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 1qsz_1_A DATA FIRST_RESID 129 DATA SEQUENCE SDTGRPFVEM YSEIPEIIHM TEGRELVIPc RVTSPNITVT LKKFPLDTLI DATA SEQUENCE PDGKRIIWDS RKGFIISNAT YKEIGLLTcE ATVNGHLYKT NYLTHRQTNT DATA SEQUENCE I 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 129 S HA 0.000 4.424 4.470 -0.076 0.000 0.327 129 S C 0.000 174.511 174.600 -0.148 0.000 1.055 129 S CA 0.000 58.140 58.200 -0.099 0.000 1.107 129 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 130 D N 4.430 124.770 120.400 -0.101 0.000 2.149 130 D HA -0.276 4.287 4.640 -0.129 0.000 0.198 130 D C 0.797 177.081 176.300 -0.028 0.000 0.990 130 D CA 2.651 56.604 54.000 -0.078 0.000 0.839 130 D CB 0.061 40.846 40.800 -0.025 0.000 0.948 130 D HN 0.331 8.659 8.370 -0.070 0.000 0.460 131 T N -0.421 114.125 114.554 -0.012 0.000 2.852 131 T HA -0.178 4.217 4.350 0.075 0.000 0.256 131 T C 1.819 176.538 174.700 0.033 0.000 1.038 131 T CA 2.043 64.162 62.100 0.032 0.000 1.141 131 T CB 0.103 68.983 68.868 0.020 0.000 0.869 131 T HN -0.638 7.567 8.240 -0.028 0.018 0.439 132 G N -0.058 108.727 108.800 -0.025 0.000 2.662 132 G HA2 -0.178 3.790 3.960 0.014 0.000 0.215 132 G HA3 -0.178 3.763 3.960 -0.031 0.000 0.215 132 G C -1.434 173.418 174.900 -0.080 0.000 1.310 132 G CA 0.580 45.666 45.100 -0.023 0.000 0.849 132 G HN -0.397 7.867 8.290 -0.044 0.000 0.568 133 R N -2.192 118.176 120.500 -0.219 0.000 2.522 133 R HA 0.272 4.003 4.340 -1.015 0.000 0.273 133 R C -2.707 173.359 176.300 -0.390 0.000 1.133 133 R CA -2.531 53.312 56.100 -0.430 0.000 0.969 133 R CB 2.978 33.227 30.300 -0.086 0.000 1.235 133 R HN -0.838 7.332 8.270 -0.167 0.000 0.433 134 P HA 0.044 4.274 4.420 -0.317 0.000 0.217 134 P C -1.168 175.950 177.300 -0.303 0.000 1.154 134 P CA 0.804 63.637 63.100 -0.444 0.000 0.841 134 P CB 0.841 32.187 31.700 -0.589 0.000 0.788 135 F N -3.668 116.249 119.950 -0.056 0.000 2.538 135 F HA -0.016 4.728 4.527 0.085 -0.166 0.371 135 F C 2.014 177.837 175.800 0.038 0.000 1.087 135 F CA 0.764 58.794 58.000 0.050 0.000 1.250 135 F CB -0.239 38.832 39.000 0.117 0.000 1.110 135 F HN -0.574 7.639 8.300 -0.144 0.000 0.570 136 V N 4.337 124.389 119.914 0.231 0.000 2.331 136 V HA -0.245 3.939 4.120 0.106 0.000 0.242 136 V C -0.226 175.977 176.094 0.182 0.000 1.034 136 V CA 3.086 65.477 62.300 0.150 0.000 1.027 136 V CB 0.505 32.385 31.823 0.096 0.000 0.667 136 V HN 0.459 8.806 8.190 0.261 0.000 0.457 137 E N -0.292 120.048 120.200 0.233 0.000 2.133 137 E HA 0.217 4.670 4.350 0.172 0.000 0.274 137 E C -2.198 174.552 176.600 0.249 0.000 0.930 137 E CA -0.964 55.566 56.400 0.218 0.000 0.770 137 E CB 1.284 31.107 29.700 0.205 0.000 1.104 137 E HN -0.646 7.881 8.360 0.278 0.000 0.403 138 M N 5.953 125.660 119.600 0.178 0.000 2.471 138 M HA 0.301 4.801 4.480 0.032 0.000 0.284 138 M C -1.706 174.678 176.300 0.140 0.000 1.203 138 M CA -0.730 54.630 55.300 0.099 0.000 0.915 138 M CB 3.563 36.209 32.600 0.077 0.000 1.734 138 M HN 0.216 8.602 8.290 0.159 0.000 0.485 139 Y N 3.021 123.222 120.300 -0.165 0.000 2.262 139 Y HA 0.053 4.524 4.550 -0.131 0.000 0.402 139 Y C -1.744 174.106 175.900 -0.082 0.000 1.320 139 Y CA -1.393 56.610 58.100 -0.162 0.000 1.895 139 Y CB 0.455 38.749 38.460 -0.277 0.000 1.662 139 Y HN 0.142 8.487 8.280 0.108 0.000 0.671 140 S N -1.760 113.622 115.700 -0.529 0.000 3.334 140 S HA -0.051 4.159 4.470 -0.434 0.000 0.224 140 S C 0.737 174.696 174.600 -1.067 0.000 0.959 140 S CA -0.048 57.791 58.200 -0.602 0.000 0.815 140 S CB 0.588 63.625 63.200 -0.271 0.000 0.861 140 S HN 0.342 8.371 8.310 -0.469 0.000 0.596 141 E N -1.407 118.302 120.200 -0.817 0.000 3.155 141 E HA 0.076 4.055 4.350 -0.618 0.000 0.208 141 E C -0.797 175.657 176.600 -0.244 0.000 1.060 141 E CA -0.302 55.775 56.400 -0.538 0.000 1.522 141 E CB 1.371 30.920 29.700 -0.253 0.000 1.433 141 E HN -0.352 7.687 8.360 -0.535 0.000 0.709 142 I N 3.095 123.584 120.570 -0.135 0.000 2.452 142 I HA 0.140 4.308 4.170 -0.004 0.000 0.287 142 I C -2.113 174.060 176.117 0.094 0.000 1.079 142 I CA -2.263 59.030 61.300 -0.013 0.000 1.387 142 I CB -0.444 37.534 38.000 -0.037 0.000 1.404 142 I HN -0.431 7.670 8.210 -0.181 0.000 0.522 143 P HA -0.165 4.367 4.420 -0.018 -0.122 0.265 143 P C -1.385 175.879 177.300 -0.060 0.000 1.187 143 P CA -0.183 62.914 63.100 -0.006 0.000 0.766 143 P CB 0.493 32.156 31.700 -0.061 0.000 0.820 144 E N 3.743 123.844 120.200 -0.164 0.000 2.328 144 E HA -0.143 4.194 4.350 -0.022 0.000 0.265 144 E C -0.738 175.864 176.600 0.003 0.000 1.057 144 E CA -0.177 56.185 56.400 -0.064 0.000 0.916 144 E CB 0.319 29.980 29.700 -0.065 0.000 0.993 144 E HN -0.125 8.004 8.360 -0.385 0.000 0.446 145 I N 7.357 127.926 120.570 -0.000 0.000 2.372 145 I HA -0.031 4.257 4.170 -0.074 -0.162 0.298 145 I C -0.129 175.965 176.117 -0.037 0.000 1.137 145 I CA -1.822 59.441 61.300 -0.061 0.000 1.314 145 I CB -1.943 35.994 38.000 -0.106 0.000 1.444 145 I HN 0.401 8.617 8.210 0.010 0.000 0.541 146 I N 8.073 128.643 120.570 0.000 0.000 2.322 146 I HA -0.025 4.222 4.170 0.127 0.000 0.292 146 I C -0.865 175.249 176.117 -0.005 0.000 1.060 146 I CA -0.752 60.585 61.300 0.062 0.000 1.309 146 I CB 0.316 38.379 38.000 0.105 0.000 1.415 146 I HN 0.367 8.585 8.210 0.014 0.000 0.492 147 H N 9.093 128.239 119.070 0.127 0.000 3.205 147 H HA 0.165 5.050 4.556 0.243 -0.184 0.262 147 H C -0.076 175.307 175.328 0.092 0.000 1.333 147 H CA 0.060 56.200 56.048 0.153 0.000 1.499 147 H CB -1.319 28.526 29.762 0.139 0.000 1.609 147 H HN 0.415 8.885 8.280 0.317 0.000 0.498 148 M N 2.855 122.522 119.600 0.111 0.000 2.527 148 M HA 0.418 4.945 4.480 0.078 0.000 0.283 148 M C -1.628 174.697 176.300 0.041 0.000 1.188 148 M CA -0.322 55.017 55.300 0.065 0.000 0.941 148 M CB 2.393 35.013 32.600 0.033 0.000 1.498 148 M HN 0.090 8.320 8.290 0.068 0.102 0.510 149 T N -0.047 114.524 114.554 0.028 0.000 3.041 149 T HA 0.309 4.662 4.350 0.005 0.000 0.321 149 T C -0.700 174.009 174.700 0.015 0.000 1.184 149 T CA -0.834 61.277 62.100 0.018 0.000 1.050 149 T CB 2.217 71.101 68.868 0.026 0.000 1.159 149 T HN -0.037 8.221 8.240 0.030 0.000 0.469 150 E N 4.210 124.418 120.200 0.013 0.000 2.409 150 E HA -0.387 4.056 4.350 0.013 -0.085 0.257 150 E C 1.373 177.985 176.600 0.020 0.000 1.150 150 E CA 1.427 57.838 56.400 0.019 0.000 0.942 150 E CB 0.389 30.109 29.700 0.034 0.000 0.979 150 E HN 0.285 8.651 8.360 0.010 0.000 0.447 151 G N 2.538 111.350 108.800 0.019 0.000 2.640 151 G HA2 -0.485 3.487 3.960 0.020 0.000 0.226 151 G HA3 -0.485 3.487 3.960 0.020 0.000 0.226 151 G C -0.426 174.484 174.900 0.016 0.000 1.222 151 G CA 0.809 45.920 45.100 0.019 0.000 0.729 151 G HN 0.768 8.974 8.290 0.017 0.095 0.516 152 R N 1.063 121.573 120.500 0.017 0.000 2.531 152 R HA 0.098 4.448 4.340 0.017 0.000 0.260 152 R C -0.983 175.328 176.300 0.018 0.000 1.144 152 R CA -0.945 55.166 56.100 0.018 0.000 1.171 152 R CB 1.134 31.447 30.300 0.021 0.000 1.199 152 R HN -0.441 7.742 8.270 0.018 0.097 0.594 153 E N -0.434 119.778 120.200 0.021 0.000 2.373 153 E HA -0.137 4.528 4.350 0.022 -0.302 0.267 153 E C -0.946 175.671 176.600 0.028 0.000 1.032 153 E CA 0.589 57.003 56.400 0.023 0.000 0.889 153 E CB 0.638 30.352 29.700 0.023 0.000 0.984 153 E HN 0.147 8.520 8.360 0.021 0.000 0.425 154 L N 8.439 129.680 121.223 0.029 0.000 2.406 154 L HA 0.445 4.806 4.340 0.036 0.000 0.270 154 L C -2.420 174.474 176.870 0.040 0.000 0.982 154 L CA -0.453 54.406 54.840 0.032 0.000 0.843 154 L CB 2.632 44.703 42.059 0.020 0.000 1.225 154 L HN 0.732 8.874 8.230 0.029 0.106 0.412 155 V N 7.458 127.397 119.914 0.042 0.000 2.439 155 V HA 0.258 4.594 4.120 0.069 -0.174 0.282 155 V C -0.343 175.759 176.094 0.015 0.000 1.039 155 V CA -1.056 61.272 62.300 0.046 0.000 0.913 155 V CB 1.378 33.226 31.823 0.041 0.000 0.983 155 V HN 0.145 8.360 8.190 0.042 0.000 0.460 156 I N 6.402 126.972 120.570 -0.000 0.000 2.347 156 I HA 0.455 4.467 4.170 -0.265 0.000 0.283 156 I C -1.881 174.099 176.117 -0.227 0.000 1.058 156 I CA -4.269 56.912 61.300 -0.198 0.000 1.202 156 I CB 0.501 38.377 38.000 -0.206 0.000 1.386 156 I HN 0.317 8.472 8.210 0.089 0.108 0.475 157 P HA 0.384 5.002 4.420 0.039 -0.174 0.247 157 P C -0.744 176.564 177.300 0.013 0.000 1.756 157 P CA -0.844 62.240 63.100 -0.027 0.000 1.117 157 P CB -2.012 29.730 31.700 0.071 0.000 1.869 158 c N -1.034 117.624 118.600 0.096 0.000 2.975 158 c HA 0.600 5.580 4.570 0.379 -0.183 0.234 158 c C -0.295 174.148 174.090 0.588 0.000 1.666 158 c CA -3.258 53.276 56.329 0.342 0.000 1.534 158 c CB -0.093 42.561 42.510 0.240 0.000 2.642 158 c HN -0.265 8.015 8.230 0.141 0.035 0.516 159 R N 0.429 121.159 120.500 0.384 0.000 2.679 159 R HA -0.053 4.499 4.340 0.296 -0.035 0.269 159 R C -1.226 175.228 176.300 0.256 0.000 1.076 159 R CA 0.245 56.500 56.100 0.257 0.000 1.160 159 R CB 0.509 30.837 30.300 0.046 0.000 1.054 159 R HN -0.234 8.198 8.270 0.270 0.000 0.507 160 V N -4.849 115.117 119.914 0.086 0.000 3.126 160 V HA 0.777 5.027 4.120 -0.025 -0.145 0.314 160 V C 0.602 176.655 176.094 -0.069 0.000 1.138 160 V CA -3.178 59.105 62.300 -0.028 0.000 1.034 160 V CB 3.308 35.071 31.823 -0.099 0.000 1.075 160 V HN 0.282 8.462 8.190 -0.016 0.000 0.442 161 T N -3.400 111.105 114.554 -0.082 0.000 2.915 161 T HA -0.267 4.046 4.350 -0.062 0.000 0.269 161 T C 0.405 175.053 174.700 -0.086 0.000 1.071 161 T CA 3.294 65.349 62.100 -0.075 0.000 1.132 161 T CB 0.189 69.014 68.868 -0.071 0.000 0.878 161 T HN 0.041 8.218 8.240 -0.106 0.000 0.479 162 S N -2.625 113.019 115.700 -0.093 0.000 2.537 162 S HA 0.366 4.769 4.470 -0.111 0.000 0.271 162 S C -1.779 172.768 174.600 -0.088 0.000 1.148 162 S CA -2.001 56.144 58.200 -0.093 0.000 0.868 162 S CB 2.827 65.987 63.200 -0.067 0.000 1.115 162 S HN -0.771 7.457 8.310 -0.093 0.027 0.461 163 P HA -0.087 4.267 4.420 -0.111 0.000 0.218 163 P C 0.298 177.612 177.300 0.024 0.000 1.149 163 P CA 2.143 65.187 63.100 -0.092 0.000 0.817 163 P CB 0.367 31.968 31.700 -0.165 0.000 0.785 164 N N -1.781 116.918 118.700 -0.002 0.000 2.137 164 N HA -0.293 4.462 4.740 0.026 0.000 0.190 164 N C 2.319 177.850 175.510 0.035 0.000 1.017 164 N CA 2.458 55.517 53.050 0.016 0.000 0.859 164 N CB -1.011 37.473 38.487 -0.004 0.000 1.002 164 N HN 0.281 8.620 8.380 -0.032 0.022 0.428 165 I N -1.892 118.692 120.570 0.025 0.000 2.194 165 I HA -0.422 3.753 4.170 0.008 0.000 0.246 165 I C -0.137 176.017 176.117 0.062 0.000 1.093 165 I CA 2.283 63.594 61.300 0.018 0.000 1.355 165 I CB 0.335 38.312 38.000 -0.038 0.000 1.046 165 I HN -0.898 7.290 8.210 0.006 0.025 0.413 166 T N -1.277 113.363 114.554 0.143 0.000 2.340 166 T HA -0.394 4.159 4.350 0.338 0.000 0.534 166 T C -1.217 173.541 174.700 0.097 0.000 0.845 166 T CA -0.009 62.200 62.100 0.182 0.000 2.838 166 T CB -0.522 68.418 68.868 0.120 0.000 1.755 166 T HN -0.509 7.725 8.240 0.176 0.111 0.500 167 V N 4.408 124.356 119.914 0.055 0.000 2.686 167 V HA 0.116 4.346 4.120 0.020 -0.097 0.295 167 V C 0.367 176.391 176.094 -0.117 0.000 1.057 167 V CA -0.203 62.063 62.300 -0.056 0.000 1.012 167 V CB 1.151 32.901 31.823 -0.122 0.000 1.006 167 V HN 0.059 8.365 8.190 0.194 0.000 0.477 168 T N 7.663 122.178 114.554 -0.065 0.000 2.779 168 T HA 0.217 4.464 4.350 -0.172 0.000 0.280 168 T C -1.673 172.865 174.700 -0.269 0.000 0.987 168 T CA -1.063 60.952 62.100 -0.142 0.000 0.966 168 T CB 1.834 70.657 68.868 -0.075 0.000 0.933 168 T HN 0.647 8.890 8.240 0.006 0.000 0.442 169 L N 8.610 129.496 121.223 -0.562 0.000 2.312 169 L HA 0.144 4.115 4.340 -0.616 0.000 0.287 169 L C -1.624 175.019 176.870 -0.378 0.000 1.091 169 L CA -0.465 53.942 54.840 -0.723 0.000 0.846 169 L CB 0.360 41.580 42.059 -1.399 0.000 1.219 169 L HN 0.630 8.518 8.230 -0.570 0.000 0.439 170 K N 6.395 126.656 120.400 -0.233 0.000 2.148 170 K HA 0.631 4.995 4.320 -0.146 -0.131 0.239 170 K C -0.620 175.910 176.600 -0.116 0.000 1.018 170 K CA -2.401 53.798 56.287 -0.145 0.000 0.923 170 K CB 1.852 34.297 32.500 -0.092 0.000 1.117 170 K HN 0.625 8.751 8.250 -0.207 0.000 0.477 171 K N -1.067 119.291 120.400 -0.069 0.000 2.527 171 K HA 0.322 4.774 4.320 0.012 -0.125 0.260 171 K C -1.904 174.715 176.600 0.032 0.000 0.937 171 K CA -1.144 55.137 56.287 -0.009 0.000 0.826 171 K CB 4.042 36.527 32.500 -0.024 0.000 1.359 171 K HN 0.176 8.381 8.250 -0.075 0.000 0.434 172 F N 6.627 126.550 119.950 -0.045 0.000 2.607 172 F HA -0.087 4.420 4.527 -0.034 0.000 0.374 172 F C -1.474 174.311 175.800 -0.025 0.000 1.104 172 F CA 0.209 58.190 58.000 -0.032 0.000 1.296 172 F CB 0.680 39.665 39.000 -0.025 0.000 1.085 172 F HN 0.186 8.629 8.300 0.239 0.000 0.584 173 P HA -0.056 3.126 4.420 -2.064 0.000 0.214 173 P C -1.250 175.788 177.300 -0.437 0.000 1.167 173 P CA 1.934 64.395 63.100 -1.066 0.000 0.882 173 P CB 0.592 31.764 31.700 -0.880 0.000 0.777 174 L N -3.284 117.781 121.223 -0.265 0.000 3.320 174 L HA 0.249 4.509 4.340 -0.134 0.000 0.331 174 L C -1.665 175.136 176.870 -0.114 0.000 1.306 174 L CA -0.980 53.766 54.840 -0.157 0.000 0.892 174 L CB 0.753 42.728 42.059 -0.140 0.000 1.337 174 L HN -0.650 7.426 8.230 -0.257 0.000 0.604 175 D N 2.654 122.992 120.400 -0.104 0.000 2.329 175 D HA 0.134 4.731 4.640 -0.072 0.000 0.246 175 D C -0.929 175.320 176.300 -0.085 0.000 1.111 175 D CA 0.242 54.194 54.000 -0.079 0.000 0.941 175 D CB 1.723 42.487 40.800 -0.060 0.000 1.169 175 D HN 0.162 8.465 8.370 -0.113 0.000 0.441 176 T N 1.983 116.486 114.554 -0.084 0.000 2.864 176 T HA 0.197 4.473 4.350 -0.123 0.000 0.299 176 T C -0.546 174.087 174.700 -0.111 0.000 1.011 176 T CA -0.326 61.713 62.100 -0.102 0.000 0.975 176 T CB 1.208 70.026 68.868 -0.083 0.000 0.962 176 T HN 0.033 8.230 8.240 -0.072 0.000 0.448 177 L N 8.593 129.722 121.223 -0.157 0.000 2.387 177 L HA 0.200 4.466 4.340 -0.122 0.000 0.267 177 L C -1.101 175.669 176.870 -0.167 0.000 1.197 177 L CA -0.976 53.766 54.840 -0.164 0.000 1.070 177 L CB -1.307 40.627 42.059 -0.209 0.000 1.349 177 L HN 0.508 8.622 8.230 -0.193 0.000 0.422 178 I N 4.205 124.715 120.570 -0.099 0.000 2.668 178 I HA -0.113 4.012 4.170 -0.075 0.000 0.285 178 I C -0.809 175.299 176.117 -0.015 0.000 1.168 178 I CA -1.386 59.879 61.300 -0.059 0.000 1.424 178 I CB 0.030 38.012 38.000 -0.031 0.000 1.377 178 I HN -0.640 7.520 8.210 -0.083 0.000 0.560 179 P HA 0.094 4.697 4.420 0.166 -0.084 0.256 179 P C -1.134 176.238 177.300 0.119 0.000 1.688 179 P CA -0.699 62.495 63.100 0.155 0.000 1.162 179 P CB -1.296 30.592 31.700 0.314 0.000 1.870 180 D N 2.414 122.861 120.400 0.077 0.000 2.263 180 D HA -0.279 4.389 4.640 0.048 0.000 0.208 180 D C 1.370 177.710 176.300 0.066 0.000 0.971 180 D CA 0.401 54.435 54.000 0.056 0.000 0.867 180 D CB -0.208 40.612 40.800 0.032 0.000 0.929 180 D HN -0.275 8.104 8.370 0.061 0.027 0.492 181 G N -1.308 107.546 108.800 0.090 0.000 2.176 181 G HA2 -0.420 3.600 3.960 0.099 0.000 0.252 181 G HA3 -0.420 3.584 3.960 0.073 0.000 0.252 181 G C -0.588 174.344 174.900 0.052 0.000 1.024 181 G CA 0.509 45.657 45.100 0.080 0.000 0.755 181 G HN -0.018 8.301 8.290 0.115 0.041 0.507 182 K N -2.289 118.140 120.400 0.048 0.000 2.763 182 K HA 0.160 4.497 4.320 0.028 0.000 0.207 182 K C 0.282 176.901 176.600 0.032 0.000 1.532 182 K CA 0.328 56.635 56.287 0.032 0.000 1.059 182 K CB 1.734 34.249 32.500 0.024 0.000 1.854 182 K HN -0.116 8.423 8.250 0.056 -0.255 0.497 183 R N -0.017 120.501 120.500 0.031 0.000 2.048 183 R HA 0.047 4.401 4.340 0.023 0.000 0.221 183 R C -0.251 176.078 176.300 0.047 0.000 1.174 183 R CA 1.944 58.060 56.100 0.026 0.000 0.971 183 R CB 1.978 32.283 30.300 0.008 0.000 0.863 183 R HN -0.004 8.610 8.270 0.031 -0.325 0.439 184 I N -0.250 120.357 120.570 0.062 0.000 2.260 184 I HA 0.024 4.377 4.170 0.119 -0.111 0.297 184 I C -1.357 174.862 176.117 0.170 0.000 1.143 184 I CA -0.307 61.062 61.300 0.113 0.000 1.271 184 I CB -1.064 36.988 38.000 0.086 0.000 1.461 184 I HN -0.562 8.105 8.210 0.048 -0.428 0.530 185 I N 6.352 127.021 120.570 0.165 0.000 2.304 185 I HA 0.136 4.395 4.170 0.149 0.000 0.291 185 I C -1.269 174.977 176.117 0.215 0.000 1.018 185 I CA -1.030 60.360 61.300 0.150 0.000 1.260 185 I CB 1.241 39.283 38.000 0.071 0.000 1.390 185 I HN 0.479 8.677 8.210 0.139 0.095 0.475 186 W N 9.580 130.856 121.300 -0.040 0.000 2.422 186 W HA 0.025 4.395 4.660 -0.485 0.000 0.349 186 W C -1.713 174.642 176.519 -0.272 0.000 1.062 186 W CA -1.532 55.645 57.345 -0.279 0.000 1.497 186 W CB 0.510 29.826 29.460 -0.241 0.000 1.407 186 W HN 0.525 8.887 8.180 0.303 0.000 0.393 187 D N 9.106 129.251 120.400 -0.426 0.000 2.411 187 D HA 0.187 4.486 4.640 -0.569 0.000 0.225 187 D C 0.503 176.149 176.300 -1.090 0.000 1.156 187 D CA -1.488 52.153 54.000 -0.599 0.000 0.874 187 D CB 0.429 41.059 40.800 -0.283 0.000 1.034 187 D HN -0.182 8.088 8.370 -0.167 0.000 0.502 188 S N 5.819 120.619 115.700 -1.501 0.000 2.402 188 S HA -0.350 2.607 4.470 -2.521 0.000 0.233 188 S C 1.148 175.358 174.600 -0.651 0.000 1.030 188 S CA 2.666 59.989 58.200 -1.462 0.000 1.003 188 S CB -0.036 62.605 63.200 -0.932 0.000 0.813 188 S HN 0.304 7.848 8.310 -1.277 0.000 0.477 189 R N -1.873 118.361 120.500 -0.443 0.000 2.466 189 R HA 0.349 4.580 4.340 -0.182 0.000 0.279 189 R C -0.336 175.865 176.300 -0.166 0.000 0.976 189 R CA -1.087 54.872 56.100 -0.235 0.000 1.081 189 R CB -0.735 29.452 30.300 -0.188 0.000 1.215 189 R HN -0.368 7.783 8.270 -0.483 -0.171 0.546 190 K N -1.404 118.886 120.400 -0.184 0.000 3.010 190 K HA 0.036 4.329 4.320 -0.046 0.000 0.205 190 K C -1.652 174.932 176.600 -0.025 0.000 1.704 190 K CA 0.379 56.616 56.287 -0.085 0.000 1.297 190 K CB 3.516 35.966 32.500 -0.084 0.000 2.032 190 K HN 0.021 7.923 8.250 -0.300 0.169 0.573 191 G N -3.382 105.395 108.800 -0.037 0.000 2.343 191 G HA2 0.056 4.172 3.960 0.261 0.000 0.289 191 G HA3 0.056 4.149 3.960 0.107 -0.069 0.289 191 G C -2.724 172.275 174.900 0.165 0.000 1.295 191 G CA 0.290 45.466 45.100 0.127 0.000 0.869 191 G HN -0.374 7.817 8.290 -0.166 0.000 0.522 192 F N -0.125 119.987 119.950 0.271 0.000 2.404 192 F HA 0.186 5.072 4.527 0.384 -0.129 0.359 192 F C 0.238 176.092 175.800 0.090 0.000 1.134 192 F CA 0.590 58.724 58.000 0.224 0.000 1.160 192 F CB 0.619 39.659 39.000 0.066 0.000 1.186 192 F HN -0.269 8.301 8.300 0.450 0.000 0.526 193 I N 5.384 126.081 120.570 0.213 0.000 2.260 193 I HA 0.009 4.237 4.170 0.097 0.000 0.297 193 I C -0.709 175.475 176.117 0.112 0.000 1.143 193 I CA -0.115 61.255 61.300 0.117 0.000 1.271 193 I CB -0.495 37.542 38.000 0.062 0.000 1.461 193 I HN 0.927 9.259 8.210 0.203 0.000 0.530 194 I N 9.018 129.642 120.570 0.091 0.000 2.293 194 I HA 0.080 4.464 4.170 0.059 -0.179 0.299 194 I C 0.721 176.859 176.117 0.035 0.000 1.153 194 I CA -0.243 61.089 61.300 0.053 0.000 1.302 194 I CB -1.850 36.164 38.000 0.024 0.000 1.460 194 I HN 0.731 8.994 8.210 0.088 0.000 0.552 195 S N 7.939 123.659 115.700 0.033 0.000 2.383 195 S HA -0.268 4.217 4.470 0.025 0.000 0.229 195 S C -0.131 174.479 174.600 0.016 0.000 1.030 195 S CA 2.570 60.784 58.200 0.024 0.000 1.002 195 S CB 0.245 63.459 63.200 0.022 0.000 0.829 195 S HN 0.180 8.515 8.310 0.041 0.000 0.467 196 N N 1.573 120.279 118.700 0.010 0.000 2.626 196 N HA 0.149 5.062 4.740 0.008 -0.168 0.242 196 N C -2.043 173.461 175.510 -0.010 0.000 1.005 196 N CA -1.160 51.892 53.050 0.003 0.000 0.905 196 N CB 1.165 39.654 38.487 0.003 0.000 1.128 196 N HN -0.633 7.752 8.380 0.009 0.000 0.512 197 A N 6.789 129.606 122.820 -0.006 0.000 2.462 197 A HA 0.210 4.510 4.320 -0.033 0.000 0.243 197 A C -0.938 176.628 177.584 -0.031 0.000 1.076 197 A CA 0.094 52.119 52.037 -0.020 0.000 0.773 197 A CB 1.004 20.001 19.000 -0.004 0.000 1.010 197 A HN 0.690 8.842 8.150 0.004 0.000 0.493 198 T N 0.053 114.561 114.554 -0.076 0.000 2.804 198 T HA 0.695 5.160 4.350 -0.002 -0.116 0.290 198 T C 1.563 176.193 174.700 -0.116 0.000 1.099 198 T CA -2.415 59.624 62.100 -0.103 0.000 1.011 198 T CB 2.532 71.251 68.868 -0.247 0.000 1.291 198 T HN 0.099 8.543 8.240 -0.097 -0.262 0.523 199 Y N -1.366 118.929 120.300 -0.008 0.000 2.241 199 Y HA -0.321 4.221 4.550 -0.014 0.000 0.286 199 Y C 1.234 177.129 175.900 -0.008 0.000 1.166 199 Y CA 2.564 60.658 58.100 -0.010 0.000 1.203 199 Y CB -1.321 37.133 38.460 -0.008 0.000 0.977 199 Y HN 0.369 8.803 8.280 0.186 -0.042 0.529 200 K N -1.921 118.092 120.400 -0.646 0.000 2.281 200 K HA -0.271 3.908 4.320 -0.235 0.000 0.203 200 K C 1.023 177.524 176.600 -0.165 0.000 1.046 200 K CA 2.425 58.478 56.287 -0.389 0.000 0.938 200 K CB -0.162 32.049 32.500 -0.482 0.000 0.737 200 K HN -0.686 6.844 8.250 -1.146 0.033 0.458 201 E N -2.610 117.510 120.200 -0.132 0.000 2.651 201 E HA 0.202 4.513 4.350 -0.065 0.000 0.213 201 E C -1.582 175.001 176.600 -0.028 0.000 1.028 201 E CA -1.013 55.345 56.400 -0.071 0.000 1.183 201 E CB -0.367 29.291 29.700 -0.070 0.000 1.188 201 E HN -0.282 7.820 8.360 -0.162 0.160 0.444 202 I N 0.750 121.319 120.570 -0.002 0.000 2.371 202 I HA 0.380 4.706 4.170 0.003 -0.154 0.282 202 I C -0.645 175.489 176.117 0.028 0.000 1.031 202 I CA -0.834 60.475 61.300 0.015 0.000 1.180 202 I CB 0.057 38.075 38.000 0.030 0.000 1.336 202 I HN -0.285 7.860 8.210 0.002 0.066 0.467 203 G N 6.452 115.266 108.800 0.023 0.000 2.351 203 G HA2 -0.061 3.910 3.960 0.019 0.000 0.279 203 G HA3 -0.061 3.927 3.960 0.047 0.000 0.279 203 G C -2.651 172.262 174.900 0.021 0.000 1.297 203 G CA 0.236 45.352 45.100 0.028 0.000 0.886 203 G HN 0.287 8.587 8.290 0.017 0.000 0.493 204 L N 1.370 122.604 121.223 0.018 0.000 2.401 204 L HA 0.244 4.580 4.340 -0.007 0.000 0.283 204 L C -0.997 175.902 176.870 0.049 0.000 1.151 204 L CA -0.155 54.689 54.840 0.007 0.000 0.942 204 L CB -0.373 41.647 42.059 -0.065 0.000 1.283 204 L HN 0.246 8.493 8.230 0.028 0.000 0.442 205 L N 7.881 129.125 121.223 0.036 0.000 2.453 205 L HA 0.157 4.590 4.340 -0.004 -0.095 0.261 205 L C -0.196 176.691 176.870 0.027 0.000 1.179 205 L CA 1.010 55.860 54.840 0.018 0.000 0.813 205 L CB 1.121 43.176 42.059 -0.006 0.000 1.110 205 L HN 0.582 8.839 8.230 0.045 0.000 0.466 206 T N 3.136 117.680 114.554 -0.017 0.000 3.170 206 T HA 0.417 4.909 4.350 -0.039 -0.165 0.315 206 T C -1.193 173.471 174.700 -0.060 0.000 0.967 206 T CA -0.456 61.620 62.100 -0.041 0.000 1.024 206 T CB 1.405 70.243 68.868 -0.051 0.000 1.018 206 T HN 0.573 8.675 8.240 -0.061 0.101 0.449 207 c N 7.606 126.198 118.600 -0.014 0.000 2.585 207 c HA 0.121 4.766 4.570 -0.085 -0.126 0.406 207 c C -0.731 173.429 174.090 0.117 0.000 1.312 207 c CA -0.188 56.158 56.329 0.029 0.000 1.924 207 c CB -1.045 41.569 42.510 0.174 0.000 2.578 207 c HN 0.798 9.065 8.230 0.062 0.000 0.580 208 E N 3.250 123.549 120.200 0.166 0.000 2.293 208 E HA 0.707 5.361 4.350 0.274 -0.139 0.270 208 E C -2.015 174.736 176.600 0.251 0.000 0.879 208 E CA -1.345 55.181 56.400 0.209 0.000 0.756 208 E CB 4.579 34.325 29.700 0.078 0.000 1.208 208 E HN 0.724 9.131 8.360 0.078 0.000 0.428 209 A N 3.038 126.043 122.820 0.309 0.000 2.547 209 A HA 0.544 4.949 4.320 0.141 0.000 0.279 209 A C -2.042 175.707 177.584 0.274 0.000 1.088 209 A CA 0.275 52.445 52.037 0.222 0.000 0.796 209 A CB 2.694 21.757 19.000 0.105 0.000 1.308 209 A HN 0.868 9.246 8.150 0.381 0.000 0.415 210 T N 9.487 124.148 114.554 0.177 0.000 3.176 210 T HA 0.152 4.824 4.350 0.184 -0.212 0.301 210 T C 0.059 174.864 174.700 0.174 0.000 1.115 210 T CA 0.056 62.251 62.100 0.159 0.000 1.027 210 T CB -0.603 68.310 68.868 0.076 0.000 1.063 210 T HN 0.317 8.633 8.240 0.126 0.000 0.669 211 V N 7.133 127.216 119.914 0.282 0.000 2.388 211 V HA -0.125 4.078 4.120 0.137 0.000 0.217 211 V C 0.854 177.060 176.094 0.186 0.000 1.085 211 V CA 1.377 63.807 62.300 0.217 0.000 1.092 211 V CB 0.552 32.498 31.823 0.205 0.000 0.695 211 V HN -0.468 8.000 8.190 0.464 0.000 0.482 212 N N 1.802 120.644 118.700 0.238 0.000 3.303 212 N HA -0.060 4.748 4.740 0.114 0.000 0.304 212 N C -0.059 175.541 175.510 0.150 0.000 1.302 212 N CA -0.315 52.832 53.050 0.162 0.000 1.213 212 N CB -1.775 36.802 38.487 0.150 0.000 1.481 212 N HN -0.035 8.564 8.380 0.366 0.000 0.546 213 G N 0.052 108.922 108.800 0.117 0.000 2.356 213 G HA2 -0.397 3.597 3.960 0.058 0.000 0.296 213 G HA3 -0.397 3.601 3.960 0.063 0.000 0.296 213 G C -1.494 173.454 174.900 0.080 0.000 1.022 213 G CA 1.012 46.159 45.100 0.078 0.000 0.961 213 G HN -0.162 8.130 8.290 0.112 0.065 0.510 214 H N -0.391 118.644 119.070 -0.059 0.000 3.149 214 H HA 0.060 4.508 4.556 -0.180 0.000 0.334 214 H C -1.795 173.366 175.328 -0.279 0.000 1.000 214 H CA -1.362 54.546 56.048 -0.234 0.000 1.415 214 H CB 2.499 32.009 29.762 -0.420 0.000 1.819 214 H HN -0.385 7.974 8.280 0.148 0.009 0.486 215 L N 7.884 128.869 121.223 -0.397 0.000 2.623 215 L HA -0.163 4.194 4.340 0.028 0.000 0.281 215 L C -1.739 175.071 176.870 -0.100 0.000 1.150 215 L CA -0.068 54.678 54.840 -0.157 0.000 0.965 215 L CB -0.975 41.001 42.059 -0.138 0.000 1.303 215 L HN 0.349 8.276 8.230 -0.505 0.000 0.467 216 Y N 7.870 128.377 120.300 0.346 0.000 2.316 216 Y HA 0.009 4.840 4.550 0.469 0.000 0.331 216 Y C -0.827 175.338 175.900 0.443 0.000 1.083 216 Y CA 0.131 58.511 58.100 0.467 0.000 1.206 216 Y CB 0.876 39.646 38.460 0.517 0.000 1.195 216 Y HN 0.550 9.110 8.280 0.466 0.000 0.497 217 K N 0.558 121.204 120.400 0.410 0.000 2.555 217 K HA 0.875 5.417 4.320 0.144 -0.136 0.279 217 K C -1.732 174.733 176.600 -0.224 0.000 0.986 217 K CA -1.817 54.529 56.287 0.098 0.000 0.880 217 K CB 4.344 36.880 32.500 0.060 0.000 1.474 217 K HN 0.110 8.603 8.250 0.404 0.000 0.433 218 T N -0.355 113.889 114.554 -0.516 0.000 3.041 218 T HA 0.280 3.738 4.350 -1.487 0.000 0.321 218 T C -2.531 171.679 174.700 -0.817 0.000 1.184 218 T CA -1.176 60.404 62.100 -0.866 0.000 1.050 218 T CB 2.237 70.738 68.868 -0.611 0.000 1.159 218 T HN 0.649 8.668 8.240 -0.369 0.000 0.469 219 N N 4.081 121.957 118.700 -1.373 0.000 2.417 219 N HA 0.569 5.226 4.740 -0.381 -0.146 0.300 219 N C -1.119 173.874 175.510 -0.861 0.000 1.102 219 N CA -0.281 52.299 53.050 -0.784 0.000 0.886 219 N CB 2.421 40.538 38.487 -0.617 0.000 1.203 219 N HN 0.175 7.128 8.380 -2.379 0.000 0.496 220 Y N -0.938 119.265 120.300 -0.162 0.000 2.317 220 Y HA 0.185 4.837 4.550 -0.057 -0.136 0.325 220 Y C -1.623 174.239 175.900 -0.062 0.000 1.066 220 Y CA -1.000 57.050 58.100 -0.083 0.000 1.203 220 Y CB 2.531 40.954 38.460 -0.062 0.000 1.127 220 Y HN 0.954 9.230 8.280 -0.007 0.000 0.451 221 L N 5.371 126.614 121.223 0.033 0.000 2.295 221 L HA 0.397 4.905 4.340 0.009 -0.162 0.288 221 L C -0.642 176.247 176.870 0.031 0.000 1.079 221 L CA -1.081 53.765 54.840 0.011 0.000 0.830 221 L CB 1.339 43.380 42.059 -0.032 0.000 1.200 221 L HN 0.430 8.560 8.230 -0.004 0.098 0.438 222 T N 5.975 120.552 114.554 0.039 0.000 2.992 222 T HA 0.177 4.694 4.350 0.040 -0.143 0.299 222 T C -0.770 173.947 174.700 0.029 0.000 1.027 222 T CA -1.524 60.597 62.100 0.035 0.000 1.001 222 T CB -0.359 68.524 68.868 0.025 0.000 1.005 222 T HN 0.662 8.923 8.240 0.035 0.000 0.599 223 H N 6.961 125.976 119.070 -0.091 0.000 2.723 223 H HA 0.070 4.590 4.556 -0.059 0.000 0.294 223 H C -1.654 173.646 175.328 -0.046 0.000 1.079 223 H CA -1.358 54.632 56.048 -0.097 0.000 1.411 223 H CB 1.700 31.338 29.762 -0.207 0.000 1.439 223 H HN 0.253 8.563 8.280 0.050 0.000 0.474 224 R N 8.651 128.893 120.500 -0.431 0.000 2.401 224 R HA -0.090 4.336 4.340 -0.155 -0.179 0.299 224 R C 0.700 176.681 176.300 -0.532 0.000 1.064 224 R CA 0.296 56.199 56.100 -0.328 0.000 1.000 224 R CB 0.707 30.897 30.300 -0.184 0.000 0.973 224 R HN 0.798 8.846 8.270 -0.369 0.000 0.438 225 Q N 8.479 128.191 119.800 -0.146 0.000 3.159 225 Q HA 0.187 4.594 4.340 0.111 0.000 0.280 225 Q C 0.348 176.346 176.000 -0.003 0.000 1.403 225 Q CA -0.688 55.133 55.803 0.031 0.000 0.957 225 Q CB -2.007 26.834 28.738 0.172 0.000 1.729 225 Q HN 0.203 8.450 8.270 -0.038 0.000 0.551 226 T N 1.048 115.563 114.554 -0.066 0.000 1.913 226 T HA -0.571 3.742 4.350 -0.062 0.000 0.148 226 T C 0.417 175.114 174.700 -0.005 0.000 1.823 226 T CA 3.289 65.367 62.100 -0.036 0.000 0.907 226 T CB -0.836 68.028 68.868 -0.007 0.000 0.790 226 T HN 0.248 8.314 8.240 -0.179 0.067 0.414 227 N N 1.852 120.560 118.700 0.013 0.000 2.807 227 N HA 0.054 4.801 4.740 0.010 0.000 0.259 227 N C -0.745 174.777 175.510 0.020 0.000 1.149 227 N CA -1.248 51.812 53.050 0.015 0.000 1.042 227 N CB -0.918 37.579 38.487 0.017 0.000 1.367 227 N HN 0.125 8.519 8.380 0.022 0.000 0.516 228 T N 5.643 120.208 114.554 0.018 0.000 4.219 228 T HA -0.021 4.347 4.350 0.029 0.000 0.263 228 T C -0.303 174.408 174.700 0.019 0.000 1.217 228 T CA 0.594 62.708 62.100 0.023 0.000 1.145 228 T CB -0.678 68.204 68.868 0.023 0.000 1.298 228 T HN -0.246 8.002 8.240 0.013 0.000 0.999 229 I N 0.000 120.581 120.570 0.018 0.000 2.984 229 I HA 0.000 4.178 4.170 0.013 0.000 0.288 229 I CA 0.000 61.309 61.300 0.014 0.000 1.566 229 I CB 0.000 38.008 38.000 0.013 0.000 1.214 229 I HN 0.000 8.179 8.210 0.020 0.043 0.494