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 2joh_1_A DATA FIRST_RESID 124 DATA SEQUENCE LGGYMLGSAM SRPLIHFGND YEDRYYRENM YRYPNQVYYR PVDQYSNQNN DATA SEQUENCE FVHDcVNITV KQHTVTTTTK GENFTETDIK IMERVVEQMc ITQYQQESQA DATA SEQUENCE AYQRA 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 124 L HA 0.000 4.073 4.340 -0.444 0.000 0.249 124 L C 0.000 176.828 176.870 -0.069 0.000 1.165 124 L CA 0.000 54.593 54.840 -0.412 0.000 0.813 124 L CB 0.000 41.734 42.059 -0.542 0.000 0.961 125 G N 0.940 109.709 108.800 -0.052 0.000 2.402 125 G HA2 -0.135 3.836 3.960 0.019 0.000 0.216 125 G HA3 -0.135 3.829 3.960 0.006 0.000 0.216 125 G C 0.432 175.401 174.900 0.115 0.000 1.162 125 G CA 1.233 46.349 45.100 0.028 0.000 0.777 125 G HN 0.009 8.227 8.290 -0.121 0.000 0.539 126 G N -1.485 107.439 108.800 0.206 0.000 3.496 126 G HA2 0.031 4.067 3.960 0.125 0.000 0.273 126 G HA3 0.031 4.109 3.960 0.197 0.000 0.273 126 G C -1.526 173.555 174.900 0.303 0.000 1.279 126 G CA -0.530 44.701 45.100 0.220 0.000 1.041 126 G HN -0.204 8.209 8.290 0.205 0.000 0.539 127 Y N 0.239 120.555 120.300 0.028 0.000 2.402 127 Y HA 0.147 4.770 4.550 0.018 -0.062 0.325 127 Y C -1.299 174.624 175.900 0.037 0.000 1.009 127 Y CA -2.337 55.792 58.100 0.047 0.000 1.278 127 Y CB 1.017 39.551 38.460 0.122 0.000 1.105 127 Y HN -0.810 7.493 8.280 0.341 0.182 0.476 128 M N 0.983 120.579 119.600 -0.007 0.000 2.336 128 M HA -0.142 4.328 4.480 -0.015 0.000 0.371 128 M C -0.376 175.866 176.300 -0.097 0.000 1.542 128 M CA 0.424 55.663 55.300 -0.103 0.000 0.959 128 M CB 0.157 32.593 32.600 -0.273 0.000 2.033 128 M HN 0.155 8.389 8.290 -0.093 0.000 0.472 129 L N 5.653 126.880 121.223 0.006 0.000 2.534 129 L HA -0.006 4.324 4.340 -0.238 -0.133 0.271 129 L C 0.986 177.820 176.870 -0.060 0.000 1.178 129 L CA -0.015 54.751 54.840 -0.124 0.000 0.907 129 L CB 0.786 42.754 42.059 -0.153 0.000 1.164 129 L HN 0.328 8.591 8.230 0.055 0.000 0.482 130 G N 6.970 115.848 108.800 0.130 0.000 2.734 130 G HA2 -0.107 4.124 3.960 0.451 0.000 0.287 130 G HA3 -0.107 4.166 3.960 0.521 0.000 0.287 130 G C -0.102 174.841 174.900 0.072 0.000 0.728 130 G CA -0.174 45.144 45.100 0.364 0.000 1.999 130 G HN 1.015 9.260 8.290 0.125 0.121 0.535 131 S N 6.446 122.166 115.700 0.034 0.000 3.357 131 S HA -0.457 3.999 4.470 -0.023 0.000 0.355 131 S C -0.146 174.450 174.600 -0.007 0.000 0.712 131 S CA 1.439 59.639 58.200 0.000 0.000 2.083 131 S CB -0.512 62.695 63.200 0.013 0.000 1.143 131 S HN 0.128 8.420 8.310 0.039 0.041 0.628 132 A N 0.673 123.472 122.820 -0.035 0.000 2.715 132 A HA -0.436 3.964 4.320 -0.063 -0.118 0.301 132 A C 0.238 177.800 177.584 -0.038 0.000 1.515 132 A CA 0.664 52.675 52.037 -0.044 0.000 0.816 132 A CB -1.251 17.728 19.000 -0.035 0.000 1.004 132 A HN 0.436 8.552 8.150 -0.058 0.000 0.483 133 M N -4.573 115.011 119.600 -0.026 0.000 7.319 133 M HA -0.523 3.945 4.480 -0.020 0.000 0.087 133 M C 0.419 176.706 176.300 -0.021 0.000 0.480 133 M CA 2.790 58.072 55.300 -0.030 0.000 1.311 133 M CB -0.752 31.813 32.600 -0.058 0.000 0.421 133 M HN 0.264 8.360 8.290 -0.015 0.186 0.222 134 S N -0.529 115.154 115.700 -0.028 0.000 2.602 134 S HA 0.213 4.677 4.470 -0.009 0.000 0.240 134 S C -0.568 174.021 174.600 -0.018 0.000 0.992 134 S CA -0.371 57.819 58.200 -0.016 0.000 0.971 134 S CB 1.707 64.902 63.200 -0.009 0.000 0.855 134 S HN 0.062 8.349 8.310 -0.039 0.000 0.481 135 R N -1.118 119.359 120.500 -0.037 0.000 3.358 135 R HA -0.286 4.011 4.340 -0.072 0.000 0.248 135 R C -1.671 174.617 176.300 -0.020 0.000 0.981 135 R CA 0.202 56.273 56.100 -0.047 0.000 0.662 135 R CB -3.822 26.446 30.300 -0.052 0.000 1.037 135 R HN -0.602 7.551 8.270 -0.045 0.090 0.460 136 P HA -0.277 4.153 4.420 0.017 0.000 0.222 136 P C -0.058 177.271 177.300 0.049 0.000 1.155 136 P CA 0.924 64.024 63.100 0.000 0.000 0.890 136 P CB 0.177 31.851 31.700 -0.043 0.000 0.790 137 L N -5.885 115.363 121.223 0.043 0.000 3.721 137 L HA -0.375 4.072 4.340 0.180 0.000 0.625 137 L C 1.124 178.112 176.870 0.197 0.000 1.186 137 L CA -0.426 54.513 54.840 0.165 0.000 0.961 137 L CB -1.644 40.532 42.059 0.196 0.000 1.418 137 L HN -0.056 8.143 8.230 -0.011 0.024 0.838 138 I N -0.936 119.656 120.570 0.037 0.000 2.399 138 I HA -0.473 3.519 4.170 -0.297 0.000 0.254 138 I C 1.517 177.385 176.117 -0.414 0.000 1.146 138 I CA 2.423 63.620 61.300 -0.171 0.000 1.412 138 I CB -1.522 36.388 38.000 -0.151 0.000 1.076 138 I HN 0.524 8.691 8.210 -0.072 0.000 0.432 139 H N -7.316 112.072 119.070 0.530 0.000 4.985 139 H HA -0.435 4.261 4.556 0.233 0.000 0.108 139 H C 0.533 176.110 175.328 0.415 0.000 0.632 139 H CA 1.879 58.128 56.048 0.336 0.000 1.194 139 H CB -2.091 27.778 29.762 0.178 0.000 0.712 139 H HN 0.159 8.812 8.280 0.704 0.049 0.551 140 F N 0.435 120.483 119.950 0.163 0.000 2.594 140 F HA -0.385 4.220 4.527 0.131 0.000 0.577 140 F C -0.883 174.998 175.800 0.136 0.000 0.509 140 F CA 2.167 60.277 58.000 0.183 0.000 0.935 140 F CB -0.573 38.593 39.000 0.276 0.000 1.720 140 F HN 0.457 8.612 8.300 0.036 0.166 0.260 141 G N -2.486 106.380 108.800 0.111 0.000 2.184 141 G HA2 -0.348 3.665 3.960 0.088 0.000 0.206 141 G HA3 -0.348 3.492 3.960 -0.200 0.000 0.206 141 G C -1.481 173.497 174.900 0.131 0.000 0.995 141 G CA -0.268 44.838 45.100 0.010 0.000 0.651 141 G HN -0.470 7.873 8.290 0.313 0.134 0.511 142 N N 2.028 120.934 118.700 0.343 0.000 2.524 142 N HA 0.323 5.198 4.740 0.225 0.000 0.261 142 N C -0.539 175.116 175.510 0.242 0.000 0.998 142 N CA -1.692 51.556 53.050 0.329 0.000 0.915 142 N CB 1.113 39.882 38.487 0.470 0.000 1.187 142 N HN -0.375 8.219 8.380 0.472 0.069 0.507 143 D N 8.315 128.818 120.400 0.171 0.000 2.265 143 D HA -0.355 4.354 4.640 0.115 0.000 0.208 143 D C 1.069 177.430 176.300 0.102 0.000 0.977 143 D CA 3.109 57.180 54.000 0.119 0.000 0.871 143 D CB -0.711 40.139 40.800 0.085 0.000 0.925 143 D HN 0.614 9.075 8.370 0.151 0.000 0.485 144 Y N 1.112 121.415 120.300 0.004 0.000 2.145 144 Y HA -0.412 4.122 4.550 -0.027 0.000 0.286 144 Y C 1.610 177.458 175.900 -0.087 0.000 1.145 144 Y CA 3.840 61.916 58.100 -0.040 0.000 1.148 144 Y CB 0.250 38.675 38.460 -0.059 0.000 0.981 144 Y HN -0.385 8.270 8.280 0.261 -0.217 0.507 145 E N -2.039 118.226 120.200 0.108 0.000 2.230 145 E HA -0.297 3.983 4.350 -0.117 0.000 0.192 145 E C 1.683 177.898 176.600 -0.641 0.000 0.987 145 E CA 1.929 58.177 56.400 -0.253 0.000 0.841 145 E CB 0.024 29.533 29.700 -0.320 0.000 0.783 145 E HN -0.385 8.000 8.360 0.208 0.100 0.481 146 D N 1.126 121.411 120.400 -0.192 0.000 2.116 146 D HA -0.379 4.285 4.640 0.039 0.000 0.193 146 D C 1.847 178.118 176.300 -0.047 0.000 0.998 146 D CA 3.939 57.924 54.000 -0.025 0.000 0.836 146 D CB 0.169 41.049 40.800 0.134 0.000 0.951 146 D HN 0.735 8.906 8.370 -0.001 0.198 0.449 147 R N -1.347 119.119 120.500 -0.057 0.000 2.115 147 R HA -0.268 4.073 4.340 0.001 0.000 0.230 147 R C 1.917 178.202 176.300 -0.025 0.000 1.111 147 R CA 2.693 58.771 56.100 -0.037 0.000 0.976 147 R CB -0.359 29.897 30.300 -0.073 0.000 0.870 147 R HN -0.036 8.081 8.270 -0.051 0.122 0.445 148 Y N -0.835 119.298 120.300 -0.278 0.000 2.457 148 Y HA -0.214 4.430 4.550 -0.145 -0.180 0.292 148 Y C -0.051 175.854 175.900 0.008 0.000 1.125 148 Y CA 2.095 60.077 58.100 -0.197 0.000 1.254 148 Y CB -0.002 38.317 38.460 -0.236 0.000 1.012 148 Y HN -0.721 7.349 8.280 -0.146 0.121 0.555 149 Y N -5.277 115.047 120.300 0.040 0.000 2.347 149 Y HA -0.125 4.540 4.550 -0.109 -0.180 0.294 149 Y C 1.717 177.582 175.900 -0.059 0.000 1.117 149 Y CA 0.173 58.250 58.100 -0.038 0.000 1.184 149 Y CB -0.021 38.454 38.460 0.024 0.000 1.047 149 Y HN -0.246 7.820 8.280 -0.319 0.023 0.546 150 R N -1.473 119.101 120.500 0.124 0.000 2.193 150 R HA -0.278 4.090 4.340 0.047 0.000 0.229 150 R C 1.229 177.572 176.300 0.071 0.000 1.110 150 R CA 2.818 58.960 56.100 0.070 0.000 0.988 150 R CB -0.337 30.006 30.300 0.071 0.000 0.871 150 R HN -0.404 7.855 8.270 0.106 0.075 0.458 151 E N -1.633 118.597 120.200 0.049 0.000 2.307 151 E HA -0.133 4.300 4.350 0.138 0.000 0.195 151 E C 0.182 176.789 176.600 0.012 0.000 0.975 151 E CA 1.011 57.447 56.400 0.060 0.000 0.878 151 E CB 0.163 29.878 29.700 0.025 0.000 0.845 151 E HN 0.002 8.286 8.360 0.026 0.092 0.488 152 N N -4.506 114.126 118.700 -0.112 0.000 2.280 152 N HA -0.018 4.516 4.740 -0.343 0.000 0.192 152 N C 0.910 176.249 175.510 -0.285 0.000 1.109 152 N CA 0.400 53.276 53.050 -0.290 0.000 0.855 152 N CB -0.578 37.706 38.487 -0.338 0.000 0.974 152 N HN -0.894 7.243 8.380 -0.063 0.205 0.482 153 M N 0.608 120.065 119.600 -0.239 0.000 2.700 153 M HA -0.212 4.096 4.480 -0.288 0.000 0.249 153 M C -0.136 175.802 176.300 -0.603 0.000 1.082 153 M CA 1.115 56.172 55.300 -0.406 0.000 1.077 153 M CB -0.730 31.609 32.600 -0.434 0.000 1.477 153 M HN -0.175 7.961 8.290 -0.147 0.066 0.529 154 Y N -4.485 115.677 120.300 -0.229 0.000 2.607 154 Y HA 0.060 4.528 4.550 -0.137 0.000 0.266 154 Y C -0.592 175.088 175.900 -0.368 0.000 1.178 154 Y CA 0.069 58.046 58.100 -0.206 0.000 1.226 154 Y CB -0.698 37.684 38.460 -0.130 0.000 1.144 154 Y HN -0.372 7.734 8.280 -0.119 0.102 0.528 155 R N -3.168 117.004 120.500 -0.545 0.000 3.359 155 R HA 0.153 3.821 4.340 -1.121 0.000 0.098 155 R C -1.494 174.361 176.300 -0.742 0.000 0.779 155 R CA 0.480 56.072 56.100 -0.846 0.000 1.967 155 R CB 1.537 31.390 30.300 -0.745 0.000 1.617 155 R HN -0.204 7.599 8.270 -0.500 0.166 0.469 156 Y N 1.115 121.238 120.300 -0.294 0.000 2.783 156 Y HA 0.677 5.113 4.550 -0.189 0.000 0.382 156 Y C -2.024 173.742 175.900 -0.224 0.000 1.076 156 Y CA -3.847 54.124 58.100 -0.215 0.000 1.530 156 Y CB -1.651 36.717 38.460 -0.153 0.000 1.546 156 Y HN 0.230 7.931 8.280 -0.785 0.107 0.537 157 P HA 0.252 4.574 4.420 -0.264 -0.061 0.338 157 P C -1.191 176.015 177.300 -0.157 0.000 1.273 157 P CA -1.596 61.366 63.100 -0.231 0.000 0.778 157 P CB 2.447 33.953 31.700 -0.322 0.000 1.452 158 N N -4.425 114.167 118.700 -0.180 0.000 2.295 158 N HA -0.096 4.576 4.740 -0.114 0.000 0.221 158 N C -1.273 174.178 175.510 -0.098 0.000 1.129 158 N CA -0.276 52.694 53.050 -0.134 0.000 0.836 158 N CB 0.409 38.804 38.487 -0.154 0.000 1.040 158 N HN -0.281 7.952 8.380 -0.245 0.000 0.494 159 Q N -5.108 114.647 119.800 -0.075 0.000 2.421 159 Q HA 0.403 4.690 4.340 -0.089 0.000 0.280 159 Q C -1.739 174.220 176.000 -0.069 0.000 1.085 159 Q CA -1.768 53.987 55.803 -0.081 0.000 0.807 159 Q CB 4.481 33.167 28.738 -0.086 0.000 1.405 159 Q HN -0.688 7.440 8.270 -0.069 0.100 0.419 160 V N -5.822 113.998 119.914 -0.156 0.000 3.181 160 V HA 0.807 4.967 4.120 0.066 0.000 0.308 160 V C -1.745 174.236 176.094 -0.188 0.000 1.214 160 V CA -3.475 58.790 62.300 -0.059 0.000 1.053 160 V CB 3.825 35.664 31.823 0.028 0.000 1.069 160 V HN -0.203 7.878 8.190 -0.182 0.000 0.441 161 Y N -1.622 118.854 120.300 0.293 0.000 2.409 161 Y HA 0.404 5.307 4.550 0.358 -0.139 0.343 161 Y C -0.997 175.278 175.900 0.625 0.000 0.973 161 Y CA -1.360 56.965 58.100 0.376 0.000 1.064 161 Y CB 2.761 41.341 38.460 0.199 0.000 1.207 161 Y HN -0.361 8.194 8.280 0.457 0.000 0.452 162 Y N -3.069 117.486 120.300 0.426 0.000 2.779 162 Y HA 0.394 5.123 4.550 0.298 0.000 0.340 162 Y C -2.743 173.171 175.900 0.023 0.000 1.252 162 Y CA -2.340 55.907 58.100 0.245 0.000 1.072 162 Y CB 1.638 40.213 38.460 0.191 0.000 1.343 162 Y HN 0.345 8.854 8.280 0.382 0.000 0.450 163 R N -0.359 120.036 120.500 -0.175 0.000 2.691 163 R HA 0.382 4.532 4.340 -0.316 0.000 0.259 163 R C -2.232 173.928 176.300 -0.233 0.000 1.048 163 R CA -3.457 52.487 56.100 -0.259 0.000 1.086 163 R CB 2.091 32.279 30.300 -0.187 0.000 1.166 163 R HN 0.111 8.462 8.270 0.134 0.000 0.526 164 P HA 0.078 4.396 4.420 -0.170 0.000 0.288 164 P C -1.894 175.386 177.300 -0.033 0.000 1.363 164 P CA -0.612 62.410 63.100 -0.131 0.000 0.837 164 P CB 0.078 31.717 31.700 -0.101 0.000 0.981 165 V N 4.859 124.775 119.914 0.005 0.000 2.350 165 V HA 0.084 4.223 4.120 0.031 0.000 0.276 165 V C -0.902 175.240 176.094 0.080 0.000 1.028 165 V CA -2.042 60.252 62.300 -0.010 0.000 0.860 165 V CB 2.232 33.937 31.823 -0.196 0.000 0.990 165 V HN -0.241 8.008 8.190 0.098 0.000 0.453 166 D N 10.278 130.744 120.400 0.111 0.000 2.982 166 D HA -0.090 4.593 4.640 0.072 0.000 0.238 166 D C -0.351 175.968 176.300 0.031 0.000 1.168 166 D CA -0.811 53.228 54.000 0.066 0.000 0.947 166 D CB -1.518 39.313 40.800 0.051 0.000 1.147 166 D HN 0.649 9.118 8.370 0.164 0.000 0.450 167 Q N -3.304 116.520 119.800 0.039 0.000 2.217 167 Q HA -0.516 3.844 4.340 0.033 0.000 0.170 167 Q C -0.356 175.728 176.000 0.139 0.000 0.597 167 Q CA 1.849 57.659 55.803 0.012 0.000 1.426 167 Q CB -2.193 26.453 28.738 -0.153 0.000 1.504 167 Q HN 0.315 8.466 8.270 0.054 0.151 0.860 168 Y N -1.260 118.993 120.300 -0.077 0.000 3.944 168 Y HA -0.392 4.119 4.550 -0.066 0.000 0.212 168 Y C -0.739 175.182 175.900 0.034 0.000 1.107 168 Y CA 1.249 59.307 58.100 -0.069 0.000 1.562 168 Y CB -1.903 36.423 38.460 -0.223 0.000 1.480 168 Y HN 0.421 8.622 8.280 0.120 0.152 0.619 169 S N -5.555 110.238 115.700 0.155 0.000 3.179 169 S HA -0.543 4.350 4.470 0.229 -0.285 0.318 169 S C 0.163 174.991 174.600 0.379 0.000 1.261 169 S CA 1.474 59.811 58.200 0.229 0.000 1.003 169 S CB -1.161 62.103 63.200 0.107 0.000 1.094 169 S HN 0.366 8.763 8.310 0.076 -0.041 0.661 170 N N -0.614 118.337 118.700 0.419 0.000 3.866 170 N HA -0.017 4.651 4.740 -0.121 0.000 0.151 170 N C -1.242 174.388 175.510 0.200 0.000 1.455 170 N CA 0.727 53.888 53.050 0.184 0.000 1.007 170 N CB 0.585 39.134 38.487 0.103 0.000 1.739 170 N HN -0.334 8.092 8.380 0.409 0.199 0.709 171 Q N 2.972 122.973 119.800 0.334 0.000 2.245 171 Q HA -0.225 4.126 4.340 0.019 0.000 0.201 171 Q C 0.653 176.728 176.000 0.125 0.000 0.955 171 Q CA 2.299 58.203 55.803 0.168 0.000 0.870 171 Q CB 0.084 28.935 28.738 0.188 0.000 0.945 171 Q HN -0.105 8.704 8.270 0.899 0.000 0.461 172 N N -0.612 118.072 118.700 -0.027 0.000 2.182 172 N HA -0.473 4.247 4.740 -0.033 0.000 0.192 172 N C 1.262 176.792 175.510 0.033 0.000 1.007 172 N CA 3.208 56.210 53.050 -0.081 0.000 0.873 172 N CB -0.453 37.854 38.487 -0.300 0.000 0.998 172 N HN 0.276 8.551 8.380 -0.163 0.007 0.436 173 N N -0.476 118.281 118.700 0.095 0.000 2.109 173 N HA -0.242 4.553 4.740 0.091 0.000 0.188 173 N C 2.072 177.725 175.510 0.238 0.000 1.034 173 N CA 3.344 56.493 53.050 0.165 0.000 0.846 173 N CB 0.054 38.679 38.487 0.231 0.000 1.010 173 N HN -0.425 7.925 8.380 0.081 0.078 0.425 174 F N -1.575 118.378 119.950 0.005 0.000 2.451 174 F HA -0.208 4.330 4.527 0.018 0.000 0.299 174 F C 1.897 177.729 175.800 0.054 0.000 1.101 174 F CA 2.236 60.245 58.000 0.014 0.000 1.436 174 F CB -0.441 38.544 39.000 -0.025 0.000 1.074 174 F HN -0.746 7.827 8.300 0.569 0.068 0.553 175 V N 2.007 122.047 119.914 0.210 0.000 2.229 175 V HA -0.617 3.551 4.120 0.081 0.000 0.243 175 V C 1.547 177.705 176.094 0.106 0.000 1.042 175 V CA 4.539 66.907 62.300 0.113 0.000 1.000 175 V CB -0.530 31.333 31.823 0.067 0.000 0.637 175 V HN 0.481 8.702 8.190 0.212 0.096 0.446 176 H N -0.184 118.901 119.070 0.024 0.000 2.460 176 H HA -0.328 4.224 4.556 -0.007 0.000 0.297 176 H C 2.166 177.503 175.328 0.015 0.000 1.103 176 H CA 3.474 59.526 56.048 0.005 0.000 1.292 176 H CB -0.118 29.641 29.762 -0.006 0.000 1.376 176 H HN -0.509 7.900 8.280 0.215 0.000 0.531 177 D N -1.595 118.859 120.400 0.091 0.000 2.194 177 D HA -0.143 4.508 4.640 0.018 0.000 0.204 177 D C 1.772 178.130 176.300 0.097 0.000 0.964 177 D CA 2.664 56.696 54.000 0.053 0.000 0.846 177 D CB 0.283 41.086 40.800 0.005 0.000 0.962 177 D HN -0.470 7.885 8.370 0.135 0.097 0.490 178 c N -1.269 117.417 118.600 0.142 0.000 2.475 178 c HA 0.018 4.849 4.570 0.295 -0.084 0.279 178 c C 2.167 176.307 174.090 0.083 0.000 1.322 178 c CA 1.215 57.660 56.329 0.193 0.000 1.734 178 c CB -0.779 41.850 42.510 0.199 0.000 2.005 178 c HN -0.097 7.984 8.230 0.135 0.230 0.495 179 V N -0.337 119.569 119.914 -0.014 0.000 2.626 179 V HA -0.495 3.602 4.120 -0.038 0.000 0.252 179 V C 2.205 178.232 176.094 -0.113 0.000 1.067 179 V CA 3.719 65.967 62.300 -0.087 0.000 1.081 179 V CB -1.023 30.692 31.823 -0.179 0.000 0.686 179 V HN 0.828 8.887 8.190 -0.018 0.120 0.468 180 N N -0.573 118.056 118.700 -0.119 0.000 2.396 180 N HA -0.173 4.490 4.740 -0.129 0.000 0.180 180 N C 1.281 176.754 175.510 -0.062 0.000 1.028 180 N CA 3.268 56.255 53.050 -0.104 0.000 0.893 180 N CB 0.455 38.888 38.487 -0.091 0.000 0.967 180 N HN -0.403 7.792 8.380 -0.107 0.122 0.440 181 I N -8.236 112.316 120.570 -0.030 0.000 3.081 181 I HA 0.028 4.120 4.170 -0.129 0.000 0.274 181 I C 1.395 177.505 176.117 -0.011 0.000 1.178 181 I CA 1.518 62.774 61.300 -0.073 0.000 1.460 181 I CB -0.499 37.417 38.000 -0.140 0.000 1.137 181 I HN -1.023 7.030 8.210 0.014 0.165 0.443 182 T N 2.083 116.700 114.554 0.104 0.000 3.010 182 T HA 0.008 4.531 4.350 0.288 0.000 0.252 182 T C 1.361 176.204 174.700 0.238 0.000 1.047 182 T CA 4.904 67.147 62.100 0.238 0.000 1.140 182 T CB 0.415 69.453 68.868 0.284 0.000 0.885 182 T HN 0.230 8.520 8.240 0.083 0.000 0.464 183 V N -0.690 119.295 119.914 0.119 0.000 2.591 183 V HA -0.007 4.233 4.120 0.201 0.000 0.249 183 V C 0.501 176.689 176.094 0.156 0.000 1.053 183 V CA 1.951 64.311 62.300 0.101 0.000 1.068 183 V CB -0.052 31.697 31.823 -0.125 0.000 0.689 183 V HN -0.708 7.511 8.190 0.048 0.000 0.462 184 K N -2.151 118.298 120.400 0.082 0.000 1.991 184 K HA -0.160 4.244 4.320 0.140 0.000 0.207 184 K C 2.773 179.396 176.600 0.040 0.000 1.045 184 K CA 1.963 58.294 56.287 0.073 0.000 0.937 184 K CB 0.079 32.579 32.500 0.000 0.000 0.720 184 K HN -0.356 7.956 8.250 0.039 -0.039 0.438 185 Q N -1.285 118.484 119.800 -0.053 0.000 2.248 185 Q HA -0.293 3.950 4.340 -0.162 0.000 0.208 185 Q C 1.760 177.660 176.000 -0.168 0.000 0.984 185 Q CA 2.992 58.689 55.803 -0.178 0.000 0.875 185 Q CB -0.677 27.852 28.738 -0.348 0.000 0.910 185 Q HN 0.256 8.371 8.270 -0.053 0.124 0.433 186 H N -4.625 114.498 119.070 0.088 0.000 2.551 186 H HA 0.180 4.792 4.556 0.093 0.000 0.271 186 H C -0.154 175.282 175.328 0.180 0.000 0.984 186 H CA 0.460 56.584 56.048 0.127 0.000 1.164 186 H CB 0.863 30.720 29.762 0.157 0.000 1.437 186 H HN -0.585 7.636 8.280 0.141 0.144 0.550 187 T N -1.897 112.823 114.554 0.277 0.000 3.275 187 T HA 0.375 5.052 4.350 0.237 -0.184 0.298 187 T C -0.071 174.711 174.700 0.136 0.000 0.988 187 T CA -1.551 60.707 62.100 0.265 0.000 0.936 187 T CB 0.964 70.134 68.868 0.504 0.000 1.159 187 T HN -0.042 8.106 8.240 0.213 0.220 0.519 188 V N -1.526 118.436 119.914 0.080 0.000 3.359 188 V HA 0.691 4.828 4.120 0.028 0.000 0.204 188 V C -0.748 175.345 176.094 -0.002 0.000 1.410 188 V CA 1.264 63.581 62.300 0.029 0.000 1.303 188 V CB 0.428 32.261 31.823 0.015 0.000 1.198 188 V HN -0.287 7.992 8.190 0.076 -0.043 0.531 189 T N 0.688 115.226 114.554 -0.026 0.000 3.081 189 T HA 0.017 4.346 4.350 -0.035 0.000 0.255 189 T C 0.929 175.618 174.700 -0.018 0.000 1.113 189 T CA 3.307 65.382 62.100 -0.041 0.000 1.082 189 T CB 0.331 69.148 68.868 -0.085 0.000 0.939 189 T HN -0.236 7.982 8.240 -0.037 0.000 0.506 190 T N 1.203 115.764 114.554 0.013 0.000 2.985 190 T HA 0.218 4.588 4.350 0.033 0.000 0.254 190 T C 0.276 175.016 174.700 0.068 0.000 1.021 190 T CA 1.547 63.677 62.100 0.050 0.000 0.957 190 T CB 0.464 69.391 68.868 0.099 0.000 1.047 190 T HN -0.047 8.231 8.240 0.022 -0.025 0.511 191 T N 1.387 115.975 114.554 0.057 0.000 3.098 191 T HA -0.193 4.331 4.350 0.058 -0.139 0.266 191 T C 0.950 175.664 174.700 0.023 0.000 1.145 191 T CA 2.693 64.818 62.100 0.042 0.000 1.092 191 T CB -0.628 68.251 68.868 0.018 0.000 0.908 191 T HN 0.129 8.374 8.240 0.050 0.024 0.526 192 T N -0.642 113.923 114.554 0.019 0.000 3.054 192 T HA -0.083 4.270 4.350 0.005 0.000 0.259 192 T C 0.780 175.488 174.700 0.013 0.000 1.092 192 T CA 1.289 63.395 62.100 0.009 0.000 1.121 192 T CB -0.203 68.666 68.868 0.001 0.000 0.912 192 T HN -0.561 7.591 8.240 0.022 0.100 0.489 193 K N 0.515 120.929 120.400 0.023 0.000 2.365 193 K HA -0.046 4.284 4.320 0.016 0.000 0.197 193 K C 0.354 176.969 176.600 0.026 0.000 1.042 193 K CA 0.025 56.327 56.287 0.025 0.000 0.987 193 K CB 0.864 33.385 32.500 0.035 0.000 0.779 193 K HN -0.453 7.636 8.250 0.031 0.180 0.484 194 G N -1.184 107.635 108.800 0.031 0.000 2.143 194 G HA2 -0.333 3.641 3.960 0.024 0.000 0.175 194 G HA3 -0.333 3.643 3.960 0.027 0.000 0.175 194 G C -1.626 173.304 174.900 0.050 0.000 1.004 194 G CA -0.395 44.723 45.100 0.031 0.000 0.671 194 G HN -0.457 7.750 8.290 0.033 0.102 0.512 195 E N 1.349 121.590 120.200 0.069 0.000 2.129 195 E HA 0.217 4.634 4.350 0.112 0.000 0.268 195 E C -2.010 174.681 176.600 0.152 0.000 0.900 195 E CA -1.686 54.781 56.400 0.112 0.000 0.755 195 E CB 1.610 31.373 29.700 0.106 0.000 1.117 195 E HN -0.590 7.808 8.360 0.063 0.000 0.410 196 N N 3.412 122.217 118.700 0.175 0.000 2.329 196 N HA 0.263 5.073 4.740 0.116 0.000 0.282 196 N C -1.651 173.963 175.510 0.173 0.000 1.198 196 N CA -1.344 51.766 53.050 0.101 0.000 0.790 196 N CB 2.854 41.311 38.487 -0.049 0.000 1.579 196 N HN 0.018 8.515 8.380 0.195 0.000 0.475 197 F N -4.653 115.334 119.950 0.062 0.000 2.457 197 F HA 0.556 5.107 4.527 -0.236 -0.166 0.330 197 F C -0.813 174.935 175.800 -0.087 0.000 1.069 197 F CA -2.131 55.784 58.000 -0.142 0.000 1.009 197 F CB 1.516 40.339 39.000 -0.295 0.000 1.276 197 F HN -0.228 7.860 8.300 -0.353 0.000 0.492 198 T N -1.426 113.241 114.554 0.188 0.000 2.926 198 T HA 0.073 4.463 4.350 0.066 0.000 0.289 198 T C 0.295 175.158 174.700 0.271 0.000 1.054 198 T CA -2.899 59.297 62.100 0.161 0.000 1.015 198 T CB 1.786 70.699 68.868 0.074 0.000 1.167 198 T HN -0.633 7.785 8.240 0.105 -0.115 0.526 199 E N 1.515 121.823 120.200 0.180 0.000 2.219 199 E HA -0.372 4.061 4.350 0.139 0.000 0.198 199 E C 1.772 178.395 176.600 0.039 0.000 0.998 199 E CA 3.598 60.066 56.400 0.114 0.000 0.818 199 E CB -0.043 29.703 29.700 0.076 0.000 0.741 199 E HN 0.518 8.957 8.360 0.131 0.000 0.477 200 T N 0.197 114.776 114.554 0.042 0.000 2.737 200 T HA -0.245 4.103 4.350 -0.004 0.000 0.265 200 T C 1.311 176.028 174.700 0.028 0.000 1.038 200 T CA 4.438 66.555 62.100 0.028 0.000 1.144 200 T CB -0.479 68.416 68.868 0.046 0.000 0.866 200 T HN -0.461 7.799 8.240 0.057 0.014 0.434 201 D N 1.093 121.486 120.400 -0.012 0.000 2.269 201 D HA -0.128 4.391 4.640 -0.202 0.000 0.208 201 D C 2.042 178.072 176.300 -0.450 0.000 0.963 201 D CA 3.070 56.877 54.000 -0.321 0.000 0.864 201 D CB -0.607 39.827 40.800 -0.611 0.000 0.936 201 D HN -0.639 7.633 8.370 0.043 0.124 0.505 202 I N -0.724 119.680 120.570 -0.276 0.000 3.081 202 I HA -0.013 3.792 4.170 -0.607 0.000 0.274 202 I C 0.207 176.172 176.117 -0.254 0.000 1.178 202 I CA -0.504 60.535 61.300 -0.435 0.000 1.460 202 I CB 0.254 37.938 38.000 -0.527 0.000 1.137 202 I HN 0.379 8.280 8.210 -0.098 0.250 0.443 203 K N 0.767 121.088 120.400 -0.132 0.000 2.360 203 K HA -0.205 4.068 4.320 -0.080 0.000 0.201 203 K C 2.352 178.889 176.600 -0.104 0.000 1.046 203 K CA 3.094 59.334 56.287 -0.079 0.000 0.945 203 K CB -0.855 31.632 32.500 -0.022 0.000 0.750 203 K HN 0.099 8.066 8.250 -0.092 0.228 0.464 204 I N 1.217 121.700 120.570 -0.145 0.000 2.130 204 I HA -0.447 3.515 4.170 -0.346 0.000 0.234 204 I C 1.221 177.194 176.117 -0.240 0.000 1.067 204 I CA 3.886 65.048 61.300 -0.230 0.000 1.339 204 I CB 0.086 38.005 38.000 -0.135 0.000 1.073 204 I HN -0.263 7.786 8.210 -0.146 0.074 0.405 205 M N -1.711 117.758 119.600 -0.218 0.000 2.539 205 M HA -0.368 4.026 4.480 -0.143 0.000 0.261 205 M C 1.959 178.156 176.300 -0.171 0.000 1.069 205 M CA 3.554 58.748 55.300 -0.178 0.000 1.081 205 M CB -0.171 32.320 32.600 -0.181 0.000 1.412 205 M HN -0.583 7.497 8.290 -0.266 0.051 0.482 206 E N -2.821 117.275 120.200 -0.173 0.000 2.364 206 E HA -0.162 4.118 4.350 -0.117 0.000 0.196 206 E C 1.384 177.927 176.600 -0.094 0.000 0.990 206 E CA 1.636 57.964 56.400 -0.121 0.000 0.886 206 E CB 0.221 29.859 29.700 -0.104 0.000 0.866 206 E HN 0.203 8.272 8.360 -0.189 0.177 0.493 207 R N -2.009 118.416 120.500 -0.125 0.000 2.189 207 R HA -0.020 4.278 4.340 -0.070 0.000 0.203 207 R C 1.535 177.741 176.300 -0.157 0.000 1.012 207 R CA 2.409 58.439 56.100 -0.117 0.000 1.015 207 R CB 0.543 30.776 30.300 -0.111 0.000 0.938 207 R HN 0.027 8.027 8.270 -0.161 0.173 0.472 208 V N -2.579 117.214 119.914 -0.202 0.000 2.795 208 V HA 0.020 4.030 4.120 -0.183 0.000 0.243 208 V C 0.971 176.989 176.094 -0.126 0.000 1.069 208 V CA 1.938 64.123 62.300 -0.191 0.000 1.089 208 V CB 0.615 32.293 31.823 -0.241 0.000 0.756 208 V HN 0.362 8.316 8.190 -0.214 0.108 0.471 209 V N 0.231 120.077 119.914 -0.113 0.000 2.788 209 V HA -0.036 4.034 4.120 -0.083 0.000 0.241 209 V C 1.852 177.903 176.094 -0.071 0.000 1.083 209 V CA 2.750 64.999 62.300 -0.085 0.000 1.103 209 V CB 0.128 31.909 31.823 -0.069 0.000 0.800 209 V HN -0.574 7.437 8.190 -0.128 0.103 0.476 210 E N 0.859 121.020 120.200 -0.066 0.000 2.106 210 E HA -0.326 4.014 4.350 -0.016 0.000 0.192 210 E C 2.120 178.703 176.600 -0.028 0.000 0.984 210 E CA 3.127 59.509 56.400 -0.030 0.000 0.806 210 E CB -0.482 29.213 29.700 -0.008 0.000 0.750 210 E HN -0.469 7.740 8.360 -0.083 0.101 0.458 211 Q N -1.171 118.601 119.800 -0.046 0.000 2.083 211 Q HA -0.187 4.139 4.340 -0.024 0.000 0.198 211 Q C 2.236 178.210 176.000 -0.043 0.000 0.969 211 Q CA 2.672 58.451 55.803 -0.039 0.000 0.838 211 Q CB -0.356 28.352 28.738 -0.051 0.000 0.900 211 Q HN -0.473 7.753 8.270 -0.062 0.007 0.436 212 M N 0.946 120.507 119.600 -0.065 0.000 2.123 212 M HA -0.234 4.211 4.480 -0.059 0.000 0.263 212 M C 2.008 178.247 176.300 -0.102 0.000 1.069 212 M CA 2.987 58.241 55.300 -0.076 0.000 1.133 212 M CB -0.507 32.039 32.600 -0.089 0.000 1.356 212 M HN -0.541 7.511 8.290 -0.075 0.193 0.415 213 c N -1.344 117.184 118.600 -0.119 0.000 2.422 213 c HA -0.334 4.317 4.570 -0.301 -0.262 0.279 213 c C 2.346 176.395 174.090 -0.067 0.000 1.305 213 c CA 4.458 60.688 56.329 -0.165 0.000 1.757 213 c CB -1.745 40.688 42.510 -0.127 0.000 1.962 213 c HN 0.616 8.669 8.230 -0.098 0.118 0.499 214 I N 0.261 120.820 120.570 -0.017 0.000 2.226 214 I HA -0.411 3.799 4.170 0.067 0.000 0.245 214 I C 1.838 178.006 176.117 0.085 0.000 1.100 214 I CA 2.676 64.001 61.300 0.042 0.000 1.374 214 I CB -0.208 37.801 38.000 0.016 0.000 1.057 214 I HN -0.347 7.766 8.210 -0.031 0.079 0.413 215 T N 1.907 116.473 114.554 0.021 0.000 2.720 215 T HA -0.420 3.952 4.350 0.036 0.000 0.268 215 T C 2.086 176.789 174.700 0.006 0.000 1.037 215 T CA 4.869 66.977 62.100 0.014 0.000 1.144 215 T CB -0.047 68.811 68.868 -0.016 0.000 0.864 215 T HN 0.257 8.285 8.240 -0.010 0.206 0.444 216 Q N 0.034 119.813 119.800 -0.034 0.000 2.181 216 Q HA -0.362 4.018 4.340 -0.031 -0.058 0.205 216 Q C 2.431 178.449 176.000 0.030 0.000 0.980 216 Q CA 3.417 59.194 55.803 -0.043 0.000 0.862 216 Q CB -0.303 28.322 28.738 -0.189 0.000 0.905 216 Q HN 0.265 8.317 8.270 -0.076 0.173 0.429 217 Y N -0.257 120.014 120.300 -0.047 0.000 2.193 217 Y HA -0.376 4.163 4.550 -0.019 0.000 0.285 217 Y C 0.161 176.053 175.900 -0.013 0.000 1.166 217 Y CA 3.270 61.358 58.100 -0.021 0.000 1.181 217 Y CB -0.257 38.197 38.460 -0.011 0.000 0.976 217 Y HN -0.696 7.532 8.280 0.164 0.151 0.520 218 Q N -5.209 114.517 119.800 -0.125 0.000 2.391 218 Q HA -0.063 4.068 4.340 -0.348 0.000 0.211 218 Q C 1.219 177.158 176.000 -0.101 0.000 0.908 218 Q CA 1.371 57.060 55.803 -0.190 0.000 0.920 218 Q CB 0.526 29.209 28.738 -0.091 0.000 1.056 218 Q HN -0.534 7.664 8.270 0.046 0.099 0.523 219 Q N -1.301 118.472 119.800 -0.045 0.000 2.373 219 Q HA -0.057 4.269 4.340 -0.023 0.000 0.210 219 Q C 1.108 177.114 176.000 0.010 0.000 0.913 219 Q CA 1.838 57.631 55.803 -0.017 0.000 0.911 219 Q CB 0.730 29.463 28.738 -0.007 0.000 1.040 219 Q HN 0.385 8.401 8.270 -0.029 0.236 0.521 220 E N 1.116 121.328 120.200 0.020 0.000 2.442 220 E HA -0.123 4.284 4.350 0.094 0.000 0.195 220 E C 1.893 178.527 176.600 0.056 0.000 1.030 220 E CA 0.921 57.365 56.400 0.074 0.000 0.869 220 E CB -0.026 29.756 29.700 0.138 0.000 0.857 220 E HN 0.431 8.637 8.360 -0.000 0.155 0.505 221 S N -0.909 114.789 115.700 -0.003 0.000 2.507 221 S HA -0.205 4.276 4.470 0.018 0.000 0.235 221 S C 0.967 175.585 174.600 0.029 0.000 0.988 221 S CA 2.578 60.770 58.200 -0.015 0.000 0.944 221 S CB -0.303 62.832 63.200 -0.108 0.000 0.762 221 S HN -0.233 8.024 8.310 -0.042 0.028 0.526 222 Q N 1.137 120.962 119.800 0.041 0.000 2.159 222 Q HA -0.026 4.362 4.340 0.079 0.000 0.194 222 Q C 1.573 177.667 176.000 0.156 0.000 0.968 222 Q CA 2.116 57.971 55.803 0.085 0.000 0.837 222 Q CB 0.271 29.031 28.738 0.037 0.000 0.920 222 Q HN -0.844 7.327 8.270 0.021 0.111 0.485 223 A N -0.455 122.427 122.820 0.103 0.000 1.897 223 A HA -0.133 4.234 4.320 0.078 0.000 0.215 223 A C 1.664 179.295 177.584 0.078 0.000 1.181 223 A CA 2.888 54.978 52.037 0.088 0.000 0.620 223 A CB -0.597 18.454 19.000 0.085 0.000 0.821 223 A HN -0.109 8.089 8.150 0.081 0.000 0.443 224 A N -2.503 120.374 122.820 0.094 0.000 2.167 224 A HA -0.103 4.235 4.320 0.031 0.000 0.214 224 A C 0.470 178.101 177.584 0.078 0.000 1.151 224 A CA 1.763 53.840 52.037 0.066 0.000 0.735 224 A CB -0.670 18.373 19.000 0.072 0.000 0.802 224 A HN 0.461 8.502 8.150 0.107 0.173 0.467 225 Y N 0.505 120.802 120.300 -0.006 0.000 2.184 225 Y HA -0.382 4.159 4.550 -0.016 0.000 0.290 225 Y C 1.503 177.397 175.900 -0.010 0.000 1.129 225 Y CA 2.881 60.972 58.100 -0.014 0.000 1.144 225 Y CB 0.040 38.488 38.460 -0.020 0.000 0.995 225 Y HN -0.585 7.682 8.280 0.219 0.145 0.513 226 Q N 1.380 121.087 119.800 -0.155 0.000 2.002 226 Q HA -0.275 3.829 4.340 -0.393 0.000 0.204 226 Q C 2.056 177.950 176.000 -0.176 0.000 0.988 226 Q CA 2.414 58.087 55.803 -0.217 0.000 0.843 226 Q CB -0.095 28.623 28.738 -0.033 0.000 0.908 226 Q HN -0.203 8.069 8.270 0.109 0.064 0.420 227 R N -3.262 117.186 120.500 -0.086 0.000 2.093 227 R HA -0.040 4.258 4.340 -0.071 0.000 0.224 227 R C 0.214 176.470 176.300 -0.074 0.000 1.101 227 R CA 0.033 56.093 56.100 -0.068 0.000 0.979 227 R CB 0.438 30.714 30.300 -0.039 0.000 0.877 227 R HN 0.344 8.470 8.270 -0.044 0.118 0.441 228 A N 0.000 122.781 122.820 -0.064 0.000 2.254 228 A HA 0.000 4.469 4.320 -0.017 -0.159 0.244 228 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 228 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 228 A HN 0.000 7.991 8.150 -0.053 0.127 0.486