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 2pp4_1_A DATA FIRST_RESID 119 DATA SEQUENCE GARQLSKLKR FLTTLQQYGN DISPEIGERV RTLVLGLVNS TLTIEEFHSK DATA SEQUENCE LQEATNFPLR PFVIPFLKAN LPLLQRELLH CARLAKQNPA QYLAQHEQLL DATA SEQUENCE LDASTTS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 119 G C 0.000 174.906 174.900 0.009 0.000 0.946 119 G CA 0.000 45.103 45.100 0.004 0.000 0.502 120 A N 1.357 124.184 122.820 0.012 0.000 2.168 120 A HA -0.098 4.232 4.320 0.016 0.000 0.215 120 A C 0.880 178.469 177.584 0.009 0.000 1.152 120 A CA 1.964 54.009 52.037 0.014 0.000 0.716 120 A CB -0.540 18.469 19.000 0.015 0.000 0.794 120 A HN 0.515 8.672 8.150 0.011 0.000 0.465 121 R N -1.392 119.111 120.500 0.006 0.000 2.057 121 R HA -0.210 4.138 4.340 0.014 0.000 0.229 121 R C 2.563 178.869 176.300 0.010 0.000 1.136 121 R CA 2.958 59.063 56.100 0.009 0.000 0.952 121 R CB -0.656 29.647 30.300 0.005 0.000 0.848 121 R HN 0.342 8.500 8.270 0.004 0.114 0.430 122 Q N 0.679 120.475 119.800 -0.008 0.000 2.061 122 Q HA -0.308 4.017 4.340 -0.025 0.000 0.204 122 Q C 1.759 177.757 176.000 -0.003 0.000 0.984 122 Q CA 3.033 58.819 55.803 -0.028 0.000 0.846 122 Q CB -0.481 28.214 28.738 -0.072 0.000 0.902 122 Q HN -0.470 7.793 8.270 -0.013 0.000 0.421 123 L N -0.494 120.729 121.223 -0.001 0.000 1.990 123 L HA -0.386 3.956 4.340 0.004 0.000 0.213 123 L C 1.801 178.691 176.870 0.033 0.000 1.072 123 L CA 2.930 57.774 54.840 0.007 0.000 0.755 123 L CB -0.107 41.948 42.059 -0.007 0.000 0.889 123 L HN -0.558 7.669 8.230 -0.006 0.000 0.432 124 S N -3.042 112.677 115.700 0.033 0.000 2.469 124 S HA -0.280 4.216 4.470 0.044 0.000 0.238 124 S C 2.007 176.654 174.600 0.079 0.000 0.998 124 S CA 3.030 61.258 58.200 0.046 0.000 0.957 124 S CB -0.789 62.431 63.200 0.035 0.000 0.764 124 S HN -0.219 8.105 8.310 0.023 0.000 0.514 125 K N 1.548 122.005 120.400 0.095 0.000 2.242 125 K HA -0.031 4.374 4.320 0.140 0.000 0.200 125 K C 2.008 178.752 176.600 0.240 0.000 1.050 125 K CA 1.963 58.341 56.287 0.152 0.000 0.981 125 K CB 0.256 32.846 32.500 0.149 0.000 0.795 125 K HN -0.224 7.856 8.250 0.074 0.215 0.477 126 L N 0.361 121.708 121.223 0.206 0.000 2.313 126 L HA -0.211 4.389 4.340 0.434 0.000 0.214 126 L C 0.823 177.856 176.870 0.271 0.000 1.119 126 L CA 2.858 57.865 54.840 0.278 0.000 0.809 126 L CB -0.118 42.026 42.059 0.143 0.000 0.933 126 L HN 0.455 8.576 8.230 0.127 0.186 0.449 127 K N -0.579 119.925 120.400 0.172 0.000 2.062 127 K HA -0.328 4.066 4.320 0.124 0.000 0.205 127 K C 1.986 178.670 176.600 0.141 0.000 1.051 127 K CA 3.366 59.731 56.287 0.129 0.000 0.941 127 K CB -0.212 32.334 32.500 0.076 0.000 0.719 127 K HN -0.252 8.061 8.250 0.136 0.018 0.440 128 R N -2.270 118.321 120.500 0.151 0.000 2.133 128 R HA -0.318 4.080 4.340 0.096 0.000 0.247 128 R C 2.367 178.770 176.300 0.172 0.000 1.151 128 R CA 2.643 58.828 56.100 0.143 0.000 0.971 128 R CB -1.002 29.387 30.300 0.148 0.000 0.866 128 R HN -0.657 7.631 8.270 0.155 0.075 0.447 129 F N 1.093 121.095 119.950 0.085 0.000 2.163 129 F HA -0.143 4.404 4.527 0.033 0.000 0.297 129 F C 1.387 177.224 175.800 0.062 0.000 1.094 129 F CA 3.127 61.168 58.000 0.068 0.000 1.290 129 F CB 0.012 39.085 39.000 0.122 0.000 1.017 129 F HN -0.678 7.730 8.300 0.359 0.108 0.483 130 L N -1.683 119.609 121.223 0.115 0.000 2.093 130 L HA -0.367 3.928 4.340 -0.076 0.000 0.208 130 L C 1.912 178.761 176.870 -0.035 0.000 1.085 130 L CA 3.364 58.210 54.840 0.011 0.000 0.755 130 L CB -0.732 41.376 42.059 0.082 0.000 0.904 130 L HN -0.249 8.129 8.230 0.248 0.000 0.435 131 T N -0.061 114.493 114.554 0.000 0.000 2.962 131 T HA -0.336 4.011 4.350 -0.005 0.000 0.270 131 T C 1.815 176.494 174.700 -0.036 0.000 1.088 131 T CA 4.433 66.530 62.100 -0.006 0.000 1.127 131 T CB -0.365 68.514 68.868 0.018 0.000 0.883 131 T HN -0.220 8.045 8.240 0.042 0.000 0.493 132 T N 5.091 119.592 114.554 -0.087 0.000 2.781 132 T HA -0.237 4.084 4.350 -0.049 0.000 0.252 132 T C 1.222 175.850 174.700 -0.121 0.000 1.039 132 T CA 4.330 66.364 62.100 -0.111 0.000 1.147 132 T CB 0.127 68.893 68.868 -0.169 0.000 0.865 132 T HN -0.568 7.430 8.240 -0.107 0.178 0.423 133 L N 0.515 121.597 121.223 -0.235 0.000 2.051 133 L HA -0.407 3.869 4.340 -0.108 0.000 0.214 133 L C 2.349 179.205 176.870 -0.023 0.000 1.076 133 L CA 3.655 58.410 54.840 -0.142 0.000 0.758 133 L CB -1.231 40.717 42.059 -0.185 0.000 0.890 133 L HN -0.427 7.584 8.230 -0.366 0.000 0.433 134 Q N -2.706 117.072 119.800 -0.037 0.000 2.123 134 Q HA -0.177 4.152 4.340 -0.018 0.000 0.199 134 Q C 3.005 178.992 176.000 -0.021 0.000 0.966 134 Q CA 2.757 58.547 55.803 -0.021 0.000 0.845 134 Q CB -0.422 28.306 28.738 -0.017 0.000 0.907 134 Q HN -0.377 7.835 8.270 -0.062 0.021 0.439 135 Q N -0.002 119.791 119.800 -0.011 0.000 2.245 135 Q HA -0.248 4.073 4.340 -0.032 0.000 0.201 135 Q C 2.520 178.511 176.000 -0.015 0.000 0.955 135 Q CA 2.573 58.367 55.803 -0.015 0.000 0.870 135 Q CB 0.288 29.024 28.738 -0.003 0.000 0.945 135 Q HN -0.615 7.647 8.270 -0.014 0.000 0.461 136 Y N 0.987 121.216 120.300 -0.117 0.000 2.184 136 Y HA -0.403 4.056 4.550 -0.153 0.000 0.290 136 Y C 1.774 177.588 175.900 -0.143 0.000 1.129 136 Y CA 2.965 60.975 58.100 -0.149 0.000 1.144 136 Y CB 0.110 38.462 38.460 -0.180 0.000 0.995 136 Y HN 0.090 8.356 8.280 0.116 0.083 0.513 137 G N -2.993 105.702 108.800 -0.175 0.000 2.418 137 G HA2 -0.529 3.233 3.960 -0.330 0.000 0.217 137 G HA3 -0.529 3.418 3.960 -0.112 -0.054 0.217 137 G C 0.836 175.609 174.900 -0.211 0.000 1.158 137 G CA 1.635 46.603 45.100 -0.219 0.000 0.771 137 G HN 0.135 8.419 8.290 -0.010 0.000 0.545 138 N N 0.499 119.113 118.700 -0.143 0.000 2.272 138 N HA -0.355 4.325 4.740 -0.100 0.000 0.185 138 N C 0.831 176.254 175.510 -0.146 0.000 1.014 138 N CA 2.648 55.629 53.050 -0.116 0.000 0.870 138 N CB 0.096 38.538 38.487 -0.075 0.000 0.975 138 N HN -0.451 7.865 8.380 -0.107 0.000 0.433 139 D N -1.782 118.491 120.400 -0.212 0.000 2.224 139 D HA -0.186 4.367 4.640 -0.145 0.000 0.205 139 D C 1.107 177.270 176.300 -0.228 0.000 0.965 139 D CA 2.054 55.924 54.000 -0.216 0.000 0.852 139 D CB 0.102 40.737 40.800 -0.275 0.000 0.947 139 D HN -0.680 7.339 8.370 -0.258 0.197 0.494 140 I N -1.765 118.641 120.570 -0.275 0.000 2.201 140 I HA -0.178 3.861 4.170 -0.218 0.000 0.233 140 I C 0.975 177.007 176.117 -0.141 0.000 1.067 140 I CA 1.883 63.048 61.300 -0.224 0.000 1.354 140 I CB 0.906 38.755 38.000 -0.251 0.000 1.108 140 I HN -0.478 7.405 8.210 -0.341 0.122 0.411 141 S N -6.479 109.148 115.700 -0.123 0.000 7.096 141 S HA 0.082 4.503 4.470 -0.082 0.000 0.057 141 S C -1.642 172.916 174.600 -0.069 0.000 1.415 141 S CA 0.460 58.610 58.200 -0.084 0.000 1.148 141 S CB -1.250 61.910 63.200 -0.067 0.000 1.386 141 S HN -0.394 7.828 8.310 -0.146 0.000 0.540 142 P HA 0.178 4.574 4.420 -0.040 0.000 0.327 142 P C -0.252 177.020 177.300 -0.046 0.000 1.342 142 P CA -0.124 62.948 63.100 -0.047 0.000 0.761 142 P CB 0.255 31.930 31.700 -0.042 0.000 1.675 143 E N -2.932 117.246 120.200 -0.036 0.000 2.520 143 E HA -0.278 4.056 4.350 -0.027 0.000 0.201 143 E C 1.378 177.958 176.600 -0.033 0.000 1.122 143 E CA 1.373 57.755 56.400 -0.029 0.000 0.896 143 E CB -1.130 28.558 29.700 -0.021 0.000 0.891 143 E HN 0.382 8.723 8.360 -0.031 0.000 0.533 144 I N -0.654 119.888 120.570 -0.048 0.000 2.546 144 I HA -0.224 3.923 4.170 -0.039 0.000 0.255 144 I C 0.851 176.937 176.117 -0.052 0.000 1.163 144 I CA 2.058 63.326 61.300 -0.053 0.000 1.457 144 I CB -0.089 37.866 38.000 -0.075 0.000 1.092 144 I HN -0.252 7.737 8.210 -0.054 0.189 0.434 145 G N -1.373 107.392 108.800 -0.059 0.000 2.464 145 G HA2 -0.313 3.619 3.960 -0.047 0.000 0.217 145 G HA3 -0.313 3.615 3.960 -0.054 0.000 0.217 145 G C 0.990 175.877 174.900 -0.022 0.000 1.138 145 G CA 2.073 47.145 45.100 -0.046 0.000 0.793 145 G HN -0.142 8.105 8.290 -0.071 0.000 0.539 146 E N 2.096 122.284 120.200 -0.019 0.000 2.072 146 E HA -0.171 4.178 4.350 -0.001 0.000 0.190 146 E C 2.268 178.870 176.600 0.004 0.000 0.982 146 E CA 2.188 58.584 56.400 -0.006 0.000 0.803 146 E CB -0.410 29.284 29.700 -0.009 0.000 0.755 146 E HN -0.785 7.405 8.360 -0.028 0.153 0.453 147 R N -0.779 119.719 120.500 -0.003 0.000 2.070 147 R HA -0.307 4.040 4.340 0.011 0.000 0.233 147 R C 2.499 178.807 176.300 0.014 0.000 1.137 147 R CA 3.386 59.488 56.100 0.003 0.000 0.945 147 R CB 0.075 30.370 30.300 -0.008 0.000 0.845 147 R HN 0.236 8.314 8.270 -0.013 0.184 0.430 148 V N -4.010 115.907 119.914 0.005 0.000 2.490 148 V HA -0.396 3.726 4.120 0.004 0.000 0.250 148 V C 1.217 177.346 176.094 0.059 0.000 1.061 148 V CA 3.481 65.790 62.300 0.015 0.000 1.064 148 V CB -0.874 30.952 31.823 0.004 0.000 0.670 148 V HN 0.134 8.320 8.190 -0.007 0.000 0.461 149 R N 0.342 120.868 120.500 0.044 0.000 2.115 149 R HA -0.172 4.326 4.340 0.065 -0.120 0.226 149 R C 2.193 178.538 176.300 0.076 0.000 1.100 149 R CA 3.603 59.736 56.100 0.056 0.000 0.980 149 R CB -0.447 29.869 30.300 0.028 0.000 0.875 149 R HN -0.244 8.039 8.270 0.021 0.000 0.445 150 T N 3.128 117.720 114.554 0.064 0.000 2.788 150 T HA -0.272 4.112 4.350 0.057 0.000 0.268 150 T C 1.736 176.502 174.700 0.110 0.000 1.044 150 T CA 5.360 67.501 62.100 0.067 0.000 1.139 150 T CB -0.539 68.357 68.868 0.046 0.000 0.867 150 T HN 0.114 8.258 8.240 0.048 0.124 0.454 151 L N 0.277 121.590 121.223 0.150 0.000 2.109 151 L HA -0.168 4.309 4.340 0.227 0.000 0.207 151 L C 1.843 178.971 176.870 0.430 0.000 1.086 151 L CA 2.966 57.969 54.840 0.271 0.000 0.760 151 L CB -1.113 41.071 42.059 0.209 0.000 0.910 151 L HN -0.323 7.895 8.230 0.115 0.081 0.437 152 V N -0.562 119.584 119.914 0.386 0.000 2.427 152 V HA -0.548 3.733 4.120 0.269 0.000 0.248 152 V C 1.959 178.105 176.094 0.087 0.000 1.051 152 V CA 4.603 67.074 62.300 0.284 0.000 1.048 152 V CB -0.295 31.681 31.823 0.254 0.000 0.666 152 V HN -0.205 8.169 8.190 0.306 0.000 0.456 153 L N -1.007 120.272 121.223 0.093 0.000 2.027 153 L HA -0.337 4.024 4.340 0.035 0.000 0.206 153 L C 2.297 179.188 176.870 0.035 0.000 1.074 153 L CA 3.196 58.066 54.840 0.050 0.000 0.745 153 L CB -0.898 41.189 42.059 0.047 0.000 0.898 153 L HN 0.197 8.485 8.230 0.120 0.013 0.433 154 G N -1.275 107.563 108.800 0.064 0.000 2.442 154 G HA2 -0.392 3.593 3.960 0.043 0.000 0.219 154 G HA3 -0.392 3.623 3.960 0.091 0.000 0.219 154 G C 0.693 175.605 174.900 0.021 0.000 1.141 154 G CA 2.194 47.329 45.100 0.058 0.000 0.763 154 G HN 0.009 8.282 8.290 0.098 0.075 0.554 155 L N 1.669 122.874 121.223 -0.031 0.000 1.973 155 L HA -0.192 4.086 4.340 -0.104 0.000 0.208 155 L C 2.502 179.289 176.870 -0.138 0.000 1.073 155 L CA 2.928 57.661 54.840 -0.179 0.000 0.746 155 L CB -0.070 41.589 42.059 -0.666 0.000 0.891 155 L HN -0.284 7.935 8.230 0.032 0.029 0.433 156 V N -0.547 119.295 119.914 -0.121 0.000 2.626 156 V HA -0.476 3.591 4.120 -0.088 0.000 0.252 156 V C 1.486 177.558 176.094 -0.037 0.000 1.067 156 V CA 3.378 65.635 62.300 -0.071 0.000 1.081 156 V CB 0.027 31.828 31.823 -0.036 0.000 0.686 156 V HN 0.073 8.189 8.190 -0.123 0.000 0.468 157 N N -2.669 116.017 118.700 -0.023 0.000 2.515 157 N HA -0.174 4.559 4.740 -0.012 0.000 0.185 157 N C -0.786 174.719 175.510 -0.007 0.000 1.109 157 N CA 0.858 53.902 53.050 -0.010 0.000 0.903 157 N CB 0.709 39.196 38.487 -0.000 0.000 0.969 157 N HN -0.051 8.318 8.380 -0.019 0.000 0.450 158 S N -3.087 112.604 115.700 -0.014 0.000 3.681 158 S HA -0.319 4.220 4.470 -0.014 -0.078 0.473 158 S C -0.533 174.071 174.600 0.006 0.000 0.830 158 S CA 1.020 59.216 58.200 -0.006 0.000 1.355 158 S CB -1.538 61.662 63.200 -0.000 0.000 0.892 158 S HN -0.029 8.053 8.310 -0.029 0.211 0.649 159 T N 1.692 116.253 114.554 0.012 0.000 3.252 159 T HA 0.065 4.427 4.350 0.021 0.000 0.295 159 T C -1.129 173.593 174.700 0.038 0.000 0.897 159 T CA 0.205 62.319 62.100 0.023 0.000 0.905 159 T CB 1.537 70.419 68.868 0.023 0.000 1.202 159 T HN 0.445 8.689 8.240 0.007 0.000 0.592 160 L N 0.320 121.569 121.223 0.044 0.000 2.393 160 L HA 0.303 4.686 4.340 0.071 0.000 0.260 160 L C -1.353 175.559 176.870 0.070 0.000 1.002 160 L CA -1.870 53.014 54.840 0.074 0.000 0.818 160 L CB 3.454 45.590 42.059 0.127 0.000 1.369 160 L HN -0.609 7.638 8.230 0.028 0.000 0.412 161 T N 2.228 116.832 114.554 0.084 0.000 2.904 161 T HA 0.165 4.548 4.350 0.055 0.000 0.290 161 T C 1.222 175.997 174.700 0.124 0.000 1.018 161 T CA -0.642 61.505 62.100 0.078 0.000 1.075 161 T CB 0.744 69.652 68.868 0.067 0.000 0.986 161 T HN 0.202 8.495 8.240 0.088 0.000 0.523 162 I N 4.710 125.342 120.570 0.103 0.000 2.127 162 I HA -0.481 3.793 4.170 0.174 0.000 0.241 162 I C 1.674 177.915 176.117 0.207 0.000 1.075 162 I CA 3.728 65.116 61.300 0.148 0.000 1.334 162 I CB -1.216 36.829 38.000 0.076 0.000 1.040 162 I HN 0.476 8.725 8.210 0.067 0.000 0.405 163 E N -0.706 119.570 120.200 0.128 0.000 2.110 163 E HA -0.342 4.069 4.350 0.103 0.000 0.193 163 E C 2.473 179.156 176.600 0.139 0.000 0.988 163 E CA 3.820 60.288 56.400 0.113 0.000 0.804 163 E CB -1.014 28.726 29.700 0.067 0.000 0.745 163 E HN 0.633 9.047 8.360 0.090 0.000 0.458 164 E N 0.542 120.826 120.200 0.139 0.000 2.112 164 E HA -0.098 4.304 4.350 0.087 0.000 0.190 164 E C 2.318 179.009 176.600 0.151 0.000 0.979 164 E CA 2.485 58.958 56.400 0.121 0.000 0.814 164 E CB -0.157 29.605 29.700 0.104 0.000 0.762 164 E HN 0.047 8.360 8.360 0.135 0.128 0.460 165 F N 1.628 121.627 119.950 0.081 0.000 2.126 165 F HA -0.462 4.106 4.527 0.069 0.000 0.299 165 F C 1.221 177.090 175.800 0.116 0.000 1.096 165 F CA 3.544 61.598 58.000 0.091 0.000 1.255 165 F CB 0.111 39.171 39.000 0.100 0.000 0.997 165 F HN 0.404 8.903 8.300 0.333 0.000 0.479 166 H N -0.543 118.408 119.070 -0.197 0.000 2.299 166 H HA -0.308 3.866 4.556 -0.637 0.000 0.302 166 H C 2.368 177.562 175.328 -0.222 0.000 1.078 166 H CA 3.998 59.857 56.048 -0.314 0.000 1.323 166 H CB 0.677 30.404 29.762 -0.059 0.000 1.381 166 H HN -0.367 8.095 8.280 0.304 0.000 0.498 167 S N -1.132 114.547 115.700 -0.035 0.000 2.402 167 S HA -0.159 4.391 4.470 -0.100 -0.140 0.229 167 S C 2.319 176.860 174.600 -0.098 0.000 1.021 167 S CA 3.833 61.996 58.200 -0.061 0.000 0.974 167 S CB -0.056 63.157 63.200 0.021 0.000 0.800 167 S HN -0.370 7.997 8.310 0.095 0.000 0.484 168 K N 2.832 123.177 120.400 -0.092 0.000 2.031 168 K HA -0.202 4.088 4.320 -0.050 0.000 0.205 168 K C 2.106 178.634 176.600 -0.120 0.000 1.049 168 K CA 2.671 58.913 56.287 -0.074 0.000 0.939 168 K CB -0.248 32.235 32.500 -0.029 0.000 0.717 168 K HN -0.556 7.649 8.250 -0.074 0.000 0.438 169 L N 0.264 121.355 121.223 -0.221 0.000 2.021 169 L HA -0.514 3.727 4.340 -0.164 0.000 0.215 169 L C 2.006 178.772 176.870 -0.173 0.000 1.074 169 L CA 3.678 58.367 54.840 -0.251 0.000 0.760 169 L CB -0.034 41.736 42.059 -0.481 0.000 0.889 169 L HN -0.451 7.616 8.230 -0.272 0.000 0.433 170 Q N -2.271 117.403 119.800 -0.210 0.000 2.187 170 Q HA -0.212 4.085 4.340 -0.071 0.000 0.199 170 Q C 2.011 177.973 176.000 -0.063 0.000 0.957 170 Q CA 2.835 58.561 55.803 -0.129 0.000 0.857 170 Q CB -0.163 28.466 28.738 -0.181 0.000 0.929 170 Q HN -0.310 7.787 8.270 -0.283 0.003 0.453 171 E N 0.130 120.290 120.200 -0.068 0.000 2.070 171 E HA -0.367 3.966 4.350 -0.029 0.000 0.197 171 E C 1.937 178.522 176.600 -0.025 0.000 1.004 171 E CA 2.805 59.183 56.400 -0.037 0.000 0.805 171 E CB -0.085 29.594 29.700 -0.034 0.000 0.744 171 E HN -0.405 7.819 8.360 -0.093 0.080 0.451 172 A N -1.641 121.161 122.820 -0.031 0.000 1.897 172 A HA -0.057 4.250 4.320 -0.021 0.000 0.215 172 A C 1.652 179.229 177.584 -0.011 0.000 1.181 172 A CA 2.539 54.562 52.037 -0.024 0.000 0.620 172 A CB 0.175 19.157 19.000 -0.030 0.000 0.821 172 A HN -0.041 8.080 8.150 -0.048 0.000 0.443 173 T N -6.727 107.834 114.554 0.012 0.000 3.100 173 T HA -0.111 4.241 4.350 0.004 0.000 0.253 173 T C 0.954 175.717 174.700 0.105 0.000 1.118 173 T CA 0.303 62.439 62.100 0.060 0.000 1.058 173 T CB 0.758 69.726 68.868 0.167 0.000 0.953 173 T HN -0.497 7.742 8.240 -0.000 0.000 0.515 174 N N -2.024 116.717 118.700 0.069 0.000 2.608 174 N HA -0.461 4.374 4.740 0.034 -0.074 0.246 174 N C -1.091 174.505 175.510 0.142 0.000 1.162 174 N CA 1.775 54.867 53.050 0.070 0.000 0.736 174 N CB -1.431 37.085 38.487 0.048 0.000 1.078 174 N HN -0.414 7.898 8.380 0.031 0.087 0.554 175 F N 2.749 122.705 119.950 0.009 0.000 2.410 175 F HA 0.236 4.785 4.527 0.037 0.000 0.348 175 F C -2.255 173.541 175.800 -0.006 0.000 1.106 175 F CA -3.500 54.520 58.000 0.032 0.000 1.163 175 F CB 1.128 40.201 39.000 0.121 0.000 1.129 175 F HN -0.843 7.541 8.300 0.278 0.083 0.516 176 P HA 0.010 4.237 4.420 -0.321 0.000 0.271 176 P C -2.292 174.436 177.300 -0.953 0.000 1.226 176 P CA -0.244 62.514 63.100 -0.570 0.000 0.765 176 P CB 0.399 31.841 31.700 -0.429 0.000 0.835 177 L N 1.436 122.391 121.223 -0.447 0.000 2.350 177 L HA 0.374 4.510 4.340 -0.340 0.000 0.260 177 L C -0.606 176.230 176.870 -0.057 0.000 1.015 177 L CA -1.412 53.282 54.840 -0.244 0.000 0.821 177 L CB 2.964 44.985 42.059 -0.065 0.000 1.370 177 L HN -0.192 7.879 8.230 -0.265 0.000 0.416 178 R N 4.033 124.581 120.500 0.079 0.000 2.484 178 R HA 0.176 4.597 4.340 0.135 0.000 0.293 178 R C -1.070 175.344 176.300 0.190 0.000 1.023 178 R CA -2.082 54.137 56.100 0.199 0.000 1.037 178 R CB -0.419 30.153 30.300 0.454 0.000 0.951 178 R HN 0.273 8.618 8.270 0.125 0.000 0.418 179 P HA 0.178 4.688 4.420 0.151 0.000 0.253 179 P C -0.690 176.684 177.300 0.123 0.000 1.281 179 P CA 0.111 63.289 63.100 0.130 0.000 0.792 179 P CB 0.234 31.989 31.700 0.091 0.000 1.193 180 F N -2.598 117.400 119.950 0.080 0.000 2.558 180 F HA 0.022 4.591 4.527 0.070 0.000 0.298 180 F C 0.329 176.205 175.800 0.126 0.000 1.119 180 F CA 0.841 58.890 58.000 0.083 0.000 1.451 180 F CB -1.040 38.001 39.000 0.068 0.000 1.091 180 F HN -0.456 7.964 8.300 0.390 0.114 0.563 181 V N 1.456 121.049 119.914 -0.535 0.000 2.343 181 V HA -0.512 3.228 4.120 -0.633 0.000 0.247 181 V C 1.386 177.488 176.094 0.013 0.000 1.051 181 V CA 4.798 66.879 62.300 -0.365 0.000 1.036 181 V CB -0.516 31.248 31.823 -0.098 0.000 0.654 181 V HN -0.714 7.139 8.190 -0.509 0.032 0.451 182 I N -1.633 118.910 120.570 -0.045 0.000 2.113 182 I HA -0.300 3.902 4.170 0.053 0.000 0.238 182 I C -1.155 174.978 176.117 0.026 0.000 1.070 182 I CA 5.624 66.907 61.300 -0.027 0.000 1.332 182 I CB -2.598 35.306 38.000 -0.161 0.000 1.044 182 I HN -0.509 7.622 8.210 -0.132 0.000 0.402 183 P HA -0.172 4.261 4.420 0.022 0.000 0.222 183 P C 1.393 178.749 177.300 0.093 0.000 1.147 183 P CA 2.274 65.409 63.100 0.059 0.000 0.790 183 P CB -0.687 31.058 31.700 0.076 0.000 0.780 184 F N 1.108 121.051 119.950 -0.011 0.000 2.010 184 F HA -0.415 4.135 4.527 0.037 0.000 0.296 184 F C 1.189 176.931 175.800 -0.096 0.000 1.146 184 F CA 3.896 61.879 58.000 -0.028 0.000 1.181 184 F CB 0.097 39.044 39.000 -0.088 0.000 0.965 184 F HN -0.306 8.011 8.300 0.247 0.131 0.480 185 L N -5.873 115.260 121.223 -0.151 0.000 2.191 185 L HA -0.207 4.095 4.340 -0.482 -0.251 0.212 185 L C 2.096 178.862 176.870 -0.174 0.000 1.103 185 L CA 2.641 57.329 54.840 -0.254 0.000 0.769 185 L CB -0.746 41.239 42.059 -0.124 0.000 0.908 185 L HN -0.635 7.691 8.230 0.160 0.000 0.438 186 K N -0.389 119.954 120.400 -0.096 0.000 2.148 186 K HA -0.264 4.017 4.320 -0.065 0.000 0.204 186 K C 1.947 178.494 176.600 -0.088 0.000 1.050 186 K CA 2.349 58.595 56.287 -0.069 0.000 0.942 186 K CB -0.696 31.786 32.500 -0.031 0.000 0.724 186 K HN -0.178 7.953 8.250 -0.050 0.089 0.446 187 A N -2.943 119.806 122.820 -0.117 0.000 2.208 187 A HA 0.084 4.354 4.320 -0.084 0.000 0.209 187 A C 0.313 177.788 177.584 -0.181 0.000 1.161 187 A CA 1.904 53.867 52.037 -0.123 0.000 0.782 187 A CB -0.155 18.789 19.000 -0.094 0.000 0.816 187 A HN -0.080 7.797 8.150 -0.119 0.202 0.477 188 N N -2.572 115.977 118.700 -0.252 0.000 2.422 188 N HA -0.164 4.518 4.740 -0.249 -0.091 0.181 188 N C 1.543 176.961 175.510 -0.152 0.000 1.080 188 N CA 1.720 54.613 53.050 -0.262 0.000 0.893 188 N CB 0.337 38.592 38.487 -0.386 0.000 0.973 188 N HN -0.831 7.182 8.380 -0.273 0.203 0.456 189 L N 1.108 122.260 121.223 -0.118 0.000 1.993 189 L HA -0.082 4.220 4.340 -0.063 0.000 0.206 189 L C -1.420 175.416 176.870 -0.057 0.000 1.074 189 L CA 5.635 60.432 54.840 -0.072 0.000 0.746 189 L CB -2.602 39.423 42.059 -0.056 0.000 0.896 189 L HN -0.598 7.529 8.230 -0.130 0.025 0.435 190 P HA -0.165 4.236 4.420 -0.032 0.000 0.220 190 P C 0.979 178.254 177.300 -0.042 0.000 1.144 190 P CA 2.399 65.475 63.100 -0.041 0.000 0.800 190 P CB -0.415 31.262 31.700 -0.038 0.000 0.772 191 L N -2.938 118.250 121.223 -0.059 0.000 1.971 191 L HA -0.142 4.172 4.340 -0.044 0.000 0.208 191 L C 1.847 178.695 176.870 -0.038 0.000 1.083 191 L CA 2.754 57.561 54.840 -0.055 0.000 0.753 191 L CB 0.013 42.021 42.059 -0.085 0.000 0.893 191 L HN -0.796 7.341 8.230 -0.078 0.046 0.436 192 L N -2.777 118.422 121.223 -0.041 0.000 2.313 192 L HA -0.331 4.005 4.340 -0.007 0.000 0.214 192 L C 1.963 178.834 176.870 0.001 0.000 1.119 192 L CA 1.745 56.578 54.840 -0.013 0.000 0.809 192 L CB -0.259 41.796 42.059 -0.007 0.000 0.933 192 L HN -0.722 7.595 8.230 -0.062 -0.124 0.449 193 Q N -1.005 118.789 119.800 -0.010 0.000 2.135 193 Q HA -0.432 3.911 4.340 0.006 0.000 0.204 193 Q C 2.526 178.525 176.000 -0.003 0.000 0.981 193 Q CA 3.782 59.582 55.803 -0.005 0.000 0.856 193 Q CB -0.570 28.160 28.738 -0.012 0.000 0.902 193 Q HN 0.376 8.594 8.270 -0.023 0.037 0.425 194 R N -1.876 118.623 120.500 -0.001 0.000 2.092 194 R HA -0.280 4.065 4.340 0.008 0.000 0.231 194 R C 2.565 178.880 176.300 0.025 0.000 1.119 194 R CA 3.396 59.502 56.100 0.010 0.000 0.970 194 R CB -0.522 29.783 30.300 0.009 0.000 0.864 194 R HN -0.068 8.198 8.270 -0.006 0.000 0.440 195 E N -0.553 119.653 120.200 0.011 0.000 2.046 195 E HA -0.220 4.121 4.350 -0.015 0.000 0.190 195 E C 2.284 178.882 176.600 -0.004 0.000 0.982 195 E CA 2.541 58.941 56.400 0.000 0.000 0.800 195 E CB -0.443 29.259 29.700 0.002 0.000 0.756 195 E HN -0.617 7.746 8.360 0.006 0.000 0.449 196 L N 0.869 122.095 121.223 0.004 0.000 2.179 196 L HA -0.079 4.227 4.340 -0.057 0.000 0.208 196 L C 1.764 178.555 176.870 -0.133 0.000 1.096 196 L CA 2.330 57.153 54.840 -0.027 0.000 0.779 196 L CB 0.234 42.351 42.059 0.098 0.000 0.922 196 L HN 0.395 8.637 8.230 0.020 0.000 0.443 197 L N -0.794 120.394 121.223 -0.059 0.000 2.141 197 L HA -0.376 3.904 4.340 -0.101 0.000 0.209 197 L C 0.685 177.508 176.870 -0.079 0.000 1.094 197 L CA 2.606 57.403 54.840 -0.073 0.000 0.763 197 L CB -0.554 41.482 42.059 -0.039 0.000 0.908 197 L HN 0.516 8.619 8.230 -0.021 0.115 0.437 198 H N 0.072 119.058 119.070 -0.141 0.000 2.357 198 H HA -0.327 4.166 4.556 -0.105 0.000 0.301 198 H C 1.770 176.983 175.328 -0.193 0.000 1.082 198 H CA 4.220 60.190 56.048 -0.130 0.000 1.342 198 H CB 0.102 29.808 29.762 -0.094 0.000 1.389 198 H HN -0.586 7.718 8.280 0.064 0.014 0.511 199 C N -0.924 118.314 119.300 -0.104 0.000 2.418 199 C HA -0.532 3.819 4.460 -0.182 0.000 0.280 199 C C 1.612 176.332 174.990 -0.450 0.000 1.223 199 C CA 4.811 63.609 59.018 -0.366 0.000 1.736 199 C CB -0.936 26.343 27.740 -0.769 0.000 2.056 199 C HN -0.645 7.525 8.230 -0.077 0.013 0.459 200 A N -0.344 122.149 122.820 -0.546 0.000 1.896 200 A HA -0.504 3.642 4.320 -0.290 0.000 0.220 200 A C 1.831 179.320 177.584 -0.158 0.000 1.206 200 A CA 3.140 54.998 52.037 -0.298 0.000 0.647 200 A CB -0.737 18.158 19.000 -0.176 0.000 0.828 200 A HN 0.307 8.051 8.150 -0.676 0.000 0.455 201 R N -3.324 117.087 120.500 -0.147 0.000 2.133 201 R HA -0.378 3.901 4.340 -0.102 0.000 0.245 201 R C 2.774 179.013 176.300 -0.102 0.000 1.137 201 R CA 2.348 58.373 56.100 -0.126 0.000 0.947 201 R CB -0.987 29.204 30.300 -0.181 0.000 0.865 201 R HN 0.145 8.203 8.270 -0.161 0.115 0.437 202 L N -1.870 119.293 121.223 -0.100 0.000 1.994 202 L HA -0.225 4.079 4.340 -0.059 0.000 0.208 202 L C 1.995 178.840 176.870 -0.041 0.000 1.071 202 L CA 2.287 57.090 54.840 -0.061 0.000 0.745 202 L CB -0.466 41.571 42.059 -0.036 0.000 0.892 202 L HN -0.666 7.497 8.230 -0.112 0.000 0.431 203 A N -2.827 119.967 122.820 -0.043 0.000 2.067 203 A HA -0.202 4.121 4.320 0.005 0.000 0.219 203 A C 0.019 177.602 177.584 -0.003 0.000 1.158 203 A CA 0.670 52.705 52.037 -0.005 0.000 0.661 203 A CB 0.485 19.506 19.000 0.035 0.000 0.801 203 A HN -0.404 7.699 8.150 -0.078 0.000 0.452 204 K N -2.621 117.766 120.400 -0.021 0.000 3.585 204 K HA -0.364 3.939 4.320 -0.029 0.000 0.275 204 K C -2.081 174.518 176.600 -0.000 0.000 1.026 204 K CA 0.867 57.144 56.287 -0.017 0.000 0.800 204 K CB -2.306 30.185 32.500 -0.014 0.000 1.401 204 K HN -0.316 7.754 8.250 -0.042 0.155 0.453 205 Q N -4.029 115.773 119.800 0.004 0.000 2.534 205 Q HA 0.270 4.622 4.340 0.019 0.000 0.290 205 Q C -2.045 173.970 176.000 0.025 0.000 0.991 205 Q CA -1.602 54.217 55.803 0.026 0.000 0.783 205 Q CB 3.044 31.818 28.738 0.060 0.000 1.470 205 Q HN -0.611 7.651 8.270 -0.014 0.000 0.406 206 N N 0.640 119.361 118.700 0.034 0.000 2.518 206 N HA 0.250 4.997 4.740 0.013 0.000 0.266 206 N C 0.184 175.730 175.510 0.060 0.000 1.196 206 N CA -0.449 52.620 53.050 0.031 0.000 0.947 206 N CB 0.496 38.998 38.487 0.026 0.000 1.098 206 N HN 0.065 8.775 8.380 0.034 -0.310 0.450 207 P HA -0.200 4.280 4.420 0.100 0.000 0.218 207 P C 0.675 178.043 177.300 0.113 0.000 1.148 207 P CA 2.832 65.979 63.100 0.078 0.000 0.822 207 P CB 0.018 31.738 31.700 0.032 0.000 0.784 208 A N -1.743 121.117 122.820 0.065 0.000 1.873 208 A HA -0.315 4.030 4.320 0.041 0.000 0.218 208 A C 1.863 179.482 177.584 0.057 0.000 1.193 208 A CA 3.430 55.496 52.037 0.049 0.000 0.629 208 A CB -0.755 18.262 19.000 0.028 0.000 0.826 208 A HN 0.439 8.600 8.150 0.046 0.018 0.447 209 Q N -2.955 116.884 119.800 0.065 0.000 2.311 209 Q HA -0.244 4.113 4.340 0.028 0.000 0.203 209 Q C 1.954 177.991 176.000 0.061 0.000 0.954 209 Q CA 2.155 57.989 55.803 0.051 0.000 0.885 209 Q CB -0.279 28.485 28.738 0.043 0.000 0.963 209 Q HN -0.402 7.908 8.270 0.067 0.000 0.471 210 Y N 3.679 123.985 120.300 0.009 0.000 2.153 210 Y HA -0.397 4.155 4.550 0.002 0.000 0.289 210 Y C 1.529 177.457 175.900 0.048 0.000 1.127 210 Y CA 4.052 62.158 58.100 0.009 0.000 1.131 210 Y CB 0.490 38.944 38.460 -0.010 0.000 0.995 210 Y HN -0.488 7.787 8.280 0.203 0.127 0.505 211 L N -3.495 117.807 121.223 0.131 0.000 2.131 211 L HA -0.272 4.130 4.340 0.103 0.000 0.210 211 L C 1.904 178.768 176.870 -0.010 0.000 1.092 211 L CA 2.677 57.565 54.840 0.079 0.000 0.759 211 L CB -1.278 40.846 42.059 0.107 0.000 0.903 211 L HN 0.293 8.661 8.230 0.231 0.000 0.435 212 A N 0.057 122.868 122.820 -0.016 0.000 1.858 212 A HA -0.254 4.055 4.320 -0.018 0.000 0.216 212 A C 2.377 179.931 177.584 -0.051 0.000 1.190 212 A CA 2.773 54.795 52.037 -0.025 0.000 0.617 212 A CB -0.602 18.392 19.000 -0.011 0.000 0.827 212 A HN -0.307 7.749 8.150 0.011 0.101 0.443 213 Q N -4.738 115.006 119.800 -0.092 0.000 2.378 213 Q HA -0.239 4.249 4.340 -0.060 -0.184 0.205 213 Q C 2.171 178.111 176.000 -0.101 0.000 0.954 213 Q CA 2.069 57.811 55.803 -0.101 0.000 0.901 213 Q CB -0.381 28.286 28.738 -0.120 0.000 0.981 213 Q HN -0.388 7.817 8.270 -0.107 0.000 0.483 214 H N 1.450 120.335 119.070 -0.309 0.000 2.361 214 H HA -0.055 4.340 4.556 -0.268 0.000 0.308 214 H C 1.540 176.783 175.328 -0.143 0.000 1.053 214 H CA 2.309 58.178 56.048 -0.299 0.000 1.377 214 H CB 1.138 30.611 29.762 -0.481 0.000 1.434 214 H HN -0.359 7.656 8.280 -0.144 0.179 0.548 215 E N 0.089 120.233 120.200 -0.094 0.000 2.333 215 E HA -0.245 3.998 4.350 -0.178 0.000 0.198 215 E C 1.647 178.203 176.600 -0.074 0.000 1.007 215 E CA 2.238 58.571 56.400 -0.111 0.000 0.845 215 E CB -0.371 29.296 29.700 -0.056 0.000 0.766 215 E HN -0.089 8.244 8.360 -0.044 0.000 0.507 216 Q N -3.146 116.622 119.800 -0.053 0.000 2.204 216 Q HA -0.152 4.171 4.340 -0.028 0.000 0.198 216 Q C 1.752 177.732 176.000 -0.033 0.000 0.946 216 Q CA 2.262 58.044 55.803 -0.034 0.000 0.859 216 Q CB 0.260 28.984 28.738 -0.023 0.000 0.946 216 Q HN -0.419 7.771 8.270 -0.053 0.049 0.474 217 L N -2.138 119.064 121.223 -0.035 0.000 2.217 217 L HA -0.072 4.259 4.340 -0.015 0.000 0.211 217 L C 1.297 178.145 176.870 -0.036 0.000 1.107 217 L CA 1.537 56.365 54.840 -0.020 0.000 0.783 217 L CB -1.102 40.961 42.059 0.006 0.000 0.919 217 L HN -0.700 7.509 8.230 -0.036 0.000 0.442 218 L N -6.930 114.243 121.223 -0.083 0.000 2.554 218 L HA 0.038 4.340 4.340 -0.064 0.000 0.226 218 L C 0.845 177.680 176.870 -0.058 0.000 1.137 218 L CA 1.091 55.874 54.840 -0.095 0.000 0.863 218 L CB -0.536 41.404 42.059 -0.198 0.000 0.985 218 L HN -0.432 7.726 8.230 -0.119 0.000 0.451 219 L N -3.180 118.016 121.223 -0.045 0.000 2.253 219 L HA 0.035 4.364 4.340 -0.019 0.000 0.205 219 L C 0.438 177.300 176.870 -0.013 0.000 1.078 219 L CA 0.797 55.623 54.840 -0.023 0.000 0.805 219 L CB 0.802 42.850 42.059 -0.018 0.000 0.963 219 L HN -0.914 7.080 8.230 -0.050 0.206 0.459 220 D N -0.094 120.298 120.400 -0.013 0.000 2.378 220 D HA -0.079 4.558 4.640 -0.005 0.000 0.238 220 D C 0.287 176.585 176.300 -0.005 0.000 1.180 220 D CA 0.319 54.315 54.000 -0.007 0.000 0.895 220 D CB 1.287 42.083 40.800 -0.006 0.000 1.192 220 D HN -0.621 7.738 8.370 -0.018 0.000 0.438 221 A N 3.035 125.853 122.820 -0.002 0.000 2.594 221 A HA 0.248 4.567 4.320 -0.001 0.000 0.287 221 A C -0.197 177.387 177.584 -0.000 0.000 1.227 221 A CA 0.029 52.066 52.037 -0.001 0.000 0.952 221 A CB 0.279 19.279 19.000 -0.000 0.000 1.161 221 A HN 0.145 8.294 8.150 -0.002 0.000 0.524 222 S N -1.778 113.922 115.700 0.000 0.000 2.607 222 S HA -0.172 4.299 4.470 0.001 0.000 0.224 222 S C -0.090 174.511 174.600 0.002 0.000 0.969 222 S CA 0.572 58.773 58.200 0.001 0.000 0.927 222 S CB -0.107 63.094 63.200 0.001 0.000 0.772 222 S HN -0.385 7.989 8.310 -0.001 -0.064 0.533 223 T N 2.364 116.919 114.554 0.002 0.000 2.729 223 T HA 0.054 4.406 4.350 0.003 0.000 0.296 223 T C 0.116 174.817 174.700 0.002 0.000 0.928 223 T CA -0.110 61.992 62.100 0.003 0.000 1.045 223 T CB 0.370 69.239 68.868 0.003 0.000 0.902 223 T HN -0.594 7.542 8.240 0.001 0.105 0.500 224 T N 8.292 122.847 114.554 0.003 0.000 2.851 224 T HA -0.013 4.338 4.350 0.002 0.000 0.262 224 T C 0.257 174.959 174.700 0.003 0.000 1.043 224 T CA 0.807 62.909 62.100 0.003 0.000 1.140 224 T CB 0.360 69.230 68.868 0.003 0.000 0.872 224 T HN 0.379 8.620 8.240 0.003 0.000 0.446 225 S N 0.000 115.702 115.700 0.003 0.000 2.498 225 S HA 0.000 4.472 4.470 0.004 0.000 0.327 225 S CA 0.000 58.202 58.200 0.004 0.000 1.107 225 S CB 0.000 63.202 63.200 0.004 0.000 0.593 225 S HN 0.000 8.312 8.310 0.004 0.000 0.517