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 2cw1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKKLDLKKF VEDKNQEYAA RALGLSQKLI EEVLKRGLPV YVETNKDGNI DATA SEQUENCE KVYITQDGIT QPFPP 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 4.321 4.480 -0.265 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.201 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.214 0.000 1.302 2 R N -3.389 117.203 120.500 0.153 0.000 4.010 2 R HA -0.330 4.150 4.340 0.232 0.000 0.409 2 R C -0.532 175.769 176.300 0.001 0.000 1.120 2 R CA 1.233 57.410 56.100 0.128 0.000 1.244 2 R CB -1.112 29.205 30.300 0.028 0.000 1.799 2 R HN 0.188 8.580 8.270 0.204 0.000 0.559 3 K N 0.290 120.701 120.400 0.017 0.000 2.231 3 K HA 0.070 4.304 4.320 -0.143 0.000 0.255 3 K C -1.573 174.809 176.600 -0.364 0.000 1.108 3 K CA -0.902 55.313 56.287 -0.121 0.000 0.997 3 K CB -0.302 32.171 32.500 -0.045 0.000 1.549 3 K HN -0.182 8.057 8.250 0.165 0.111 0.419 4 K N 3.909 123.932 120.400 -0.628 0.000 2.203 4 K HA 0.594 4.507 4.320 -0.891 -0.128 0.251 4 K C -1.156 175.203 176.600 -0.402 0.000 0.944 4 K CA -1.998 53.774 56.287 -0.859 0.000 0.829 4 K CB 1.569 33.293 32.500 -1.293 0.000 1.125 4 K HN -0.406 7.569 8.250 -0.458 0.000 0.430 5 L N -3.062 117.984 121.223 -0.294 0.000 2.622 5 L HA 0.420 4.669 4.340 -0.152 0.000 0.258 5 L C -1.649 175.160 176.870 -0.102 0.000 0.996 5 L CA -1.190 53.548 54.840 -0.169 0.000 0.858 5 L CB 2.830 44.797 42.059 -0.153 0.000 1.449 5 L HN -0.144 7.903 8.230 -0.305 0.000 0.411 6 D N 1.524 121.895 120.400 -0.049 0.000 2.380 6 D HA -0.045 4.585 4.640 -0.017 0.000 0.270 6 D C 0.566 176.887 176.300 0.036 0.000 1.363 6 D CA -0.425 53.571 54.000 -0.008 0.000 1.057 6 D CB -0.057 40.746 40.800 0.006 0.000 1.096 6 D HN 0.219 8.560 8.370 -0.048 0.000 0.524 7 L N 6.953 128.196 121.223 0.034 0.000 2.151 7 L HA -0.458 3.967 4.340 0.141 0.000 0.215 7 L C 0.650 177.601 176.870 0.135 0.000 1.084 7 L CA 2.604 57.504 54.840 0.099 0.000 0.764 7 L CB 0.183 42.279 42.059 0.062 0.000 0.891 7 L HN -0.009 8.222 8.230 0.001 0.000 0.435 8 K N -1.555 118.893 120.400 0.080 0.000 2.032 8 K HA -0.486 3.873 4.320 0.064 0.000 0.209 8 K C 1.707 178.357 176.600 0.083 0.000 1.048 8 K CA 3.782 60.109 56.287 0.067 0.000 0.927 8 K CB -0.318 32.207 32.500 0.041 0.000 0.712 8 K HN -0.370 8.076 8.250 0.055 -0.163 0.441 9 K N -1.615 118.841 120.400 0.092 0.000 2.097 9 K HA -0.292 4.069 4.320 0.069 0.000 0.206 9 K C 2.276 178.979 176.600 0.170 0.000 1.049 9 K CA 2.678 59.025 56.287 0.101 0.000 0.933 9 K CB -0.833 31.718 32.500 0.085 0.000 0.717 9 K HN -0.097 8.106 8.250 0.079 0.094 0.442 10 F N 0.083 120.056 119.950 0.040 0.000 2.146 10 F HA -0.256 4.331 4.527 0.101 0.000 0.298 10 F C 2.027 177.903 175.800 0.127 0.000 1.096 10 F CA 2.324 60.371 58.000 0.079 0.000 1.275 10 F CB 0.276 39.301 39.000 0.041 0.000 1.008 10 F HN -0.700 7.673 8.300 0.292 0.102 0.480 11 V N 1.079 121.036 119.914 0.071 0.000 2.427 11 V HA -0.401 3.777 4.120 -0.085 -0.110 0.248 11 V C 2.219 178.304 176.094 -0.015 0.000 1.051 11 V CA 3.867 66.160 62.300 -0.012 0.000 1.048 11 V CB -0.111 31.733 31.823 0.034 0.000 0.666 11 V HN 0.384 8.605 8.190 0.173 0.074 0.456 12 E N -2.775 117.432 120.200 0.012 0.000 2.331 12 E HA -0.301 4.046 4.350 -0.006 0.000 0.199 12 E C 0.770 177.350 176.600 -0.035 0.000 1.008 12 E CA 2.089 58.488 56.400 -0.002 0.000 0.843 12 E CB -0.772 28.937 29.700 0.016 0.000 0.761 12 E HN -0.022 8.168 8.360 0.044 0.197 0.507 13 D N -2.185 118.179 120.400 -0.060 0.000 2.144 13 D HA -0.197 4.382 4.640 -0.102 0.000 0.199 13 D C 0.964 177.149 176.300 -0.191 0.000 0.984 13 D CA 2.391 56.307 54.000 -0.138 0.000 0.834 13 D CB 0.581 41.250 40.800 -0.218 0.000 0.955 13 D HN -0.592 7.570 8.370 -0.044 0.181 0.465 14 K N -6.648 113.663 120.400 -0.148 0.000 3.010 14 K HA 0.055 4.302 4.320 -0.122 0.000 0.205 14 K C -0.881 175.689 176.600 -0.050 0.000 1.704 14 K CA 0.362 56.576 56.287 -0.121 0.000 1.297 14 K CB 3.576 35.979 32.500 -0.162 0.000 2.032 14 K HN -0.079 8.096 8.250 -0.100 0.014 0.573 15 N N -3.259 115.429 118.700 -0.020 0.000 3.199 15 N HA -0.076 4.678 4.740 -0.007 -0.018 0.347 15 N C -1.929 173.585 175.510 0.007 0.000 1.298 15 N CA 0.124 53.171 53.050 -0.004 0.000 0.837 15 N CB -0.263 38.223 38.487 -0.002 0.000 1.934 15 N HN -0.540 7.834 8.380 -0.009 0.000 0.373 16 Q N -1.361 118.446 119.800 0.011 0.000 2.432 16 Q HA -0.115 4.231 4.340 0.010 0.000 0.205 16 Q C 1.326 177.334 176.000 0.014 0.000 0.945 16 Q CA 2.311 58.123 55.803 0.014 0.000 0.924 16 Q CB -0.286 28.465 28.738 0.021 0.000 1.016 16 Q HN 0.425 8.702 8.270 0.011 0.000 0.503 17 E N 0.058 120.272 120.200 0.024 0.000 2.046 17 E HA -0.296 4.249 4.350 0.022 -0.182 0.190 17 E C 1.145 177.770 176.600 0.040 0.000 0.982 17 E CA 2.377 58.796 56.400 0.031 0.000 0.800 17 E CB -0.388 29.334 29.700 0.035 0.000 0.756 17 E HN -0.069 8.386 8.360 0.024 -0.081 0.449 18 Y N -0.053 120.189 120.300 -0.097 0.000 2.200 18 Y HA -0.354 4.138 4.550 -0.095 0.000 0.290 18 Y C 1.087 176.880 175.900 -0.178 0.000 1.137 18 Y CA 2.846 60.858 58.100 -0.147 0.000 1.163 18 Y CB -0.188 38.136 38.460 -0.227 0.000 0.988 18 Y HN -0.641 7.714 8.280 0.124 0.000 0.518 19 A N -2.200 120.451 122.820 -0.282 0.000 1.933 19 A HA -0.376 3.652 4.320 -0.487 0.000 0.218 19 A C 1.690 179.241 177.584 -0.055 0.000 1.175 19 A CA 2.891 54.780 52.037 -0.248 0.000 0.628 19 A CB -1.133 17.829 19.000 -0.063 0.000 0.814 19 A HN -0.403 7.686 8.150 -0.100 0.000 0.444 20 A N -2.378 120.419 122.820 -0.038 0.000 2.072 20 A HA -0.180 4.159 4.320 0.032 0.000 0.216 20 A C 1.364 178.941 177.584 -0.013 0.000 1.156 20 A CA 2.148 54.188 52.037 0.004 0.000 0.701 20 A CB -0.449 18.563 19.000 0.020 0.000 0.816 20 A HN -0.198 7.726 8.150 -0.041 0.201 0.458 21 R N -1.592 118.875 120.500 -0.055 0.000 2.075 21 R HA -0.258 4.076 4.340 -0.011 0.000 0.226 21 R C 1.215 177.476 176.300 -0.065 0.000 1.114 21 R CA 2.509 58.582 56.100 -0.044 0.000 0.972 21 R CB -0.057 30.230 30.300 -0.022 0.000 0.869 21 R HN -0.150 7.836 8.270 -0.086 0.233 0.437 22 A N -2.029 120.699 122.820 -0.154 0.000 1.898 22 A HA -0.050 4.233 4.320 -0.062 0.000 0.214 22 A C 0.062 177.647 177.584 0.001 0.000 1.183 22 A CA 1.796 53.778 52.037 -0.091 0.000 0.622 22 A CB 0.845 19.757 19.000 -0.148 0.000 0.824 22 A HN -0.233 7.753 8.150 -0.272 0.000 0.444 23 L N -3.203 118.038 121.223 0.030 0.000 2.510 23 L HA 0.057 4.414 4.340 0.028 0.000 0.252 23 L C 0.547 177.444 176.870 0.044 0.000 1.121 23 L CA -1.130 53.736 54.840 0.043 0.000 0.803 23 L CB 1.378 43.475 42.059 0.063 0.000 1.349 23 L HN -0.661 7.582 8.230 0.021 0.000 0.488 24 G N 0.190 109.030 108.800 0.067 0.000 3.678 24 G HA2 0.227 4.219 3.960 0.053 0.000 0.344 24 G HA3 0.227 4.225 3.960 0.063 0.000 0.344 24 G C -1.660 173.325 174.900 0.143 0.000 1.450 24 G CA -0.551 44.596 45.100 0.077 0.000 1.078 24 G HN 0.197 8.530 8.290 0.072 0.000 0.474 25 L N -2.752 118.552 121.223 0.134 0.000 2.869 25 L HA 0.287 4.705 4.340 0.130 0.000 0.265 25 L C -2.057 174.878 176.870 0.109 0.000 1.011 25 L CA -1.484 53.467 54.840 0.184 0.000 0.913 25 L CB 1.408 43.721 42.059 0.422 0.000 1.490 25 L HN -0.712 7.574 8.230 0.092 0.000 0.410 26 S N -0.603 115.151 115.700 0.091 0.000 2.624 26 S HA 0.086 4.582 4.470 0.043 0.000 0.263 26 S C 1.067 175.708 174.600 0.068 0.000 1.287 26 S CA -0.329 57.906 58.200 0.059 0.000 0.990 26 S CB 1.498 64.720 63.200 0.036 0.000 0.950 26 S HN 0.090 8.456 8.310 0.094 0.000 0.561 27 Q N 2.143 121.972 119.800 0.047 0.000 2.046 27 Q HA -0.250 4.118 4.340 0.046 0.000 0.200 27 Q C 2.236 178.265 176.000 0.048 0.000 0.975 27 Q CA 3.094 58.923 55.803 0.044 0.000 0.836 27 Q CB -0.255 28.501 28.738 0.030 0.000 0.896 27 Q HN 0.552 8.844 8.270 0.037 0.000 0.428 28 K N 0.412 120.838 120.400 0.044 0.000 2.044 28 K HA -0.249 4.094 4.320 0.038 0.000 0.210 28 K C 2.492 179.130 176.600 0.064 0.000 1.049 28 K CA 2.640 58.954 56.287 0.044 0.000 0.927 28 K CB -0.617 31.905 32.500 0.035 0.000 0.713 28 K HN -0.395 7.878 8.250 0.038 0.000 0.443 29 L N -2.298 118.978 121.223 0.089 0.000 2.042 29 L HA -0.318 4.276 4.340 0.136 -0.173 0.210 29 L C 2.486 179.430 176.870 0.122 0.000 1.076 29 L CA 3.381 58.308 54.840 0.146 0.000 0.749 29 L CB -0.248 41.957 42.059 0.245 0.000 0.893 29 L HN -0.193 8.085 8.230 0.081 0.001 0.432 30 I N -1.505 119.123 120.570 0.096 0.000 2.335 30 I HA -0.599 3.602 4.170 0.051 0.000 0.251 30 I C 2.135 178.281 176.117 0.048 0.000 1.129 30 I CA 3.710 65.048 61.300 0.063 0.000 1.402 30 I CB -0.708 37.327 38.000 0.058 0.000 1.069 30 I HN -0.347 7.835 8.210 0.097 0.086 0.424 31 E N -0.710 119.519 120.200 0.049 0.000 2.072 31 E HA -0.311 4.060 4.350 0.034 0.000 0.191 31 E C 2.771 179.394 176.600 0.039 0.000 0.985 31 E CA 2.779 59.203 56.400 0.039 0.000 0.801 31 E CB -1.131 28.591 29.700 0.036 0.000 0.750 31 E HN -0.091 8.156 8.360 0.055 0.146 0.452 32 E N -0.216 120.014 120.200 0.049 0.000 2.097 32 E HA -0.307 4.069 4.350 0.042 0.000 0.196 32 E C 2.959 179.581 176.600 0.035 0.000 1.000 32 E CA 2.833 59.262 56.400 0.049 0.000 0.804 32 E CB -0.049 29.695 29.700 0.075 0.000 0.740 32 E HN -0.358 7.950 8.360 0.060 0.088 0.454 33 V N -1.179 118.750 119.914 0.025 0.000 2.488 33 V HA -0.338 3.780 4.120 -0.003 0.000 0.246 33 V C 1.889 177.989 176.094 0.010 0.000 1.046 33 V CA 3.541 65.840 62.300 -0.002 0.000 1.053 33 V CB 0.147 31.940 31.823 -0.050 0.000 0.679 33 V HN -0.294 7.911 8.190 0.035 0.005 0.458 34 L N -0.134 121.102 121.223 0.021 0.000 1.993 34 L HA -0.147 4.210 4.340 0.029 0.000 0.206 34 L C 1.036 177.921 176.870 0.024 0.000 1.074 34 L CA 3.366 58.222 54.840 0.028 0.000 0.746 34 L CB 0.052 42.132 42.059 0.035 0.000 0.896 34 L HN 0.145 8.208 8.230 0.025 0.182 0.435 35 K N -2.746 117.669 120.400 0.024 0.000 2.057 35 K HA -0.244 4.088 4.320 0.020 0.000 0.207 35 K C 1.850 178.462 176.600 0.019 0.000 1.049 35 K CA 2.387 58.687 56.287 0.021 0.000 0.931 35 K CB -0.476 32.037 32.500 0.021 0.000 0.714 35 K HN 0.145 8.303 8.250 0.026 0.107 0.440 36 R N -2.448 118.064 120.500 0.021 0.000 2.275 36 R HA -0.003 4.348 4.340 0.019 0.000 0.199 36 R C -0.647 175.664 176.300 0.018 0.000 0.989 36 R CA -0.409 55.702 56.100 0.020 0.000 1.016 36 R CB 0.077 30.391 30.300 0.023 0.000 0.918 36 R HN -0.659 7.624 8.270 0.023 0.000 0.473 37 G N 0.803 109.613 108.800 0.017 0.000 2.370 37 G HA2 -0.289 3.752 3.960 0.014 0.000 0.293 37 G HA3 -0.289 3.679 3.960 0.014 0.000 0.293 37 G C -0.383 174.527 174.900 0.016 0.000 0.992 37 G CA 0.784 45.893 45.100 0.015 0.000 1.247 37 G HN -0.718 7.400 8.290 0.018 0.183 0.505 38 L N 1.524 122.756 121.223 0.014 0.000 2.399 38 L HA 0.235 4.590 4.340 0.025 0.000 0.265 38 L C -1.784 175.106 176.870 0.032 0.000 1.089 38 L CA -3.387 51.465 54.840 0.020 0.000 0.802 38 L CB 0.614 42.680 42.059 0.011 0.000 1.180 38 L HN -0.453 7.783 8.230 0.009 0.000 0.454 39 P HA -0.024 4.465 4.420 0.114 0.000 0.267 39 P C -2.092 175.333 177.300 0.209 0.000 1.328 39 P CA 0.044 63.233 63.100 0.148 0.000 0.990 39 P CB -0.772 31.045 31.700 0.195 0.000 1.168 40 V N 2.997 123.003 119.914 0.153 0.000 2.513 40 V HA 0.164 4.371 4.120 0.144 0.000 0.299 40 V C -2.566 173.681 176.094 0.256 0.000 1.035 40 V CA -2.025 60.364 62.300 0.148 0.000 0.889 40 V CB 3.081 34.889 31.823 -0.026 0.000 0.988 40 V HN -0.370 7.860 8.190 0.066 0.000 0.440 41 Y N 5.260 125.531 120.300 -0.048 0.000 2.524 41 Y HA 0.553 5.175 4.550 -0.053 -0.103 0.344 41 Y C -0.907 174.984 175.900 -0.015 0.000 1.012 41 Y CA -2.830 55.260 58.100 -0.016 0.000 1.068 41 Y CB 3.324 41.814 38.460 0.051 0.000 1.249 41 Y HN -0.614 7.766 8.280 0.341 0.105 0.468 42 V N -4.885 115.085 119.914 0.094 0.000 2.488 42 V HA 0.763 5.209 4.120 0.070 -0.284 0.293 42 V C -1.256 174.865 176.094 0.044 0.000 1.027 42 V CA -1.953 60.358 62.300 0.019 0.000 0.862 42 V CB 2.807 34.530 31.823 -0.167 0.000 1.008 42 V HN -0.032 8.183 8.190 0.041 0.000 0.428 43 E N 8.391 128.670 120.200 0.132 0.000 2.103 43 E HA 0.282 4.668 4.350 0.060 0.000 0.254 43 E C -0.483 176.160 176.600 0.071 0.000 0.940 43 E CA -2.509 53.959 56.400 0.114 0.000 0.771 43 E CB 0.095 29.923 29.700 0.213 0.000 1.153 43 E HN 0.013 8.484 8.360 0.185 0.000 0.428 44 T N 7.423 121.993 114.554 0.025 0.000 2.900 44 T HA -0.191 4.279 4.350 0.021 -0.108 0.307 44 T C -0.495 174.223 174.700 0.030 0.000 1.065 44 T CA 1.150 63.263 62.100 0.020 0.000 1.105 44 T CB 0.677 69.550 68.868 0.008 0.000 0.979 44 T HN 0.095 8.338 8.240 0.004 0.000 0.544 45 N N 4.104 122.821 118.700 0.029 0.000 2.426 45 N HA -0.042 4.717 4.740 0.031 0.000 0.205 45 N C 0.079 175.603 175.510 0.024 0.000 1.040 45 N CA 1.361 54.428 53.050 0.028 0.000 0.990 45 N CB 1.417 39.920 38.487 0.027 0.000 1.215 45 N HN 0.509 8.905 8.380 0.026 0.000 0.491 46 K N -2.904 117.511 120.400 0.024 0.000 3.114 46 K HA -0.006 4.328 4.320 0.024 0.000 0.265 46 K C 0.255 176.871 176.600 0.026 0.000 2.535 46 K CA 0.508 56.809 56.287 0.023 0.000 1.519 46 K CB 0.370 32.882 32.500 0.020 0.000 2.789 46 K HN -0.189 8.076 8.250 0.025 0.000 0.450 47 D N 0.660 121.074 120.400 0.024 0.000 2.311 47 D HA -0.140 4.515 4.640 0.026 0.000 0.212 47 D C 0.575 176.893 176.300 0.030 0.000 0.972 47 D CA 1.633 55.648 54.000 0.025 0.000 0.887 47 D CB 0.193 41.006 40.800 0.021 0.000 0.915 47 D HN 0.004 8.387 8.370 0.022 0.000 0.497 48 G N -4.281 104.538 108.800 0.031 0.000 2.551 48 G HA2 -0.236 3.749 3.960 0.042 0.000 0.186 48 G HA3 -0.236 3.746 3.960 0.037 0.000 0.186 48 G C -1.117 173.799 174.900 0.027 0.000 1.002 48 G CA -0.460 44.661 45.100 0.035 0.000 0.723 48 G HN -0.292 7.951 8.290 0.028 0.064 0.481 49 N N 1.639 120.353 118.700 0.022 0.000 2.447 49 N HA -0.112 4.638 4.740 0.016 0.000 0.263 49 N C -1.594 173.928 175.510 0.019 0.000 1.226 49 N CA 0.938 53.999 53.050 0.018 0.000 0.906 49 N CB 0.390 38.887 38.487 0.017 0.000 1.060 49 N HN -0.085 8.309 8.380 0.023 0.000 0.468 50 I N 2.809 123.388 120.570 0.014 0.000 2.994 50 I HA 0.232 4.536 4.170 0.025 -0.119 0.306 50 I C -2.303 173.817 176.117 0.005 0.000 1.195 50 I CA -1.937 59.371 61.300 0.014 0.000 1.001 50 I CB 3.895 41.896 38.000 0.001 0.000 1.244 50 I HN 0.010 8.228 8.210 0.012 0.000 0.437 51 K N 3.510 123.914 120.400 0.008 0.000 2.139 51 K HA 0.286 4.567 4.320 -0.066 0.000 0.243 51 K C -1.649 174.919 176.600 -0.053 0.000 0.983 51 K CA -1.509 54.741 56.287 -0.063 0.000 0.890 51 K CB 2.246 34.648 32.500 -0.164 0.000 1.090 51 K HN -0.350 7.927 8.250 0.046 0.000 0.445 52 V N 0.707 120.550 119.914 -0.119 0.000 2.260 52 V HA 0.398 4.740 4.120 -0.022 -0.236 0.263 52 V C -0.363 175.655 176.094 -0.127 0.000 1.036 52 V CA -1.962 60.284 62.300 -0.090 0.000 0.874 52 V CB -0.354 31.389 31.823 -0.133 0.000 1.116 52 V HN 0.185 8.180 8.190 -0.161 0.099 0.454 53 Y N 4.052 124.342 120.300 -0.017 0.000 2.529 53 Y HA -0.268 4.279 4.550 -0.066 -0.037 0.342 53 Y C -0.172 175.639 175.900 -0.148 0.000 1.249 53 Y CA 1.014 59.061 58.100 -0.088 0.000 1.810 53 Y CB -1.895 36.476 38.460 -0.147 0.000 1.653 53 Y HN 0.067 8.498 8.280 0.251 0.000 0.451 54 I N 3.381 123.912 120.570 -0.065 0.000 2.677 54 I HA 0.413 4.730 4.170 -0.004 -0.149 0.305 54 I C -0.810 175.271 176.117 -0.059 0.000 0.988 54 I CA -1.789 59.454 61.300 -0.094 0.000 1.260 54 I CB 3.637 41.451 38.000 -0.309 0.000 1.410 54 I HN 0.159 8.295 8.210 -0.093 0.017 0.523 55 T N 8.837 123.374 114.554 -0.028 0.000 2.874 55 T HA 0.313 4.833 4.350 -0.034 -0.191 0.321 55 T C -1.330 173.380 174.700 0.016 0.000 1.075 55 T CA -0.613 61.477 62.100 -0.016 0.000 0.966 55 T CB -0.315 68.551 68.868 -0.004 0.000 1.001 55 T HN 0.225 8.465 8.240 0.001 0.000 0.476 56 Q N 6.969 126.788 119.800 0.030 0.000 2.353 56 Q HA 0.299 4.661 4.340 0.036 0.000 0.275 56 Q C -1.118 174.906 176.000 0.040 0.000 1.029 56 Q CA -1.154 54.676 55.803 0.045 0.000 0.848 56 Q CB 2.694 31.479 28.738 0.078 0.000 1.390 56 Q HN 0.156 8.443 8.270 0.029 0.000 0.401 57 D N 1.586 122.005 120.400 0.032 0.000 3.046 57 D HA -0.264 4.389 4.640 0.021 0.000 0.210 57 D C -0.400 175.910 176.300 0.017 0.000 1.124 57 D CA 1.521 55.536 54.000 0.024 0.000 0.986 57 D CB -1.166 39.650 40.800 0.026 0.000 1.118 57 D HN 0.876 9.265 8.370 0.032 0.000 0.416 58 G N -4.797 104.012 108.800 0.015 0.000 2.130 58 G HA2 -0.354 3.610 3.960 0.005 0.000 0.216 58 G HA3 -0.354 3.611 3.960 0.007 0.000 0.216 58 G C -1.260 173.642 174.900 0.003 0.000 0.999 58 G CA -0.001 45.103 45.100 0.007 0.000 0.686 58 G HN -0.100 8.111 8.290 0.018 0.090 0.515 59 I N -1.644 118.930 120.570 0.007 0.000 2.894 59 I HA 0.310 4.478 4.170 -0.003 0.000 0.302 59 I C -1.535 174.584 176.117 0.004 0.000 1.188 59 I CA -2.024 59.280 61.300 0.006 0.000 1.014 59 I CB 4.326 42.337 38.000 0.017 0.000 1.242 59 I HN -0.459 7.651 8.210 0.014 0.109 0.430 60 T N 4.945 119.501 114.554 0.002 0.000 3.145 60 T HA 0.628 5.317 4.350 -0.030 -0.357 0.348 60 T C -0.558 174.194 174.700 0.088 0.000 1.299 60 T CA -1.848 60.259 62.100 0.011 0.000 1.037 60 T CB -0.345 68.497 68.868 -0.044 0.000 1.122 60 T HN 0.183 8.427 8.240 0.006 0.000 0.600 61 Q N 6.845 126.678 119.800 0.055 0.000 2.256 61 Q HA 0.497 4.836 4.340 -0.001 0.000 0.254 61 Q C -1.679 174.299 176.000 -0.037 0.000 0.916 61 Q CA -3.754 52.068 55.803 0.033 0.000 0.932 61 Q CB 0.571 29.364 28.738 0.091 0.000 1.207 61 Q HN -0.211 8.096 8.270 0.061 0.000 0.426 62 P HA 0.154 4.484 4.420 -0.435 -0.172 0.232 62 P C -1.535 175.744 177.300 -0.035 0.000 1.814 62 P CA -1.205 61.660 63.100 -0.392 0.000 1.085 62 P CB -0.858 30.367 31.700 -0.792 0.000 1.901 63 F N 2.872 122.725 119.950 -0.161 0.000 1.954 63 F HA -0.311 4.168 4.527 -0.080 0.000 0.326 63 F C -1.095 174.650 175.800 -0.092 0.000 1.064 63 F CA -0.874 57.069 58.000 -0.095 0.000 0.734 63 F CB -0.929 38.036 39.000 -0.059 0.000 0.613 63 F HN -0.547 7.973 8.300 0.428 0.037 0.461 64 P HA 0.469 4.879 4.420 -0.017 0.000 0.240 64 P C -2.500 174.766 177.300 -0.057 0.000 1.854 64 P CA -2.038 61.040 63.100 -0.036 0.000 1.081 64 P CB -0.668 31.000 31.700 -0.054 0.000 1.646 65 P HA 0.000 4.367 4.420 -0.089 0.000 0.000 65 P CA 0.000 63.052 63.100 -0.080 0.000 0.000 65 P CB 0.000 31.629 31.700 -0.118 0.000 0.000