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 2rms_1_A DATA FIRST_RESID 119 DATA SEQUENCE QRLKVEDALS YLDQVKLQFG SQPQVYNDFL DIMKEFKSQS IDTPGVISRV DATA SEQUENCE SQLFKGHPDL IMGFNTFLPP G 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 119 Q HA 0.000 4.343 4.340 0.005 0.000 0.000 119 Q C 0.000 175.999 176.000 -0.002 0.000 0.000 119 Q CA 0.000 55.806 55.803 0.005 0.000 0.000 119 Q CB 0.000 28.740 28.738 0.004 0.000 0.000 120 R N 0.403 120.903 120.500 -0.001 0.000 2.191 120 R HA 0.189 4.517 4.340 -0.019 0.000 0.187 120 R C 0.922 177.213 176.300 -0.015 0.000 1.078 120 R CA 0.310 56.403 56.100 -0.012 0.000 1.139 120 R CB 0.520 30.814 30.300 -0.010 0.000 1.120 120 R HN -0.248 8.026 8.270 0.006 0.000 0.536 121 L N -0.032 121.195 121.223 0.008 0.000 2.269 121 L HA 0.132 4.472 4.340 -0.000 0.000 0.200 121 L C -0.202 176.708 176.870 0.067 0.000 1.069 121 L CA 0.268 55.127 54.840 0.032 0.000 0.804 121 L CB 0.010 42.104 42.059 0.058 0.000 0.987 121 L HN -0.197 8.042 8.230 0.014 0.000 0.468 122 K N -2.317 118.120 120.400 0.062 0.000 7.265 122 K HA -0.174 4.180 4.320 0.057 0.000 0.656 122 K C 0.776 177.443 176.600 0.111 0.000 2.578 122 K CA 0.339 56.670 56.287 0.073 0.000 1.945 122 K CB 0.479 33.017 32.500 0.062 0.000 2.193 122 K HN -0.236 8.042 8.250 0.046 0.000 0.248 123 V N 5.460 125.427 119.914 0.089 0.000 2.725 123 V HA -0.209 3.971 4.120 0.100 0.000 0.247 123 V C 0.657 176.816 176.094 0.107 0.000 1.058 123 V CA 2.219 64.575 62.300 0.092 0.000 1.080 123 V CB 0.080 31.942 31.823 0.064 0.000 0.713 123 V HN 0.379 8.611 8.190 0.070 0.000 0.465 124 E N 0.487 120.744 120.200 0.096 0.000 2.118 124 E HA -0.448 3.957 4.350 0.091 0.000 0.195 124 E C 1.842 178.522 176.600 0.134 0.000 0.992 124 E CA 3.631 60.090 56.400 0.098 0.000 0.804 124 E CB -0.452 29.293 29.700 0.075 0.000 0.741 124 E HN 0.083 8.492 8.360 0.082 0.000 0.458 125 D N -2.734 117.764 120.400 0.162 0.000 2.144 125 D HA -0.236 4.514 4.640 0.182 0.000 0.200 125 D C 1.282 177.796 176.300 0.356 0.000 0.978 125 D CA 3.302 57.437 54.000 0.224 0.000 0.833 125 D CB -0.190 40.725 40.800 0.191 0.000 0.961 125 D HN 0.116 8.559 8.370 0.143 0.013 0.470 126 A N -0.231 122.785 122.820 0.327 0.000 1.902 126 A HA -0.233 4.139 4.320 0.088 0.000 0.217 126 A C 2.228 179.934 177.584 0.204 0.000 1.181 126 A CA 2.902 55.041 52.037 0.169 0.000 0.623 126 A CB -0.547 18.443 19.000 -0.017 0.000 0.818 126 A HN -0.577 7.624 8.150 0.268 0.110 0.443 127 L N -2.343 118.983 121.223 0.172 0.000 2.046 127 L HA -0.411 4.024 4.340 0.158 0.000 0.208 127 L C 2.217 179.190 176.870 0.171 0.000 1.077 127 L CA 3.255 58.189 54.840 0.157 0.000 0.747 127 L CB -0.592 41.538 42.059 0.118 0.000 0.896 127 L HN -0.218 8.104 8.230 0.154 0.000 0.432 128 S N -0.187 115.624 115.700 0.184 0.000 2.383 128 S HA -0.401 4.144 4.470 0.125 0.000 0.229 128 S C 2.268 176.993 174.600 0.208 0.000 1.030 128 S CA 3.301 61.604 58.200 0.171 0.000 1.002 128 S CB 0.038 63.338 63.200 0.167 0.000 0.829 128 S HN -0.346 8.075 8.310 0.185 0.000 0.467 129 Y N 2.679 123.080 120.300 0.169 0.000 2.242 129 Y HA -0.333 4.323 4.550 0.177 0.000 0.291 129 Y C 1.178 177.157 175.900 0.132 0.000 1.137 129 Y CA 3.025 61.233 58.100 0.179 0.000 1.181 129 Y CB 0.101 38.721 38.460 0.267 0.000 0.989 129 Y HN -0.408 8.026 8.280 0.420 0.098 0.527 130 L N -0.318 120.961 121.223 0.094 0.000 2.017 130 L HA -0.454 3.868 4.340 -0.031 0.000 0.208 130 L C 1.686 178.584 176.870 0.048 0.000 1.073 130 L CA 3.223 58.103 54.840 0.066 0.000 0.745 130 L CB -0.353 41.827 42.059 0.203 0.000 0.894 130 L HN -0.231 8.014 8.230 0.232 0.125 0.432 131 D N -1.589 118.843 120.400 0.054 0.000 2.144 131 D HA -0.398 4.255 4.640 0.021 0.000 0.199 131 D C 2.357 178.650 176.300 -0.012 0.000 0.984 131 D CA 4.090 58.105 54.000 0.026 0.000 0.834 131 D CB -0.321 40.502 40.800 0.038 0.000 0.955 131 D HN -0.176 8.245 8.370 0.084 0.000 0.465 132 Q N 0.318 120.100 119.800 -0.031 0.000 2.096 132 Q HA -0.297 4.033 4.340 -0.017 0.000 0.204 132 Q C 2.486 178.443 176.000 -0.072 0.000 0.982 132 Q CA 3.152 58.927 55.803 -0.047 0.000 0.850 132 Q CB 0.013 28.735 28.738 -0.026 0.000 0.901 132 Q HN -0.471 7.702 8.270 -0.014 0.089 0.422 133 V N -0.222 119.608 119.914 -0.141 0.000 2.358 133 V HA -0.448 3.744 4.120 0.120 0.000 0.246 133 V C 1.743 177.924 176.094 0.145 0.000 1.047 133 V CA 4.007 66.320 62.300 0.022 0.000 1.035 133 V CB -0.755 31.018 31.823 -0.084 0.000 0.658 133 V HN -0.156 7.798 8.190 -0.257 0.083 0.452 134 K N -0.747 119.682 120.400 0.048 0.000 2.211 134 K HA -0.314 3.975 4.320 -0.053 0.000 0.203 134 K C 1.904 178.478 176.600 -0.043 0.000 1.050 134 K CA 3.101 59.357 56.287 -0.052 0.000 0.945 134 K CB -0.189 32.197 32.500 -0.190 0.000 0.732 134 K HN -0.465 7.727 8.250 0.025 0.073 0.451 135 L N -1.236 119.966 121.223 -0.034 0.000 2.007 135 L HA -0.294 4.014 4.340 -0.052 0.000 0.205 135 L C 2.670 179.493 176.870 -0.078 0.000 1.073 135 L CA 3.066 57.876 54.840 -0.050 0.000 0.744 135 L CB -0.241 41.794 42.059 -0.040 0.000 0.898 135 L HN -0.283 7.790 8.230 -0.025 0.142 0.435 136 Q N -0.994 118.733 119.800 -0.121 0.000 2.030 136 Q HA -0.330 3.875 4.340 -0.225 0.000 0.204 136 Q C 2.867 178.628 176.000 -0.398 0.000 0.986 136 Q CA 2.701 58.327 55.803 -0.294 0.000 0.843 136 Q CB 0.065 28.528 28.738 -0.457 0.000 0.904 136 Q HN -0.252 7.968 8.270 -0.082 0.000 0.420 137 F N -3.277 116.583 119.950 -0.151 0.000 2.757 137 F HA 0.125 4.554 4.527 -0.163 0.000 0.292 137 F C 1.750 177.479 175.800 -0.119 0.000 1.204 137 F CA -0.786 57.117 58.000 -0.160 0.000 1.417 137 F CB -1.779 37.100 39.000 -0.203 0.000 1.001 137 F HN -0.219 8.087 8.300 0.011 0.000 0.508 138 G N 0.874 109.670 108.800 -0.006 0.000 2.448 138 G HA2 -0.292 3.727 3.960 -0.043 0.000 0.219 138 G HA3 -0.292 3.641 3.960 -0.045 0.000 0.219 138 G C 0.503 175.392 174.900 -0.018 0.000 1.127 138 G CA 1.894 46.977 45.100 -0.029 0.000 0.766 138 G HN -0.257 7.804 8.290 -0.062 0.193 0.552 139 S N -0.298 115.398 115.700 -0.006 0.000 2.558 139 S HA 0.090 4.555 4.470 -0.008 0.000 0.217 139 S C -0.670 173.942 174.600 0.021 0.000 0.975 139 S CA 0.696 58.896 58.200 0.000 0.000 0.912 139 S CB 0.618 63.815 63.200 -0.004 0.000 0.776 139 S HN 0.053 8.327 8.310 -0.015 0.028 0.526 140 Q N -0.031 119.800 119.800 0.052 0.000 3.064 140 Q HA 0.398 4.755 4.340 0.028 0.000 0.258 140 Q C -2.161 173.860 176.000 0.035 0.000 0.972 140 Q CA -2.657 53.180 55.803 0.057 0.000 0.761 140 Q CB 0.562 29.366 28.738 0.109 0.000 1.281 140 Q HN -0.585 7.527 8.270 0.070 0.200 0.455 141 P HA -0.092 4.331 4.420 0.006 0.000 0.242 141 P C 0.406 177.722 177.300 0.026 0.000 1.197 141 P CA 0.878 63.982 63.100 0.007 0.000 0.765 141 P CB 0.273 31.963 31.700 -0.016 0.000 0.936 142 Q N -0.302 119.485 119.800 -0.021 0.000 1.990 142 Q HA -0.261 4.069 4.340 -0.017 0.000 0.200 142 Q C 1.488 177.421 176.000 -0.112 0.000 0.980 142 Q CA 3.677 59.451 55.803 -0.048 0.000 0.832 142 Q CB -0.334 28.369 28.738 -0.057 0.000 0.897 142 Q HN 0.120 8.264 8.270 -0.023 0.112 0.427 143 V N -1.421 118.339 119.914 -0.256 0.000 2.453 143 V HA -0.428 3.439 4.120 -0.422 0.000 0.252 143 V C 1.886 177.765 176.094 -0.359 0.000 1.068 143 V CA 3.338 65.339 62.300 -0.499 0.000 1.070 143 V CB -0.978 30.189 31.823 -1.093 0.000 0.664 143 V HN -0.349 7.693 8.190 -0.246 0.000 0.461 144 Y N 0.653 120.769 120.300 -0.305 0.000 2.089 144 Y HA -0.563 3.928 4.550 -0.097 0.000 0.282 144 Y C 1.334 177.235 175.900 0.002 0.000 1.139 144 Y CA 4.236 62.268 58.100 -0.113 0.000 1.123 144 Y CB -0.055 38.365 38.460 -0.067 0.000 0.980 144 Y HN -0.451 7.769 8.280 -0.067 0.021 0.493 145 N N -2.236 116.521 118.700 0.095 0.000 2.104 145 N HA -0.408 4.327 4.740 -0.009 0.000 0.190 145 N C 2.571 178.043 175.510 -0.062 0.000 1.024 145 N CA 3.093 56.152 53.050 0.015 0.000 0.853 145 N CB -0.730 37.795 38.487 0.062 0.000 1.008 145 N HN -0.631 7.870 8.380 0.201 0.000 0.424 146 D N 0.086 120.450 120.400 -0.060 0.000 2.144 146 D HA -0.237 4.371 4.640 -0.054 0.000 0.200 146 D C 2.110 178.387 176.300 -0.038 0.000 0.978 146 D CA 3.568 57.533 54.000 -0.059 0.000 0.833 146 D CB -0.151 40.603 40.800 -0.077 0.000 0.961 146 D HN -0.220 8.101 8.370 -0.063 0.011 0.470 147 F N 2.371 122.207 119.950 -0.190 0.000 2.051 147 F HA -0.418 4.061 4.527 -0.079 0.000 0.296 147 F C 1.024 176.733 175.800 -0.151 0.000 1.122 147 F CA 3.586 61.502 58.000 -0.140 0.000 1.201 147 F CB -0.007 38.929 39.000 -0.106 0.000 0.978 147 F HN -0.345 7.881 8.300 0.025 0.089 0.472 148 L N -2.263 118.752 121.223 -0.346 0.000 2.079 148 L HA -0.510 3.496 4.340 -0.558 0.000 0.210 148 L C 1.858 178.568 176.870 -0.267 0.000 1.081 148 L CA 3.798 58.400 54.840 -0.398 0.000 0.752 148 L CB -0.808 41.053 42.059 -0.329 0.000 0.896 148 L HN -0.227 7.875 8.230 -0.212 0.000 0.433 149 D N -0.566 119.726 120.400 -0.180 0.000 2.104 149 D HA -0.322 4.264 4.640 -0.091 0.000 0.194 149 D C 2.434 178.668 176.300 -0.109 0.000 0.994 149 D CA 3.633 57.566 54.000 -0.110 0.000 0.830 149 D CB 0.098 40.855 40.800 -0.072 0.000 0.959 149 D HN -0.327 7.933 8.370 -0.169 0.009 0.452 150 I N 0.222 120.710 120.570 -0.137 0.000 2.163 150 I HA -0.496 3.873 4.170 -0.054 -0.231 0.243 150 I C 2.220 178.274 176.117 -0.104 0.000 1.085 150 I CA 3.573 64.808 61.300 -0.107 0.000 1.347 150 I CB 0.132 38.062 38.000 -0.116 0.000 1.044 150 I HN -0.338 7.778 8.210 -0.156 0.000 0.408 151 M N -1.708 117.754 119.600 -0.229 0.000 2.144 151 M HA -0.431 3.998 4.480 -0.085 0.000 0.260 151 M C 2.534 178.824 176.300 -0.018 0.000 1.067 151 M CA 2.459 57.666 55.300 -0.156 0.000 1.095 151 M CB -1.319 31.089 32.600 -0.321 0.000 1.365 151 M HN -0.366 7.698 8.290 -0.377 0.000 0.406 152 K N -0.941 119.422 120.400 -0.061 0.000 2.103 152 K HA -0.320 3.984 4.320 -0.027 0.000 0.204 152 K C 2.473 179.067 176.600 -0.011 0.000 1.052 152 K CA 3.299 59.566 56.287 -0.034 0.000 0.945 152 K CB -0.376 32.095 32.500 -0.048 0.000 0.722 152 K HN -0.128 7.952 8.250 -0.111 0.103 0.443 153 E N -0.629 119.572 120.200 0.003 0.000 2.110 153 E HA -0.343 4.005 4.350 -0.004 0.000 0.193 153 E C 2.048 178.680 176.600 0.054 0.000 0.988 153 E CA 3.046 59.457 56.400 0.019 0.000 0.804 153 E CB -0.137 29.576 29.700 0.022 0.000 0.745 153 E HN -0.429 7.834 8.360 -0.015 0.088 0.458 154 F N -1.050 118.866 119.950 -0.057 0.000 2.293 154 F HA -0.104 4.403 4.527 -0.033 0.000 0.297 154 F C 1.077 176.852 175.800 -0.041 0.000 1.089 154 F CA 1.520 59.494 58.000 -0.044 0.000 1.377 154 F CB 0.644 39.616 39.000 -0.046 0.000 1.051 154 F HN -0.305 8.102 8.300 0.193 0.009 0.511 155 K N -0.834 119.525 120.400 -0.067 0.000 2.211 155 K HA -0.247 3.932 4.320 -0.235 0.000 0.203 155 K C 1.290 177.787 176.600 -0.172 0.000 1.050 155 K CA 1.883 58.084 56.287 -0.144 0.000 0.945 155 K CB -0.085 32.395 32.500 -0.033 0.000 0.732 155 K HN -0.156 7.920 8.250 0.072 0.218 0.451 156 S N -1.672 113.950 115.700 -0.130 0.000 2.460 156 S HA 0.068 4.477 4.470 -0.102 0.000 0.185 156 S C -0.924 173.601 174.600 -0.125 0.000 0.908 156 S CA 1.130 59.266 58.200 -0.105 0.000 0.894 156 S CB 1.548 64.711 63.200 -0.062 0.000 0.855 156 S HN -0.429 7.689 8.310 -0.095 0.135 0.574 157 Q N -1.102 118.643 119.800 -0.093 0.000 2.743 157 Q HA 0.115 4.387 4.340 -0.114 0.000 0.219 157 Q C -2.025 173.953 176.000 -0.036 0.000 0.779 157 Q CA 0.699 56.454 55.803 -0.080 0.000 1.089 157 Q CB 0.599 29.298 28.738 -0.065 0.000 1.603 157 Q HN -0.114 8.116 8.270 -0.067 0.000 0.511 158 S N 4.334 120.027 115.700 -0.012 0.000 5.768 158 S HA 0.083 4.558 4.470 0.008 0.000 0.129 158 S C -1.267 173.365 174.600 0.053 0.000 1.124 158 S CA 0.703 58.915 58.200 0.019 0.000 1.411 158 S CB 0.843 64.057 63.200 0.023 0.000 1.995 158 S HN 0.269 8.567 8.310 -0.020 0.000 0.565 159 I N -1.044 119.593 120.570 0.111 0.000 3.217 159 I HA 0.506 4.737 4.170 0.101 0.000 0.308 159 I C -1.339 174.958 176.117 0.299 0.000 1.091 159 I CA -1.867 59.524 61.300 0.153 0.000 1.013 159 I CB 2.660 40.734 38.000 0.123 0.000 1.250 159 I HN -0.385 7.903 8.210 0.130 0.000 0.496 160 D N -0.523 120.027 120.400 0.249 0.000 2.616 160 D HA 0.352 5.342 4.640 0.584 0.000 0.260 160 D C 1.007 177.363 176.300 0.093 0.000 1.158 160 D CA -1.043 53.156 54.000 0.332 0.000 1.085 160 D CB 2.883 43.785 40.800 0.171 0.000 1.222 160 D HN -0.048 8.409 8.370 0.144 0.000 0.626 161 T N 1.459 116.032 114.554 0.032 0.000 2.652 161 T HA -0.198 3.704 4.350 -0.747 0.000 0.267 161 T C 0.137 174.738 174.700 -0.165 0.000 1.039 161 T CA 6.631 68.570 62.100 -0.268 0.000 1.153 161 T CB -1.268 67.547 68.868 -0.088 0.000 0.863 161 T HN 0.306 8.682 8.240 0.226 0.000 0.428 162 P HA -0.137 4.269 4.420 -0.024 0.000 0.219 162 P C 1.732 179.019 177.300 -0.021 0.000 1.146 162 P CA 2.661 65.746 63.100 -0.024 0.000 0.808 162 P CB -0.705 30.996 31.700 0.003 0.000 0.779 163 G N -1.402 107.383 108.800 -0.024 0.000 2.394 163 G HA2 -0.155 3.809 3.960 0.006 0.000 0.215 163 G HA3 -0.155 3.811 3.960 0.010 0.000 0.215 163 G C 1.742 176.623 174.900 -0.032 0.000 1.165 163 G CA 1.741 46.836 45.100 -0.009 0.000 0.784 163 G HN 0.133 8.283 8.290 -0.020 0.127 0.535 164 V N 3.281 123.129 119.914 -0.111 0.000 2.358 164 V HA -0.411 3.664 4.120 -0.076 0.000 0.246 164 V C 2.023 178.117 176.094 0.000 0.000 1.047 164 V CA 3.644 65.874 62.300 -0.117 0.000 1.035 164 V CB -0.518 31.110 31.823 -0.325 0.000 0.658 164 V HN -0.487 7.509 8.190 -0.181 0.086 0.452 165 I N -0.390 120.186 120.570 0.010 0.000 2.179 165 I HA -0.603 3.713 4.170 0.243 0.000 0.242 165 I C 2.073 178.244 176.117 0.090 0.000 1.088 165 I CA 4.444 65.808 61.300 0.107 0.000 1.357 165 I CB -0.588 37.447 38.000 0.058 0.000 1.051 165 I HN -0.132 8.042 8.210 -0.061 0.000 0.409 166 S N 0.467 116.196 115.700 0.048 0.000 2.345 166 S HA -0.347 4.156 4.470 0.054 0.000 0.220 166 S C 2.040 176.672 174.600 0.052 0.000 1.031 166 S CA 3.691 61.919 58.200 0.047 0.000 0.996 166 S CB -0.272 62.946 63.200 0.031 0.000 0.882 166 S HN -0.298 8.027 8.310 0.025 0.000 0.445 167 R N 1.213 121.738 120.500 0.042 0.000 2.096 167 R HA -0.374 3.991 4.340 0.040 0.000 0.240 167 R C 2.627 178.973 176.300 0.077 0.000 1.139 167 R CA 3.291 59.418 56.100 0.045 0.000 0.952 167 R CB -0.037 30.280 30.300 0.028 0.000 0.854 167 R HN -0.301 7.987 8.270 0.030 0.000 0.436 168 V N -0.867 119.103 119.914 0.092 0.000 2.407 168 V HA -0.511 3.754 4.120 0.242 0.000 0.248 168 V C 1.319 177.488 176.094 0.124 0.000 1.055 168 V CA 4.551 66.932 62.300 0.136 0.000 1.049 168 V CB -0.348 31.491 31.823 0.026 0.000 0.662 168 V HN -0.070 8.164 8.190 0.074 0.000 0.455 169 S N -1.450 114.297 115.700 0.078 0.000 2.383 169 S HA -0.464 4.041 4.470 0.059 0.000 0.229 169 S C 1.492 176.165 174.600 0.122 0.000 1.030 169 S CA 3.416 61.669 58.200 0.087 0.000 1.002 169 S CB -0.223 63.027 63.200 0.084 0.000 0.829 169 S HN -0.433 7.849 8.310 0.079 0.076 0.467 170 Q N -1.998 117.863 119.800 0.102 0.000 2.389 170 Q HA -0.092 4.299 4.340 0.086 0.000 0.204 170 Q C 2.961 179.007 176.000 0.078 0.000 0.944 170 Q CA 1.245 57.098 55.803 0.083 0.000 0.908 170 Q CB 0.225 28.996 28.738 0.054 0.000 1.002 170 Q HN -0.363 7.861 8.270 0.088 0.099 0.493 171 L N 0.592 121.878 121.223 0.105 0.000 2.313 171 L HA -0.158 4.152 4.340 -0.050 0.000 0.214 171 L C -0.194 176.593 176.870 -0.138 0.000 1.119 171 L CA 2.248 57.092 54.840 0.007 0.000 0.809 171 L CB 0.246 42.339 42.059 0.056 0.000 0.933 171 L HN -0.221 7.922 8.230 0.146 0.175 0.449 172 F N -5.522 114.377 119.950 -0.085 0.000 2.772 172 F HA 0.104 4.554 4.527 -0.128 0.000 0.302 172 F C -1.435 174.429 175.800 0.107 0.000 1.136 172 F CA -1.765 56.209 58.000 -0.042 0.000 1.322 172 F CB -0.051 38.914 39.000 -0.058 0.000 0.967 172 F HN -0.835 7.638 8.300 0.352 0.038 0.513 173 K N 2.158 122.671 120.400 0.187 0.000 2.402 173 K HA -0.248 4.169 4.320 0.163 0.000 0.279 173 K C 0.511 177.228 176.600 0.195 0.000 1.082 173 K CA 1.692 58.076 56.287 0.160 0.000 1.080 173 K CB -1.017 31.539 32.500 0.093 0.000 0.899 173 K HN -0.880 7.358 8.250 0.114 0.080 0.469 174 G N 4.850 113.760 108.800 0.184 0.000 2.797 174 G HA2 -0.130 3.843 3.960 0.022 0.000 0.195 174 G HA3 -0.130 3.917 3.960 0.146 0.000 0.195 174 G C -0.478 174.404 174.900 -0.030 0.000 1.026 174 G CA -0.322 44.836 45.100 0.096 0.000 0.759 174 G HN 0.108 8.500 8.290 0.170 0.000 0.475 175 H N 2.368 121.553 119.070 0.192 0.000 2.736 175 H HA 0.584 5.201 4.556 0.102 0.000 0.271 175 H C -1.938 173.497 175.328 0.179 0.000 1.184 175 H CA -2.646 53.509 56.048 0.178 0.000 1.378 175 H CB 1.522 31.429 29.762 0.242 0.000 1.428 175 H HN -0.223 8.355 8.280 0.497 0.000 0.500 176 P HA -0.091 4.416 4.420 0.145 0.000 0.234 176 P C 0.600 177.982 177.300 0.137 0.000 1.167 176 P CA 1.223 64.405 63.100 0.138 0.000 0.763 176 P CB 0.430 32.179 31.700 0.082 0.000 0.835 177 D N 0.762 121.260 120.400 0.163 0.000 2.085 177 D HA -0.261 4.446 4.640 0.112 0.000 0.199 177 D C 2.152 178.561 176.300 0.182 0.000 0.981 177 D CA 4.323 58.411 54.000 0.147 0.000 0.834 177 D CB -0.510 40.373 40.800 0.139 0.000 0.992 177 D HN 0.230 8.633 8.370 0.191 0.081 0.457 178 L N -1.471 119.891 121.223 0.230 0.000 2.042 178 L HA -0.270 4.285 4.340 0.358 0.000 0.210 178 L C 2.386 179.359 176.870 0.171 0.000 1.076 178 L CA 2.584 57.575 54.840 0.252 0.000 0.749 178 L CB -0.781 41.414 42.059 0.227 0.000 0.893 178 L HN -0.462 7.929 8.230 0.268 0.000 0.432 179 I N -2.122 118.498 120.570 0.084 0.000 2.179 179 I HA -0.570 3.586 4.170 -0.023 0.000 0.242 179 I C 2.254 178.449 176.117 0.130 0.000 1.088 179 I CA 3.890 65.227 61.300 0.061 0.000 1.357 179 I CB -0.273 37.772 38.000 0.075 0.000 1.051 179 I HN -0.940 7.346 8.210 0.139 0.006 0.409 180 M N 1.001 120.667 119.600 0.110 0.000 2.108 180 M HA -0.310 4.206 4.480 0.061 0.000 0.261 180 M C 2.118 178.452 176.300 0.056 0.000 1.066 180 M CA 2.591 57.936 55.300 0.075 0.000 1.107 180 M CB -0.505 32.133 32.600 0.064 0.000 1.356 180 M HN -0.192 8.168 8.290 0.117 0.000 0.406 181 G N -4.172 104.685 108.800 0.095 0.000 2.572 181 G HA2 -0.204 3.732 3.960 -0.041 0.000 0.216 181 G HA3 -0.204 3.827 3.960 0.118 0.000 0.216 181 G C 0.766 175.662 174.900 -0.006 0.000 1.133 181 G CA 1.120 46.245 45.100 0.042 0.000 0.791 181 G HN -0.225 8.147 8.290 0.146 0.006 0.538 182 F N 2.935 122.821 119.950 -0.107 0.000 2.187 182 F HA -0.177 4.218 4.527 -0.220 0.000 0.295 182 F C 1.268 177.084 175.800 0.026 0.000 1.091 182 F CA 2.443 60.360 58.000 -0.139 0.000 1.308 182 F CB 0.735 39.603 39.000 -0.220 0.000 1.030 182 F HN -0.340 7.923 8.300 0.212 0.164 0.487 183 N N -2.087 116.603 118.700 -0.017 0.000 2.381 183 N HA -0.254 4.384 4.740 -0.169 0.000 0.182 183 N C 0.984 176.401 175.510 -0.156 0.000 1.025 183 N CA 2.838 55.830 53.050 -0.098 0.000 0.888 183 N CB -0.371 38.112 38.487 -0.005 0.000 0.965 183 N HN -0.196 8.247 8.380 0.106 0.000 0.438 184 T N -0.695 113.741 114.554 -0.196 0.000 2.788 184 T HA -0.267 3.960 4.350 -0.205 0.000 0.268 184 T C 0.327 174.815 174.700 -0.354 0.000 1.044 184 T CA 2.828 64.753 62.100 -0.290 0.000 1.139 184 T CB 0.046 68.674 68.868 -0.399 0.000 0.867 184 T HN -0.591 7.402 8.240 -0.162 0.151 0.454 185 F N -1.514 118.241 119.950 -0.326 0.000 2.102 185 F HA -0.285 4.109 4.527 -0.222 0.000 0.298 185 F C 0.723 176.364 175.800 -0.266 0.000 1.105 185 F CA 2.382 60.195 58.000 -0.311 0.000 1.239 185 F CB -0.044 38.694 39.000 -0.437 0.000 0.991 185 F HN -0.913 7.228 8.300 -0.242 0.014 0.474 186 L N -1.472 119.671 121.223 -0.132 0.000 2.499 186 L HA -0.121 4.154 4.340 -0.108 0.000 0.281 186 L C -2.086 174.730 176.870 -0.089 0.000 1.234 186 L CA -1.422 53.341 54.840 -0.128 0.000 0.839 186 L CB -0.606 41.356 42.059 -0.163 0.000 1.104 186 L HN -0.873 7.226 8.230 -0.219 0.000 0.500 187 P HA 0.167 4.557 4.420 -0.049 0.000 0.266 187 P C -2.026 175.245 177.300 -0.049 0.000 1.215 187 P CA -1.147 61.924 63.100 -0.049 0.000 0.763 187 P CB -0.972 30.709 31.700 -0.032 0.000 0.806 188 P HA -0.057 4.336 4.420 -0.046 0.000 0.302 188 P C 0.162 177.444 177.300 -0.031 0.000 1.301 188 P CA -0.333 62.740 63.100 -0.044 0.000 0.745 188 P CB 0.638 32.308 31.700 -0.050 0.000 1.331 189 G N 0.000 108.784 108.800 -0.026 0.000 0.000 189 G HA2 0.000 nan 3.960 nan 0.000 0.000 189 G HA3 0.000 3.949 3.960 -0.018 0.000 0.000 189 G CA 0.000 45.089 45.100 -0.019 0.000 0.000 189 G HN 0.000 8.273 8.290 -0.028 0.000 0.000