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 2k9k_1_A DATA FIRST_RESID 101 DATA SEQUENCE DHPFTSAPTF GDFGSNQQAM PLYRVEPVYP SRALKRGVEG FVTLSFTIDT DATA SEQUENCE TGKAVDINVV DANPKRMFER EAMQALKKWK YQPQIVDGKA IEQPGQTVTV DATA SEQUENCE EFKIAK 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 101 D HA 0.000 4.554 4.640 -0.144 0.000 0.175 101 D C 0.000 176.088 176.300 -0.354 0.000 2.045 101 D CA 0.000 53.867 54.000 -0.222 0.000 0.868 101 D CB 0.000 40.715 40.800 -0.141 0.000 0.688 102 H N 0.846 119.880 119.070 -0.059 0.000 2.317 102 H HA 0.258 4.771 4.556 -0.072 0.000 0.231 102 H C -1.684 173.598 175.328 -0.077 0.000 1.442 102 H CA -1.804 54.207 56.048 -0.062 0.000 1.336 102 H CB 0.325 30.066 29.762 -0.036 0.000 1.533 102 H HN 0.083 8.367 8.280 0.006 0.000 0.522 103 P HA -0.035 4.337 4.420 -0.081 0.000 0.288 103 P C -0.593 176.617 177.300 -0.151 0.000 1.291 103 P CA -0.843 62.148 63.100 -0.182 0.000 0.766 103 P CB 0.607 32.044 31.700 -0.438 0.000 1.242 104 F N -4.152 115.812 119.950 0.024 0.000 2.545 104 F HA -0.031 4.508 4.527 0.021 0.000 0.348 104 F C -0.797 175.012 175.800 0.015 0.000 1.163 104 F CA -0.987 57.024 58.000 0.018 0.000 1.331 104 F CB -0.327 38.680 39.000 0.011 0.000 1.138 104 F HN -0.281 7.773 8.300 -0.411 0.000 0.602 105 T N 4.375 119.080 114.554 0.252 0.000 2.765 105 T HA -0.140 4.254 4.350 0.073 0.000 0.284 105 T C -0.659 174.178 174.700 0.228 0.000 0.946 105 T CA 1.579 63.773 62.100 0.155 0.000 1.185 105 T CB -0.015 68.919 68.868 0.111 0.000 0.887 105 T HN 0.120 8.512 8.240 0.253 0.000 0.532 106 S N 3.023 118.794 115.700 0.118 0.000 2.615 106 S HA 0.240 4.788 4.470 0.131 0.000 0.268 106 S C -1.641 172.975 174.600 0.027 0.000 1.146 106 S CA -0.243 58.037 58.200 0.133 0.000 0.818 106 S CB 1.360 64.756 63.200 0.327 0.000 1.111 106 S HN 0.027 8.355 8.310 0.031 0.000 0.465 107 A N 0.976 123.810 122.820 0.023 0.000 2.594 107 A HA 0.850 5.147 4.320 -0.038 0.000 0.291 107 A C -2.656 174.906 177.584 -0.037 0.000 1.105 107 A CA -1.140 50.886 52.037 -0.018 0.000 0.694 107 A CB 0.216 19.209 19.000 -0.012 0.000 1.291 107 A HN 0.406 8.586 8.150 0.049 0.000 0.410 108 P HA 0.329 4.661 4.420 -0.146 0.000 0.273 108 P C -1.102 176.124 177.300 -0.124 0.000 1.250 108 P CA 0.042 63.068 63.100 -0.122 0.000 0.793 108 P CB 1.181 32.803 31.700 -0.130 0.000 1.011 109 T N -2.591 111.828 114.554 -0.225 0.000 3.252 109 T HA 0.051 4.367 4.350 -0.055 0.000 0.233 109 T C 0.039 174.695 174.700 -0.072 0.000 0.975 109 T CA 0.090 62.098 62.100 -0.154 0.000 1.318 109 T CB 0.255 69.014 68.868 -0.182 0.000 1.014 109 T HN 0.220 8.246 8.240 -0.356 0.000 0.418 110 F N 0.717 120.629 119.950 -0.063 0.000 2.712 110 F HA 0.413 4.917 4.527 -0.039 0.000 0.367 110 F C -1.017 174.752 175.800 -0.051 0.000 1.132 110 F CA -1.960 56.004 58.000 -0.060 0.000 1.066 110 F CB 0.690 39.637 39.000 -0.089 0.000 1.416 110 F HN -0.548 7.107 8.300 -1.075 0.000 0.515 111 G N -0.644 108.335 108.800 0.299 0.000 2.371 111 G HA2 0.063 4.072 3.960 0.082 0.000 0.326 111 G HA3 0.063 4.135 3.960 0.187 0.000 0.326 111 G C -1.951 173.124 174.900 0.292 0.000 1.127 111 G CA -0.121 45.101 45.100 0.203 0.000 0.885 111 G HN 0.159 8.660 8.290 0.352 0.000 0.477 112 D N -0.325 120.187 120.400 0.186 0.000 2.523 112 D HA 0.273 4.903 4.640 -0.017 0.000 0.236 112 D C -1.714 174.694 176.300 0.181 0.000 1.094 112 D CA -0.069 53.982 54.000 0.085 0.000 0.942 112 D CB 2.125 42.929 40.800 0.007 0.000 1.447 112 D HN 0.098 8.541 8.370 0.121 0.000 0.479 113 F N -0.373 119.588 119.950 0.020 0.000 2.703 113 F HA 0.322 4.852 4.527 0.007 0.000 0.308 113 F C -1.228 174.585 175.800 0.023 0.000 1.126 113 F CA -1.473 56.535 58.000 0.014 0.000 0.959 113 F CB 1.276 40.282 39.000 0.012 0.000 1.297 113 F HN -0.009 7.952 8.300 -0.564 0.000 0.441 114 G N 0.492 109.410 108.800 0.197 0.000 3.003 114 G HA2 0.385 4.392 3.960 0.078 0.000 0.293 114 G HA3 0.385 4.393 3.960 0.080 0.000 0.293 114 G C -0.394 174.603 174.900 0.163 0.000 1.553 114 G CA 0.107 45.283 45.100 0.125 0.000 1.078 114 G HN 0.059 8.488 8.290 0.232 0.000 0.550 115 S N 1.292 117.114 115.700 0.202 0.000 2.377 115 S HA -0.183 4.361 4.470 0.123 0.000 0.223 115 S C 0.248 174.910 174.600 0.103 0.000 1.030 115 S CA 0.475 58.762 58.200 0.145 0.000 0.970 115 S CB 0.294 63.583 63.200 0.148 0.000 0.830 115 S HN 0.184 8.649 8.310 0.260 0.000 0.473 116 N N 1.449 120.211 118.700 0.104 0.000 2.345 116 N HA -0.125 4.659 4.740 0.072 0.000 0.243 116 N C -0.904 174.659 175.510 0.087 0.000 1.246 116 N CA 0.648 53.749 53.050 0.086 0.000 0.863 116 N CB 1.112 39.652 38.487 0.087 0.000 1.096 116 N HN -0.172 8.278 8.380 0.118 0.000 0.446 117 Q N 2.537 122.382 119.800 0.075 0.000 2.389 117 Q HA -0.009 4.379 4.340 0.080 0.000 0.244 117 Q C -0.930 175.126 176.000 0.093 0.000 1.056 117 Q CA -0.064 55.784 55.803 0.076 0.000 0.908 117 Q CB -0.373 28.398 28.738 0.054 0.000 1.273 117 Q HN 0.333 8.642 8.270 0.065 0.000 0.471 118 Q N 2.107 121.983 119.800 0.127 0.000 2.552 118 Q HA 0.326 4.871 4.340 0.150 -0.115 0.289 118 Q C -1.597 174.535 176.000 0.219 0.000 1.097 118 Q CA -2.696 53.214 55.803 0.178 0.000 0.812 118 Q CB 2.744 31.619 28.738 0.228 0.000 1.460 118 Q HN -0.520 7.825 8.270 0.124 0.000 0.452 119 A N 1.409 124.420 122.820 0.318 0.000 2.316 119 A HA 0.081 4.611 4.320 0.349 0.000 0.311 119 A C -0.688 177.254 177.584 0.597 0.000 1.339 119 A CA -0.275 52.022 52.037 0.434 0.000 0.960 119 A CB -0.205 19.007 19.000 0.353 0.000 1.152 119 A HN 0.177 8.538 8.150 0.353 0.000 0.547 120 M N 3.806 123.642 119.600 0.394 0.000 2.336 120 M HA 0.613 5.061 4.480 -0.053 0.000 0.342 120 M C -2.626 173.463 176.300 -0.352 0.000 1.128 120 M CA -2.629 52.681 55.300 0.017 0.000 1.016 120 M CB 0.766 33.310 32.600 -0.093 0.000 1.665 120 M HN -0.174 8.328 8.290 0.353 0.000 0.445 121 P HA 0.203 3.627 4.420 -1.661 0.000 0.296 121 P C -0.508 176.411 177.300 -0.635 0.000 1.295 121 P CA -0.163 62.402 63.100 -0.891 0.000 0.754 121 P CB 0.895 32.259 31.700 -0.559 0.000 1.311 122 L N -7.808 113.161 121.223 -0.424 0.000 2.693 122 L HA 0.344 4.537 4.340 -0.244 0.000 0.235 122 L C 0.696 177.518 176.870 -0.081 0.000 1.127 122 L CA 1.071 55.772 54.840 -0.231 0.000 0.914 122 L CB -0.328 41.632 42.059 -0.165 0.000 1.193 122 L HN -0.268 7.740 8.230 -0.370 0.000 0.502 123 Y N 0.949 121.086 120.300 -0.272 0.000 2.467 123 Y HA 0.082 4.546 4.550 -0.144 0.000 0.259 123 Y C -0.730 175.026 175.900 -0.241 0.000 1.084 123 Y CA -0.217 57.767 58.100 -0.192 0.000 1.275 123 Y CB 2.151 40.542 38.460 -0.115 0.000 1.208 123 Y HN -0.417 7.706 8.280 -0.168 0.055 0.511 124 R N -0.137 120.045 120.500 -0.530 0.000 2.513 124 R HA 0.256 4.291 4.340 -0.508 0.000 0.283 124 R C -1.060 174.809 176.300 -0.717 0.000 1.535 124 R CA -0.868 54.809 56.100 -0.704 0.000 1.315 124 R CB -0.330 29.343 30.300 -1.044 0.000 1.163 124 R HN -0.167 7.782 8.270 -0.534 0.000 0.573 125 V N 0.655 120.332 119.914 -0.395 0.000 3.026 125 V HA -0.306 3.617 4.120 -0.328 0.000 0.265 125 V C -0.060 175.914 176.094 -0.200 0.000 1.121 125 V CA 1.336 63.465 62.300 -0.285 0.000 1.142 125 V CB 0.144 31.867 31.823 -0.166 0.000 0.730 125 V HN 0.283 8.287 8.190 -0.309 0.000 0.503 126 E N -2.827 117.287 120.200 -0.142 0.000 2.430 126 E HA 0.205 4.632 4.350 0.127 0.000 0.279 126 E C -2.819 173.991 176.600 0.351 0.000 1.003 126 E CA -3.094 53.356 56.400 0.083 0.000 0.801 126 E CB 1.197 30.922 29.700 0.042 0.000 1.313 126 E HN -0.735 7.437 8.360 -0.201 0.067 0.459 127 P HA 0.083 4.928 4.420 0.709 0.000 0.271 127 P C -1.356 176.184 177.300 0.400 0.000 1.218 127 P CA -0.481 62.946 63.100 0.544 0.000 0.780 127 P CB 1.031 33.036 31.700 0.510 0.000 0.901 128 V N 1.882 121.990 119.914 0.323 0.000 2.421 128 V HA -0.197 4.074 4.120 0.251 0.000 0.271 128 V C -1.379 174.901 176.094 0.310 0.000 1.031 128 V CA -0.262 62.194 62.300 0.259 0.000 1.032 128 V CB 0.054 31.976 31.823 0.165 0.000 1.009 128 V HN 0.051 8.404 8.190 0.273 0.000 0.477 129 Y N 8.409 128.832 120.300 0.205 0.000 2.425 129 Y HA -0.002 4.833 4.550 0.476 0.000 0.331 129 Y C -0.715 175.314 175.900 0.214 0.000 1.157 129 Y CA -1.059 57.198 58.100 0.262 0.000 1.372 129 Y CB 0.411 38.958 38.460 0.146 0.000 1.253 129 Y HN -0.055 8.484 8.280 0.431 0.000 0.536 130 P HA 0.056 4.560 4.420 0.140 0.000 0.296 130 P C -1.282 176.147 177.300 0.214 0.000 1.295 130 P CA -0.591 62.622 63.100 0.189 0.000 0.754 130 P CB 1.655 33.445 31.700 0.151 0.000 1.311 131 S N -1.278 114.510 115.700 0.146 0.000 2.807 131 S HA -0.025 4.538 4.470 0.155 0.000 0.247 131 S C 1.652 176.320 174.600 0.114 0.000 1.078 131 S CA 1.573 59.850 58.200 0.128 0.000 0.867 131 S CB 0.888 64.139 63.200 0.086 0.000 0.797 131 S HN 0.327 8.702 8.310 0.109 0.000 0.515 132 R N 1.696 122.245 120.500 0.082 0.000 2.055 132 R HA -0.162 4.213 4.340 0.058 0.000 0.228 132 R C 1.383 177.735 176.300 0.087 0.000 1.143 132 R CA 3.178 59.314 56.100 0.060 0.000 0.945 132 R CB -0.341 29.970 30.300 0.017 0.000 0.841 132 R HN 0.159 8.469 8.270 0.067 0.000 0.429 133 A N -2.220 120.658 122.820 0.098 0.000 2.032 133 A HA -0.270 4.101 4.320 0.085 0.000 0.221 133 A C 1.381 179.159 177.584 0.322 0.000 1.165 133 A CA 2.668 54.812 52.037 0.178 0.000 0.645 133 A CB -0.841 18.257 19.000 0.163 0.000 0.807 133 A HN 0.335 8.525 8.150 0.066 0.000 0.453 134 L N -4.053 117.342 121.223 0.287 0.000 2.093 134 L HA -0.259 4.299 4.340 0.363 0.000 0.208 134 L C 1.101 178.075 176.870 0.173 0.000 1.085 134 L CA 2.691 57.705 54.840 0.289 0.000 0.755 134 L CB -0.017 42.226 42.059 0.306 0.000 0.904 134 L HN -0.173 8.169 8.230 0.246 0.036 0.435 135 K N -4.765 115.715 120.400 0.132 0.000 2.400 135 K HA -0.153 4.212 4.320 0.076 0.000 0.194 135 K C 1.511 178.158 176.600 0.078 0.000 1.033 135 K CA 1.631 57.969 56.287 0.087 0.000 1.021 135 K CB -0.117 32.423 32.500 0.067 0.000 0.808 135 K HN -0.465 7.761 8.250 0.136 0.105 0.505 136 R N -1.520 119.037 120.500 0.095 0.000 2.147 136 R HA -0.277 4.092 4.340 0.049 0.000 0.225 136 R C 1.142 177.486 176.300 0.074 0.000 1.120 136 R CA 2.307 58.452 56.100 0.076 0.000 0.891 136 R CB 0.349 30.698 30.300 0.083 0.000 0.822 136 R HN -0.241 7.940 8.270 0.122 0.162 0.433 137 G N -4.926 103.935 108.800 0.102 0.000 2.935 137 G HA2 -0.218 3.784 3.960 0.071 0.000 0.213 137 G HA3 -0.218 3.778 3.960 0.061 0.000 0.213 137 G C -1.375 173.584 174.900 0.100 0.000 0.984 137 G CA -0.689 44.460 45.100 0.082 0.000 0.790 137 G HN -0.110 8.268 8.290 0.146 0.000 0.538 138 V N 0.998 120.997 119.914 0.143 0.000 2.686 138 V HA 0.079 4.271 4.120 0.121 0.000 0.295 138 V C -0.719 175.521 176.094 0.244 0.000 1.057 138 V CA -1.554 60.848 62.300 0.170 0.000 1.012 138 V CB 1.290 33.205 31.823 0.153 0.000 1.006 138 V HN -0.385 7.896 8.190 0.153 0.000 0.477 139 E N 7.320 127.632 120.200 0.187 0.000 2.916 139 E HA 0.228 4.740 4.350 0.070 -0.121 0.217 139 E C -0.865 175.852 176.600 0.195 0.000 1.100 139 E CA -1.143 55.339 56.400 0.137 0.000 0.891 139 E CB -0.146 29.604 29.700 0.084 0.000 1.311 139 E HN 0.123 8.577 8.360 0.156 0.000 0.421 140 G N 1.109 110.102 108.800 0.321 0.000 2.935 140 G HA2 -0.004 4.119 3.960 0.272 0.000 0.157 140 G HA3 -0.004 4.173 3.960 0.363 0.000 0.157 140 G C -1.953 173.124 174.900 0.295 0.000 1.712 140 G CA 0.181 45.466 45.100 0.308 0.000 1.071 140 G HN 0.065 8.659 8.290 0.508 0.000 0.539 141 F N -7.128 112.907 119.950 0.141 0.000 2.770 141 F HA 0.433 5.118 4.527 0.097 -0.100 0.313 141 F C -2.622 173.172 175.800 -0.010 0.000 1.154 141 F CA -1.308 56.733 58.000 0.068 0.000 0.923 141 F CB 2.916 41.964 39.000 0.079 0.000 1.301 141 F HN -0.535 7.669 8.300 -0.285 -0.075 0.449 142 V N -5.038 115.020 119.914 0.239 0.000 2.482 142 V HA 0.472 4.569 4.120 -0.039 0.000 0.295 142 V C -1.562 174.669 176.094 0.227 0.000 1.026 142 V CA -1.470 60.878 62.300 0.079 0.000 0.856 142 V CB 1.248 33.010 31.823 -0.103 0.000 1.001 142 V HN 0.173 8.594 8.190 0.385 0.000 0.424 143 T N 9.194 123.883 114.554 0.226 0.000 2.864 143 T HA 0.582 5.296 4.350 0.194 -0.248 0.310 143 T C -1.412 173.365 174.700 0.130 0.000 1.040 143 T CA -0.633 61.588 62.100 0.203 0.000 0.977 143 T CB 0.985 69.997 68.868 0.240 0.000 0.976 143 T HN 0.686 9.033 8.240 0.177 0.000 0.459 144 L N 7.436 128.737 121.223 0.129 0.000 2.341 144 L HA 0.356 4.747 4.340 0.085 0.000 0.278 144 L C -1.771 175.242 176.870 0.237 0.000 1.005 144 L CA -0.605 54.307 54.840 0.121 0.000 0.818 144 L CB 3.104 45.178 42.059 0.024 0.000 1.259 144 L HN 0.096 8.419 8.230 0.156 0.000 0.418 145 S N 3.223 119.041 115.700 0.196 0.000 2.474 145 S HA 0.565 5.277 4.470 0.185 -0.132 0.320 145 S C -0.719 174.024 174.600 0.239 0.000 1.067 145 S CA -1.250 57.060 58.200 0.183 0.000 1.127 145 S CB 0.613 63.866 63.200 0.088 0.000 0.971 145 S HN 0.831 9.115 8.310 0.136 0.107 0.472 146 F N 1.325 121.289 119.950 0.023 0.000 2.611 146 F HA 0.788 5.474 4.527 0.011 -0.152 0.324 146 F C -1.747 174.061 175.800 0.013 0.000 1.061 146 F CA -3.004 55.007 58.000 0.018 0.000 0.954 146 F CB 3.140 42.156 39.000 0.028 0.000 1.301 146 F HN 0.209 8.681 8.300 0.286 0.000 0.482 147 T N -2.235 112.291 114.554 -0.047 0.000 2.797 147 T HA 0.451 4.755 4.350 -0.305 -0.137 0.279 147 T C -0.236 174.412 174.700 -0.087 0.000 0.991 147 T CA -1.723 60.282 62.100 -0.157 0.000 0.979 147 T CB 2.183 71.018 68.868 -0.056 0.000 0.943 147 T HN 0.369 8.702 8.240 0.155 0.000 0.444 148 I N 5.832 126.282 120.570 -0.199 0.000 2.281 148 I HA 0.177 4.496 4.170 0.005 -0.145 0.293 148 I C -0.697 175.373 176.117 -0.080 0.000 1.085 148 I CA -0.596 60.629 61.300 -0.124 0.000 1.257 148 I CB -0.348 37.480 38.000 -0.287 0.000 1.430 148 I HN -0.055 7.979 8.210 -0.293 0.000 0.489 149 D N 8.618 129.009 120.400 -0.014 0.000 2.449 149 D HA -0.145 4.487 4.640 -0.014 0.000 0.236 149 D C 0.827 177.119 176.300 -0.013 0.000 1.149 149 D CA 1.509 55.506 54.000 -0.005 0.000 0.878 149 D CB 1.822 42.636 40.800 0.023 0.000 1.198 149 D HN 0.357 8.648 8.370 0.026 0.095 0.446 150 T N 2.785 117.333 114.554 -0.011 0.000 2.869 150 T HA -0.286 4.053 4.350 -0.018 0.000 0.270 150 T C 0.191 174.898 174.700 0.011 0.000 1.082 150 T CA 3.497 65.593 62.100 -0.007 0.000 1.123 150 T CB -0.139 68.727 68.868 -0.003 0.000 0.856 150 T HN 0.408 8.642 8.240 -0.010 0.000 0.499 151 T N -4.640 109.926 114.554 0.021 0.000 3.324 151 T HA -0.021 4.350 4.350 0.034 0.000 0.250 151 T C 0.522 175.256 174.700 0.057 0.000 1.059 151 T CA -0.672 61.449 62.100 0.036 0.000 0.951 151 T CB -0.754 68.135 68.868 0.035 0.000 1.030 151 T HN -0.479 7.725 8.240 0.018 0.047 0.576 152 G N 1.546 110.379 108.800 0.055 0.000 2.314 152 G HA2 -0.408 3.589 3.960 0.062 0.000 0.292 152 G HA3 -0.408 3.716 3.960 0.141 -0.079 0.292 152 G C -1.609 173.369 174.900 0.129 0.000 1.059 152 G CA 0.596 45.756 45.100 0.100 0.000 0.982 152 G HN 0.051 8.172 8.290 0.028 0.186 0.505 153 K N -0.557 119.900 120.400 0.096 0.000 2.450 153 K HA 0.308 4.718 4.320 0.150 0.000 0.257 153 K C -1.929 174.759 176.600 0.147 0.000 0.953 153 K CA -1.560 54.800 56.287 0.121 0.000 0.844 153 K CB 2.576 35.128 32.500 0.086 0.000 1.103 153 K HN -0.853 7.432 8.250 0.058 0.000 0.429 154 A N 8.296 131.247 122.820 0.218 0.000 2.343 154 A HA 0.382 5.093 4.320 0.382 -0.162 0.305 154 A C -1.017 176.703 177.584 0.225 0.000 1.308 154 A CA -0.957 51.273 52.037 0.321 0.000 0.949 154 A CB -0.230 18.995 19.000 0.375 0.000 1.148 154 A HN 0.682 8.966 8.150 0.222 0.000 0.545 155 V N -1.332 118.712 119.914 0.217 0.000 3.105 155 V HA 0.504 4.691 4.120 0.111 0.000 0.311 155 V C -1.559 174.626 176.094 0.153 0.000 1.282 155 V CA -2.625 59.759 62.300 0.139 0.000 1.065 155 V CB 2.834 34.710 31.823 0.089 0.000 1.136 155 V HN 0.052 8.382 8.190 0.234 0.000 0.469 156 D N -3.743 116.714 120.400 0.095 0.000 2.945 156 D HA -0.298 4.376 4.640 0.056 0.000 0.225 156 D C -1.538 174.825 176.300 0.106 0.000 1.158 156 D CA 1.402 55.452 54.000 0.083 0.000 0.805 156 D CB -0.826 40.018 40.800 0.073 0.000 1.098 156 D HN 0.342 8.755 8.370 0.071 0.000 0.426 157 I N -2.841 117.783 120.570 0.090 0.000 2.948 157 I HA -0.300 3.943 4.170 0.122 0.000 0.284 157 I C -0.688 175.454 176.117 0.041 0.000 1.181 157 I CA 0.256 61.593 61.300 0.061 0.000 1.372 157 I CB -2.544 35.441 38.000 -0.026 0.000 1.443 157 I HN -0.269 7.959 8.210 0.072 0.026 0.554 158 N N 8.546 127.287 118.700 0.068 0.000 2.504 158 N HA 0.239 4.991 4.740 0.019 0.000 0.280 158 N C -1.868 173.669 175.510 0.046 0.000 1.052 158 N CA -0.693 52.382 53.050 0.042 0.000 0.887 158 N CB 3.172 41.685 38.487 0.044 0.000 1.323 158 N HN -0.335 8.117 8.380 0.120 0.000 0.509 159 V N 6.320 126.244 119.914 0.017 0.000 2.614 159 V HA -0.153 4.094 4.120 0.037 -0.106 0.291 159 V C -0.368 175.745 176.094 0.032 0.000 1.049 159 V CA 1.507 63.819 62.300 0.018 0.000 1.038 159 V CB 0.497 32.308 31.823 -0.019 0.000 0.980 159 V HN 0.558 8.747 8.190 -0.001 0.000 0.481 160 V N 6.947 126.896 119.914 0.058 0.000 3.212 160 V HA 0.120 4.267 4.120 0.046 0.000 0.244 160 V C -0.491 175.656 176.094 0.089 0.000 1.151 160 V CA 0.325 62.664 62.300 0.064 0.000 1.119 160 V CB 0.744 32.609 31.823 0.069 0.000 0.838 160 V HN 0.446 8.680 8.190 0.074 0.000 0.470 161 D N -1.927 118.554 120.400 0.135 0.000 2.685 161 D HA 0.118 4.836 4.640 0.131 0.000 0.236 161 D C -2.403 174.041 176.300 0.239 0.000 1.233 161 D CA -0.316 53.822 54.000 0.229 0.000 0.760 161 D CB 2.590 43.614 40.800 0.374 0.000 1.410 161 D HN -0.645 7.801 8.370 0.128 0.000 0.439 162 A N -0.559 122.190 122.820 -0.118 0.000 3.251 162 A HA 0.341 4.288 4.320 -0.672 -0.030 0.303 162 A C -2.200 174.628 177.584 -1.260 0.000 1.144 162 A CA -0.884 50.750 52.037 -0.672 0.000 0.606 162 A CB 2.683 21.491 19.000 -0.320 0.000 1.494 162 A HN -0.121 7.958 8.150 -0.119 0.000 0.653 163 N N -0.183 118.032 118.700 -0.808 0.000 2.207 163 N HA -0.156 4.244 4.740 -0.566 0.000 0.220 163 N C -0.463 174.788 175.510 -0.433 0.000 1.303 163 N CA -0.293 52.420 53.050 -0.561 0.000 0.875 163 N CB -0.569 37.630 38.487 -0.480 0.000 1.094 163 N HN -0.080 7.963 8.380 -0.562 0.000 0.435 164 P HA -0.059 4.288 4.420 -0.122 0.000 0.234 164 P C -1.114 176.086 177.300 -0.166 0.000 1.167 164 P CA 1.017 64.024 63.100 -0.154 0.000 0.763 164 P CB 0.566 32.221 31.700 -0.076 0.000 0.835 165 K N -4.359 115.897 120.400 -0.239 0.000 2.703 165 K HA 0.038 4.247 4.320 -0.185 0.000 0.285 165 K C -2.233 174.185 176.600 -0.303 0.000 1.014 165 K CA -0.990 55.164 56.287 -0.222 0.000 0.858 165 K CB 2.362 34.760 32.500 -0.170 0.000 1.467 165 K HN -0.778 7.208 8.250 -0.312 0.077 0.383 166 R N 1.613 121.964 120.500 -0.248 0.000 3.252 166 R HA -0.224 3.953 4.340 -0.273 0.000 0.333 166 R C -0.504 175.577 176.300 -0.366 0.000 0.722 166 R CA 1.753 57.693 56.100 -0.267 0.000 1.078 166 R CB -0.108 30.080 30.300 -0.186 0.000 0.898 166 R HN 0.168 8.323 8.270 -0.193 0.000 0.379 167 M N 0.281 119.554 119.600 -0.545 0.000 2.144 167 M HA 0.080 4.231 4.480 -0.549 0.000 0.178 167 M C -0.173 175.668 176.300 -0.766 0.000 1.932 167 M CA 1.234 56.040 55.300 -0.823 0.000 1.017 167 M CB 1.213 32.914 32.600 -1.498 0.000 1.497 167 M HN -0.201 7.775 8.290 -0.522 0.000 0.614 168 F N -4.314 115.412 119.950 -0.374 0.000 2.678 168 F HA 0.265 4.550 4.527 -0.404 0.000 0.305 168 F C 1.489 176.985 175.800 -0.508 0.000 1.090 168 F CA -1.059 56.617 58.000 -0.541 0.000 1.272 168 F CB -0.227 38.143 39.000 -1.050 0.000 1.060 168 F HN 0.214 7.939 8.300 -1.490 -0.319 0.576 169 E N 3.032 123.035 120.200 -0.329 0.000 2.072 169 E HA -0.436 3.759 4.350 -0.258 0.000 0.191 169 E C 1.632 178.107 176.600 -0.208 0.000 0.985 169 E CA 3.808 60.051 56.400 -0.261 0.000 0.801 169 E CB -0.242 29.308 29.700 -0.250 0.000 0.750 169 E HN -0.220 7.890 8.360 -0.422 -0.003 0.452 170 R N -3.842 116.544 120.500 -0.191 0.000 2.088 170 R HA -0.341 3.917 4.340 -0.137 0.000 0.232 170 R C 2.098 178.316 176.300 -0.137 0.000 1.136 170 R CA 3.909 59.921 56.100 -0.146 0.000 0.926 170 R CB -0.346 29.879 30.300 -0.125 0.000 0.837 170 R HN 0.101 8.241 8.270 -0.216 0.000 0.429 171 E N -0.861 119.267 120.200 -0.121 0.000 2.097 171 E HA -0.342 4.103 4.350 -0.072 -0.139 0.196 171 E C 2.135 178.649 176.600 -0.143 0.000 1.000 171 E CA 2.637 58.983 56.400 -0.089 0.000 0.804 171 E CB -1.322 28.365 29.700 -0.021 0.000 0.740 171 E HN 0.035 8.321 8.360 -0.123 0.000 0.454 172 A N -1.077 121.632 122.820 -0.184 0.000 1.933 172 A HA -0.256 3.932 4.320 -0.220 0.000 0.218 172 A C 2.091 179.494 177.584 -0.301 0.000 1.175 172 A CA 2.821 54.718 52.037 -0.233 0.000 0.628 172 A CB -0.910 17.954 19.000 -0.228 0.000 0.814 172 A HN -0.247 7.777 8.150 -0.197 0.007 0.444 173 M N -0.880 118.580 119.600 -0.234 0.000 2.098 173 M HA -0.387 3.952 4.480 -0.234 0.000 0.262 173 M C 1.794 177.949 176.300 -0.242 0.000 1.072 173 M CA 3.555 58.724 55.300 -0.220 0.000 1.133 173 M CB 0.190 32.697 32.600 -0.155 0.000 1.344 173 M HN 0.037 8.096 8.290 -0.201 0.110 0.414 174 Q N -1.675 118.008 119.800 -0.195 0.000 2.170 174 Q HA -0.327 3.930 4.340 -0.138 0.000 0.203 174 Q C 2.025 177.884 176.000 -0.235 0.000 0.976 174 Q CA 2.874 58.579 55.803 -0.164 0.000 0.858 174 Q CB -0.515 28.161 28.738 -0.102 0.000 0.907 174 Q HN 0.345 8.513 8.270 -0.169 0.000 0.433 175 A N 1.349 123.952 122.820 -0.361 0.000 1.858 175 A HA -0.256 3.856 4.320 -0.348 0.000 0.216 175 A C 1.981 178.886 177.584 -1.132 0.000 1.190 175 A CA 2.953 54.610 52.037 -0.633 0.000 0.617 175 A CB -0.828 17.779 19.000 -0.656 0.000 0.827 175 A HN 0.256 8.092 8.150 -0.321 0.121 0.443 176 L N -2.015 118.540 121.223 -1.113 0.000 2.129 176 L HA -0.303 3.249 4.340 -1.313 0.000 0.212 176 L C 2.139 178.754 176.870 -0.426 0.000 1.087 176 L CA 2.739 57.005 54.840 -0.957 0.000 0.757 176 L CB -1.308 40.291 42.059 -0.767 0.000 0.896 176 L HN -0.463 7.232 8.230 -0.891 0.000 0.434 177 K N -1.611 118.613 120.400 -0.294 0.000 1.995 177 K HA -0.230 4.048 4.320 -0.072 0.000 0.207 177 K C 1.682 178.286 176.600 0.006 0.000 1.041 177 K CA 2.226 58.451 56.287 -0.104 0.000 0.942 177 K CB 0.342 32.790 32.500 -0.087 0.000 0.731 177 K HN -0.699 7.218 8.250 -0.350 0.123 0.439 178 K N -3.281 117.121 120.400 0.004 0.000 2.218 178 K HA -0.283 4.101 4.320 0.107 0.000 0.205 178 K C 1.355 178.121 176.600 0.276 0.000 1.046 178 K CA 1.845 58.202 56.287 0.117 0.000 0.933 178 K CB -0.142 32.422 32.500 0.106 0.000 0.728 178 K HN -0.369 7.837 8.250 -0.074 0.000 0.454 179 W N -0.636 120.682 121.300 0.031 0.000 2.226 179 W HA -0.157 4.545 4.660 0.069 0.000 0.352 179 W C -0.106 176.474 176.519 0.101 0.000 1.277 179 W CA 0.140 57.518 57.345 0.054 0.000 1.305 179 W CB 0.260 29.725 29.460 0.008 0.000 1.193 179 W HN -0.105 8.048 8.180 0.177 0.133 0.596 180 K N 0.449 121.026 120.400 0.295 0.000 2.507 180 K HA 0.234 4.694 4.320 0.234 0.000 0.252 180 K C -2.237 174.449 176.600 0.143 0.000 0.943 180 K CA -1.621 54.790 56.287 0.208 0.000 0.808 180 K CB 2.051 34.642 32.500 0.151 0.000 1.142 180 K HN -0.009 8.361 8.250 0.201 0.000 0.426 181 Y N 2.997 123.374 120.300 0.128 0.000 2.364 181 Y HA 0.074 4.671 4.550 0.078 0.000 0.340 181 Y C -1.582 174.366 175.900 0.080 0.000 0.975 181 Y CA -0.311 57.853 58.100 0.107 0.000 1.089 181 Y CB 2.940 41.497 38.460 0.162 0.000 1.192 181 Y HN 0.324 8.803 8.280 0.330 0.000 0.454 182 Q N 4.730 124.703 119.800 0.288 0.000 2.256 182 Q HA 0.375 4.813 4.340 0.163 0.000 0.257 182 Q C -1.769 174.374 176.000 0.238 0.000 0.936 182 Q CA -3.798 52.123 55.803 0.195 0.000 0.903 182 Q CB 2.024 30.812 28.738 0.085 0.000 1.263 182 Q HN 0.204 8.567 8.270 0.153 0.000 0.440 183 P HA 0.009 4.494 4.420 0.108 0.000 0.252 183 P C -1.607 175.745 177.300 0.088 0.000 1.694 183 P CA 0.120 63.285 63.100 0.107 0.000 1.163 183 P CB -1.039 30.703 31.700 0.070 0.000 1.934 184 Q N 1.031 120.897 119.800 0.110 0.000 2.320 184 Q HA 0.203 4.577 4.340 0.058 0.000 0.268 184 Q C -1.178 174.868 176.000 0.077 0.000 1.023 184 Q CA -1.361 54.490 55.803 0.079 0.000 0.744 184 Q CB 2.518 31.298 28.738 0.071 0.000 1.246 184 Q HN -0.060 8.274 8.270 0.163 0.034 0.462 185 I N 4.675 125.275 120.570 0.051 0.000 2.363 185 I HA -0.159 4.040 4.170 0.048 0.000 0.292 185 I C -0.362 175.777 176.117 0.037 0.000 1.075 185 I CA 0.494 61.819 61.300 0.041 0.000 1.333 185 I CB 0.015 38.030 38.000 0.026 0.000 1.415 185 I HN 0.290 8.525 8.210 0.042 0.000 0.502 186 V N 8.060 127.999 119.914 0.042 0.000 3.007 186 V HA 0.218 4.354 4.120 0.026 0.000 0.311 186 V C -1.664 174.449 176.094 0.031 0.000 1.120 186 V CA -2.150 60.170 62.300 0.034 0.000 0.980 186 V CB 4.295 36.139 31.823 0.035 0.000 1.033 186 V HN -0.206 8.016 8.190 0.053 0.000 0.429 187 D N 5.038 125.451 120.400 0.023 0.000 2.455 187 D HA -0.131 4.520 4.640 0.019 0.000 0.265 187 D C 0.631 176.946 176.300 0.025 0.000 1.284 187 D CA 1.598 55.610 54.000 0.020 0.000 0.944 187 D CB -0.083 40.726 40.800 0.015 0.000 1.121 187 D HN 0.176 8.558 8.370 0.019 0.000 0.525 188 G N 5.521 114.338 108.800 0.028 0.000 2.981 188 G HA2 -0.263 3.715 3.960 0.030 0.000 0.199 188 G HA3 -0.263 3.718 3.960 0.035 0.000 0.199 188 G C -1.405 173.523 174.900 0.047 0.000 1.586 188 G CA -0.145 44.975 45.100 0.035 0.000 1.162 188 G HN 0.047 8.352 8.290 0.025 0.000 0.538 189 K N 3.235 123.672 120.400 0.063 0.000 2.449 189 K HA 0.401 4.769 4.320 0.080 0.000 0.257 189 K C -2.223 174.430 176.600 0.088 0.000 0.989 189 K CA -1.423 54.921 56.287 0.094 0.000 0.916 189 K CB 0.423 33.016 32.500 0.155 0.000 1.136 189 K HN -0.374 7.911 8.250 0.059 0.000 0.439 190 A N 5.295 128.144 122.820 0.048 0.000 2.637 190 A HA 0.245 4.594 4.320 0.049 0.000 0.258 190 A C -1.680 175.897 177.584 -0.011 0.000 1.250 190 A CA -1.224 50.830 52.037 0.028 0.000 0.931 190 A CB 1.793 20.800 19.000 0.011 0.000 1.488 190 A HN 0.400 8.569 8.150 0.032 0.000 0.464 191 I N -3.103 117.454 120.570 -0.022 0.000 3.217 191 I HA 0.136 4.234 4.170 -0.121 0.000 0.308 191 I C -0.388 175.693 176.117 -0.061 0.000 1.091 191 I CA -2.670 58.593 61.300 -0.061 0.000 1.013 191 I CB 0.583 38.566 38.000 -0.028 0.000 1.250 191 I HN -0.106 8.101 8.210 -0.005 0.000 0.496 192 E N -1.416 118.741 120.200 -0.071 0.000 3.375 192 E HA -0.409 3.907 4.350 -0.056 0.000 0.160 192 E C -1.657 174.899 176.600 -0.074 0.000 1.617 192 E CA 0.603 56.968 56.400 -0.059 0.000 0.787 192 E CB -3.010 26.669 29.700 -0.035 0.000 1.087 192 E HN 0.384 8.696 8.360 -0.080 0.000 0.375 193 Q N -1.227 118.511 119.800 -0.104 0.000 2.961 193 Q HA 0.443 4.731 4.340 -0.087 0.000 0.223 193 Q C -1.890 174.027 176.000 -0.137 0.000 0.859 193 Q CA -3.231 52.502 55.803 -0.118 0.000 0.771 193 Q CB 0.621 29.272 28.738 -0.146 0.000 1.389 193 Q HN -0.392 7.810 8.270 -0.114 0.000 0.460 194 P HA -0.041 4.328 4.420 -0.085 0.000 0.234 194 P C -0.426 176.818 177.300 -0.094 0.000 1.167 194 P CA 0.907 63.958 63.100 -0.083 0.000 0.763 194 P CB -0.208 31.462 31.700 -0.050 0.000 0.835 195 G N -1.569 107.168 108.800 -0.106 0.000 4.928 195 G HA2 0.069 3.978 3.960 -0.084 0.000 0.321 195 G HA3 0.069 3.989 3.960 -0.067 0.000 0.321 195 G C -1.510 173.310 174.900 -0.133 0.000 1.455 195 G CA -0.438 44.605 45.100 -0.096 0.000 1.081 195 G HN -0.623 7.527 8.290 -0.107 0.076 0.569 196 Q N 1.878 121.535 119.800 -0.238 0.000 2.307 196 Q HA 0.251 4.476 4.340 -0.191 0.000 0.262 196 Q C -1.554 174.285 176.000 -0.268 0.000 0.961 196 Q CA -1.094 54.518 55.803 -0.318 0.000 0.882 196 Q CB 1.950 30.338 28.738 -0.582 0.000 1.264 196 Q HN -0.670 7.434 8.270 -0.277 0.000 0.446 197 T N 1.610 116.122 114.554 -0.069 0.000 2.876 197 T HA 0.493 5.099 4.350 0.140 -0.172 0.289 197 T C -1.785 173.021 174.700 0.176 0.000 1.014 197 T CA -2.063 60.085 62.100 0.080 0.000 0.986 197 T CB 2.941 71.847 68.868 0.064 0.000 1.021 197 T HN 0.214 8.423 8.240 -0.052 0.000 0.458 198 V N 4.797 124.880 119.914 0.281 0.000 2.376 198 V HA 0.421 4.692 4.120 0.251 0.000 0.287 198 V C -2.059 174.168 176.094 0.222 0.000 1.015 198 V CA -1.895 60.578 62.300 0.289 0.000 0.834 198 V CB 2.155 34.226 31.823 0.413 0.000 1.001 198 V HN 0.356 8.731 8.190 0.309 0.000 0.428 199 T N 10.410 125.072 114.554 0.180 0.000 2.815 199 T HA 0.680 5.401 4.350 0.197 -0.252 0.289 199 T C -1.258 173.541 174.700 0.165 0.000 1.000 199 T CA -1.401 60.797 62.100 0.162 0.000 0.958 199 T CB 0.761 69.683 68.868 0.089 0.000 0.944 199 T HN 0.250 8.589 8.240 0.165 0.000 0.442 200 V N 4.972 125.019 119.914 0.221 0.000 2.760 200 V HA 0.373 4.576 4.120 0.138 0.000 0.309 200 V C -2.232 174.032 176.094 0.283 0.000 1.077 200 V CA -2.372 60.052 62.300 0.207 0.000 0.910 200 V CB 3.557 35.505 31.823 0.208 0.000 1.008 200 V HN 0.054 8.405 8.190 0.267 0.000 0.424 201 E N 7.457 127.765 120.200 0.180 0.000 2.338 201 E HA 0.003 4.545 4.350 0.320 0.000 0.272 201 E C -0.952 175.752 176.600 0.173 0.000 1.029 201 E CA 0.211 56.735 56.400 0.206 0.000 0.872 201 E CB 0.690 30.455 29.700 0.108 0.000 1.015 201 E HN 0.310 8.728 8.360 0.098 0.000 0.417 202 F N 6.349 126.225 119.950 -0.123 0.000 2.350 202 F HA 0.130 4.601 4.527 -0.093 0.000 0.365 202 F C -1.126 174.553 175.800 -0.201 0.000 1.122 202 F CA -0.755 57.076 58.000 -0.281 0.000 1.139 202 F CB 0.521 38.956 39.000 -0.943 0.000 1.220 202 F HN -0.212 8.265 8.300 0.294 0.000 0.499 203 K N 4.516 124.888 120.400 -0.047 0.000 2.211 203 K HA 0.249 4.636 4.320 -0.027 -0.083 0.275 203 K C -0.801 175.738 176.600 -0.103 0.000 1.024 203 K CA -1.467 54.775 56.287 -0.076 0.000 0.887 203 K CB 1.036 33.458 32.500 -0.131 0.000 1.084 203 K HN 0.097 8.275 8.250 -0.121 0.000 0.463 204 I N 3.745 124.290 120.570 -0.042 0.000 2.752 204 I HA -0.258 3.941 4.170 0.049 0.000 0.287 204 I C 0.441 176.446 176.117 -0.186 0.000 1.188 204 I CA -1.367 59.913 61.300 -0.034 0.000 1.427 204 I CB -0.606 37.413 38.000 0.033 0.000 1.365 204 I HN -0.111 8.269 8.210 -0.009 -0.176 0.585 205 A N 8.437 131.106 122.820 -0.252 0.000 2.547 205 A HA -0.216 3.730 4.320 -0.623 0.000 0.233 205 A C -0.731 176.751 177.584 -0.169 0.000 1.067 205 A CA 0.755 52.586 52.037 -0.343 0.000 0.763 205 A CB 0.299 19.164 19.000 -0.226 0.000 1.007 205 A HN 0.250 8.301 8.150 -0.165 0.000 0.506 206 K N 0.000 120.312 120.400 -0.146 0.000 2.780 206 K HA 0.000 4.287 4.320 -0.054 0.000 0.191 206 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 206 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 206 K HN 0.000 8.133 8.250 -0.195 0.000 0.543