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 2k7a_1_A DATA FIRST_RESID 169 DATA SEQUENCE GSPEETLVIA LYDYQTNDPQ ELALRCDEEY YLLDSSEIHW WRVQDKNGHE DATA SEQUENCE GYAPSSYLVE KSP 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 169 G HA2 0.000 nan 3.960 nan 0.000 0.244 169 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 169 G C 0.000 174.900 174.900 -0.000 0.000 0.946 169 G CA 0.000 45.101 45.100 0.002 0.000 0.502 170 S N 1.594 117.296 115.700 0.003 0.000 3.524 170 S HA -0.279 4.194 4.470 0.006 0.000 0.377 170 S C -0.702 173.897 174.600 -0.001 0.000 0.949 170 S CA 0.251 58.450 58.200 -0.002 0.000 1.264 170 S CB -0.955 62.234 63.200 -0.018 0.000 0.918 170 S HN 0.262 8.577 8.310 0.008 0.000 0.517 171 P HA 0.054 4.473 4.420 -0.001 0.000 0.211 171 P C -0.081 177.218 177.300 -0.001 0.000 1.191 171 P CA 0.780 63.882 63.100 0.004 0.000 0.909 171 P CB 0.582 32.288 31.700 0.009 0.000 0.770 172 E N -3.308 116.895 120.200 0.005 0.000 2.421 172 E HA 0.024 4.369 4.350 -0.008 0.000 0.209 172 E C -0.940 175.662 176.600 0.002 0.000 0.871 172 E CA 0.179 56.578 56.400 -0.001 0.000 1.064 172 E CB 1.003 30.703 29.700 -0.000 0.000 1.075 172 E HN 0.180 8.549 8.360 0.015 0.000 0.513 173 E N -0.592 119.623 120.200 0.025 0.000 2.234 173 E HA 0.260 4.619 4.350 0.015 0.000 0.266 173 E C -0.930 175.707 176.600 0.061 0.000 0.877 173 E CA -1.145 55.282 56.400 0.046 0.000 0.758 173 E CB 0.765 30.518 29.700 0.087 0.000 1.170 173 E HN -0.376 8.004 8.360 0.034 0.000 0.415 174 T N 2.304 116.869 114.554 0.018 0.000 2.880 174 T HA 0.198 4.546 4.350 -0.003 0.000 0.279 174 T C -1.690 173.007 174.700 -0.005 0.000 0.990 174 T CA -1.470 60.625 62.100 -0.009 0.000 0.938 174 T CB 1.089 69.920 68.868 -0.062 0.000 1.206 174 T HN 0.202 8.436 8.240 -0.011 0.000 0.573 175 L N -1.654 119.530 121.223 -0.066 0.000 2.354 175 L HA 0.250 4.607 4.340 -0.094 -0.073 0.269 175 L C -1.373 175.452 176.870 -0.076 0.000 1.005 175 L CA -0.850 53.916 54.840 -0.124 0.000 0.819 175 L CB 2.892 44.789 42.059 -0.269 0.000 1.311 175 L HN 0.289 8.478 8.230 -0.069 0.000 0.423 176 V N -4.250 115.640 119.914 -0.040 0.000 3.126 176 V HA 0.941 5.278 4.120 0.008 -0.213 0.314 176 V C -1.397 174.635 176.094 -0.103 0.000 1.138 176 V CA -3.104 59.209 62.300 0.021 0.000 1.034 176 V CB 3.887 35.833 31.823 0.204 0.000 1.075 176 V HN -0.266 7.903 8.190 -0.035 0.000 0.442 177 I N -1.907 118.642 120.570 -0.035 0.000 2.913 177 I HA 0.173 4.157 4.170 -0.311 0.000 0.302 177 I C -1.923 174.229 176.117 0.058 0.000 1.246 177 I CA -1.315 59.919 61.300 -0.109 0.000 1.010 177 I CB 4.728 42.654 38.000 -0.123 0.000 1.259 177 I HN -0.508 7.735 8.210 0.054 0.000 0.434 178 A N 2.288 125.159 122.820 0.085 0.000 2.328 178 A HA 0.687 5.386 4.320 0.245 -0.232 0.284 178 A C 0.669 178.316 177.584 0.104 0.000 1.160 178 A CA -1.347 50.797 52.037 0.178 0.000 0.818 178 A CB 1.231 20.368 19.000 0.228 0.000 1.087 178 A HN -0.049 8.368 8.150 0.016 -0.258 0.504 179 L N 4.884 126.190 121.223 0.138 0.000 2.049 179 L HA -0.166 4.115 4.340 -0.098 0.000 0.203 179 L C 1.382 178.106 176.870 -0.244 0.000 1.074 179 L CA 2.261 57.056 54.840 -0.075 0.000 0.749 179 L CB 0.116 42.114 42.059 -0.102 0.000 0.907 179 L HN -0.083 8.314 8.230 0.279 0.000 0.439 180 Y N -4.363 115.946 120.300 0.015 0.000 2.707 180 Y HA -0.085 4.453 4.550 -0.020 0.000 0.409 180 Y C -1.335 174.535 175.900 -0.051 0.000 1.343 180 Y CA -0.685 57.381 58.100 -0.057 0.000 1.663 180 Y CB 1.097 39.451 38.460 -0.176 0.000 1.678 180 Y HN -0.669 7.895 8.280 0.473 0.000 0.687 181 D N -3.068 117.408 120.400 0.126 0.000 2.863 181 D HA -0.043 4.651 4.640 0.090 0.000 0.323 181 D C -1.297 175.017 176.300 0.024 0.000 1.286 181 D CA -1.644 52.396 54.000 0.067 0.000 0.921 181 D CB -1.566 39.257 40.800 0.038 0.000 1.024 181 D HN -0.022 8.442 8.370 0.157 0.000 0.505 182 Y N 1.377 121.619 120.300 -0.096 0.000 2.610 182 Y HA -0.283 4.159 4.550 -0.181 0.000 0.332 182 Y C -1.542 174.362 175.900 0.006 0.000 1.201 182 Y CA 1.038 59.072 58.100 -0.108 0.000 1.465 182 Y CB 1.072 39.486 38.460 -0.076 0.000 1.283 182 Y HN -0.655 7.668 8.280 0.153 0.050 0.563 183 Q N 6.150 125.543 119.800 -0.677 0.000 2.309 183 Q HA 0.194 4.481 4.340 -0.088 0.000 0.264 183 Q C -1.391 174.339 176.000 -0.450 0.000 1.008 183 Q CA -1.647 53.939 55.803 -0.361 0.000 0.853 183 Q CB 2.852 31.439 28.738 -0.251 0.000 1.314 183 Q HN 0.074 7.717 8.270 -1.045 0.000 0.448 184 T N 5.234 119.765 114.554 -0.039 0.000 2.888 184 T HA -0.138 4.384 4.350 0.287 0.000 0.301 184 T C -0.033 174.658 174.700 -0.015 0.000 1.001 184 T CA 1.315 63.464 62.100 0.083 0.000 1.147 184 T CB 0.509 69.424 68.868 0.078 0.000 0.931 184 T HN 0.179 8.424 8.240 0.009 0.000 0.541 185 N N 4.922 123.638 118.700 0.026 0.000 2.236 185 N HA 0.062 4.784 4.740 -0.030 0.000 0.196 185 N C -1.312 174.202 175.510 0.008 0.000 1.114 185 N CA -0.069 52.982 53.050 0.001 0.000 0.859 185 N CB 1.354 39.855 38.487 0.024 0.000 0.982 185 N HN 0.196 8.874 8.380 0.119 -0.227 0.493 186 D N -1.670 118.736 120.400 0.010 0.000 2.663 186 D HA 0.235 4.867 4.640 -0.014 0.000 0.233 186 D C -1.929 174.356 176.300 -0.025 0.000 1.240 186 D CA -1.407 52.586 54.000 -0.012 0.000 0.774 186 D CB 2.674 43.463 40.800 -0.019 0.000 1.443 186 D HN -0.705 7.629 8.370 0.030 0.054 0.441 187 P HA -0.279 4.114 4.420 -0.045 0.000 0.217 187 P C 0.440 177.705 177.300 -0.058 0.000 1.148 187 P CA 1.618 64.692 63.100 -0.042 0.000 0.828 187 P CB 0.617 32.295 31.700 -0.037 0.000 0.783 188 Q N -4.084 115.683 119.800 -0.055 0.000 2.050 188 Q HA -0.309 3.994 4.340 -0.062 0.000 0.202 188 Q C 0.467 176.401 176.000 -0.110 0.000 0.980 188 Q CA 2.402 58.172 55.803 -0.056 0.000 0.840 188 Q CB -0.299 28.429 28.738 -0.017 0.000 0.898 188 Q HN 0.336 8.554 8.270 -0.046 0.024 0.424 189 E N -1.907 118.209 120.200 -0.139 0.000 2.390 189 E HA -0.011 4.339 4.350 -0.311 -0.187 0.261 189 E C -0.187 176.385 176.600 -0.048 0.000 1.076 189 E CA -0.257 56.043 56.400 -0.167 0.000 0.905 189 E CB 0.834 30.489 29.700 -0.075 0.000 0.984 189 E HN -0.631 7.664 8.360 -0.110 0.000 0.427 190 L N 2.340 123.558 121.223 -0.008 0.000 2.296 190 L HA 0.284 4.610 4.340 -0.024 0.000 0.286 190 L C -1.622 175.315 176.870 0.111 0.000 1.023 190 L CA -1.635 53.204 54.840 -0.002 0.000 0.812 190 L CB 2.150 44.152 42.059 -0.094 0.000 1.223 190 L HN -0.026 8.107 8.230 -0.004 0.095 0.421 191 A N 5.660 128.541 122.820 0.102 0.000 2.407 191 A HA 0.026 4.513 4.320 0.278 0.000 0.248 191 A C -1.093 176.609 177.584 0.197 0.000 1.082 191 A CA 0.203 52.342 52.037 0.169 0.000 0.785 191 A CB 0.508 19.554 19.000 0.077 0.000 1.020 191 A HN 0.189 8.361 8.150 0.037 0.000 0.489 192 L N -0.305 121.085 121.223 0.278 0.000 2.370 192 L HA 0.275 4.829 4.340 0.357 0.000 0.266 192 L C -0.508 176.499 176.870 0.229 0.000 1.002 192 L CA -0.993 54.035 54.840 0.313 0.000 0.818 192 L CB 2.410 44.696 42.059 0.378 0.000 1.325 192 L HN -0.450 7.969 8.230 0.314 0.000 0.418 193 R N 0.279 120.904 120.500 0.208 0.000 2.335 193 R HA 0.300 4.706 4.340 0.110 0.000 0.302 193 R C -0.469 175.890 176.300 0.098 0.000 1.147 193 R CA -2.704 53.475 56.100 0.131 0.000 1.111 193 R CB -0.717 29.652 30.300 0.115 0.000 1.122 193 R HN 0.613 9.082 8.270 0.260 -0.043 0.557 194 C N 6.694 126.046 119.300 0.087 0.000 0.912 194 C HA -0.433 4.135 4.460 0.056 -0.074 0.528 194 C C 0.029 175.031 174.990 0.020 0.000 1.257 194 C CA 2.353 61.400 59.018 0.049 0.000 1.927 194 C CB -1.004 26.753 27.740 0.028 0.000 3.445 194 C HN 0.839 9.128 8.230 0.098 0.000 0.587 195 D N 2.134 122.537 120.400 0.005 0.000 3.855 195 D HA -0.158 4.458 4.640 -0.040 0.000 0.135 195 D C -0.442 175.830 176.300 -0.046 0.000 0.531 195 D CA 1.460 55.446 54.000 -0.024 0.000 0.700 195 D CB -0.529 40.263 40.800 -0.013 0.000 1.544 195 D HN 0.281 8.659 8.370 0.013 0.000 0.358 196 E N 0.027 120.215 120.200 -0.021 0.000 3.271 196 E HA -0.175 4.159 4.350 -0.027 0.000 0.332 196 E C -0.968 175.456 176.600 -0.294 0.000 1.505 196 E CA 0.454 56.820 56.400 -0.058 0.000 1.676 196 E CB 0.700 30.471 29.700 0.118 0.000 1.053 196 E HN 0.265 8.518 8.360 0.031 0.125 0.687 197 E N -4.945 114.897 120.200 -0.596 0.000 2.405 197 E HA 0.335 4.126 4.350 -1.195 -0.158 0.283 197 E C -2.504 173.530 176.600 -0.942 0.000 1.140 197 E CA -0.365 55.484 56.400 -0.919 0.000 0.904 197 E CB 2.028 31.472 29.700 -0.427 0.000 1.209 197 E HN -0.039 8.083 8.360 -0.398 0.000 0.428 198 Y N -3.747 116.498 120.300 -0.092 0.000 3.097 198 Y HA 0.401 4.903 4.550 -0.080 0.000 0.291 198 Y C -1.717 174.004 175.900 -0.298 0.000 1.799 198 Y CA -1.069 56.980 58.100 -0.083 0.000 1.074 198 Y CB 1.257 39.773 38.460 0.092 0.000 1.789 198 Y HN -0.271 7.540 8.280 -0.782 0.000 0.446 199 Y N -3.377 117.073 120.300 0.250 0.000 2.772 199 Y HA 0.316 5.003 4.550 0.092 -0.081 0.324 199 Y C -0.822 175.166 175.900 0.146 0.000 1.169 199 Y CA -1.257 56.922 58.100 0.133 0.000 1.198 199 Y CB 3.361 41.870 38.460 0.082 0.000 1.402 199 Y HN -0.413 8.228 8.280 0.602 0.000 0.577 200 L N -2.182 119.203 121.223 0.270 0.000 2.376 200 L HA 0.211 4.670 4.340 0.198 0.000 0.275 200 L C -1.585 175.356 176.870 0.119 0.000 0.987 200 L CA -0.748 54.186 54.840 0.157 0.000 0.828 200 L CB 2.203 44.283 42.059 0.035 0.000 1.249 200 L HN -0.006 8.411 8.230 0.312 0.000 0.409 201 L N 1.642 122.936 121.223 0.119 0.000 2.577 201 L HA 0.329 4.706 4.340 0.061 0.000 0.225 201 L C 0.113 177.032 176.870 0.081 0.000 1.053 201 L CA 0.367 55.257 54.840 0.084 0.000 0.866 201 L CB 1.119 43.225 42.059 0.077 0.000 1.132 201 L HN 0.215 8.538 8.230 0.155 0.000 0.486 202 D N -1.070 119.403 120.400 0.122 0.000 2.346 202 D HA 0.286 4.973 4.640 0.079 0.000 0.255 202 D C -1.082 175.289 176.300 0.118 0.000 1.276 202 D CA -0.368 53.710 54.000 0.131 0.000 0.941 202 D CB 1.439 42.363 40.800 0.206 0.000 1.199 202 D HN -0.678 7.791 8.370 0.165 0.000 0.537 203 S N 1.335 116.984 115.700 -0.086 0.000 2.548 203 S HA -0.015 3.916 4.470 -0.898 0.000 0.215 203 S C 1.291 175.795 174.600 -0.161 0.000 0.976 203 S CA 0.565 58.513 58.200 -0.420 0.000 0.908 203 S CB 0.086 62.983 63.200 -0.506 0.000 0.781 203 S HN 0.337 8.606 8.310 -0.069 0.000 0.519 204 S N 0.880 116.576 115.700 -0.008 0.000 2.402 204 S HA -0.136 4.337 4.470 0.006 0.000 0.229 204 S C -0.007 174.644 174.600 0.086 0.000 1.021 204 S CA 1.612 59.832 58.200 0.034 0.000 0.974 204 S CB -0.405 62.818 63.200 0.038 0.000 0.800 204 S HN -0.200 8.056 8.310 0.006 0.057 0.484 205 E N 2.644 122.920 120.200 0.126 0.000 2.415 205 E HA -0.039 4.222 4.350 -0.148 0.000 0.262 205 E C 0.083 176.661 176.600 -0.038 0.000 1.038 205 E CA 0.246 56.597 56.400 -0.080 0.000 0.921 205 E CB 0.689 30.286 29.700 -0.172 0.000 0.950 205 E HN -0.493 7.957 8.360 0.176 0.016 0.438 206 I N 0.602 120.958 120.570 -0.357 0.000 3.427 206 I HA -0.162 4.041 4.170 0.055 0.000 0.288 206 I C 0.048 175.931 176.117 -0.390 0.000 1.249 206 I CA 0.826 62.029 61.300 -0.162 0.000 1.421 206 I CB -0.046 37.937 38.000 -0.029 0.000 1.086 206 I HN 0.429 8.301 8.210 -0.564 0.000 0.448 207 H N -2.751 116.153 119.070 -0.277 0.000 2.298 207 H HA -0.015 4.149 4.556 -0.653 0.000 0.331 207 H C -0.521 174.281 175.328 -0.876 0.000 1.161 207 H CA -0.132 55.565 56.048 -0.584 0.000 1.711 207 H CB 0.105 29.621 29.762 -0.410 0.000 1.512 207 H HN -0.215 6.937 8.280 -1.821 0.035 0.604 208 W N -2.925 118.240 121.300 -0.224 0.000 2.449 208 W HA 0.208 4.829 4.660 -0.314 -0.150 0.331 208 W C 0.479 176.964 176.519 -0.056 0.000 1.119 208 W CA -1.817 55.426 57.345 -0.170 0.000 1.240 208 W CB 1.965 31.490 29.460 0.109 0.000 1.251 208 W HN -0.481 7.835 8.180 0.227 0.000 0.576 209 W N 2.567 124.053 121.300 0.311 0.000 2.351 209 W HA 0.367 5.333 4.660 0.163 -0.209 0.320 209 W C 0.118 176.767 176.519 0.217 0.000 0.947 209 W CA -2.838 54.626 57.345 0.199 0.000 1.565 209 W CB -0.505 29.026 29.460 0.118 0.000 1.409 209 W HN -0.268 8.088 8.180 0.294 0.000 0.399 210 R N 3.991 124.753 120.500 0.437 0.000 3.252 210 R HA -0.329 4.081 4.340 0.117 0.000 0.333 210 R C -0.730 175.672 176.300 0.170 0.000 0.722 210 R CA 1.464 57.691 56.100 0.213 0.000 1.078 210 R CB -0.832 29.552 30.300 0.140 0.000 0.898 210 R HN 0.385 8.957 8.270 0.504 0.000 0.379 211 V N -2.741 117.248 119.914 0.125 0.000 3.096 211 V HA 0.406 4.750 4.120 0.205 -0.101 0.319 211 V C -1.581 174.540 176.094 0.045 0.000 1.082 211 V CA -2.635 59.746 62.300 0.135 0.000 1.022 211 V CB 2.859 34.774 31.823 0.154 0.000 1.103 211 V HN -0.631 7.611 8.190 0.087 0.000 0.455 212 Q N 0.261 120.145 119.800 0.139 0.000 2.337 212 Q HA 0.150 4.498 4.340 0.013 0.000 0.264 212 Q C -1.451 174.665 176.000 0.194 0.000 1.007 212 Q CA -1.533 54.332 55.803 0.104 0.000 0.727 212 Q CB 2.320 31.115 28.738 0.095 0.000 1.256 212 Q HN 0.184 8.625 8.270 0.284 0.000 0.467 213 D N 7.613 128.053 120.400 0.066 0.000 2.443 213 D HA -0.088 4.814 4.640 0.436 0.000 0.239 213 D C 1.351 177.706 176.300 0.091 0.000 1.136 213 D CA 0.173 54.269 54.000 0.160 0.000 0.879 213 D CB 1.222 42.058 40.800 0.061 0.000 1.195 213 D HN -0.340 8.012 8.370 -0.029 0.000 0.443 214 K N 6.347 126.842 120.400 0.158 0.000 2.113 214 K HA -0.318 4.092 4.320 0.151 0.000 0.208 214 K C 1.225 177.800 176.600 -0.041 0.000 1.047 214 K CA 2.699 59.046 56.287 0.100 0.000 0.928 214 K CB -0.048 32.517 32.500 0.110 0.000 0.716 214 K HN 0.566 8.962 8.250 0.243 0.000 0.446 215 N N -3.465 115.135 118.700 -0.168 0.000 2.309 215 N HA -0.146 4.497 4.740 -0.161 0.000 0.182 215 N C 0.605 175.861 175.510 -0.423 0.000 1.018 215 N CA 0.925 53.773 53.050 -0.336 0.000 0.876 215 N CB 0.516 38.674 38.487 -0.550 0.000 0.972 215 N HN -0.476 7.984 8.380 -0.129 -0.158 0.434 216 G N -2.206 106.339 108.800 -0.425 0.000 2.186 216 G HA2 -0.255 3.670 3.960 -0.108 0.000 0.130 216 G HA3 -0.255 3.623 3.960 -0.136 0.000 0.130 216 G C -1.441 173.395 174.900 -0.107 0.000 1.031 216 G CA -0.373 44.603 45.100 -0.206 0.000 0.697 216 G HN -0.032 7.865 8.290 -0.380 0.165 0.494 217 H N -0.123 118.946 119.070 -0.003 0.000 2.741 217 H HA 0.210 4.743 4.556 -0.037 0.000 0.261 217 H C -0.840 174.437 175.328 -0.085 0.000 1.365 217 H CA -2.880 53.145 56.048 -0.038 0.000 1.266 217 H CB -1.477 28.267 29.762 -0.029 0.000 1.485 217 H HN -0.518 7.558 8.280 -0.340 0.000 0.529 218 E N 3.562 123.772 120.200 0.017 0.000 2.167 218 E HA 0.337 4.811 4.350 -0.082 -0.173 0.284 218 E C -1.016 175.497 176.600 -0.145 0.000 1.016 218 E CA -0.922 55.435 56.400 -0.072 0.000 0.817 218 E CB 0.709 30.364 29.700 -0.075 0.000 1.080 218 E HN -0.402 7.982 8.360 0.039 0.000 0.397 219 G N 2.047 110.726 108.800 -0.203 0.000 2.601 219 G HA2 0.210 3.923 3.960 -0.440 0.000 0.291 219 G HA3 0.210 4.076 3.960 -0.201 -0.026 0.291 219 G C -2.112 172.615 174.900 -0.290 0.000 1.456 219 G CA -0.018 44.904 45.100 -0.297 0.000 0.804 219 G HN -0.476 7.709 8.290 -0.175 0.000 0.499 220 Y N -0.063 120.139 120.300 -0.165 0.000 2.650 220 Y HA -0.264 4.318 4.550 0.054 0.000 0.342 220 Y C -0.669 175.243 175.900 0.019 0.000 1.110 220 Y CA 0.502 58.508 58.100 -0.156 0.000 1.438 220 Y CB -0.585 37.463 38.460 -0.687 0.000 1.181 220 Y HN 0.075 8.078 8.280 -0.461 0.000 0.526 221 A N 5.383 128.459 122.820 0.427 0.000 2.312 221 A HA 0.492 4.978 4.320 0.276 0.000 0.326 221 A C -2.371 175.469 177.584 0.427 0.000 1.172 221 A CA -3.823 48.431 52.037 0.361 0.000 0.821 221 A CB 1.065 20.163 19.000 0.163 0.000 1.166 221 A HN 0.203 8.595 8.150 0.402 0.000 0.493 222 P HA -0.068 3.793 4.420 -0.931 0.000 0.265 222 P C -0.919 176.150 177.300 -0.385 0.000 1.222 222 P CA 0.095 62.959 63.100 -0.393 0.000 0.767 222 P CB 0.127 31.607 31.700 -0.366 0.000 0.801 223 S N 4.994 120.236 115.700 -0.764 0.000 2.368 223 S HA -0.323 3.557 4.470 -0.984 0.000 0.225 223 S C 1.872 176.136 174.600 -0.560 0.000 1.030 223 S CA 3.312 60.868 58.200 -1.073 0.000 0.999 223 S CB -0.141 61.925 63.200 -1.890 0.000 0.844 223 S HN -0.141 7.579 8.310 -0.983 0.000 0.459 224 S N 3.551 118.928 115.700 -0.538 0.000 2.363 224 S HA -0.251 4.052 4.470 -0.278 0.000 0.218 224 S C 1.218 175.700 174.600 -0.197 0.000 1.035 224 S CA 3.130 61.090 58.200 -0.400 0.000 1.043 224 S CB -0.492 62.342 63.200 -0.610 0.000 0.986 224 S HN 0.260 8.171 8.310 -0.666 0.000 0.423 225 Y N -1.955 118.324 120.300 -0.036 0.000 2.736 225 Y HA -0.164 4.516 4.550 0.217 0.000 0.298 225 Y C -1.346 174.625 175.900 0.119 0.000 1.156 225 Y CA 0.706 58.872 58.100 0.110 0.000 1.384 225 Y CB -1.076 37.456 38.460 0.121 0.000 0.976 225 Y HN -0.119 7.813 8.280 -0.579 0.000 0.556 226 L N -4.276 117.061 121.223 0.190 0.000 2.334 226 L HA 0.739 5.476 4.340 0.246 -0.249 0.270 226 L C -0.983 176.044 176.870 0.261 0.000 1.018 226 L CA -1.688 53.299 54.840 0.244 0.000 0.811 226 L CB 3.795 46.036 42.059 0.303 0.000 1.271 226 L HN -0.722 7.367 8.230 0.048 0.170 0.443 227 V N -7.652 112.402 119.914 0.234 0.000 2.882 227 V HA 0.370 4.647 4.120 0.261 0.000 0.295 227 V C -1.379 174.772 176.094 0.094 0.000 1.273 227 V CA -1.807 60.602 62.300 0.181 0.000 0.949 227 V CB 2.718 34.611 31.823 0.118 0.000 1.071 227 V HN -0.331 7.982 8.190 0.206 0.000 0.432 228 E N 6.225 126.448 120.200 0.038 0.000 2.585 228 E HA -0.249 4.280 4.350 -0.027 -0.195 0.252 228 E C -0.026 176.559 176.600 -0.026 0.000 0.981 228 E CA 1.344 57.726 56.400 -0.029 0.000 0.943 228 E CB 0.029 29.675 29.700 -0.091 0.000 0.923 228 E HN 0.364 8.747 8.360 0.039 0.000 0.486 229 K N 7.170 127.544 120.400 -0.043 0.000 2.063 229 K HA -0.320 3.975 4.320 -0.042 0.000 0.208 229 K C 0.514 177.089 176.600 -0.042 0.000 1.048 229 K CA 1.887 58.144 56.287 -0.050 0.000 0.928 229 K CB 0.365 32.818 32.500 -0.079 0.000 0.713 229 K HN 1.113 9.195 8.250 -0.052 0.137 0.442 230 S N -3.595 112.078 115.700 -0.045 0.000 3.650 230 S HA -0.312 4.134 4.470 -0.040 0.000 0.800 230 S C -1.584 172.996 174.600 -0.033 0.000 1.435 230 S CA 0.508 58.685 58.200 -0.038 0.000 1.244 230 S CB -0.714 62.467 63.200 -0.032 0.000 0.437 230 S HN -0.518 7.755 8.310 -0.052 0.006 0.571 231 P HA 0.000 4.406 4.420 -0.024 0.000 0.216 231 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 231 P CB 0.000 31.689 31.700 -0.019 0.000 0.726