.521 0.000 2.093 62 L HA -0.291 4.104 4.340 0.092 0.000 0.208 62 L C 2.027 178.815 176.870 -0.137 0.000 1.085 62 L CA 2.328 57.084 54.840 -0.140 0.000 0.755 62 L CB -0.013 41.982 42.059 -0.106 0.000 0.904 62 L HN 0.279 7.893 8.230 -0.694 0.200 0.435 63 A N -1.802 120.862 122.820 -0.260 0.000 2.019 63 A HA -0.248 4.001 4.320 -0.118 0.000 0.219 63 A C 1.144 178.628 177.584 -0.167 0.000 1.164 63 A CA 2.573 54.490 52.037 -0.201 0.000 0.644 63 A CB -0.628 18.225 19.000 -0.245 0.000 0.805 63 A HN 0.006 7.739 8.150 -0.367 0.197 0.449 64 A N -3.786 118.870 122.820 -0.272 0.000 2.208 64 A HA 0.032 4.333 4.320 -0.032 0.000 0.209 64 A C -0.223 177.487 177.584 0.210 0.000 1.161 64 A CA -0.201 51.758 52.037 -0.130 0.000 0.782 64 A CB 0.225 18.954 19.000 -0.451 0.000 0.816 64 A HN -0.297 7.430 8.150 -0.478 0.136 0.477 65 G N -1.246 107.678 108.800 0.206 0.000 2.291 65 G HA2 -0.323 3.836 3.960 0.195 0.000 0.271 65 G HA3 -0.323 3.777 3.960 0.233 0.000 0.271 65 G C -0.996 174.230 174.900 0.544 0.000 1.099 65 G CA 0.027 45.306 45.100 0.298 0.000 0.919 65 G HN -0.495 7.622 8.290 0.040 0.197 0.496 66 F N -1.136 118.910 119.950 0.160 0.000 2.452 66 F HA 0.154 4.755 4.527 0.123 0.000 0.353 66 F C -0.415 175.490 175.800 0.174 0.000 1.089 66 F CA -2.193 55.929 58.000 0.204 0.000 1.080 66 F CB 1.143 40.366 39.000 0.372 0.000 1.399 66 F HN -0.651 8.009 8.300 0.600 0.000 0.492 67 R N -1.659 118.950 120.500 0.182 0.000 2.892 67 R HA 0.522 4.877 4.340 0.026 0.000 0.265 67 R C -2.860 173.039 176.300 -0.668 0.000 1.025 67 R CA -2.735 53.306 56.100 -0.099 0.000 0.982 67 R CB 0.736 30.988 30.300 -0.079 0.000 1.185 67 R HN -0.135 8.218 8.270 0.138 0.000 0.484 68 P HA -0.038 3.246 4.420 -1.893 0.000 0.271 68 P C -0.972 176.041 177.300 -0.480 0.000 1.218 68 P CA -0.331 62.200 63.100 -0.949 0.000 0.780 68 P CB 0.419 31.859 31.700 -0.434 0.000 0.901 69 C N 3.564 122.631 119.300 -0.389 0.000 2.689 69 C HA -0.052 4.310 4.460 -0.163 0.000 0.409 69 C C 1.396 176.315 174.990 -0.118 0.000 1.293 69 C CA 0.388 59.291 59.018 -0.190 0.000 2.136 69 C CB 1.319 28.972 27.740 -0.145 0.000 2.719 69 C HN -0.065 7.885 8.230 -0.467 0.000 0.644 70 K N 3.132 123.491 120.400 -0.069 0.000 2.525 70 K HA -0.153 4.135 4.320 -0.053 0.000 0.192 70 K C -0.336 176.249 176.600 -0.026 0.000 1.029 70 K CA 2.368 58.629 56.287 -0.044 0.000 1.029 70 K CB -0.172 32.312 32.500 -0.028 0.000 0.814 70 K HN 0.377 8.594 8.250 -0.056 0.000 0.503 71 R N -4.877 115.609 120.500 -0.023 0.000 2.840 71 R HA 0.078 4.417 4.340 -0.001 0.000 0.173 71 R C 0.119 176.415 176.300 -0.006 0.000 0.791 71 R CA 2.606 58.704 56.100 -0.004 0.000 1.069 71 R CB 0.664 30.975 30.300 0.017 0.000 1.537 71 R HN 0.156 8.294 8.270 -0.038 0.109 0.609 72 C N -2.314 116.975 119.300 -0.018 0.000 2.518 72 C HA 0.157 4.618 4.460 0.002 0.000 0.283 72 C C -0.367 174.621 174.990 -0.003 0.000 1.351 72 C CA -0.300 58.711 59.018 -0.012 0.000 1.745 72 C CB -0.304 27.414 27.740 -0.035 0.000 2.107 72 C HN 0.112 8.321 8.230 -0.034 0.000 0.502 73 Q N 2.451 122.239 119.800 -0.019 0.000 2.242 73 Q HA -0.038 4.336 4.340 0.056 0.000 0.284 73 Q C -2.310 173.691 176.000 0.002 0.000 1.130 73 Q CA -1.844 53.961 55.803 0.003 0.000 0.940 73 Q CB -0.406 28.296 28.738 -0.059 0.000 1.146 73 Q HN -0.418 7.817 8.270 -0.058 0.000 0.388 74 P HA -0.314 4.110 4.420 0.007 0.000 0.148 74 P C -1.144 176.156 177.300 0.001 0.000 0.756 74 P CA 1.261 64.366 63.100 0.008 0.000 1.236 74 P CB -1.517 30.190 31.700 0.012 0.000 1.438 75 D N -0.612 119.786 120.400 -0.002 0.000 2.872 75 D HA -0.388 4.250 4.640 -0.003 0.000 0.248 75 D C -0.648 175.647 176.300 -0.009 0.000 1.104 75 D CA 1.049 55.046 54.000 -0.004 0.000 0.784 75 D CB -0.591 40.207 40.800 -0.003 0.000 1.036 75 D HN -0.150 8.206 8.370 -0.002 0.013 0.426 76 K N -0.534 119.857 120.400 -0.016 0.000 2.596 76 K HA -0.031 4.276 4.320 -0.021 0.000 0.211 76 K C -0.962 175.626 176.600 -0.020 0.000 1.046 76 K CA -1.244 55.029 56.287 -0.023 0.000 1.202 76 K CB -0.292 32.183 32.500 -0.041 0.000 0.925 76 K HN -0.168 8.072 8.250 -0.017 0.000 0.486 77 A N -0.760 122.053 122.820 -0.012 0.000 2.366 77 A HA -0.110 4.340 4.320 -0.007 -0.134 0.250 77 A C -0.435 177.143 177.584 -0.011 0.000 1.099 77 A CA 0.540 52.572 52.037 -0.008 0.000 0.794 77 A CB 0.858 19.855 19.000 -0.004 0.000 1.056 77 A HN -0.765 7.271 8.150 -0.010 0.108 0.499 78 N N -1.369 117.326 118.700 -0.008 0.000 2.342 78 N HA 0.281 5.013 4.740 -0.013 0.000 0.293 78 N C -1.501 174.002 175.510 -0.012 0.000 1.026 78 N CA -2.589 50.454 53.050 -0.011 0.000 0.857 78 N CB 0.912 39.394 38.487 -0.009 0.000 1.256 78 N HN -0.011 8.366 8.380 -0.005 0.000 0.484 79 P HA -0.012 4.395 4.420 -0.022 0.000 0.271 79 P C -0.248 177.033 177.300 -0.032 0.000 1.380 79 P CA -0.403 62.681 63.100 -0.027 0.000 0.992 79 P CB -0.329 31.349 31.700 -0.036 0.000 1.230 80 R N 5.319 125.808 120.500 -0.019 0.000 2.271 80 R HA -0.551 3.792 4.340 0.006 0.000 0.235 80 R C 0.353 176.633 176.300 -0.034 0.000 1.112 80 R CA 2.230 58.327 56.100 -0.006 0.000 0.886 80 R CB 0.099 30.407 30.300 0.014 0.000 0.934 80 R HN 0.022 8.286 8.270 -0.010 0.000 0.420 81 Q N -3.525 116.209 119.800 -0.111 0.000 2.411 81 Q HA -0.189 3.849 4.340 -0.504 0.000 0.305 81 Q C -1.770 174.026 176.000 -0.340 0.000 1.273 81 Q CA 1.057 56.668 55.803 -0.320 0.000 0.895 81 Q CB -1.263 27.350 28.738 -0.209 0.000 1.198 81 Q HN 0.136 8.355 8.270 -0.086 0.000 0.470 82 H N -5.858 113.214 119.070 0.004 0.000 4.237 82 H HA -0.270 4.289 4.556 0.004 0.000 0.290 82 H C -0.945 174.385 175.328 0.004 0.000 0.689 82 H CA 0.231 56.281 56.048 0.004 0.000 0.817 82 H CB -0.446 29.319 29.762 0.004 0.000 1.217 82 H HN -0.154 8.174 8.280 0.119 0.023 0.320 83 R N 2.936 123.509 120.500 0.122 0.000 2.498 83 R HA -0.095 4.277 4.340 0.053 0.000 0.334 83 R C -0.214 176.123 176.300 0.062 0.000 1.106 83 R CA 0.712 56.852 56.100 0.067 0.000 0.995 83 R CB -1.177 29.149 30.300 0.044 0.000 0.989 83 R HN 0.294 8.636 8.270 0.120 0.000 0.455 84 L N 5.208 126.464 121.223 0.055 0.000 3.481 84 L HA 0.055 4.416 4.340 0.034 0.000 0.267 84 L C -0.214 176.677 176.870 0.035 0.000 0.972 84 L CA -0.149 54.719 54.840 0.047 0.000 1.150 84 L CB 1.867 43.965 42.059 0.065 0.000 1.902 84 L HN -0.234 8.024 8.230 0.047 0.000 0.561 85 D N 3.080 123.494 120.400 0.024 0.000 3.508 85 D HA -0.307 4.341 4.640 0.014 0.000 0.499 85 D C -0.587 175.723 176.300 0.016 0.000 0.539 85 D CA 1.995 56.006 54.000 0.017 0.000 1.378 85 D CB 0.189 40.998 40.800 0.016 0.000 0.364 85 D HN 0.179 8.562 8.370 0.021 0.000 0.248 86 K N -3.103 117.308 120.400 0.017 0.000 3.035 86 K HA -0.041 4.285 4.320 0.009 0.000 0.330 86 K C -1.845 174.764 176.600 0.015 0.000 1.164 86 K CA -0.220 56.075 56.287 0.012 0.000 0.919 86 K CB 0.729 33.235 32.500 0.009 0.000 1.368 86 K HN -0.291 7.972 8.250 0.022 0.000 0.385 87 I N 3.749 124.325 120.570 0.010 0.000 2.293 87 I HA 0.044 4.226 4.170 0.019 0.000 0.299 87 I C 0.141 176.276 176.117 0.030 0.000 1.153 87 I CA -0.836 60.473 61.300 0.015 0.000 1.302 87 I CB -2.462 35.537 38.000 -0.001 0.000 1.460 87 I HN 0.254 8.467 8.210 0.004 0.000 0.552 88 T N 5.997 120.577 114.554 0.043 0.000 2.766 88 T HA -0.004 4.378 4.350 0.054 0.000 0.295 88 T C -0.050 174.734 174.700 0.139 0.000 1.024 88 T CA 0.010 62.148 62.100 0.064 0.000 1.018 88 T CB 1.163 70.054 68.868 0.038 0.000 1.002 88 T HN -0.145 8.117 8.240 0.036 0.000 0.532 89 H N -1.482 117.586 119.070 -0.002 0.000 4.827 89 H HA -0.247 4.308 4.556 -0.002 0.000 0.256 89 H C -2.268 173.058 175.328 -0.004 0.000 0.525 89 H CA 0.291 56.337 56.048 -0.002 0.000 0.694 89 H CB -0.218 29.543 29.762 -0.001 0.000 0.862 89 H HN 0.445 8.814 8.280 0.149 0.000 0.305 90 A N 1.443 124.127 122.820 -0.227 0.000 2.387 90 A HA 0.252 4.515 4.320 -0.095 0.000 0.303 90 A C -1.535 175.887 177.584 -0.271 0.000 1.145 90 A CA -0.623 51.299 52.037 -0.191 0.000 0.801 90 A CB 1.702 20.628 19.000 -0.124 0.000 1.342 90 A HN 0.123 7.862 8.150 -0.685 0.000 0.440 91 C N 1.241 120.451 119.300 -0.151 0.000 2.482 91 C HA 0.222 4.607 4.460 -0.125 0.000 0.378 91 C C -0.777 174.145 174.990 -0.114 0.000 1.284 91 C CA 0.575 59.522 59.018 -0.118 0.000 1.826 91 C CB -0.830 26.869 27.740 -0.069 0.000 2.473 91 C HN -0.083 8.082 8.230 -0.107 0.000 0.562 92 R N 0.000 120.435 120.500 -0.109 0.000 2.786 92 R HA 0.000 4.305 4.340 -0.058 0.000 0.208 92 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 92 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 92 R HN 0.000 8.203 8.270 -0.111 0.000 0.535