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 1eiw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTAEIRLYIT EGEVEDYRVF LERLEQSGLE WRPATPEDAD AVIVLAGLWG DATA SEQUENCE TRRDEILGAV DLARKSSKPI ITVRPYGLEN VPPELEAVSS EVVGWNPHCI DATA SEQUENCE RDALEDALDV 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 1 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 1 V C 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 T N 1.483 116.036 114.554 -0.003 0.000 3.331 2 T HA 0.301 4.646 4.350 -0.009 0.000 0.381 2 T C -0.687 174.014 174.700 0.003 0.000 1.656 2 T CA -0.336 61.761 62.100 -0.005 0.000 1.453 2 T CB 0.202 69.064 68.868 -0.009 0.000 1.066 2 T HN 0.181 8.421 8.240 -0.001 0.000 0.655 3 A N 2.570 125.395 122.820 0.009 0.000 2.379 3 A HA 0.176 4.506 4.320 0.016 0.000 0.236 3 A C 0.109 177.710 177.584 0.028 0.000 1.272 3 A CA -0.015 52.033 52.037 0.018 0.000 0.886 3 A CB 0.255 19.267 19.000 0.021 0.000 0.962 3 A HN 0.156 8.311 8.150 0.008 0.000 0.504 4 E N -1.060 119.152 120.200 0.021 0.000 2.492 4 E HA -0.257 4.307 4.350 0.054 -0.181 0.266 4 E C -0.827 175.804 176.600 0.053 0.000 1.047 4 E CA 0.302 56.723 56.400 0.034 0.000 0.968 4 E CB 0.317 30.014 29.700 -0.005 0.000 0.960 4 E HN -0.513 7.772 8.360 0.007 0.079 0.452 5 I N -0.153 120.472 120.570 0.090 0.000 2.863 5 I HA 0.202 4.412 4.170 0.067 0.000 0.311 5 I C -0.873 175.313 176.117 0.115 0.000 1.026 5 I CA -1.827 59.528 61.300 0.092 0.000 1.077 5 I CB 3.688 41.748 38.000 0.101 0.000 1.262 5 I HN -0.520 7.764 8.210 0.124 0.000 0.461 6 R N 1.924 122.483 120.500 0.099 0.000 2.205 6 R HA 0.227 4.766 4.340 0.123 -0.125 0.342 6 R C -1.141 175.248 176.300 0.149 0.000 1.058 6 R CA -0.356 55.811 56.100 0.112 0.000 0.904 6 R CB -0.555 29.788 30.300 0.071 0.000 1.089 6 R HN 0.322 8.640 8.270 0.079 0.000 0.471 7 L N 3.748 125.099 121.223 0.214 0.000 2.304 7 L HA 0.938 5.588 4.340 0.184 -0.200 0.268 7 L C -1.479 175.584 176.870 0.322 0.000 1.010 7 L CA -1.302 53.674 54.840 0.227 0.000 0.813 7 L CB 3.794 45.977 42.059 0.208 0.000 1.315 7 L HN 0.143 8.522 8.230 0.248 0.000 0.445 8 Y N -1.013 119.349 120.300 0.103 0.000 2.519 8 Y HA 0.223 4.848 4.550 0.125 0.000 0.336 8 Y C -2.605 173.347 175.900 0.086 0.000 1.089 8 Y CA -0.394 57.765 58.100 0.098 0.000 1.025 8 Y CB 3.618 42.119 38.460 0.068 0.000 1.318 8 Y HN 0.137 8.562 8.280 0.241 0.000 0.452 9 I N 2.337 122.565 120.570 -0.571 0.000 2.828 9 I HA 0.726 4.981 4.170 -0.201 -0.206 0.302 9 I C -0.368 175.395 176.117 -0.589 0.000 1.101 9 I CA -1.893 59.192 61.300 -0.359 0.000 1.031 9 I CB 4.589 42.558 38.000 -0.052 0.000 1.231 9 I HN 0.035 7.706 8.210 -0.899 0.000 0.427 10 T N 3.742 118.055 114.554 -0.402 0.000 2.882 10 T HA 0.118 4.273 4.350 -0.325 0.000 0.287 10 T C -0.399 174.028 174.700 -0.455 0.000 1.014 10 T CA 0.096 61.983 62.100 -0.354 0.000 1.049 10 T CB 1.092 69.820 68.868 -0.234 0.000 1.001 10 T HN 0.111 8.168 8.240 -0.304 0.000 0.525 11 E N 3.393 123.417 120.200 -0.294 0.000 2.283 11 E HA 0.012 4.192 4.350 -0.283 0.000 0.278 11 E C -0.995 175.442 176.600 -0.271 0.000 1.027 11 E CA 0.166 56.421 56.400 -0.242 0.000 0.843 11 E CB 1.105 30.777 29.700 -0.048 0.000 1.062 11 E HN 0.345 8.591 8.360 -0.191 0.000 0.401 12 G N 1.674 110.306 108.800 -0.280 0.000 2.798 12 G HA2 0.335 4.241 3.960 -0.089 0.000 0.286 12 G HA3 0.335 4.186 3.960 -0.182 0.000 0.286 12 G C -1.576 173.385 174.900 0.102 0.000 1.389 12 G CA -0.919 44.114 45.100 -0.110 0.000 0.894 12 G HN 0.105 8.241 8.290 -0.257 0.000 0.488 13 E N -2.049 118.206 120.200 0.091 0.000 2.541 13 E HA 0.282 4.710 4.350 0.130 0.000 0.219 13 E C -0.056 176.607 176.600 0.104 0.000 0.922 13 E CA -0.136 56.326 56.400 0.103 0.000 1.095 13 E CB 1.059 30.796 29.700 0.060 0.000 1.112 13 E HN 0.400 8.793 8.360 0.055 0.000 0.516 14 V N -2.831 117.148 119.914 0.109 0.000 3.376 14 V HA -0.019 4.139 4.120 0.063 0.000 0.303 14 V C 0.811 176.969 176.094 0.107 0.000 1.100 14 V CA -1.648 60.707 62.300 0.093 0.000 1.126 14 V CB 0.648 32.528 31.823 0.095 0.000 1.085 14 V HN -0.744 7.508 8.190 0.104 0.000 0.480 15 E N -0.641 119.589 120.200 0.051 0.000 2.285 15 E HA -0.319 4.053 4.350 0.036 0.000 0.194 15 E C 0.983 177.612 176.600 0.048 0.000 0.997 15 E CA 2.238 58.651 56.400 0.023 0.000 0.845 15 E CB -0.457 29.219 29.700 -0.041 0.000 0.782 15 E HN 0.446 8.820 8.360 0.024 0.000 0.491 16 D N -0.232 120.214 120.400 0.077 0.000 2.178 16 D HA -0.228 4.452 4.640 0.067 0.000 0.201 16 D C 1.630 178.165 176.300 0.392 0.000 0.980 16 D CA 3.020 57.137 54.000 0.194 0.000 0.842 16 D CB -0.713 40.249 40.800 0.270 0.000 0.948 16 D HN 0.471 8.843 8.370 0.062 0.035 0.472 17 Y N 0.449 120.847 120.300 0.162 0.000 2.181 17 Y HA -0.389 4.282 4.550 0.202 0.000 0.288 17 Y C 1.633 177.636 175.900 0.171 0.000 1.146 17 Y CA 2.918 61.117 58.100 0.165 0.000 1.164 17 Y CB -0.200 38.314 38.460 0.090 0.000 0.982 17 Y HN -0.857 7.612 8.280 0.343 0.017 0.515 18 R N -1.687 118.803 120.500 -0.015 0.000 2.061 18 R HA -0.342 3.781 4.340 -0.361 0.000 0.230 18 R C 2.203 178.489 176.300 -0.022 0.000 1.140 18 R CA 3.103 59.110 56.100 -0.154 0.000 0.940 18 R CB -0.765 29.481 30.300 -0.090 0.000 0.839 18 R HN -0.636 7.691 8.270 0.094 0.000 0.429 19 V N 0.539 120.497 119.914 0.072 0.000 2.370 19 V HA -0.411 3.937 4.120 0.050 -0.197 0.252 19 V C 2.087 178.332 176.094 0.251 0.000 1.068 19 V CA 4.501 66.873 62.300 0.120 0.000 1.061 19 V CB -0.261 31.621 31.823 0.098 0.000 0.656 19 V HN -0.329 7.901 8.190 0.067 0.000 0.455 20 F N 0.562 120.614 119.950 0.169 0.000 2.113 20 F HA -0.308 4.330 4.527 0.185 0.000 0.297 20 F C 1.298 177.074 175.800 -0.041 0.000 1.103 20 F CA 2.936 61.004 58.000 0.114 0.000 1.248 20 F CB -0.023 39.027 39.000 0.083 0.000 0.999 20 F HN -0.407 8.063 8.300 0.460 0.106 0.475 21 L N -1.581 119.490 121.223 -0.253 0.000 2.013 21 L HA -0.513 3.431 4.340 -0.660 0.000 0.212 21 L C 2.464 179.143 176.870 -0.318 0.000 1.073 21 L CA 3.407 57.988 54.840 -0.431 0.000 0.753 21 L CB -1.248 40.609 42.059 -0.337 0.000 0.890 21 L HN -0.334 7.778 8.230 -0.077 0.072 0.432 22 E N -1.675 118.427 120.200 -0.164 0.000 2.058 22 E HA -0.492 3.813 4.350 -0.075 0.000 0.194 22 E C 2.289 178.828 176.600 -0.101 0.000 0.997 22 E CA 3.861 60.206 56.400 -0.091 0.000 0.801 22 E CB -0.151 29.529 29.700 -0.033 0.000 0.746 22 E HN -0.341 7.947 8.360 -0.120 0.000 0.450 23 R N -0.407 120.042 120.500 -0.085 0.000 2.097 23 R HA -0.329 4.008 4.340 -0.005 0.000 0.236 23 R C 2.435 178.628 176.300 -0.178 0.000 1.135 23 R CA 2.921 58.986 56.100 -0.057 0.000 0.934 23 R CB -0.337 30.005 30.300 0.071 0.000 0.846 23 R HN -0.582 7.664 8.270 -0.040 0.000 0.431 24 L N -1.812 119.159 121.223 -0.420 0.000 2.089 24 L HA -0.487 3.613 4.340 -0.401 0.000 0.213 24 L C 2.009 178.690 176.870 -0.314 0.000 1.079 24 L CA 3.484 58.010 54.840 -0.523 0.000 0.758 24 L CB -0.218 41.254 42.059 -0.978 0.000 0.891 24 L HN -0.220 7.652 8.230 -0.596 0.000 0.433 25 E N -2.942 117.136 120.200 -0.203 0.000 2.077 25 E HA -0.438 4.023 4.350 0.185 0.000 0.193 25 E C 2.552 179.172 176.600 0.034 0.000 0.989 25 E CA 2.653 59.068 56.400 0.025 0.000 0.800 25 E CB -0.181 29.546 29.700 0.045 0.000 0.746 25 E HN -0.486 7.611 8.360 -0.258 0.108 0.452 26 Q N -1.503 118.294 119.800 -0.006 0.000 2.291 26 Q HA -0.237 4.120 4.340 0.028 0.000 0.206 26 Q C 2.104 178.118 176.000 0.023 0.000 0.976 26 Q CA 2.135 57.947 55.803 0.016 0.000 0.875 26 Q CB -0.310 28.435 28.738 0.011 0.000 0.927 26 Q HN -0.306 7.855 8.270 -0.039 0.086 0.450 27 S N -2.112 113.590 115.700 0.004 0.000 2.368 27 S HA -0.296 4.191 4.470 0.029 0.000 0.226 27 S C 1.019 175.653 174.600 0.055 0.000 1.044 27 S CA 2.683 60.896 58.200 0.021 0.000 1.062 27 S CB 0.163 63.354 63.200 -0.015 0.000 0.931 27 S HN -0.256 7.872 8.310 -0.036 0.159 0.440 28 G N -0.909 107.941 108.800 0.083 0.000 2.308 28 G HA2 -0.234 3.781 3.960 0.092 0.000 0.221 28 G HA3 -0.234 3.768 3.960 0.069 0.000 0.221 28 G C -0.627 174.342 174.900 0.115 0.000 1.032 28 G CA -0.217 44.937 45.100 0.091 0.000 0.623 28 G HN -0.615 7.733 8.290 0.097 0.000 0.506 29 L N 1.253 122.549 121.223 0.123 0.000 2.506 29 L HA 0.009 4.409 4.340 0.101 0.000 0.281 29 L C 0.329 177.335 176.870 0.227 0.000 1.228 29 L CA 0.072 54.995 54.840 0.139 0.000 0.850 29 L CB 0.164 42.296 42.059 0.121 0.000 1.110 29 L HN -0.317 7.885 8.230 0.100 0.088 0.496 30 E N 2.583 122.875 120.200 0.153 0.000 2.289 30 E HA 0.081 4.460 4.350 0.049 0.000 0.278 30 E C -0.789 175.920 176.600 0.181 0.000 1.032 30 E CA -0.532 55.925 56.400 0.096 0.000 0.854 30 E CB 0.444 30.150 29.700 0.009 0.000 1.046 30 E HN 0.113 8.537 8.360 0.107 0.000 0.409 31 W N 0.368 121.668 121.300 -0.000 0.000 3.032 31 W HA 0.571 5.361 4.660 0.014 -0.122 0.335 31 W C -1.586 174.941 176.519 0.013 0.000 1.154 31 W CA -2.222 55.127 57.345 0.007 0.000 1.204 31 W CB 2.387 31.846 29.460 -0.002 0.000 1.416 31 W HN 0.139 8.028 8.180 -0.485 0.000 0.521 32 R N 0.422 120.995 120.500 0.122 0.000 2.744 32 R HA 0.506 4.704 4.340 -0.237 0.000 0.279 32 R C -2.439 173.970 176.300 0.182 0.000 0.977 32 R CA -3.473 52.620 56.100 -0.011 0.000 0.906 32 R CB 4.024 34.302 30.300 -0.036 0.000 1.197 32 R HN 0.400 8.808 8.270 0.231 0.000 0.463 33 P HA 0.326 5.095 4.420 0.368 -0.129 0.277 33 P C -1.574 175.840 177.300 0.189 0.000 1.354 33 P CA -0.693 62.563 63.100 0.261 0.000 0.891 33 P CB -0.561 31.278 31.700 0.232 0.000 1.058 34 A N 6.908 129.843 122.820 0.191 0.000 2.306 34 A HA 0.363 4.709 4.320 0.044 0.000 0.330 34 A C -1.046 176.500 177.584 -0.063 0.000 1.146 34 A CA -1.283 50.793 52.037 0.064 0.000 0.827 34 A CB 2.101 21.130 19.000 0.048 0.000 1.178 34 A HN -0.032 8.274 8.150 0.260 0.000 0.490 35 T N -1.274 113.199 114.554 -0.135 0.000 2.791 35 T HA 0.033 4.161 4.350 -0.370 0.000 0.323 35 T C -0.496 173.908 174.700 -0.494 0.000 1.082 35 T CA -1.792 60.126 62.100 -0.304 0.000 1.084 35 T CB -0.153 68.616 68.868 -0.165 0.000 0.992 35 T HN -0.079 8.118 8.240 -0.072 0.000 0.547 36 P HA -0.015 4.063 4.420 -0.571 0.000 0.241 36 P C -0.839 176.331 177.300 -0.216 0.000 1.191 36 P CA 1.105 63.893 63.100 -0.520 0.000 0.771 36 P CB 0.423 31.858 31.700 -0.442 0.000 0.929 37 E N -3.544 116.552 120.200 -0.173 0.000 2.276 37 E HA -0.144 4.161 4.350 -0.075 0.000 0.193 37 E C -0.636 175.922 176.600 -0.071 0.000 0.983 37 E CA 1.896 58.240 56.400 -0.093 0.000 0.861 37 E CB 0.658 30.313 29.700 -0.074 0.000 0.817 37 E HN -0.150 8.019 8.360 -0.204 0.068 0.485 38 D N -2.174 118.177 120.400 -0.081 0.000 2.957 38 D HA 0.190 4.810 4.640 -0.033 0.000 0.352 38 D C -2.094 174.184 176.300 -0.038 0.000 1.352 38 D CA -0.517 53.455 54.000 -0.046 0.000 0.831 38 D CB -0.280 40.498 40.800 -0.036 0.000 1.147 38 D HN -0.474 7.827 8.370 -0.115 0.000 0.467 39 A N -0.876 121.919 122.820 -0.042 0.000 2.312 39 A HA 0.016 4.344 4.320 0.015 0.000 0.328 39 A C -0.623 176.978 177.584 0.028 0.000 1.158 39 A CA -0.979 51.058 52.037 -0.000 0.000 0.821 39 A CB 1.500 20.500 19.000 0.000 0.000 1.170 39 A HN -0.555 7.561 8.150 -0.057 0.000 0.490 40 D N 0.363 120.794 120.400 0.051 0.000 2.338 40 D HA 0.045 4.706 4.640 0.035 0.000 0.208 40 D C -0.401 175.935 176.300 0.060 0.000 0.997 40 D CA 1.339 55.368 54.000 0.048 0.000 0.880 40 D CB 1.200 42.030 40.800 0.050 0.000 0.980 40 D HN -0.153 8.156 8.370 0.067 0.101 0.509 41 A N -1.178 121.692 122.820 0.084 0.000 2.414 41 A HA 0.272 4.633 4.320 0.068 0.000 0.286 41 A C -2.679 174.978 177.584 0.120 0.000 1.073 41 A CA -0.378 51.711 52.037 0.086 0.000 0.727 41 A CB 2.527 21.576 19.000 0.082 0.000 1.215 41 A HN -0.244 7.966 8.150 0.100 0.000 0.430 42 V N 5.649 125.629 119.914 0.110 0.000 2.293 42 V HA 0.208 4.598 4.120 0.217 -0.140 0.275 42 V C -1.446 174.697 176.094 0.081 0.000 1.021 42 V CA -0.429 61.960 62.300 0.147 0.000 0.815 42 V CB 1.340 33.257 31.823 0.156 0.000 1.025 42 V HN 0.125 8.364 8.190 0.082 0.000 0.448 43 I N 9.311 129.921 120.570 0.067 0.000 2.347 43 I HA -0.044 4.122 4.170 -0.007 0.000 0.294 43 I C -1.051 175.039 176.117 -0.045 0.000 1.090 43 I CA 0.103 61.411 61.300 0.014 0.000 1.314 43 I CB -0.524 37.523 38.000 0.077 0.000 1.423 43 I HN 0.322 8.588 8.210 0.093 0.000 0.503 44 V N 8.588 128.462 119.914 -0.067 0.000 2.481 44 V HA 0.425 4.478 4.120 -0.111 0.000 0.286 44 V C -0.852 175.154 176.094 -0.146 0.000 1.042 44 V CA -2.351 59.895 62.300 -0.091 0.000 0.928 44 V CB 0.884 32.687 31.823 -0.034 0.000 0.986 44 V HN 0.424 8.583 8.190 -0.051 0.000 0.462 45 L N 5.261 126.379 121.223 -0.175 0.000 2.290 45 L HA 0.090 4.265 4.340 -0.276 0.000 0.284 45 L C 0.735 177.568 176.870 -0.061 0.000 1.078 45 L CA -0.847 53.879 54.840 -0.190 0.000 0.815 45 L CB -0.631 41.306 42.059 -0.203 0.000 1.162 45 L HN 0.135 8.257 8.230 -0.180 0.000 0.435 46 A N 4.665 127.466 122.820 -0.031 0.000 2.235 46 A HA 0.020 4.437 4.320 0.163 0.000 0.208 46 A C 1.487 179.140 177.584 0.115 0.000 1.172 46 A CA 1.630 53.714 52.037 0.079 0.000 0.786 46 A CB -0.140 18.876 19.000 0.028 0.000 0.804 46 A HN 0.232 8.325 8.150 -0.095 0.000 0.479 47 G N -1.474 107.376 108.800 0.084 0.000 2.511 47 G HA2 -0.094 3.944 3.960 0.129 0.000 0.217 47 G HA3 -0.094 3.941 3.960 0.125 0.000 0.217 47 G C 0.364 175.331 174.900 0.112 0.000 1.133 47 G CA 0.705 45.874 45.100 0.116 0.000 0.792 47 G HN 0.324 8.536 8.290 0.032 0.097 0.539 48 L N -0.772 120.499 121.223 0.081 0.000 2.783 48 L HA 0.402 4.776 4.340 0.056 0.000 0.236 48 L C 0.367 177.292 176.870 0.091 0.000 1.225 48 L CA -1.135 53.736 54.840 0.053 0.000 1.026 48 L CB -1.518 40.524 42.059 -0.028 0.000 1.314 48 L HN -0.825 7.409 8.230 0.054 0.028 0.489 49 W N 2.821 124.109 121.300 -0.021 0.000 2.443 49 W HA -0.144 4.503 4.660 -0.023 0.000 0.296 49 W C -0.161 176.353 176.519 -0.010 0.000 1.202 49 W CA 3.044 60.379 57.345 -0.018 0.000 1.312 49 W CB 0.341 29.792 29.460 -0.014 0.000 1.120 49 W HN -0.844 7.417 8.180 0.299 0.099 0.536 50 G N -3.194 105.823 108.800 0.361 0.000 3.379 50 G HA2 -0.052 4.060 3.960 0.255 0.000 0.253 50 G HA3 -0.052 4.049 3.960 0.236 0.000 0.253 50 G C -0.825 174.128 174.900 0.089 0.000 1.262 50 G CA 0.102 45.345 45.100 0.237 0.000 0.959 50 G HN 0.291 8.789 8.290 0.346 0.000 0.524 51 T N -0.992 113.582 114.554 0.033 0.000 3.545 51 T HA 0.143 4.499 4.350 0.011 0.000 0.274 51 T C 0.498 175.174 174.700 -0.040 0.000 0.989 51 T CA 0.505 62.607 62.100 0.004 0.000 1.129 51 T CB 1.331 70.210 68.868 0.019 0.000 1.165 51 T HN -0.706 7.429 8.240 0.016 0.114 0.436 52 R N 2.464 122.925 120.500 -0.066 0.000 3.135 52 R HA 0.294 4.585 4.340 -0.082 0.000 0.343 52 R C 0.036 176.235 176.300 -0.167 0.000 1.227 52 R CA -1.596 54.447 56.100 -0.094 0.000 1.227 52 R CB 0.142 30.397 30.300 -0.075 0.000 1.436 52 R HN -0.318 7.921 8.270 -0.051 0.000 0.595 53 R N 0.410 120.760 120.500 -0.249 0.000 2.115 53 R HA -0.326 3.697 4.340 -0.528 0.000 0.230 53 R C 0.587 176.704 176.300 -0.304 0.000 1.111 53 R CA 3.384 59.221 56.100 -0.439 0.000 0.976 53 R CB -0.203 29.720 30.300 -0.629 0.000 0.870 53 R HN 0.109 8.197 8.270 -0.208 0.057 0.445 54 D N -1.879 118.403 120.400 -0.197 0.000 2.144 54 D HA -0.204 4.349 4.640 -0.145 0.000 0.200 54 D C 1.840 178.073 176.300 -0.112 0.000 0.978 54 D CA 3.569 57.486 54.000 -0.137 0.000 0.833 54 D CB -0.644 40.100 40.800 -0.093 0.000 0.961 54 D HN 0.184 8.430 8.370 -0.172 0.021 0.470 55 E N 0.442 120.581 120.200 -0.102 0.000 2.016 55 E HA -0.193 4.126 4.350 -0.052 0.000 0.190 55 E C 2.371 178.925 176.600 -0.076 0.000 0.985 55 E CA 2.774 59.132 56.400 -0.070 0.000 0.802 55 E CB 0.005 29.671 29.700 -0.058 0.000 0.762 55 E HN -0.343 7.866 8.360 -0.111 0.085 0.448 56 I N 0.103 120.608 120.570 -0.107 0.000 2.185 56 I HA -0.546 3.590 4.170 -0.057 0.000 0.246 56 I C 1.903 177.965 176.117 -0.093 0.000 1.088 56 I CA 3.874 65.116 61.300 -0.097 0.000 1.347 56 I CB -0.223 37.693 38.000 -0.140 0.000 1.041 56 I HN -0.402 7.731 8.210 -0.130 0.000 0.415 57 L N -2.127 119.015 121.223 -0.134 0.000 2.021 57 L HA -0.494 3.781 4.340 -0.108 0.000 0.215 57 L C 2.066 178.902 176.870 -0.057 0.000 1.074 57 L CA 3.242 58.018 54.840 -0.107 0.000 0.760 57 L CB -0.787 41.200 42.059 -0.120 0.000 0.889 57 L HN -0.332 7.787 8.230 -0.177 0.004 0.433 58 G N -2.740 106.032 108.800 -0.048 0.000 2.480 58 G HA2 -0.457 3.488 3.960 -0.025 0.000 0.216 58 G HA3 -0.457 3.491 3.960 -0.020 0.000 0.216 58 G C 0.477 175.372 174.900 -0.010 0.000 1.200 58 G CA 1.963 47.048 45.100 -0.025 0.000 0.782 58 G HN -0.359 7.820 8.290 -0.059 0.076 0.554 59 A N 1.502 124.324 122.820 0.003 0.000 2.009 59 A HA -0.332 4.009 4.320 0.035 0.000 0.222 59 A C 2.431 180.025 177.584 0.017 0.000 1.175 59 A CA 2.873 54.927 52.037 0.028 0.000 0.651 59 A CB -0.742 18.291 19.000 0.057 0.000 0.815 59 A HN -0.610 7.538 8.150 -0.002 0.000 0.459 60 V N -1.637 118.278 119.914 0.002 0.000 2.270 60 V HA -0.520 3.608 4.120 0.015 0.000 0.245 60 V C 1.958 178.053 176.094 0.002 0.000 1.043 60 V CA 3.495 65.797 62.300 0.005 0.000 1.014 60 V CB -0.788 31.033 31.823 -0.003 0.000 0.645 60 V HN -0.393 7.662 8.190 -0.011 0.128 0.447 61 D N -0.023 120.373 120.400 -0.006 0.000 2.126 61 D HA -0.315 4.323 4.640 -0.004 0.000 0.190 61 D C 3.473 179.770 176.300 -0.005 0.000 1.001 61 D CA 3.426 57.422 54.000 -0.006 0.000 0.841 61 D CB -0.256 40.537 40.800 -0.011 0.000 0.949 61 D HN -0.549 7.813 8.370 -0.012 0.000 0.446 62 L N -0.577 120.642 121.223 -0.006 0.000 2.131 62 L HA -0.360 3.973 4.340 -0.012 0.000 0.210 62 L C 2.065 178.931 176.870 -0.007 0.000 1.092 62 L CA 2.702 57.536 54.840 -0.010 0.000 0.759 62 L CB -0.308 41.740 42.059 -0.017 0.000 0.903 62 L HN -0.206 8.020 8.230 -0.006 0.000 0.435 63 A N -1.627 121.194 122.820 0.002 0.000 2.066 63 A HA -0.205 4.117 4.320 0.004 0.000 0.218 63 A C 1.874 179.461 177.584 0.006 0.000 1.157 63 A CA 2.288 54.329 52.037 0.007 0.000 0.670 63 A CB -0.584 18.427 19.000 0.019 0.000 0.804 63 A HN -0.242 7.790 8.150 0.004 0.121 0.453 64 R N -3.696 116.806 120.500 0.004 0.000 2.339 64 R HA -0.151 4.193 4.340 0.007 0.000 0.199 64 R C 0.788 177.089 176.300 0.002 0.000 1.018 64 R CA 0.891 56.993 56.100 0.004 0.000 1.036 64 R CB -0.185 30.117 30.300 0.003 0.000 0.899 64 R HN -0.329 7.775 8.270 0.003 0.168 0.473 65 K N -2.982 117.417 120.400 -0.001 0.000 2.506 65 K HA 0.186 4.505 4.320 -0.001 0.000 0.204 65 K C -0.920 175.677 176.600 -0.004 0.000 1.045 65 K CA -0.099 56.186 56.287 -0.003 0.000 1.074 65 K CB 0.818 33.315 32.500 -0.006 0.000 0.842 65 K HN -0.622 7.431 8.250 -0.002 0.196 0.514 66 S N 0.427 116.126 115.700 -0.002 0.000 2.694 66 S HA 0.234 4.702 4.470 -0.003 0.000 0.232 66 S C -1.117 173.485 174.600 0.004 0.000 1.017 66 S CA -0.286 57.913 58.200 -0.002 0.000 1.139 66 S CB 0.359 63.555 63.200 -0.007 0.000 1.247 66 S HN -0.646 7.509 8.310 0.001 0.156 0.452 67 S N -0.380 115.324 115.700 0.006 0.000 2.857 67 S HA -0.278 4.197 4.470 0.008 0.000 0.268 67 S C -0.561 174.046 174.600 0.012 0.000 1.297 67 S CA 1.130 59.336 58.200 0.009 0.000 1.280 67 S CB -0.126 63.080 63.200 0.010 0.000 1.562 67 S HN 0.262 8.574 8.310 0.004 0.000 0.661 68 K N -3.794 116.613 120.400 0.012 0.000 3.653 68 K HA -0.279 4.087 4.320 0.016 -0.036 0.275 68 K C -2.239 174.373 176.600 0.020 0.000 0.962 68 K CA 0.277 56.574 56.287 0.016 0.000 0.773 68 K CB -2.139 30.370 32.500 0.014 0.000 1.463 68 K HN -0.389 7.769 8.250 0.009 0.097 0.450 69 P HA 0.104 4.540 4.420 0.027 0.000 0.220 69 P C -2.151 175.172 177.300 0.038 0.000 1.778 69 P CA -0.510 62.609 63.100 0.031 0.000 0.912 69 P CB -1.172 30.550 31.700 0.036 0.000 1.861 70 I N 0.623 121.212 120.570 0.032 0.000 2.304 70 I HA 0.140 4.457 4.170 0.042 -0.122 0.291 70 I C -1.161 174.968 176.117 0.020 0.000 1.018 70 I CA -0.235 61.084 61.300 0.032 0.000 1.260 70 I CB 1.111 39.130 38.000 0.032 0.000 1.390 70 I HN -0.409 7.731 8.210 0.027 0.086 0.475 71 I N 9.084 129.661 120.570 0.012 0.000 2.404 71 I HA 0.529 4.888 4.170 -0.006 -0.193 0.293 71 I C -0.664 175.433 176.117 -0.034 0.000 0.992 71 I CA -1.401 59.894 61.300 -0.009 0.000 1.149 71 I CB 3.144 41.137 38.000 -0.011 0.000 1.315 71 I HN 0.459 8.681 8.210 0.019 0.000 0.446 72 T N 9.380 123.910 114.554 -0.039 0.000 2.767 72 T HA 0.323 4.763 4.350 -0.052 -0.121 0.288 72 T C -1.097 173.531 174.700 -0.119 0.000 0.963 72 T CA -0.207 61.859 62.100 -0.056 0.000 1.019 72 T CB 0.614 69.469 68.868 -0.022 0.000 0.923 72 T HN 0.231 8.454 8.240 -0.029 0.000 0.468 73 V N 7.419 127.221 119.914 -0.188 0.000 2.347 73 V HA 0.193 4.308 4.120 -0.286 -0.166 0.280 73 V C -0.381 175.564 176.094 -0.249 0.000 1.021 73 V CA -1.019 61.092 62.300 -0.316 0.000 0.847 73 V CB 0.789 32.269 31.823 -0.573 0.000 0.990 73 V HN 0.194 8.281 8.190 -0.172 0.000 0.444 74 R N 8.932 129.328 120.500 -0.174 0.000 2.740 74 R HA -0.105 4.216 4.340 -0.031 0.000 0.263 74 R C -1.729 174.622 176.300 0.086 0.000 0.997 74 R CA -0.025 56.055 56.100 -0.033 0.000 1.108 74 R CB -1.027 29.292 30.300 0.031 0.000 0.969 74 R HN -0.137 8.027 8.270 -0.177 0.000 0.431 75 P HA 0.151 4.764 4.420 0.322 0.000 0.276 75 P C -1.048 176.551 177.300 0.498 0.000 1.252 75 P CA -1.198 62.083 63.100 0.303 0.000 0.802 75 P CB 0.887 32.681 31.700 0.158 0.000 1.035 76 Y N 1.587 122.083 120.300 0.327 0.000 2.348 76 Y HA -0.315 3.943 4.550 -0.486 0.000 0.285 76 Y C 0.353 176.201 175.900 -0.086 0.000 1.173 76 Y CA 2.192 60.240 58.100 -0.087 0.000 1.263 76 Y CB 0.305 38.649 38.460 -0.193 0.000 0.974 76 Y HN 0.327 8.945 8.280 0.564 0.000 0.547 77 G N -4.135 104.656 108.800 -0.015 0.000 2.244 77 G HA2 -0.239 3.683 3.960 -0.063 0.000 0.163 77 G HA3 -0.239 3.569 3.960 -0.253 0.000 0.163 77 G C -0.695 174.185 174.900 -0.032 0.000 1.064 77 G CA -0.300 44.736 45.100 -0.108 0.000 0.757 77 G HN -0.409 7.912 8.290 0.131 0.048 0.484 78 L N -1.683 119.562 121.223 0.037 0.000 2.357 78 L HA 0.346 4.704 4.340 0.029 0.000 0.211 78 L C 1.191 178.069 176.870 0.013 0.000 1.075 78 L CA 1.832 56.695 54.840 0.039 0.000 0.830 78 L CB 0.498 42.602 42.059 0.074 0.000 0.996 78 L HN -0.001 8.272 8.230 0.072 0.000 0.467 79 E N -2.106 118.096 120.200 0.003 0.000 2.429 79 E HA 0.142 4.476 4.350 -0.027 0.000 0.141 79 E C -1.685 174.884 176.600 -0.051 0.000 1.003 79 E CA -0.464 55.920 56.400 -0.026 0.000 0.817 79 E CB 1.836 31.519 29.700 -0.028 0.000 2.152 79 E HN -0.401 7.969 8.360 0.017 0.000 0.442 80 N N -1.574 117.070 118.700 -0.094 0.000 2.308 80 N HA 0.157 4.842 4.740 -0.092 0.000 0.283 80 N C -1.502 173.877 175.510 -0.217 0.000 1.105 80 N CA -0.342 52.636 53.050 -0.120 0.000 0.840 80 N CB 1.430 39.854 38.487 -0.104 0.000 1.633 80 N HN -0.059 8.254 8.380 -0.111 0.000 0.476 81 V N 1.093 120.871 119.914 -0.227 0.000 2.740 81 V HA 0.025 3.808 4.120 -0.562 0.000 0.303 81 V C -1.101 174.754 176.094 -0.399 0.000 1.054 81 V CA -2.278 59.795 62.300 -0.379 0.000 1.106 81 V CB -0.286 31.386 31.823 -0.251 0.000 0.957 81 V HN 0.077 8.173 8.190 -0.156 0.000 0.486 82 P HA 0.349 4.596 4.420 -0.289 0.000 0.277 82 P C -1.258 175.892 177.300 -0.250 0.000 1.271 82 P CA -2.025 60.825 63.100 -0.416 0.000 0.795 82 P CB -0.119 31.263 31.700 -0.530 0.000 1.101 83 P HA 0.098 4.480 4.420 -0.063 0.000 0.255 83 P C -0.884 176.412 177.300 -0.007 0.000 1.357 83 P CA 0.586 63.650 63.100 -0.060 0.000 0.839 83 P CB 0.163 31.840 31.700 -0.038 0.000 1.356 84 E N -3.591 116.621 120.200 0.020 0.000 2.472 84 E HA 0.068 4.479 4.350 0.102 0.000 0.196 84 E C 0.539 177.241 176.600 0.170 0.000 1.033 84 E CA 0.635 57.120 56.400 0.142 0.000 0.886 84 E CB 0.333 30.224 29.700 0.317 0.000 0.944 84 E HN 0.135 8.340 8.360 -0.063 0.118 0.492 85 L N -1.658 119.634 121.223 0.116 0.000 2.349 85 L HA -0.110 4.333 4.340 0.172 0.000 0.200 85 L C 0.643 177.546 176.870 0.054 0.000 1.064 85 L CA 1.908 56.824 54.840 0.128 0.000 0.821 85 L CB 0.988 43.126 42.059 0.131 0.000 1.027 85 L HN -0.837 7.361 8.230 0.022 0.046 0.476 86 E N -1.182 119.027 120.200 0.015 0.000 2.273 86 E HA -0.336 4.016 4.350 0.004 0.000 0.198 86 E C 1.665 178.274 176.600 0.014 0.000 1.002 86 E CA 2.682 59.085 56.400 0.004 0.000 0.828 86 E CB -0.960 28.732 29.700 -0.014 0.000 0.747 86 E HN -0.043 8.313 8.360 -0.007 0.000 0.491 87 A N -0.539 122.296 122.820 0.025 0.000 1.854 87 A HA -0.128 4.202 4.320 0.017 0.000 0.214 87 A C 1.230 178.831 177.584 0.028 0.000 1.192 87 A CA 2.292 54.344 52.037 0.025 0.000 0.611 87 A CB -0.078 18.941 19.000 0.032 0.000 0.832 87 A HN 0.061 8.178 8.150 0.032 0.052 0.442 88 V N -6.848 113.089 119.914 0.038 0.000 3.252 88 V HA 0.207 4.342 4.120 0.026 0.000 0.350 88 V C -0.809 175.305 176.094 0.033 0.000 1.329 88 V CA -0.514 61.806 62.300 0.034 0.000 1.258 88 V CB -0.162 31.684 31.823 0.038 0.000 1.208 88 V HN -0.880 7.341 8.190 0.052 0.000 0.462 89 S N 0.213 115.930 115.700 0.030 0.000 2.525 89 S HA 0.261 4.748 4.470 0.028 0.000 0.290 89 S C -0.845 173.765 174.600 0.016 0.000 1.152 89 S CA -0.342 57.873 58.200 0.024 0.000 1.072 89 S CB 1.960 65.172 63.200 0.021 0.000 1.027 89 S HN -0.668 7.460 8.310 0.027 0.199 0.500 90 S N 3.123 118.831 115.700 0.014 0.000 2.483 90 S HA 0.106 4.582 4.470 0.011 0.000 0.221 90 S C 0.032 174.636 174.600 0.008 0.000 1.030 90 S CA 0.575 58.782 58.200 0.012 0.000 0.925 90 S CB 1.166 64.374 63.200 0.014 0.000 0.795 90 S HN 0.220 8.539 8.310 0.016 0.000 0.511 91 E N -1.485 118.718 120.200 0.005 0.000 2.412 91 E HA 0.264 4.614 4.350 -0.001 0.000 0.279 91 E C -2.876 173.717 176.600 -0.012 0.000 0.984 91 E CA -0.040 56.359 56.400 -0.001 0.000 0.788 91 E CB 4.074 33.775 29.700 0.002 0.000 1.277 91 E HN -0.859 7.504 8.360 0.006 0.000 0.455 92 V N -1.223 118.680 119.914 -0.018 0.000 2.733 92 V HA 0.730 4.975 4.120 -0.044 -0.151 0.306 92 V C -1.835 174.235 176.094 -0.040 0.000 1.084 92 V CA -1.557 60.723 62.300 -0.034 0.000 0.905 92 V CB 1.663 33.468 31.823 -0.030 0.000 1.010 92 V HN 0.192 8.374 8.190 -0.013 0.000 0.424 93 V N -2.229 117.644 119.914 -0.068 0.000 3.105 93 V HA 0.559 4.656 4.120 -0.039 0.000 0.311 93 V C -1.656 174.372 176.094 -0.111 0.000 1.282 93 V CA -3.069 59.190 62.300 -0.069 0.000 1.065 93 V CB 2.452 34.235 31.823 -0.067 0.000 1.136 93 V HN 0.419 8.554 8.190 -0.091 0.000 0.469 94 G N -1.440 107.297 108.800 -0.104 0.000 3.195 94 G HA2 0.249 4.088 3.960 -0.201 0.000 0.217 94 G HA3 0.249 4.212 3.960 0.006 0.000 0.217 94 G C -0.787 173.991 174.900 -0.204 0.000 1.166 94 G CA -0.655 44.372 45.100 -0.122 0.000 0.812 94 G HN -0.008 8.243 8.290 -0.066 0.000 0.617 95 W N 0.819 122.105 121.300 -0.024 0.000 1.518 95 W HA 0.159 4.833 4.660 0.024 0.000 0.426 95 W C -1.199 175.329 176.519 0.015 0.000 0.675 95 W CA -0.740 56.612 57.345 0.013 0.000 1.936 95 W CB -1.213 28.267 29.460 0.034 0.000 1.749 95 W HN 0.210 8.602 8.180 0.354 0.000 0.247 96 N N 0.297 119.073 118.700 0.126 0.000 2.277 96 N HA 0.305 5.088 4.740 0.071 0.000 0.286 96 N C -1.423 174.118 175.510 0.053 0.000 1.140 96 N CA -1.846 51.246 53.050 0.070 0.000 0.799 96 N CB 2.646 41.155 38.487 0.036 0.000 1.596 96 N HN -0.736 7.625 8.380 0.047 0.047 0.473 97 P HA 0.070 4.534 4.420 0.073 0.000 0.219 97 P C 0.802 178.195 177.300 0.155 0.000 1.154 97 P CA 2.086 65.216 63.100 0.049 0.000 0.826 97 P CB 0.620 32.316 31.700 -0.006 0.000 0.795 98 H N -1.366 117.727 119.070 0.039 0.000 2.363 98 H HA -0.117 4.455 4.556 0.026 0.000 0.301 98 H C 2.164 177.506 175.328 0.023 0.000 1.074 98 H CA 2.444 58.509 56.048 0.028 0.000 1.354 98 H CB -0.350 29.428 29.762 0.026 0.000 1.397 98 H HN 0.147 8.363 8.280 -0.107 0.000 0.516 99 C N -1.194 118.195 119.300 0.149 0.000 2.413 99 C HA -0.401 4.103 4.460 0.074 0.000 0.278 99 C C 1.440 176.463 174.990 0.055 0.000 1.224 99 C CA 4.722 63.786 59.018 0.076 0.000 1.732 99 C CB -0.914 26.851 27.740 0.040 0.000 2.050 99 C HN 0.101 8.408 8.230 0.129 0.000 0.463 100 I N -1.386 119.214 120.570 0.050 0.000 2.315 100 I HA -0.572 3.610 4.170 0.021 0.000 0.251 100 I C 1.757 177.904 176.117 0.050 0.000 1.125 100 I CA 3.646 64.971 61.300 0.042 0.000 1.392 100 I CB -0.553 37.483 38.000 0.060 0.000 1.065 100 I HN -0.736 7.506 8.210 0.053 0.000 0.424 101 R N -2.172 118.369 120.500 0.069 0.000 2.092 101 R HA -0.357 4.014 4.340 0.051 0.000 0.231 101 R C 1.740 178.065 176.300 0.040 0.000 1.119 101 R CA 3.738 59.873 56.100 0.058 0.000 0.970 101 R CB -0.571 29.771 30.300 0.070 0.000 0.864 101 R HN -0.510 7.686 8.270 0.093 0.130 0.440 102 D N -0.200 120.225 120.400 0.041 0.000 2.117 102 D HA -0.206 4.446 4.640 0.019 0.000 0.198 102 D C 1.618 177.932 176.300 0.023 0.000 0.982 102 D CA 3.201 57.216 54.000 0.027 0.000 0.828 102 D CB 0.178 40.995 40.800 0.028 0.000 0.967 102 D HN -0.385 7.918 8.370 0.056 0.101 0.464 103 A N -1.288 121.546 122.820 0.023 0.000 2.066 103 A HA -0.215 4.114 4.320 0.016 0.000 0.218 103 A C 1.794 179.393 177.584 0.025 0.000 1.157 103 A CA 2.491 54.539 52.037 0.019 0.000 0.670 103 A CB -0.391 18.615 19.000 0.011 0.000 0.804 103 A HN -0.502 7.663 8.150 0.026 0.000 0.453 104 L N -0.352 120.889 121.223 0.031 0.000 1.993 104 L HA -0.292 4.072 4.340 0.040 0.000 0.206 104 L C 1.786 178.676 176.870 0.033 0.000 1.074 104 L CA 2.937 57.799 54.840 0.037 0.000 0.746 104 L CB -0.305 41.780 42.059 0.042 0.000 0.896 104 L HN -0.426 7.684 8.230 0.032 0.139 0.435 105 E N -1.220 118.997 120.200 0.028 0.000 2.331 105 E HA -0.462 3.904 4.350 0.025 0.000 0.199 105 E C 1.844 178.456 176.600 0.020 0.000 1.008 105 E CA 2.835 59.249 56.400 0.023 0.000 0.843 105 E CB -0.423 29.287 29.700 0.017 0.000 0.761 105 E HN -0.328 8.049 8.360 0.029 0.000 0.507 106 D N -0.797 119.614 120.400 0.020 0.000 2.144 106 D HA -0.214 4.434 4.640 0.014 0.000 0.200 106 D C 0.908 177.219 176.300 0.019 0.000 0.978 106 D CA 2.561 56.572 54.000 0.017 0.000 0.833 106 D CB 0.121 40.931 40.800 0.016 0.000 0.961 106 D HN -0.676 7.542 8.370 0.022 0.165 0.470 107 A N -2.411 120.423 122.820 0.023 0.000 2.015 107 A HA -0.182 4.151 4.320 0.022 0.000 0.219 107 A C 1.139 178.736 177.584 0.023 0.000 1.163 107 A CA 2.087 54.139 52.037 0.025 0.000 0.646 107 A CB -0.109 18.910 19.000 0.032 0.000 0.806 107 A HN -0.431 7.638 8.150 0.026 0.096 0.448 108 L N -1.938 119.299 121.223 0.023 0.000 1.950 108 L HA -0.146 4.207 4.340 0.022 0.000 0.210 108 L C 0.343 177.223 176.870 0.016 0.000 1.079 108 L CA 1.797 56.649 54.840 0.021 0.000 0.754 108 L CB 0.462 42.534 42.059 0.021 0.000 0.889 108 L HN -0.794 7.319 8.230 0.024 0.132 0.433 109 D N -1.338 119.070 120.400 0.014 0.000 2.376 109 D HA -0.176 4.470 4.640 0.010 0.000 0.278 109 D C 0.544 176.850 176.300 0.011 0.000 1.384 109 D CA 1.682 55.688 54.000 0.011 0.000 1.033 109 D CB -0.246 40.560 40.800 0.009 0.000 1.102 109 D HN -0.637 7.742 8.370 0.015 0.000 0.530 110 V N 3.685 123.606 119.914 0.010 0.000 3.514 110 V HA 0.047 4.173 4.120 0.010 0.000 0.301 110 V C -0.422 175.677 176.094 0.008 0.000 1.346 110 V CA -1.129 61.177 62.300 0.010 0.000 1.156 110 V CB 0.224 32.053 31.823 0.010 0.000 1.029 110 V HN 0.007 8.203 8.190 0.010 0.000 0.428 111 I N 0.000 120.574 120.570 0.007 0.000 2.984 111 I HA 0.000 4.173 4.170 0.005 0.000 0.288 111 I CA 0.000 61.303 61.300 0.006 0.000 1.566 111 I CB 0.000 38.003 38.000 0.005 0.000 1.214 111 I HN 0.000 8.314 8.210 0.007 -0.099 0.494