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 1qm1_19_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMc ITQYERESQA DATA SEQUENCE YYQR 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 125 L HA 0.000 4.300 4.340 -0.066 0.000 0.249 125 L C 0.000 176.880 176.870 0.016 0.000 1.165 125 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 125 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 126 G N -0.304 108.551 108.800 0.091 0.000 4.199 126 G HA2 0.216 4.222 3.960 0.075 0.000 0.220 126 G HA3 0.216 4.212 3.960 0.060 0.000 0.220 126 G C -0.238 174.736 174.900 0.122 0.000 0.841 126 G CA 0.498 45.652 45.100 0.089 0.000 0.973 126 G HN 0.947 9.327 8.290 0.150 0.000 0.743 127 G N -0.921 107.984 108.800 0.177 0.000 2.812 127 G HA2 -0.178 3.814 3.960 0.054 0.000 0.232 127 G HA3 -0.178 3.811 3.960 0.049 0.000 0.232 127 G C -2.618 172.295 174.900 0.021 0.000 2.283 127 G CA -0.043 45.111 45.100 0.091 0.000 0.929 127 G HN -0.229 8.204 8.290 0.238 0.000 0.471 128 Y N -0.936 119.397 120.300 0.056 0.000 2.512 128 Y HA 0.140 4.723 4.550 0.054 0.000 0.348 128 Y C -1.614 174.380 175.900 0.157 0.000 0.990 128 Y CA -0.527 57.638 58.100 0.107 0.000 1.033 128 Y CB 2.964 41.503 38.460 0.132 0.000 1.259 128 Y HN -0.602 7.818 8.280 0.232 0.000 0.461 129 M N 0.804 120.455 119.600 0.085 0.000 2.690 129 M HA 0.400 4.849 4.480 -0.051 0.000 0.302 129 M C -2.389 173.706 176.300 -0.343 0.000 1.234 129 M CA -0.860 54.368 55.300 -0.119 0.000 0.853 129 M CB 3.316 35.781 32.600 -0.225 0.000 1.748 129 M HN 0.501 8.793 8.290 0.004 0.000 0.469 130 L N -0.312 120.644 121.223 -0.445 0.000 2.431 130 L HA 0.667 4.747 4.340 -0.433 0.000 0.266 130 L C -1.446 175.340 176.870 -0.140 0.000 0.978 130 L CA -0.764 53.774 54.840 -0.504 0.000 0.822 130 L CB 3.133 44.646 42.059 -0.909 0.000 1.310 130 L HN 0.075 8.127 8.230 -0.295 0.000 0.409 131 G N 1.832 110.702 108.800 0.118 0.000 2.990 131 G HA2 0.295 4.560 3.960 0.343 0.000 0.208 131 G HA3 0.295 4.314 3.960 0.099 0.000 0.208 131 G C -1.326 173.627 174.900 0.088 0.000 1.334 131 G CA -1.823 43.383 45.100 0.176 0.000 1.024 131 G HN -0.036 8.383 8.290 0.215 0.000 0.574 132 S N 0.160 115.906 115.700 0.076 0.000 2.576 132 S HA -0.056 4.440 4.470 0.044 0.000 0.272 132 S C 0.151 174.781 174.600 0.051 0.000 1.352 132 S CA 0.821 59.051 58.200 0.050 0.000 1.021 132 S CB 0.821 64.044 63.200 0.040 0.000 0.887 132 S HN 0.065 8.427 8.310 0.086 0.000 0.542 133 A N 1.563 124.414 122.820 0.052 0.000 2.249 133 A HA 0.346 4.823 4.320 0.072 -0.114 0.281 133 A C -1.105 176.514 177.584 0.059 0.000 1.127 133 A CA -0.301 51.775 52.037 0.064 0.000 0.833 133 A CB 1.546 20.589 19.000 0.072 0.000 1.140 133 A HN 0.301 8.480 8.150 0.048 0.000 0.502 134 M N -5.224 114.419 119.600 0.070 0.000 3.008 134 M HA 0.403 4.913 4.480 0.051 0.000 0.271 134 M C -1.753 174.591 176.300 0.072 0.000 1.265 134 M CA -0.629 54.708 55.300 0.061 0.000 0.817 134 M CB 2.636 35.266 32.600 0.050 0.000 1.638 134 M HN -0.155 8.187 8.290 0.086 0.000 0.479 135 S N 0.057 115.792 115.700 0.058 0.000 2.624 135 S HA 0.034 4.545 4.470 0.069 0.000 0.263 135 S C 0.000 174.645 174.600 0.074 0.000 1.287 135 S CA 0.061 58.297 58.200 0.060 0.000 0.990 135 S CB 0.740 63.963 63.200 0.037 0.000 0.950 135 S HN 0.085 8.423 8.310 0.047 0.000 0.561 136 R N 1.858 122.407 120.500 0.082 0.000 2.590 136 R HA 0.033 4.460 4.340 0.146 0.000 0.274 136 R C -0.632 175.723 176.300 0.092 0.000 1.061 136 R CA -0.840 55.330 56.100 0.116 0.000 1.081 136 R CB -0.280 30.087 30.300 0.111 0.000 0.984 136 R HN 0.324 8.634 8.270 0.067 0.000 0.448 137 P HA -0.016 nan 4.420 nan 0.000 0.224 137 P C -0.526 176.803 177.300 0.049 0.000 1.157 137 P CA 0.181 63.313 63.100 0.054 0.000 0.799 137 P CB 0.510 32.228 31.700 0.030 0.000 0.809 138 I N -1.863 118.758 120.570 0.084 0.000 7.907 138 I HA -0.419 3.827 4.170 0.126 0.000 0.126 138 I C -1.038 175.093 176.117 0.023 0.000 1.799 138 I CA 0.640 61.983 61.300 0.071 0.000 2.135 138 I CB -1.768 36.267 38.000 0.058 0.000 3.645 138 I HN -0.471 7.830 8.210 0.151 0.000 0.198 139 I N 5.977 126.476 120.570 -0.118 0.000 2.378 139 I HA 0.224 4.344 4.170 -0.084 0.000 0.291 139 I C -0.388 175.461 176.117 -0.447 0.000 0.992 139 I CA -1.301 59.853 61.300 -0.243 0.000 1.154 139 I CB 1.406 39.186 38.000 -0.365 0.000 1.315 139 I HN 0.033 8.146 8.210 -0.161 0.000 0.448 140 H N 5.570 124.392 119.070 -0.412 0.000 2.603 140 H HA 0.167 4.554 4.556 -0.282 0.000 0.370 140 H C -0.288 174.838 175.328 -0.336 0.000 1.225 140 H CA 0.118 55.977 56.048 -0.314 0.000 1.410 140 H CB 0.690 30.387 29.762 -0.108 0.000 1.495 140 H HN 0.257 8.601 8.280 0.106 0.000 0.602 141 F N -1.661 118.348 119.950 0.099 0.000 2.767 141 F HA 0.149 4.697 4.527 0.035 0.000 0.329 141 F C 0.850 176.678 175.800 0.047 0.000 0.912 141 F CA 0.102 58.128 58.000 0.044 0.000 1.115 141 F CB 2.032 41.035 39.000 0.006 0.000 0.936 141 F HN 0.334 8.737 8.300 0.172 0.000 0.624 142 G N -1.500 107.448 108.800 0.247 0.000 2.192 142 G HA2 -0.253 3.789 3.960 0.137 0.000 0.193 142 G HA3 -0.253 3.792 3.960 0.142 0.000 0.193 142 G C -0.774 174.207 174.900 0.134 0.000 0.999 142 G CA -0.240 44.956 45.100 0.159 0.000 0.659 142 G HN 0.253 8.685 8.290 0.236 0.000 0.503 143 S N -0.960 114.833 115.700 0.155 0.000 2.548 143 S HA 0.280 4.825 4.470 0.125 0.000 0.276 143 S C -0.338 174.355 174.600 0.154 0.000 1.129 143 S CA -2.719 55.569 58.200 0.147 0.000 0.931 143 S CB 0.904 64.199 63.200 0.159 0.000 1.068 143 S HN -0.609 7.819 8.310 0.197 0.000 0.480 144 D N 7.835 128.316 120.400 0.135 0.000 2.219 144 D HA -0.229 4.459 4.640 0.079 0.000 0.205 144 D C 1.048 177.447 176.300 0.164 0.000 0.970 144 D CA 2.513 56.582 54.000 0.115 0.000 0.851 144 D CB -0.184 40.667 40.800 0.086 0.000 0.943 144 D HN 0.667 9.114 8.370 0.129 0.000 0.488 145 Y N 1.012 121.362 120.300 0.083 0.000 2.220 145 Y HA -0.360 4.244 4.550 0.090 0.000 0.291 145 Y C 1.337 177.339 175.900 0.171 0.000 1.129 145 Y CA 3.034 61.198 58.100 0.107 0.000 1.161 145 Y CB 0.487 39.004 38.460 0.095 0.000 0.997 145 Y HN -0.629 7.804 8.280 0.295 0.024 0.522 146 E N -1.123 119.175 120.200 0.163 0.000 2.031 146 E HA -0.502 3.829 4.350 -0.032 0.000 0.193 146 E C 1.878 178.569 176.600 0.151 0.000 0.994 146 E CA 3.345 59.782 56.400 0.062 0.000 0.800 146 E CB -0.280 29.434 29.700 0.024 0.000 0.752 146 E HN -0.528 7.916 8.360 0.255 0.069 0.447 147 D N -0.620 119.932 120.400 0.254 0.000 2.127 147 D HA -0.384 4.589 4.640 0.555 0.000 0.190 147 D C 1.904 178.324 176.300 0.199 0.000 1.000 147 D CA 3.429 57.611 54.000 0.304 0.000 0.839 147 D CB 0.132 41.006 40.800 0.124 0.000 0.955 147 D HN -0.048 8.344 8.370 0.217 0.109 0.446 148 R N -1.588 118.949 120.500 0.061 0.000 2.105 148 R HA -0.448 3.862 4.340 -0.050 0.000 0.239 148 R C 1.891 178.149 176.300 -0.071 0.000 1.135 148 R CA 3.181 59.262 56.100 -0.032 0.000 0.967 148 R CB -0.316 29.964 30.300 -0.033 0.000 0.861 148 R HN -0.271 7.924 8.270 0.062 0.112 0.442 149 Y N -0.640 119.518 120.300 -0.235 0.000 2.040 149 Y HA -0.512 3.836 4.550 -0.337 0.000 0.275 149 Y C 1.794 177.644 175.900 -0.083 0.000 1.171 149 Y CA 4.035 61.984 58.100 -0.251 0.000 1.123 149 Y CB -0.208 38.073 38.460 -0.298 0.000 0.963 149 Y HN 0.144 8.290 8.280 -0.060 0.099 0.493 150 Y N -3.195 117.169 120.300 0.107 0.000 2.220 150 Y HA -0.300 4.160 4.550 -0.150 0.000 0.291 150 Y C 1.929 177.688 175.900 -0.235 0.000 1.129 150 Y CA 2.141 60.146 58.100 -0.158 0.000 1.161 150 Y CB -0.119 38.197 38.460 -0.238 0.000 0.997 150 Y HN -0.856 7.697 8.280 0.455 0.000 0.522 151 R N -0.036 120.080 120.500 -0.641 0.000 2.117 151 R HA -0.404 3.277 4.340 -1.099 0.000 0.243 151 R C 2.838 178.903 176.300 -0.391 0.000 1.143 151 R CA 3.196 58.879 56.100 -0.695 0.000 0.968 151 R CB -0.498 29.567 30.300 -0.391 0.000 0.863 151 R HN -0.596 7.521 8.270 -0.256 0.000 0.444 152 E N -1.078 118.968 120.200 -0.258 0.000 2.118 152 E HA -0.209 4.051 4.350 -0.150 0.000 0.195 152 E C 1.169 177.687 176.600 -0.137 0.000 0.992 152 E CA 2.475 58.768 56.400 -0.177 0.000 0.804 152 E CB -0.350 29.241 29.700 -0.182 0.000 0.741 152 E HN 0.268 8.486 8.360 -0.231 0.004 0.458 153 N N -3.260 115.353 118.700 -0.145 0.000 2.200 153 N HA 0.270 5.021 4.740 0.019 0.000 0.224 153 N C 0.175 175.666 175.510 -0.032 0.000 1.179 153 N CA -0.304 52.732 53.050 -0.023 0.000 0.877 153 N CB 0.905 39.455 38.487 0.105 0.000 1.072 153 N HN -0.202 7.917 8.380 -0.210 0.135 0.519 154 M N -1.382 118.095 119.600 -0.204 0.000 2.562 154 M HA -0.156 4.124 4.480 -0.334 0.000 0.257 154 M C 0.227 176.575 176.300 0.079 0.000 1.099 154 M CA 3.284 58.431 55.300 -0.255 0.000 1.099 154 M CB -0.017 32.191 32.600 -0.652 0.000 1.427 154 M HN -0.948 7.186 8.290 -0.260 0.000 0.489 155 H N -1.325 117.739 119.070 -0.009 0.000 2.482 155 H HA -0.027 4.564 4.556 0.058 0.000 0.286 155 H C 1.174 176.578 175.328 0.126 0.000 1.017 155 H CA 2.055 58.135 56.048 0.053 0.000 1.322 155 H CB 0.552 30.328 29.762 0.023 0.000 1.426 155 H HN 0.171 8.456 8.280 0.122 0.069 0.546 156 R N -3.088 117.515 120.500 0.171 0.000 2.297 156 R HA -0.055 4.340 4.340 0.091 0.000 0.197 156 R C 0.299 176.760 176.300 0.269 0.000 0.943 156 R CA 0.344 56.555 56.100 0.186 0.000 1.038 156 R CB -0.330 30.099 30.300 0.214 0.000 0.957 156 R HN -0.583 7.704 8.270 0.204 0.104 0.484 157 Y N 2.594 122.918 120.300 0.040 0.000 2.335 157 Y HA -0.063 4.343 4.550 -0.241 0.000 0.348 157 Y C -0.988 174.766 175.900 -0.243 0.000 1.280 157 Y CA -1.397 56.636 58.100 -0.111 0.000 1.504 157 Y CB -0.241 38.267 38.460 0.080 0.000 1.366 157 Y HN -0.675 7.677 8.280 0.383 0.158 0.621 158 P HA 0.004 nan 4.420 nan 0.000 0.230 158 P C -1.460 175.880 177.300 0.066 0.000 1.791 158 P CA -0.509 62.496 63.100 -0.159 0.000 1.020 158 P CB -1.859 29.719 31.700 -0.203 0.000 1.977 159 N N -0.884 117.890 118.700 0.123 0.000 2.666 159 N HA -0.330 4.501 4.740 0.153 0.000 0.194 159 N C -0.967 174.617 175.510 0.125 0.000 1.220 159 N CA 1.103 54.238 53.050 0.142 0.000 0.928 159 N CB 0.746 39.324 38.487 0.151 0.000 0.997 159 N HN -0.110 8.272 8.380 0.120 0.071 0.447 160 Q N -4.846 115.036 119.800 0.136 0.000 2.315 160 Q HA 0.145 4.549 4.340 0.107 0.000 0.273 160 Q C -2.121 173.988 176.000 0.182 0.000 1.053 160 Q CA -1.272 54.610 55.803 0.131 0.000 0.817 160 Q CB 4.107 32.912 28.738 0.112 0.000 1.326 160 Q HN -0.669 7.542 8.270 0.148 0.149 0.423 161 V N -1.519 118.501 119.914 0.177 0.000 2.588 161 V HA 0.364 4.664 4.120 0.300 0.000 0.304 161 V C -2.446 173.845 176.094 0.328 0.000 1.042 161 V CA -2.024 60.425 62.300 0.248 0.000 0.877 161 V CB 1.725 33.653 31.823 0.175 0.000 0.996 161 V HN 0.296 8.569 8.190 0.138 0.000 0.425 162 Y N 6.822 127.261 120.300 0.232 0.000 2.336 162 Y HA 0.285 5.131 4.550 0.251 -0.146 0.335 162 Y C -0.545 175.542 175.900 0.311 0.000 1.046 162 Y CA 0.331 58.584 58.100 0.255 0.000 1.198 162 Y CB 0.601 39.179 38.460 0.196 0.000 1.182 162 Y HN 0.175 8.768 8.280 0.522 0.000 0.502 163 Y N 0.174 120.595 120.300 0.202 0.000 2.829 163 Y HA 0.356 4.915 4.550 0.015 0.000 0.322 163 Y C -2.712 173.218 175.900 0.050 0.000 1.357 163 Y CA -1.657 56.499 58.100 0.093 0.000 1.081 163 Y CB 1.856 40.422 38.460 0.177 0.000 1.339 163 Y HN 0.187 8.485 8.280 0.030 0.000 0.469 164 R N -0.440 120.034 120.500 -0.044 0.000 2.686 164 R HA 0.400 4.522 4.340 -0.364 0.000 0.286 164 R C -2.379 174.013 176.300 0.152 0.000 0.969 164 R CA -3.676 52.338 56.100 -0.143 0.000 0.898 164 R CB 2.404 32.626 30.300 -0.131 0.000 1.183 164 R HN 0.256 8.693 8.270 0.277 0.000 0.456 165 P HA 0.021 nan 4.420 nan 0.000 0.268 165 P C -0.859 176.520 177.300 0.132 0.000 1.208 165 P CA -0.386 62.811 63.100 0.162 0.000 0.777 165 P CB 0.565 32.300 31.700 0.059 0.000 0.875 166 M N 0.486 120.117 119.600 0.051 0.000 2.269 166 M HA -0.140 4.316 4.480 -0.039 0.000 0.350 166 M C -0.938 175.358 176.300 -0.006 0.000 1.429 166 M CA 1.494 56.763 55.300 -0.052 0.000 1.063 166 M CB -0.302 32.159 32.600 -0.231 0.000 1.841 166 M HN 0.205 8.513 8.290 0.030 0.000 0.455 167 D N 3.470 123.872 120.400 0.003 0.000 2.278 167 D HA -0.098 4.558 4.640 0.027 0.000 0.228 167 D C 1.200 177.532 176.300 0.053 0.000 1.364 167 D CA 0.866 54.884 54.000 0.030 0.000 1.345 167 D CB -0.965 39.860 40.800 0.042 0.000 1.961 167 D HN 0.131 8.494 8.370 -0.011 0.000 0.396 168 E N 0.822 121.074 120.200 0.086 0.000 2.058 168 E HA -0.274 4.166 4.350 0.149 0.000 0.194 168 E C -0.432 176.340 176.600 0.288 0.000 0.997 168 E CA 2.261 58.772 56.400 0.185 0.000 0.801 168 E CB 0.498 30.354 29.700 0.260 0.000 0.746 168 E HN 0.445 8.848 8.360 0.071 0.000 0.450 169 Y N -6.981 113.389 120.300 0.115 0.000 2.900 169 Y HA 0.260 4.851 4.550 0.069 0.000 0.318 169 Y C -2.028 173.956 175.900 0.140 0.000 1.457 169 Y CA -1.150 57.018 58.100 0.113 0.000 1.082 169 Y CB 1.066 39.599 38.460 0.122 0.000 1.419 169 Y HN -0.717 7.539 8.280 -0.039 0.000 0.459 170 S N -1.150 114.734 115.700 0.306 0.000 4.640 170 S HA 0.021 4.616 4.470 0.209 0.000 0.157 170 S C -0.801 173.991 174.600 0.320 0.000 0.963 170 S CA -0.378 57.965 58.200 0.238 0.000 1.235 170 S CB 1.682 64.950 63.200 0.113 0.000 1.848 170 S HN 0.058 8.641 8.310 0.456 0.000 0.751 171 N N 0.614 119.451 118.700 0.229 0.000 6.420 171 N HA -0.232 4.570 4.740 0.103 0.000 0.404 171 N C -0.484 175.046 175.510 0.034 0.000 0.965 171 N CA 0.908 54.041 53.050 0.139 0.000 1.925 171 N CB -0.285 38.305 38.487 0.171 0.000 0.731 171 N HN -0.063 8.428 8.380 0.185 0.000 0.511 172 Q N 0.094 119.894 119.800 -0.000 0.000 2.107 172 Q HA -0.005 4.281 4.340 -0.090 0.000 0.195 172 Q C 0.269 176.202 176.000 -0.111 0.000 0.964 172 Q CA 2.289 58.056 55.803 -0.062 0.000 0.833 172 Q CB 0.512 29.238 28.738 -0.020 0.000 0.910 172 Q HN 0.377 8.662 8.270 0.025 0.000 0.465 173 N N -4.532 114.153 118.700 -0.026 0.000 2.193 173 N HA 0.065 4.789 4.740 -0.026 0.000 0.210 173 N C 0.685 176.255 175.510 0.101 0.000 1.215 173 N CA 0.612 53.670 53.050 0.014 0.000 0.901 173 N CB 0.775 39.283 38.487 0.035 0.000 1.060 173 N HN -0.015 8.369 8.380 0.006 0.000 0.508 174 N N 1.665 120.438 118.700 0.123 0.000 2.171 174 N HA -0.193 4.632 4.740 0.142 0.000 0.184 174 N C 1.193 176.906 175.510 0.339 0.000 1.021 174 N CA 3.364 56.518 53.050 0.173 0.000 0.854 174 N CB 0.036 38.576 38.487 0.088 0.000 0.994 174 N HN -0.045 8.386 8.380 0.084 0.000 0.426 175 F N 1.496 121.599 119.950 0.254 0.000 2.126 175 F HA -0.244 4.574 4.527 0.485 0.000 0.299 175 F C 1.502 177.377 175.800 0.125 0.000 1.096 175 F CA 2.902 61.047 58.000 0.241 0.000 1.255 175 F CB -0.120 38.885 39.000 0.008 0.000 0.997 175 F HN -0.751 7.788 8.300 0.398 0.000 0.479 176 V N -1.152 118.964 119.914 0.336 0.000 2.252 176 V HA -0.642 3.620 4.120 0.236 0.000 0.249 176 V C 1.777 177.942 176.094 0.118 0.000 1.056 176 V CA 4.121 66.534 62.300 0.188 0.000 1.022 176 V CB -1.250 30.625 31.823 0.087 0.000 0.641 176 V HN -0.340 8.006 8.190 0.259 0.000 0.445 177 H N 0.309 119.407 119.070 0.047 0.000 2.353 177 H HA -0.510 4.052 4.556 0.009 0.000 0.298 177 H C 1.876 177.205 175.328 0.001 0.000 1.103 177 H CA 4.536 60.596 56.048 0.019 0.000 1.293 177 H CB 0.189 29.963 29.762 0.021 0.000 1.372 177 H HN -0.059 8.314 8.280 0.258 0.062 0.501 178 D N -1.349 119.157 120.400 0.177 0.000 2.077 178 D HA -0.271 4.442 4.640 0.122 0.000 0.196 178 D C 1.692 177.995 176.300 0.005 0.000 0.986 178 D CA 3.972 58.028 54.000 0.092 0.000 0.829 178 D CB 0.362 41.234 40.800 0.120 0.000 0.983 178 D HN -0.439 8.040 8.370 0.200 0.011 0.453 179 c N 0.820 119.352 118.600 -0.112 0.000 2.398 179 c HA -0.280 4.373 4.570 -0.017 -0.094 0.276 179 c C 2.539 176.640 174.090 0.019 0.000 1.222 179 c CA 3.322 59.606 56.329 -0.075 0.000 1.746 179 c CB -1.869 40.537 42.510 -0.173 0.000 2.039 179 c HN -0.004 8.102 8.230 -0.207 0.000 0.470 180 V N 1.274 121.188 119.914 -0.001 0.000 2.261 180 V HA -0.548 3.565 4.120 -0.011 0.000 0.246 180 V C 1.921 177.984 176.094 -0.052 0.000 1.047 180 V CA 5.140 67.422 62.300 -0.029 0.000 1.015 180 V CB -0.238 31.541 31.823 -0.074 0.000 0.642 180 V HN 0.687 8.766 8.190 -0.003 0.109 0.446 181 N N -0.429 118.245 118.700 -0.044 0.000 2.018 181 N HA -0.330 4.365 4.740 -0.076 0.000 0.196 181 N C 2.260 177.727 175.510 -0.071 0.000 1.043 181 N CA 3.325 56.346 53.050 -0.048 0.000 0.856 181 N CB -0.185 38.308 38.487 0.010 0.000 1.042 181 N HN -0.374 7.995 8.380 -0.019 0.000 0.423 182 I N -0.972 119.557 120.570 -0.068 0.000 2.202 182 I HA -0.366 3.691 4.170 -0.188 0.000 0.242 182 I C 1.790 177.835 176.117 -0.121 0.000 1.091 182 I CA 3.056 64.272 61.300 -0.140 0.000 1.368 182 I CB -0.397 37.497 38.000 -0.177 0.000 1.058 182 I HN -0.199 7.993 8.210 -0.030 0.000 0.410 183 T N 2.688 117.229 114.554 -0.022 0.000 2.684 183 T HA -0.389 3.984 4.350 0.037 0.000 0.267 183 T C 2.351 177.031 174.700 -0.034 0.000 1.036 183 T CA 5.473 67.591 62.100 0.030 0.000 1.148 183 T CB -0.366 68.569 68.868 0.112 0.000 0.863 183 T HN -0.093 8.156 8.240 0.015 0.000 0.436 184 I N 1.372 121.892 120.570 -0.085 0.000 2.142 184 I HA -0.580 3.473 4.170 -0.196 0.000 0.240 184 I C 1.330 177.374 176.117 -0.121 0.000 1.078 184 I CA 4.559 65.769 61.300 -0.151 0.000 1.343 184 I CB -0.299 37.590 38.000 -0.186 0.000 1.046 184 I HN 0.372 8.535 8.210 -0.078 0.000 0.405 185 K N -0.136 120.194 120.400 -0.116 0.000 2.000 185 K HA -0.519 3.746 4.320 -0.091 0.000 0.218 185 K C 2.131 178.667 176.600 -0.108 0.000 1.053 185 K CA 3.724 59.945 56.287 -0.109 0.000 0.946 185 K CB -0.420 32.005 32.500 -0.125 0.000 0.723 185 K HN -0.079 8.101 8.250 -0.116 0.000 0.446 186 Q N -2.581 117.124 119.800 -0.158 0.000 2.135 186 Q HA -0.340 3.889 4.340 -0.184 0.000 0.204 186 Q C 2.521 178.445 176.000 -0.127 0.000 0.981 186 Q CA 3.000 58.687 55.803 -0.194 0.000 0.856 186 Q CB -0.391 28.135 28.738 -0.353 0.000 0.902 186 Q HN 0.123 8.279 8.270 -0.190 0.000 0.425 187 H N 0.690 119.687 119.070 -0.121 0.000 2.270 187 H HA -0.325 4.216 4.556 -0.024 0.000 0.299 187 H C 2.474 177.810 175.328 0.015 0.000 1.077 187 H CA 4.847 60.862 56.048 -0.054 0.000 1.294 187 H CB 0.202 29.907 29.762 -0.095 0.000 1.371 187 H HN -0.324 7.958 8.280 0.021 0.011 0.491 188 T N 2.614 117.241 114.554 0.122 0.000 2.777 188 T HA -0.333 4.308 4.350 0.484 0.000 0.266 188 T C 1.935 176.716 174.700 0.135 0.000 1.040 188 T CA 5.286 67.504 62.100 0.196 0.000 1.141 188 T CB -0.450 68.430 68.868 0.020 0.000 0.868 188 T HN 0.252 8.515 8.240 0.039 0.000 0.444 189 V N 2.128 122.060 119.914 0.029 0.000 2.255 189 V HA -0.471 3.655 4.120 0.010 0.000 0.247 189 V C 1.861 177.949 176.094 -0.010 0.000 1.051 189 V CA 5.273 67.571 62.300 -0.004 0.000 1.018 189 V CB -0.650 31.144 31.823 -0.048 0.000 0.641 189 V HN 0.652 8.730 8.190 -0.008 0.107 0.445 190 T N 2.397 116.926 114.554 -0.042 0.000 2.746 190 T HA -0.245 4.071 4.350 -0.056 0.000 0.267 190 T C 1.967 176.646 174.700 -0.036 0.000 1.039 190 T CA 4.795 66.856 62.100 -0.065 0.000 1.142 190 T CB -0.603 68.188 68.868 -0.129 0.000 0.866 190 T HN -0.476 7.725 8.240 -0.064 0.000 0.444 191 T N 3.966 118.529 114.554 0.014 0.000 2.867 191 T HA -0.231 4.118 4.350 -0.002 0.000 0.268 191 T C 1.883 176.584 174.700 0.002 0.000 1.057 191 T CA 4.886 67.013 62.100 0.044 0.000 1.136 191 T CB -0.569 68.445 68.868 0.245 0.000 0.874 191 T HN 0.427 8.582 8.240 0.040 0.109 0.466 192 T N 3.802 118.377 114.554 0.034 0.000 2.821 192 T HA -0.234 4.108 4.350 -0.013 0.000 0.267 192 T C 2.158 176.852 174.700 -0.010 0.000 1.046 192 T CA 4.824 66.930 62.100 0.010 0.000 1.139 192 T CB -0.395 68.493 68.868 0.034 0.000 0.871 192 T HN 0.325 8.397 8.240 0.070 0.210 0.454 193 T N 4.715 119.261 114.554 -0.013 0.000 2.746 193 T HA -0.305 4.034 4.350 -0.017 0.000 0.267 193 T C 0.994 175.679 174.700 -0.024 0.000 1.039 193 T CA 3.378 65.467 62.100 -0.020 0.000 1.142 193 T CB -0.071 68.781 68.868 -0.025 0.000 0.866 193 T HN -0.124 8.027 8.240 -0.010 0.083 0.444 194 K N -0.680 119.703 120.400 -0.028 0.000 2.836 194 K HA 0.018 4.322 4.320 -0.027 0.000 0.236 194 K C 0.281 176.857 176.600 -0.041 0.000 1.015 194 K CA -0.351 55.917 56.287 -0.031 0.000 1.194 194 K CB -0.913 31.568 32.500 -0.030 0.000 1.002 194 K HN -0.140 8.025 8.250 -0.028 0.068 0.479 195 G N -2.543 106.233 108.800 -0.039 0.000 2.160 195 G HA2 -0.304 3.634 3.960 -0.037 0.000 0.251 195 G HA3 -0.304 3.637 3.960 -0.033 0.000 0.251 195 G C -0.234 174.626 174.900 -0.067 0.000 1.008 195 G CA 0.393 45.468 45.100 -0.042 0.000 0.724 195 G HN -0.392 7.693 8.290 -0.030 0.187 0.514 196 E N -0.177 119.960 120.200 -0.104 0.000 3.132 196 E HA 0.217 4.472 4.350 -0.159 0.000 0.241 196 E C -1.742 174.695 176.600 -0.270 0.000 1.196 196 E CA -1.828 54.452 56.400 -0.199 0.000 0.869 196 E CB 0.921 30.470 29.700 -0.251 0.000 1.387 196 E HN -0.231 8.035 8.360 -0.089 0.041 0.393 197 N N 3.567 122.189 118.700 -0.131 0.000 2.438 197 N HA -0.192 4.559 4.740 0.018 0.000 0.267 197 N C -0.338 175.163 175.510 -0.016 0.000 1.222 197 N CA 1.168 54.196 53.050 -0.037 0.000 0.930 197 N CB 0.120 38.609 38.487 0.004 0.000 1.083 197 N HN -0.097 8.229 8.380 -0.090 0.000 0.476 198 F N 3.219 123.191 119.950 0.036 0.000 2.399 198 F HA 0.006 4.578 4.527 0.075 0.000 0.342 198 F C 1.253 177.056 175.800 0.006 0.000 1.106 198 F CA 0.017 58.039 58.000 0.037 0.000 1.196 198 F CB 0.878 39.887 39.000 0.015 0.000 1.163 198 F HN 0.098 8.580 8.300 0.304 0.000 0.547 199 T N 1.088 115.761 114.554 0.199 0.000 2.732 199 T HA 0.016 4.406 4.350 0.066 0.000 0.287 199 T C 0.840 175.550 174.700 0.015 0.000 0.993 199 T CA -1.164 60.978 62.100 0.070 0.000 0.966 199 T CB 1.716 70.595 68.868 0.018 0.000 1.047 199 T HN 0.138 8.521 8.240 0.239 0.000 0.527 200 E N 0.247 120.434 120.200 -0.022 0.000 2.051 200 E HA -0.322 3.996 4.350 -0.053 0.000 0.192 200 E C 1.816 178.355 176.600 -0.101 0.000 0.991 200 E CA 3.827 60.194 56.400 -0.055 0.000 0.799 200 E CB -0.438 29.234 29.700 -0.047 0.000 0.748 200 E HN 0.640 8.990 8.360 -0.016 0.000 0.449 201 T N 0.610 115.088 114.554 -0.127 0.000 2.699 201 T HA -0.376 3.848 4.350 -0.210 0.000 0.268 201 T C 1.460 176.017 174.700 -0.238 0.000 1.036 201 T CA 4.841 66.816 62.100 -0.208 0.000 1.147 201 T CB -0.684 68.037 68.868 -0.246 0.000 0.862 201 T HN -0.102 8.076 8.240 -0.104 0.000 0.446 202 D N 1.750 122.045 120.400 -0.175 0.000 2.097 202 D HA -0.254 4.314 4.640 -0.120 0.000 0.195 202 D C 2.017 178.206 176.300 -0.185 0.000 0.989 202 D CA 3.825 57.761 54.000 -0.106 0.000 0.827 202 D CB 0.065 40.944 40.800 0.132 0.000 0.966 202 D HN -0.671 7.620 8.370 -0.132 0.000 0.456 203 V N -0.661 119.131 119.914 -0.203 0.000 2.392 203 V HA -0.508 3.407 4.120 -0.342 0.000 0.249 203 V C 2.228 178.204 176.094 -0.196 0.000 1.059 203 V CA 4.115 66.272 62.300 -0.237 0.000 1.051 203 V CB -0.697 31.025 31.823 -0.168 0.000 0.658 203 V HN -0.220 7.891 8.190 -0.132 0.000 0.455 204 K N -0.602 119.692 120.400 -0.176 0.000 2.147 204 K HA -0.241 3.995 4.320 -0.141 0.000 0.205 204 K C 2.951 179.446 176.600 -0.176 0.000 1.049 204 K CA 3.347 59.532 56.287 -0.170 0.000 0.936 204 K CB -0.280 32.111 32.500 -0.182 0.000 0.722 204 K HN 0.145 8.104 8.250 -0.172 0.187 0.446 205 M N -0.042 119.425 119.600 -0.221 0.000 2.123 205 M HA -0.383 3.973 4.480 -0.206 0.000 0.263 205 M C 2.135 178.469 176.300 0.057 0.000 1.069 205 M CA 4.032 59.245 55.300 -0.146 0.000 1.133 205 M CB 0.187 32.681 32.600 -0.177 0.000 1.356 205 M HN 0.095 8.121 8.290 -0.232 0.125 0.415 206 M N -1.932 117.664 119.600 -0.008 0.000 2.082 206 M HA -0.516 4.002 4.480 0.064 0.000 0.258 206 M C 2.049 178.292 176.300 -0.095 0.000 1.069 206 M CA 3.776 59.011 55.300 -0.108 0.000 1.102 206 M CB -1.621 30.696 32.600 -0.471 0.000 1.336 206 M HN 0.322 8.557 8.290 -0.092 0.000 0.404 207 E N -0.122 120.007 120.200 -0.119 0.000 2.171 207 E HA -0.408 3.867 4.350 -0.125 0.000 0.197 207 E C 2.757 179.323 176.600 -0.058 0.000 0.997 207 E CA 3.042 59.374 56.400 -0.112 0.000 0.810 207 E CB -0.486 29.127 29.700 -0.146 0.000 0.738 207 E HN 0.406 8.561 8.360 -0.154 0.113 0.467 208 R N -1.087 119.419 120.500 0.011 0.000 2.061 208 R HA -0.263 4.087 4.340 0.016 0.000 0.230 208 R C 2.220 178.515 176.300 -0.009 0.000 1.140 208 R CA 2.917 59.041 56.100 0.041 0.000 0.940 208 R CB -0.329 30.084 30.300 0.188 0.000 0.839 208 R HN -0.568 7.719 8.270 0.037 0.005 0.429 209 V N 0.104 120.006 119.914 -0.020 0.000 2.358 209 V HA -0.328 3.765 4.120 -0.045 0.000 0.246 209 V C 1.270 177.372 176.094 0.014 0.000 1.047 209 V CA 3.150 65.434 62.300 -0.027 0.000 1.035 209 V CB -0.313 31.475 31.823 -0.059 0.000 0.658 209 V HN -0.505 7.688 8.190 0.005 0.000 0.452 210 V N -2.004 117.912 119.914 0.004 0.000 2.515 210 V HA -0.424 3.718 4.120 0.036 0.000 0.250 210 V C 2.108 178.209 176.094 0.011 0.000 1.058 210 V CA 3.664 65.969 62.300 0.008 0.000 1.064 210 V CB -1.607 30.199 31.823 -0.028 0.000 0.675 210 V HN 0.600 8.671 8.190 -0.015 0.111 0.461 211 E N 0.746 120.941 120.200 -0.009 0.000 2.012 211 E HA -0.523 3.831 4.350 0.006 0.000 0.197 211 E C 2.508 179.114 176.600 0.011 0.000 1.007 211 E CA 4.010 60.408 56.400 -0.004 0.000 0.816 211 E CB -0.438 29.249 29.700 -0.021 0.000 0.762 211 E HN -0.688 7.549 8.360 -0.023 0.110 0.451 212 Q N -1.619 118.184 119.800 0.005 0.000 2.152 212 Q HA -0.337 4.006 4.340 0.004 0.000 0.206 212 Q C 2.899 178.915 176.000 0.026 0.000 0.985 212 Q CA 3.357 59.165 55.803 0.010 0.000 0.863 212 Q CB -0.036 28.704 28.738 0.002 0.000 0.904 212 Q HN -0.592 7.675 8.270 -0.005 0.000 0.422 213 M N -0.260 119.363 119.600 0.038 0.000 2.156 213 M HA -0.260 4.247 4.480 0.046 0.000 0.264 213 M C 2.399 178.733 176.300 0.056 0.000 1.067 213 M CA 4.269 59.600 55.300 0.050 0.000 1.131 213 M CB 0.233 32.873 32.600 0.066 0.000 1.368 213 M HN -0.151 8.148 8.290 0.035 0.013 0.416 214 c N 0.081 118.725 118.600 0.075 0.000 2.435 214 c HA -0.224 4.426 4.570 0.133 0.000 0.279 214 c C 2.434 176.605 174.090 0.136 0.000 1.321 214 c CA 4.147 60.554 56.329 0.130 0.000 1.752 214 c CB -2.154 40.447 42.510 0.153 0.000 1.959 214 c HN 0.588 8.666 8.230 0.062 0.189 0.500 215 I N 1.529 122.139 120.570 0.066 0.000 2.118 215 I HA -0.548 3.627 4.170 0.008 0.000 0.241 215 I C 1.842 178.003 176.117 0.074 0.000 1.070 215 I CA 4.837 66.163 61.300 0.043 0.000 1.327 215 I CB -0.331 37.674 38.000 0.008 0.000 1.034 215 I HN 0.796 8.928 8.210 0.046 0.106 0.405 216 T N 1.296 115.875 114.554 0.040 0.000 2.746 216 T HA -0.411 3.950 4.350 0.018 0.000 0.267 216 T C 2.471 177.161 174.700 -0.017 0.000 1.039 216 T CA 5.011 67.121 62.100 0.017 0.000 1.142 216 T CB -0.508 68.369 68.868 0.015 0.000 0.866 216 T HN -0.213 8.050 8.240 0.037 0.000 0.444 217 Q N 0.669 120.444 119.800 -0.043 0.000 2.123 217 Q HA -0.225 4.003 4.340 -0.186 0.000 0.199 217 Q C 2.105 177.942 176.000 -0.271 0.000 0.966 217 Q CA 3.013 58.698 55.803 -0.197 0.000 0.845 217 Q CB 0.096 28.662 28.738 -0.287 0.000 0.907 217 Q HN -0.046 8.224 8.270 -0.000 0.000 0.439 218 Y N 1.401 121.537 120.300 -0.273 0.000 2.097 218 Y HA -0.490 3.708 4.550 -0.586 0.000 0.282 218 Y C 2.003 177.713 175.900 -0.316 0.000 1.152 218 Y CA 3.567 61.412 58.100 -0.426 0.000 1.136 218 Y CB 0.013 38.202 38.460 -0.453 0.000 0.975 218 Y HN 0.349 8.584 8.280 0.111 0.112 0.498 219 E N -1.652 118.508 120.200 -0.067 0.000 2.077 219 E HA -0.331 3.905 4.350 -0.190 0.000 0.193 219 E C 2.769 179.289 176.600 -0.133 0.000 0.989 219 E CA 2.823 59.158 56.400 -0.107 0.000 0.800 219 E CB -0.462 29.241 29.700 0.006 0.000 0.746 219 E HN 0.101 8.529 8.360 0.114 0.000 0.452 220 R N -3.542 116.891 120.500 -0.112 0.000 2.303 220 R HA -0.252 4.057 4.340 -0.052 0.000 0.225 220 R C 2.015 178.265 176.300 -0.083 0.000 1.114 220 R CA 2.756 58.807 56.100 -0.082 0.000 1.007 220 R CB -0.202 30.053 30.300 -0.074 0.000 0.861 220 R HN -0.054 8.077 8.270 -0.105 0.075 0.471 221 E N -2.326 117.789 120.200 -0.143 0.000 2.290 221 E HA 0.063 4.392 4.350 -0.034 0.000 0.197 221 E C 1.136 177.664 176.600 -0.121 0.000 0.948 221 E CA 1.015 57.353 56.400 -0.104 0.000 0.895 221 E CB 0.793 30.436 29.700 -0.095 0.000 0.865 221 E HN -0.612 7.423 8.360 -0.223 0.191 0.486 222 S N 1.113 116.666 115.700 -0.244 0.000 2.399 222 S HA -0.292 4.048 4.470 -0.215 0.000 0.231 222 S C 2.039 176.635 174.600 -0.006 0.000 1.022 222 S CA 2.842 60.916 58.200 -0.209 0.000 0.983 222 S CB -0.036 62.944 63.200 -0.368 0.000 0.803 222 S HN -0.371 7.634 8.310 -0.339 0.101 0.480 223 Q N 0.495 120.287 119.800 -0.015 0.000 2.020 223 Q HA -0.293 4.080 4.340 0.055 0.000 0.202 223 Q C 2.351 178.394 176.000 0.072 0.000 0.982 223 Q CA 2.651 58.474 55.803 0.034 0.000 0.838 223 Q CB -0.631 28.110 28.738 0.005 0.000 0.899 223 Q HN 0.032 8.252 8.270 -0.065 0.011 0.423 224 A N -0.693 122.153 122.820 0.043 0.000 2.019 224 A HA -0.226 4.108 4.320 0.024 0.000 0.219 224 A C 2.009 179.617 177.584 0.040 0.000 1.164 224 A CA 2.417 54.474 52.037 0.034 0.000 0.644 224 A CB -1.100 17.911 19.000 0.018 0.000 0.805 224 A HN -0.132 7.953 8.150 0.016 0.074 0.449 225 Y N -0.633 119.647 120.300 -0.034 0.000 2.128 225 Y HA -0.442 4.075 4.550 -0.055 0.000 0.284 225 Y C 1.069 176.956 175.900 -0.021 0.000 1.154 225 Y CA 3.829 61.906 58.100 -0.039 0.000 1.149 225 Y CB 0.051 38.476 38.460 -0.058 0.000 0.976 225 Y HN -0.242 8.027 8.280 0.164 0.108 0.505 226 Y N -1.401 118.901 120.300 0.004 0.000 2.337 226 Y HA -0.274 4.188 4.550 -0.148 0.000 0.293 226 Y C 1.354 177.200 175.900 -0.090 0.000 1.123 226 Y CA 1.750 59.816 58.100 -0.057 0.000 1.201 226 Y CB 0.270 38.752 38.460 0.037 0.000 1.011 226 Y HN -0.565 7.907 8.280 0.319 0.000 0.545 227 Q N -0.599 119.235 119.800 0.056 0.000 2.181 227 Q HA -0.238 4.140 4.340 0.063 0.000 0.205 227 Q C 0.453 176.405 176.000 -0.081 0.000 0.980 227 Q CA 1.770 57.580 55.803 0.012 0.000 0.862 227 Q CB 0.156 28.904 28.738 0.017 0.000 0.905 227 Q HN -0.416 7.842 8.270 0.102 0.074 0.429 228 R N 0.000 120.406 120.500 -0.157 0.000 2.786 228 R HA 0.000 4.263 4.340 -0.128 0.000 0.208 228 R CA 0.000 55.988 56.100 -0.187 0.000 0.921 228 R CB 0.000 30.149 30.300 -0.251 0.000 0.687 228 R HN 0.000 8.155 8.270 -0.166 0.016 0.535