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 2k01_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcACQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKCLNK 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 K HA 0.000 4.332 4.320 0.020 0.000 0.191 1 K C 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.300 56.287 0.022 0.000 0.838 1 K CB 0.000 32.514 32.500 0.023 0.000 1.064 2 P HA 0.212 4.643 4.420 0.017 0.000 0.273 2 P C -1.265 176.043 177.300 0.014 0.000 1.531 2 P CA -0.403 62.707 63.100 0.016 0.000 1.027 2 P CB -0.258 31.450 31.700 0.013 0.000 1.387 3 V N 2.555 122.478 119.914 0.015 0.000 2.304 3 V HA 0.313 4.441 4.120 0.014 0.000 0.269 3 V C -0.921 175.179 176.094 0.010 0.000 1.036 3 V CA -1.424 60.885 62.300 0.014 0.000 0.840 3 V CB -0.254 31.580 31.823 0.019 0.000 1.036 3 V HN -0.192 8.008 8.190 0.016 0.000 0.466 4 S N 7.053 122.758 115.700 0.007 0.000 2.411 4 S HA 0.194 4.807 4.470 -0.003 -0.145 0.304 4 S C -0.855 173.749 174.600 0.006 0.000 1.098 4 S CA -0.557 57.644 58.200 0.002 0.000 1.068 4 S CB -0.104 63.095 63.200 -0.001 0.000 1.032 4 S HN 0.117 8.432 8.310 0.008 0.000 0.511 5 L N 4.921 126.147 121.223 0.006 0.000 2.393 5 L HA 0.350 4.705 4.340 0.025 0.000 0.260 5 L C -1.817 175.058 176.870 0.009 0.000 1.002 5 L CA -0.705 54.147 54.840 0.019 0.000 0.818 5 L CB 3.042 45.118 42.059 0.028 0.000 1.369 5 L HN -0.280 7.949 8.230 -0.001 0.000 0.412 6 S N 0.299 116.023 115.700 0.039 0.000 2.549 6 S HA 0.347 4.758 4.470 -0.099 0.000 0.297 6 S C -0.329 174.346 174.600 0.125 0.000 1.115 6 S CA -0.075 58.126 58.200 0.001 0.000 1.059 6 S CB 0.934 64.154 63.200 0.034 0.000 1.046 6 S HN 0.097 8.451 8.310 0.072 0.000 0.506 7 Y N -0.295 119.998 120.300 -0.011 0.000 2.749 7 Y HA -0.521 4.019 4.550 -0.017 0.000 0.482 7 Y C -0.344 175.548 175.900 -0.013 0.000 1.210 7 Y CA 3.382 61.474 58.100 -0.013 0.000 2.729 7 Y CB -1.256 37.198 38.460 -0.010 0.000 0.974 7 Y HN 0.933 8.891 8.280 -0.356 0.109 0.548 8 R N 2.011 122.597 120.500 0.143 0.000 2.234 8 R HA 0.139 4.519 4.340 0.066 0.000 0.324 8 R C -0.776 175.547 176.300 0.038 0.000 1.054 8 R CA -0.476 55.669 56.100 0.075 0.000 0.912 8 R CB 0.524 30.865 30.300 0.069 0.000 1.030 8 R HN -0.363 7.936 8.270 0.175 0.076 0.455 9 c N 6.936 125.547 118.600 0.017 0.000 2.341 9 c HA 0.400 4.968 4.570 -0.004 0.000 0.338 9 c C -1.257 172.844 174.090 0.018 0.000 1.257 9 c CA -2.524 53.806 56.329 0.001 0.000 1.883 9 c CB -1.310 41.186 42.510 -0.023 0.000 2.334 9 c HN 0.423 8.662 8.230 0.016 0.000 0.524 10 P HA -0.136 4.308 4.420 0.040 0.000 0.216 10 P C -1.017 176.315 177.300 0.053 0.000 1.153 10 P CA 1.036 64.157 63.100 0.035 0.000 0.858 10 P CB 0.461 32.176 31.700 0.026 0.000 0.789 11 c N -1.412 117.216 118.600 0.046 0.000 2.239 11 c HA 0.189 4.824 4.570 0.109 0.000 0.323 11 c C 0.015 174.138 174.090 0.054 0.000 1.205 11 c CA -0.485 55.889 56.329 0.076 0.000 1.584 11 c CB -1.473 41.081 42.510 0.073 0.000 2.201 11 c HN -0.354 8.177 8.230 0.024 -0.287 0.475 12 R N 3.312 123.852 120.500 0.067 0.000 2.105 12 R HA 0.039 4.322 4.340 -0.094 0.000 0.214 12 R C -0.113 176.079 176.300 -0.181 0.000 1.091 12 R CA 1.209 57.256 56.100 -0.090 0.000 1.007 12 R CB 0.796 31.004 30.300 -0.153 0.000 0.912 12 R HN 0.440 8.795 8.270 0.142 0.000 0.450 13 F N -1.913 118.091 119.950 0.090 0.000 2.425 13 F HA 0.059 4.660 4.527 0.124 0.000 0.331 13 F C -0.745 175.146 175.800 0.152 0.000 1.085 13 F CA -1.032 57.023 58.000 0.091 0.000 1.028 13 F CB 1.406 40.413 39.000 0.011 0.000 1.177 13 F HN -0.555 7.969 8.300 0.374 0.000 0.487 14 F N 0.070 120.121 119.950 0.169 0.000 2.577 14 F HA 0.194 4.880 4.527 0.089 -0.106 0.318 14 F C -1.428 174.432 175.800 0.100 0.000 1.065 14 F CA -2.589 55.468 58.000 0.094 0.000 0.929 14 F CB 3.139 42.158 39.000 0.032 0.000 1.237 14 F HN -0.220 8.150 8.300 0.116 0.000 0.468 15 E N 1.101 121.376 120.200 0.126 0.000 2.316 15 E HA 0.111 4.429 4.350 -0.053 0.000 0.275 15 E C -0.196 176.441 176.600 0.062 0.000 1.029 15 E CA -0.376 56.046 56.400 0.037 0.000 0.871 15 E CB 1.465 31.235 29.700 0.117 0.000 1.022 15 E HN 0.652 9.047 8.360 0.257 0.119 0.418 16 S N 6.264 121.932 115.700 -0.054 0.000 2.650 16 S HA 0.178 4.804 4.470 0.260 0.000 0.240 16 S C -0.013 174.701 174.600 0.190 0.000 1.007 16 S CA 0.573 58.806 58.200 0.053 0.000 0.984 16 S CB 0.176 63.264 63.200 -0.186 0.000 0.910 16 S HN 0.343 8.607 8.310 -0.077 0.000 0.509 17 H N 1.371 120.487 119.070 0.076 0.000 2.672 17 H HA 0.158 4.765 4.556 0.085 0.000 0.277 17 H C -0.626 174.768 175.328 0.109 0.000 1.074 17 H CA -0.445 55.649 56.048 0.077 0.000 1.173 17 H CB 1.554 31.334 29.762 0.030 0.000 1.558 17 H HN -0.092 8.815 8.280 0.215 -0.498 0.539 18 V N 1.189 121.194 119.914 0.152 0.000 2.673 18 V HA -0.131 4.029 4.120 0.067 0.000 0.303 18 V C -1.705 174.446 176.094 0.095 0.000 1.046 18 V CA 0.395 62.791 62.300 0.161 0.000 1.126 18 V CB 1.226 33.255 31.823 0.345 0.000 0.934 18 V HN -0.535 7.731 8.190 0.226 0.061 0.487 19 A N 7.071 129.807 122.820 -0.140 0.000 2.371 19 A HA 0.490 4.513 4.320 -0.496 0.000 0.311 19 A C -0.879 176.296 177.584 -0.682 0.000 1.068 19 A CA -1.268 50.520 52.037 -0.413 0.000 0.744 19 A CB 2.095 20.908 19.000 -0.312 0.000 1.239 19 A HN 0.342 8.422 8.150 -0.116 0.000 0.435 20 R N 4.258 123.988 120.500 -1.282 0.000 2.120 20 R HA -0.331 3.270 4.340 -1.232 0.000 0.234 20 R C 0.273 176.310 176.300 -0.438 0.000 1.123 20 R CA 2.559 57.988 56.100 -1.119 0.000 0.975 20 R CB -0.553 29.127 30.300 -1.034 0.000 0.866 20 R HN 0.573 7.943 8.270 -1.499 0.000 0.446 21 A N -5.832 116.776 122.820 -0.352 0.000 2.070 21 A HA -0.191 4.035 4.320 -0.157 0.000 0.220 21 A C 0.545 178.039 177.584 -0.149 0.000 1.159 21 A CA 2.257 54.176 52.037 -0.196 0.000 0.656 21 A CB -0.295 18.606 19.000 -0.165 0.000 0.800 21 A HN -0.036 7.842 8.150 -0.422 0.019 0.453 22 N N -3.324 115.270 118.700 -0.176 0.000 2.415 22 N HA 0.037 4.726 4.740 -0.085 0.000 0.174 22 N C -0.371 175.085 175.510 -0.091 0.000 1.048 22 N CA 0.685 53.666 53.050 -0.115 0.000 0.895 22 N CB 1.319 39.739 38.487 -0.112 0.000 1.036 22 N HN -0.388 7.672 8.380 -0.251 0.169 0.449 23 V N 1.586 121.430 119.914 -0.117 0.000 2.479 23 V HA -0.237 4.034 4.120 -0.049 -0.180 0.281 23 V C -0.105 175.994 176.094 0.008 0.000 1.031 23 V CA 1.993 64.266 62.300 -0.045 0.000 1.038 23 V CB -0.502 31.331 31.823 0.016 0.000 0.981 23 V HN -0.325 7.635 8.190 -0.209 0.104 0.478 24 K N 5.956 126.338 120.400 -0.030 0.000 2.137 24 K HA -0.125 4.229 4.320 0.057 0.000 0.202 24 K C -0.302 176.397 176.600 0.164 0.000 1.052 24 K CA 1.845 58.150 56.287 0.029 0.000 0.961 24 K CB 0.961 33.441 32.500 -0.033 0.000 0.741 24 K HN 0.779 8.857 8.250 -0.101 0.112 0.452 25 H N -6.778 112.374 119.070 0.136 0.000 3.003 25 H HA 0.285 5.018 4.556 0.294 0.000 0.327 25 H C -2.662 172.704 175.328 0.064 0.000 1.353 25 H CA -1.214 54.930 56.048 0.160 0.000 1.142 25 H CB 1.357 31.188 29.762 0.115 0.000 1.864 25 H HN -0.801 7.351 8.280 -0.215 0.000 0.529 26 L N -0.673 120.655 121.223 0.175 0.000 2.330 26 L HA 1.048 5.630 4.340 -0.019 -0.254 0.271 26 L C -0.386 176.551 176.870 0.112 0.000 1.013 26 L CA -1.729 53.111 54.840 0.001 0.000 0.816 26 L CB 3.032 44.917 42.059 -0.290 0.000 1.287 26 L HN 0.209 8.600 8.230 0.268 0.000 0.435 27 K N 2.452 122.891 120.400 0.064 0.000 2.545 27 K HA 0.277 4.637 4.320 0.067 0.000 0.252 27 K C -1.882 174.724 176.600 0.009 0.000 0.948 27 K CA -1.045 55.281 56.287 0.065 0.000 0.827 27 K CB 2.764 35.326 32.500 0.102 0.000 1.128 27 K HN 0.638 8.796 8.250 0.016 0.101 0.429 28 I N 6.289 126.858 120.570 -0.002 0.000 2.312 28 I HA 0.587 4.988 4.170 -0.036 -0.254 0.290 28 I C -0.034 176.075 176.117 -0.013 0.000 1.008 28 I CA -2.396 58.892 61.300 -0.021 0.000 1.226 28 I CB -0.490 37.494 38.000 -0.026 0.000 1.371 28 I HN 0.309 8.524 8.210 0.009 0.000 0.468 29 L N 7.636 128.849 121.223 -0.016 0.000 2.418 29 L HA 0.083 4.421 4.340 -0.004 0.000 0.265 29 L C -0.088 176.770 176.870 -0.019 0.000 1.143 29 L CA -1.081 53.753 54.840 -0.011 0.000 0.809 29 L CB 0.783 42.839 42.059 -0.006 0.000 1.124 29 L HN 0.439 8.655 8.230 -0.023 0.000 0.456 30 N N 1.620 120.311 118.700 -0.015 0.000 2.462 30 N HA 0.061 4.786 4.740 -0.026 0.000 0.242 30 N C -1.334 174.161 175.510 -0.024 0.000 1.010 30 N CA -0.489 52.548 53.050 -0.020 0.000 0.939 30 N CB 0.548 39.026 38.487 -0.014 0.000 1.127 30 N HN 0.140 8.514 8.380 -0.009 0.000 0.509 31 T N 4.706 119.238 114.554 -0.037 0.000 2.786 31 T HA 0.594 4.923 4.350 -0.035 0.000 0.283 31 T C -0.568 174.095 174.700 -0.061 0.000 0.992 31 T CA -3.151 58.921 62.100 -0.046 0.000 0.954 31 T CB 0.920 69.754 68.868 -0.056 0.000 0.934 31 T HN -0.147 8.068 8.240 -0.041 0.000 0.440 32 P HA -0.087 4.302 4.420 -0.053 0.000 0.216 32 P C -0.719 176.512 177.300 -0.115 0.000 1.150 32 P CA 1.640 64.701 63.100 -0.065 0.000 0.837 32 P CB 0.376 32.051 31.700 -0.041 0.000 0.786 33 N N -2.400 116.194 118.700 -0.176 0.000 2.726 33 N HA 0.083 4.686 4.740 -0.229 0.000 0.253 33 N C -2.427 172.906 175.510 -0.294 0.000 1.530 33 N CA -0.219 52.650 53.050 -0.302 0.000 0.772 33 N CB 0.374 38.525 38.487 -0.560 0.000 1.220 33 N HN 0.025 8.306 8.380 -0.147 0.011 0.508 34 c N -1.318 117.174 118.600 -0.180 0.000 3.318 34 c HA 0.370 4.849 4.570 -0.153 0.000 0.322 34 c C -1.175 172.849 174.090 -0.111 0.000 1.398 34 c CA -0.513 55.734 56.329 -0.137 0.000 1.339 34 c CB 4.120 46.572 42.510 -0.098 0.000 1.668 34 c HN -0.333 7.808 8.230 -0.148 0.000 0.462 35 A N 0.099 122.858 122.820 -0.101 0.000 2.296 35 A HA 0.064 4.328 4.320 -0.094 0.000 0.264 35 A C -0.994 176.534 177.584 -0.093 0.000 1.097 35 A CA -0.178 51.801 52.037 -0.097 0.000 0.811 35 A CB 0.539 19.476 19.000 -0.105 0.000 1.072 35 A HN 0.156 8.247 8.150 -0.099 0.000 0.495 36 C N 1.846 121.088 119.300 -0.095 0.000 2.551 36 C HA -0.176 4.238 4.460 -0.077 0.000 0.400 36 C C 0.029 174.959 174.990 -0.099 0.000 1.460 36 C CA 0.412 59.375 59.018 -0.092 0.000 1.447 36 C CB -1.067 26.613 27.740 -0.100 0.000 2.401 36 C HN -0.060 8.112 8.230 -0.097 0.000 0.623 37 Q N 6.988 126.743 119.800 -0.076 0.000 2.314 37 Q HA 0.063 4.359 4.340 -0.073 0.000 0.257 37 Q C -1.028 174.934 176.000 -0.062 0.000 0.975 37 Q CA -0.890 54.875 55.803 -0.063 0.000 0.933 37 Q CB 0.301 29.017 28.738 -0.036 0.000 1.195 37 Q HN 0.066 8.297 8.270 -0.064 0.000 0.426 38 I N 5.499 126.023 120.570 -0.077 0.000 2.436 38 I HA 0.551 4.872 4.170 -0.070 -0.193 0.289 38 I C -1.718 174.372 176.117 -0.045 0.000 1.010 38 I CA -1.114 60.135 61.300 -0.085 0.000 1.098 38 I CB 2.778 40.683 38.000 -0.158 0.000 1.266 38 I HN -0.204 7.955 8.210 -0.085 0.000 0.434 39 V N 7.492 127.393 119.914 -0.021 0.000 2.483 39 V HA 0.356 4.582 4.120 0.022 -0.093 0.295 39 V C -1.961 174.134 176.094 0.002 0.000 1.035 39 V CA -1.556 60.750 62.300 0.010 0.000 0.896 39 V CB 3.506 35.349 31.823 0.032 0.000 0.986 39 V HN 0.977 9.031 8.190 -0.023 0.122 0.447 40 A N 7.384 130.216 122.820 0.020 0.000 2.303 40 A HA 0.678 5.133 4.320 -0.003 -0.136 0.320 40 A C -2.321 175.236 177.584 -0.044 0.000 1.192 40 A CA -2.178 49.870 52.037 0.019 0.000 0.821 40 A CB 2.517 21.593 19.000 0.126 0.000 1.188 40 A HN 1.101 9.174 8.150 0.040 0.101 0.492 41 R N 4.995 125.386 120.500 -0.182 0.000 2.294 41 R HA 0.345 4.616 4.340 -0.115 0.000 0.319 41 R C -1.748 174.452 176.300 -0.168 0.000 0.984 41 R CA -1.410 54.553 56.100 -0.228 0.000 0.861 41 R CB 2.055 32.054 30.300 -0.502 0.000 1.104 41 R HN 0.424 8.541 8.270 -0.256 0.000 0.451 42 L N 5.689 126.863 121.223 -0.082 0.000 2.375 42 L HA 0.634 5.128 4.340 -0.061 -0.191 0.268 42 L C 0.015 176.858 176.870 -0.045 0.000 1.058 42 L CA -1.423 53.385 54.840 -0.053 0.000 0.803 42 L CB 1.585 43.630 42.059 -0.022 0.000 1.212 42 L HN 0.129 8.324 8.230 -0.058 0.000 0.451 43 K N -0.414 119.965 120.400 -0.035 0.000 2.298 43 K HA -0.007 4.303 4.320 -0.017 0.000 0.280 43 K C 0.715 177.309 176.600 -0.011 0.000 1.032 43 K CA 0.182 56.457 56.287 -0.020 0.000 0.958 43 K CB 0.508 32.996 32.500 -0.018 0.000 0.978 43 K HN 0.265 8.657 8.250 -0.040 -0.166 0.472 44 N N 3.830 122.529 118.700 -0.002 0.000 3.286 44 N HA -0.429 4.314 4.740 0.006 0.000 0.184 44 N C 0.226 175.737 175.510 0.002 0.000 0.209 44 N CA 2.887 55.939 53.050 0.002 0.000 2.241 44 N CB -0.855 37.633 38.487 0.001 0.000 1.241 44 N HN 0.696 9.077 8.380 0.001 0.000 0.403 45 N N 1.353 120.054 118.700 0.001 0.000 2.416 45 N HA 0.023 4.765 4.740 0.004 0.000 0.177 45 N C 0.137 175.649 175.510 0.005 0.000 1.036 45 N CA 1.107 54.159 53.050 0.003 0.000 0.901 45 N CB 0.662 39.151 38.487 0.003 0.000 0.976 45 N HN 0.074 8.421 8.380 -0.002 0.032 0.444 46 N N -0.575 118.127 118.700 0.003 0.000 2.448 46 N HA 0.192 4.938 4.740 0.010 0.000 0.274 46 N C -1.752 173.760 175.510 0.004 0.000 1.239 46 N CA -0.552 52.502 53.050 0.006 0.000 0.982 46 N CB 1.669 40.161 38.487 0.008 0.000 1.199 46 N HN -0.629 7.717 8.380 -0.001 0.034 0.576 47 R N -1.765 118.739 120.500 0.007 0.000 2.740 47 R HA 0.129 4.472 4.340 0.006 0.000 0.223 47 R C -1.156 175.145 176.300 0.001 0.000 1.362 47 R CA -0.783 55.322 56.100 0.007 0.000 1.069 47 R CB 1.252 31.559 30.300 0.012 0.000 1.739 47 R HN -0.048 8.229 8.270 0.013 0.000 0.533 48 Q N 1.406 121.209 119.800 0.006 0.000 2.257 48 Q HA 0.245 4.675 4.340 -0.020 -0.103 0.255 48 Q C -0.828 175.185 176.000 0.021 0.000 0.920 48 Q CA -0.372 55.432 55.803 0.001 0.000 0.927 48 Q CB 1.688 30.432 28.738 0.010 0.000 1.229 48 Q HN 0.122 8.399 8.270 0.012 0.000 0.433 49 V N 0.492 120.424 119.914 0.029 0.000 3.040 49 V HA 0.554 4.704 4.120 0.050 0.000 0.312 49 V C -2.807 173.327 176.094 0.066 0.000 1.115 49 V CA -2.410 59.922 62.300 0.053 0.000 0.998 49 V CB 4.053 35.916 31.823 0.067 0.000 1.042 49 V HN 0.983 9.074 8.190 0.019 0.110 0.433 50 c N 3.069 121.721 118.600 0.086 0.000 2.329 50 c HA 0.429 5.123 4.570 0.066 -0.084 0.329 50 c C -0.620 173.561 174.090 0.153 0.000 1.275 50 c CA -2.140 54.246 56.329 0.094 0.000 1.726 50 c CB 0.108 42.672 42.510 0.091 0.000 2.291 50 c HN 0.370 8.654 8.230 0.090 0.000 0.514 51 I N 0.366 121.008 120.570 0.121 0.000 3.522 51 I HA 0.691 5.101 4.170 0.400 0.000 0.292 51 I C -2.443 173.654 176.117 -0.034 0.000 1.147 51 I CA -2.360 59.044 61.300 0.174 0.000 1.032 51 I CB 3.223 41.289 38.000 0.110 0.000 1.337 51 I HN 1.028 9.155 8.210 0.052 0.115 0.496 52 D N -1.785 118.438 120.400 -0.295 0.000 2.619 52 D HA 0.574 4.979 4.640 -0.392 0.000 0.241 52 D C -1.021 174.997 176.300 -0.469 0.000 1.087 52 D CA -3.645 50.008 54.000 -0.578 0.000 0.851 52 D CB 3.512 43.501 40.800 -1.351 0.000 1.474 52 D HN 0.256 8.512 8.370 -0.191 0.000 0.478 53 P HA -0.035 4.184 4.420 -0.336 0.000 0.231 53 P C -0.102 177.020 177.300 -0.297 0.000 1.158 53 P CA 0.974 63.887 63.100 -0.311 0.000 0.763 53 P CB -0.026 31.538 31.700 -0.226 0.000 0.805 54 K N -3.337 116.860 120.400 -0.338 0.000 2.152 54 K HA -0.228 3.978 4.320 -0.190 0.000 0.206 54 K C 0.838 177.308 176.600 -0.217 0.000 1.048 54 K CA 0.388 56.524 56.287 -0.251 0.000 0.933 54 K CB -0.261 32.085 32.500 -0.255 0.000 0.721 54 K HN -0.126 8.162 8.250 -0.432 -0.298 0.447 55 L N 0.438 121.484 121.223 -0.295 0.000 2.584 55 L HA -0.102 4.141 4.340 -0.162 0.000 0.272 55 L C 1.111 177.789 176.870 -0.321 0.000 1.195 55 L CA 0.053 54.704 54.840 -0.314 0.000 0.920 55 L CB -0.057 41.682 42.059 -0.533 0.000 1.173 55 L HN -0.716 7.257 8.230 -0.371 0.035 0.489 56 K N 4.445 124.758 120.400 -0.146 0.000 2.097 56 K HA -0.207 4.067 4.320 -0.076 0.000 0.206 56 K C 1.669 178.269 176.600 0.001 0.000 1.049 56 K CA 3.295 59.551 56.287 -0.052 0.000 0.933 56 K CB -0.104 32.411 32.500 0.026 0.000 0.717 56 K HN 0.582 8.790 8.250 -0.071 0.000 0.442 57 W N -5.034 116.289 121.300 0.037 0.000 2.425 57 W HA 0.002 4.960 4.660 0.061 -0.262 0.277 57 W C 1.423 178.004 176.519 0.103 0.000 1.231 57 W CA 0.936 58.321 57.345 0.066 0.000 1.248 57 W CB -1.145 28.357 29.460 0.070 0.000 1.117 57 W HN 0.025 8.241 8.180 0.059 0.000 0.568 58 I N 1.985 122.196 120.570 -0.598 0.000 2.179 58 I HA -0.533 3.269 4.170 -0.612 0.000 0.242 58 I C 2.072 178.100 176.117 -0.149 0.000 1.088 58 I CA 2.662 63.611 61.300 -0.585 0.000 1.357 58 I CB -0.968 36.564 38.000 -0.780 0.000 1.051 58 I HN -0.892 6.648 8.210 -0.904 0.128 0.409 59 Q N -1.542 118.184 119.800 -0.124 0.000 2.167 59 Q HA -0.341 3.967 4.340 -0.053 0.000 0.202 59 Q C 2.800 178.826 176.000 0.043 0.000 0.970 59 Q CA 3.506 59.283 55.803 -0.042 0.000 0.855 59 Q CB -0.321 28.382 28.738 -0.058 0.000 0.911 59 Q HN -0.450 7.625 8.270 -0.187 0.083 0.438 60 E N 0.219 120.477 120.200 0.098 0.000 2.152 60 E HA -0.303 4.097 4.350 0.083 0.000 0.192 60 E C 2.267 178.971 176.600 0.173 0.000 0.983 60 E CA 2.588 59.064 56.400 0.128 0.000 0.818 60 E CB -0.303 29.491 29.700 0.156 0.000 0.758 60 E HN -0.448 7.862 8.360 0.095 0.108 0.467 61 Y N 0.390 120.755 120.300 0.109 0.000 2.128 61 Y HA -0.395 4.241 4.550 0.144 0.000 0.284 61 Y C 1.781 177.719 175.900 0.064 0.000 1.154 61 Y CA 3.802 61.979 58.100 0.127 0.000 1.149 61 Y CB 0.287 38.856 38.460 0.182 0.000 0.976 61 Y HN -0.435 7.934 8.280 0.359 0.126 0.505 62 L N -6.672 114.702 121.223 0.251 0.000 2.217 62 L HA 0.095 4.534 4.340 0.165 0.000 0.211 62 L C 2.213 179.129 176.870 0.077 0.000 1.107 62 L CA 1.814 56.736 54.840 0.137 0.000 0.783 62 L CB -0.513 41.589 42.059 0.071 0.000 0.919 62 L HN -0.609 7.756 8.230 0.224 0.000 0.442 63 E N -0.434 119.806 120.200 0.067 0.000 2.209 63 E HA -0.339 4.028 4.350 0.029 0.000 0.196 63 E C 1.706 178.325 176.600 0.032 0.000 0.993 63 E CA 2.771 59.195 56.400 0.040 0.000 0.819 63 E CB -0.795 28.928 29.700 0.038 0.000 0.745 63 E HN 0.120 8.340 8.360 0.083 0.190 0.477 64 K N -3.805 116.615 120.400 0.034 0.000 2.288 64 K HA -0.077 4.245 4.320 0.003 0.000 0.201 64 K C 1.567 178.175 176.600 0.012 0.000 1.048 64 K CA 1.002 57.293 56.287 0.007 0.000 0.956 64 K CB -0.478 32.005 32.500 -0.030 0.000 0.746 64 K HN -0.351 7.801 8.250 0.055 0.130 0.461 65 C N -2.261 117.058 119.300 0.031 0.000 2.485 65 C HA -0.008 4.467 4.460 0.024 0.000 0.277 65 C C 0.531 175.533 174.990 0.020 0.000 1.376 65 C CA 0.846 59.882 59.018 0.030 0.000 1.759 65 C CB -0.267 27.501 27.740 0.048 0.000 1.970 65 C HN -0.351 7.729 8.230 0.048 0.179 0.509 66 L N 0.179 121.413 121.223 0.019 0.000 2.325 66 L HA -0.140 4.206 4.340 0.010 0.000 0.284 66 L C -0.529 176.346 176.870 0.008 0.000 1.089 66 L CA 0.885 55.732 54.840 0.012 0.000 0.836 66 L CB -0.811 41.255 42.059 0.012 0.000 1.184 66 L HN -0.546 7.545 8.230 0.024 0.154 0.444 67 N N 0.642 119.345 118.700 0.006 0.000 2.857 67 N HA -0.388 4.354 4.740 0.003 0.000 0.242 67 N C -0.500 175.012 175.510 0.003 0.000 0.983 67 N CA 1.169 54.221 53.050 0.003 0.000 0.934 67 N CB -0.314 38.175 38.487 0.003 0.000 1.115 67 N HN 0.392 8.776 8.380 0.006 0.000 0.593 68 K N 0.000 120.402 120.400 0.003 0.000 0.000 68 K HA 0.000 4.481 4.320 -0.001 -0.162 0.000 68 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 68 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 68 K HN 0.000 8.124 8.250 0.005 0.129 0.000