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 1e41_1_A DATA FIRST_RESID 89 DATA SEQUENCE GSHMGEEDLC AAFNVICDNV GKDWRRLARQ LKVSDTKIDS IEDRYPRNLT DATA SEQUENCE ERVRESLRIW KNTEKENATV AHLVGALRSC QMNLVADLVQ EVQQARDLQN DATA SEQUENCE RSGA 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 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 89 G C 0.000 174.918 174.900 0.030 0.000 0.946 89 G CA 0.000 45.109 45.100 0.015 0.000 0.502 90 S N 1.360 117.079 115.700 0.032 0.000 2.560 90 S HA -0.145 4.368 4.470 0.072 0.000 0.276 90 S C -0.475 174.166 174.600 0.068 0.000 1.350 90 S CA 0.120 58.354 58.200 0.057 0.000 1.024 90 S CB 0.963 64.189 63.200 0.043 0.000 0.864 90 S HN 0.021 8.345 8.310 0.024 0.000 0.536 91 H N 1.893 120.970 119.070 0.012 0.000 2.300 91 H HA -0.001 4.563 4.556 0.013 0.000 0.322 91 H C 0.727 176.066 175.328 0.018 0.000 1.088 91 H CA 1.065 57.121 56.048 0.014 0.000 1.532 91 H CB 0.588 30.356 29.762 0.011 0.000 1.488 91 H HN 0.246 8.642 8.280 0.194 0.000 0.607 92 M N -0.607 119.113 119.600 0.200 0.000 2.252 92 M HA -0.143 4.410 4.480 0.121 0.000 0.321 92 M C 0.344 176.683 176.300 0.065 0.000 1.070 92 M CA 1.227 56.596 55.300 0.114 0.000 1.143 92 M CB 0.943 33.599 32.600 0.094 0.000 1.498 92 M HN -0.379 8.054 8.290 0.239 0.000 0.445 93 G N -0.505 108.330 108.800 0.059 0.000 3.430 93 G HA2 0.073 4.075 3.960 0.069 0.000 0.222 93 G HA3 0.073 4.065 3.960 0.054 0.000 0.222 93 G C -0.598 174.348 174.900 0.076 0.000 1.102 93 G CA 0.110 45.248 45.100 0.064 0.000 0.927 93 G HN 0.198 8.527 8.290 0.064 0.000 0.597 94 E N -0.379 119.862 120.200 0.068 0.000 2.335 94 E HA 0.129 4.537 4.350 0.097 0.000 0.191 94 E C -0.562 176.051 176.600 0.021 0.000 1.077 94 E CA -0.160 56.279 56.400 0.065 0.000 1.010 94 E CB 0.092 29.832 29.700 0.068 0.000 1.141 94 E HN 0.250 8.647 8.360 0.063 0.000 0.452 95 E N -0.624 119.579 120.200 0.004 0.000 3.565 95 E HA -0.113 4.230 4.350 -0.011 0.000 0.475 95 E C 0.915 177.478 176.600 -0.060 0.000 0.425 95 E CA -0.205 56.184 56.400 -0.017 0.000 2.837 95 E CB 0.629 30.327 29.700 -0.004 0.000 2.245 95 E HN -0.682 7.570 8.360 0.015 0.116 0.509 96 D N 0.001 120.366 120.400 -0.059 0.000 2.585 96 D HA -0.373 4.222 4.640 -0.075 0.000 0.190 96 D C 1.865 178.060 176.300 -0.176 0.000 1.057 96 D CA 3.420 57.367 54.000 -0.088 0.000 0.900 96 D CB -0.555 40.207 40.800 -0.064 0.000 0.900 96 D HN 0.300 8.648 8.370 -0.037 0.000 0.463 97 L N -1.043 120.041 121.223 -0.231 0.000 2.187 97 L HA -0.347 3.601 4.340 -0.654 0.000 0.213 97 L C 1.815 178.320 176.870 -0.609 0.000 1.100 97 L CA 2.179 56.683 54.840 -0.560 0.000 0.765 97 L CB -0.289 41.507 42.059 -0.437 0.000 0.904 97 L HN -0.395 7.726 8.230 -0.148 0.021 0.437 98 C N -0.806 118.341 119.300 -0.255 0.000 2.401 98 C HA -0.561 3.870 4.460 -0.048 0.000 0.276 98 C C 1.104 176.014 174.990 -0.134 0.000 1.233 98 C CA 4.485 63.430 59.018 -0.123 0.000 1.753 98 C CB -0.263 27.447 27.740 -0.049 0.000 2.029 98 C HN 1.298 9.237 8.230 -0.169 0.191 0.478 99 A N -2.339 120.391 122.820 -0.150 0.000 2.066 99 A HA -0.176 4.104 4.320 -0.066 0.000 0.218 99 A C 1.146 178.651 177.584 -0.131 0.000 1.157 99 A CA 2.624 54.597 52.037 -0.106 0.000 0.670 99 A CB -0.814 18.134 19.000 -0.086 0.000 0.804 99 A HN -0.065 7.889 8.150 -0.158 0.101 0.453 100 A N -1.057 121.601 122.820 -0.270 0.000 1.935 100 A HA -0.176 4.085 4.320 -0.099 0.000 0.214 100 A C 1.467 179.033 177.584 -0.031 0.000 1.178 100 A CA 2.551 54.449 52.037 -0.232 0.000 0.640 100 A CB 0.128 18.868 19.000 -0.433 0.000 0.825 100 A HN -0.249 7.501 8.150 -0.394 0.163 0.447 101 F N -3.593 116.317 119.950 -0.066 0.000 2.446 101 F HA -0.047 4.349 4.527 -0.217 0.000 0.292 101 F C 1.952 177.702 175.800 -0.085 0.000 1.096 101 F CA -0.091 57.837 58.000 -0.120 0.000 1.438 101 F CB -0.715 38.244 39.000 -0.069 0.000 1.107 101 F HN 0.276 8.286 8.300 -0.483 0.000 0.546 102 N N -0.310 118.451 118.700 0.101 0.000 2.331 102 N HA -0.207 4.562 4.740 0.048 0.000 0.180 102 N C 1.968 177.489 175.510 0.019 0.000 1.019 102 N CA 3.091 56.167 53.050 0.043 0.000 0.881 102 N CB 0.275 38.771 38.487 0.015 0.000 0.972 102 N HN 0.398 8.686 8.380 0.046 0.119 0.435 103 V N 0.278 120.198 119.914 0.010 0.000 2.244 103 V HA -0.418 3.700 4.120 -0.002 0.000 0.244 103 V C 1.455 177.555 176.094 0.009 0.000 1.042 103 V CA 3.774 66.075 62.300 0.002 0.000 1.006 103 V CB -0.186 31.632 31.823 -0.008 0.000 0.641 103 V HN -0.723 7.448 8.190 0.005 0.022 0.446 104 I N -1.663 118.913 120.570 0.011 0.000 2.300 104 I HA -0.558 3.620 4.170 0.013 0.000 0.252 104 I C 1.393 177.520 176.117 0.017 0.000 1.119 104 I CA 3.875 65.178 61.300 0.006 0.000 1.384 104 I CB -0.215 37.761 38.000 -0.042 0.000 1.062 104 I HN -0.815 7.407 8.210 0.019 0.000 0.426 105 C N -4.406 114.897 119.300 0.005 0.000 2.590 105 C HA -0.217 4.231 4.460 -0.020 0.000 0.272 105 C C 0.664 175.652 174.990 -0.003 0.000 1.338 105 C CA 2.780 61.792 59.018 -0.010 0.000 1.746 105 C CB 0.002 27.732 27.740 -0.017 0.000 2.020 105 C HN -0.686 7.423 8.230 0.012 0.128 0.531 106 D N 0.491 120.893 120.400 0.003 0.000 2.091 106 D HA -0.161 4.477 4.640 -0.002 0.000 0.199 106 D C 1.159 177.463 176.300 0.007 0.000 0.980 106 D CA 2.873 56.874 54.000 0.002 0.000 0.831 106 D CB 0.570 41.371 40.800 0.001 0.000 0.987 106 D HN 0.009 8.146 8.370 0.006 0.237 0.460 107 N N -2.198 116.510 118.700 0.013 0.000 2.278 107 N HA -0.058 4.690 4.740 0.014 0.000 0.181 107 N C 0.611 176.141 175.510 0.034 0.000 1.023 107 N CA 0.773 53.834 53.050 0.019 0.000 0.862 107 N CB 0.945 39.442 38.487 0.016 0.000 1.003 107 N HN -0.514 7.874 8.380 0.014 0.000 0.431 108 V N -1.629 118.318 119.914 0.054 0.000 3.440 108 V HA -0.420 3.794 4.120 0.157 0.000 0.377 108 V C 0.479 176.637 176.094 0.108 0.000 2.191 108 V CA 1.904 64.265 62.300 0.101 0.000 2.193 108 V CB -0.006 31.850 31.823 0.055 0.000 1.831 108 V HN -0.651 7.568 8.190 0.048 0.000 0.510 109 G N -1.120 107.773 108.800 0.155 0.000 2.734 109 G HA2 -0.270 3.737 3.960 0.079 0.000 0.277 109 G HA3 -0.270 3.768 3.960 0.131 0.000 0.277 109 G C -0.532 174.441 174.900 0.123 0.000 1.099 109 G CA 0.459 45.633 45.100 0.124 0.000 1.218 109 G HN 0.453 8.867 8.290 0.206 0.000 0.554 110 K N -1.724 118.792 120.400 0.192 0.000 3.472 110 K HA -0.454 3.846 4.320 -0.034 0.000 0.315 110 K C -0.403 176.155 176.600 -0.070 0.000 1.320 110 K CA 1.885 58.186 56.287 0.024 0.000 0.962 110 K CB -0.476 32.028 32.500 0.006 0.000 1.251 110 K HN 0.125 8.582 8.250 0.345 0.000 0.443 111 D N -3.234 117.196 120.400 0.049 0.000 2.162 111 D HA -0.109 4.511 4.640 -0.034 0.000 0.205 111 D C 1.884 178.175 176.300 -0.014 0.000 0.964 111 D CA 3.322 57.329 54.000 0.011 0.000 0.847 111 D CB 0.151 40.991 40.800 0.066 0.000 0.988 111 D HN 0.100 8.487 8.370 0.168 0.085 0.480 112 W N -1.529 119.752 121.300 -0.032 0.000 2.409 112 W HA -0.197 4.426 4.660 -0.061 0.000 0.299 112 W C 0.961 177.469 176.519 -0.019 0.000 1.203 112 W CA 2.047 59.368 57.345 -0.040 0.000 1.298 112 W CB -0.866 28.570 29.460 -0.040 0.000 1.127 112 W HN -0.337 8.100 8.180 0.427 0.000 0.528 113 R N -0.186 119.092 120.500 -2.038 0.000 2.249 113 R HA -0.362 2.578 4.340 -2.334 0.000 0.230 113 R C 2.313 178.179 176.300 -0.723 0.000 1.121 113 R CA 4.054 59.061 56.100 -1.820 0.000 0.997 113 R CB -0.562 28.866 30.300 -1.453 0.000 0.867 113 R HN 0.319 7.070 8.270 -2.533 0.000 0.465 114 R N -1.246 118.977 120.500 -0.462 0.000 2.057 114 R HA -0.163 4.041 4.340 -0.227 0.000 0.224 114 R C 1.706 177.908 176.300 -0.163 0.000 1.136 114 R CA 1.855 57.811 56.100 -0.241 0.000 0.968 114 R CB -0.605 29.596 30.300 -0.166 0.000 0.863 114 R HN -0.771 7.052 8.270 -0.467 0.167 0.433 115 L N 0.703 121.851 121.223 -0.125 0.000 2.046 115 L HA -0.159 4.154 4.340 -0.045 0.000 0.208 115 L C 1.888 178.752 176.870 -0.010 0.000 1.077 115 L CA 2.939 57.747 54.840 -0.054 0.000 0.747 115 L CB -0.312 41.718 42.059 -0.049 0.000 0.896 115 L HN -0.640 7.509 8.230 -0.134 0.000 0.432 116 A N -1.147 121.652 122.820 -0.035 0.000 1.873 116 A HA -0.411 4.015 4.320 0.177 0.000 0.218 116 A C 2.203 179.798 177.584 0.018 0.000 1.193 116 A CA 3.419 55.488 52.037 0.053 0.000 0.629 116 A CB -0.954 18.029 19.000 -0.028 0.000 0.826 116 A HN 0.962 8.920 8.150 -0.108 0.126 0.447 117 R N -2.056 118.393 120.500 -0.085 0.000 2.082 117 R HA -0.302 4.021 4.340 -0.029 0.000 0.234 117 R C 3.248 179.548 176.300 -0.000 0.000 1.136 117 R CA 2.822 58.893 56.100 -0.050 0.000 0.935 117 R CB -0.666 29.574 30.300 -0.100 0.000 0.842 117 R HN -0.541 7.615 8.270 -0.189 0.000 0.430 118 Q N -0.511 119.283 119.800 -0.010 0.000 2.181 118 Q HA -0.237 4.104 4.340 0.002 0.000 0.205 118 Q C 2.206 178.250 176.000 0.073 0.000 0.980 118 Q CA 2.440 58.249 55.803 0.010 0.000 0.862 118 Q CB -0.324 28.401 28.738 -0.020 0.000 0.905 118 Q HN -0.415 7.829 8.270 -0.042 0.000 0.429 119 L N -5.000 116.309 121.223 0.144 0.000 2.465 119 L HA -0.218 4.327 4.340 0.343 0.000 0.224 119 L C -1.075 175.914 176.870 0.198 0.000 1.145 119 L CA 1.003 56.018 54.840 0.291 0.000 0.834 119 L CB 0.179 42.533 42.059 0.493 0.000 0.944 119 L HN 0.115 8.198 8.230 0.117 0.216 0.451 120 K N -7.375 113.099 120.400 0.123 0.000 2.996 120 K HA -0.281 4.095 4.320 0.060 -0.020 0.223 120 K C -1.668 174.981 176.600 0.083 0.000 1.263 120 K CA 0.040 56.378 56.287 0.084 0.000 0.687 120 K CB -2.892 29.655 32.500 0.078 0.000 2.017 120 K HN -0.168 7.933 8.250 0.101 0.209 0.561 121 V N 1.187 121.151 119.914 0.083 0.000 2.407 121 V HA 0.118 4.298 4.120 0.101 0.000 0.278 121 V C 0.093 176.221 176.094 0.056 0.000 1.037 121 V CA -1.357 60.996 62.300 0.089 0.000 0.900 121 V CB 1.320 33.214 31.823 0.118 0.000 0.983 121 V HN -0.371 7.757 8.190 0.073 0.106 0.459 122 S N 7.628 123.363 115.700 0.058 0.000 2.634 122 S HA 0.018 4.506 4.470 0.030 0.000 0.261 122 S C 0.523 175.150 174.600 0.044 0.000 1.271 122 S CA -0.753 57.472 58.200 0.041 0.000 0.985 122 S CB 1.733 64.957 63.200 0.040 0.000 0.968 122 S HN 0.291 8.641 8.310 0.068 0.000 0.568 123 D N -0.494 119.925 120.400 0.032 0.000 2.224 123 D HA -0.116 4.544 4.640 0.033 0.000 0.205 123 D C 1.620 177.948 176.300 0.047 0.000 0.965 123 D CA 2.585 56.605 54.000 0.033 0.000 0.852 123 D CB -0.119 40.692 40.800 0.019 0.000 0.947 123 D HN 0.522 8.906 8.370 0.025 0.000 0.494 124 T N 0.893 115.473 114.554 0.043 0.000 2.962 124 T HA -0.238 4.134 4.350 0.038 0.000 0.270 124 T C 1.277 176.013 174.700 0.060 0.000 1.088 124 T CA 3.099 65.225 62.100 0.043 0.000 1.127 124 T CB -0.198 68.691 68.868 0.034 0.000 0.883 124 T HN -0.495 7.736 8.240 0.038 0.032 0.493 125 K N 0.208 120.656 120.400 0.080 0.000 2.121 125 K HA -0.021 4.352 4.320 0.089 0.000 0.203 125 K C 1.413 178.114 176.600 0.169 0.000 1.041 125 K CA 1.217 57.570 56.287 0.111 0.000 0.969 125 K CB 0.140 32.712 32.500 0.121 0.000 0.799 125 K HN -0.792 7.342 8.250 0.075 0.161 0.456 126 I N 0.989 121.681 120.570 0.204 0.000 2.185 126 I HA -0.591 3.954 4.170 0.626 0.000 0.246 126 I C 1.616 177.885 176.117 0.252 0.000 1.088 126 I CA 4.647 66.146 61.300 0.331 0.000 1.347 126 I CB -0.216 37.878 38.000 0.157 0.000 1.041 126 I HN -0.426 7.875 8.210 0.151 0.000 0.415 127 D N -1.740 118.747 120.400 0.144 0.000 2.178 127 D HA -0.314 4.390 4.640 0.108 0.000 0.202 127 D C 1.819 178.167 176.300 0.080 0.000 0.974 127 D CA 3.448 57.508 54.000 0.100 0.000 0.841 127 D CB -0.143 40.695 40.800 0.064 0.000 0.953 127 D HN -0.329 8.106 8.370 0.117 0.005 0.478 128 S N 0.508 116.254 115.700 0.077 0.000 2.336 128 S HA -0.189 4.288 4.470 0.012 0.000 0.216 128 S C 2.085 176.699 174.600 0.023 0.000 1.032 128 S CA 2.848 61.070 58.200 0.036 0.000 0.973 128 S CB 0.134 63.357 63.200 0.037 0.000 0.888 128 S HN -0.376 7.837 8.310 0.095 0.154 0.455 129 I N 2.726 123.338 120.570 0.070 0.000 2.185 129 I HA -0.607 3.574 4.170 0.018 0.000 0.246 129 I C 1.341 177.471 176.117 0.022 0.000 1.088 129 I CA 4.607 65.932 61.300 0.041 0.000 1.347 129 I CB 0.057 38.100 38.000 0.072 0.000 1.041 129 I HN 0.696 8.858 8.210 0.114 0.117 0.415 130 E N -2.002 118.259 120.200 0.100 0.000 2.118 130 E HA -0.411 3.999 4.350 0.100 0.000 0.195 130 E C 1.949 178.566 176.600 0.028 0.000 0.992 130 E CA 3.066 59.531 56.400 0.108 0.000 0.804 130 E CB -0.338 29.473 29.700 0.186 0.000 0.741 130 E HN 0.011 8.360 8.360 0.176 0.117 0.458 131 D N -0.961 119.433 120.400 -0.009 0.000 2.117 131 D HA -0.170 4.450 4.640 -0.034 0.000 0.198 131 D C 1.981 178.176 176.300 -0.174 0.000 0.982 131 D CA 2.253 56.217 54.000 -0.060 0.000 0.828 131 D CB 0.125 40.896 40.800 -0.049 0.000 0.967 131 D HN -0.417 7.855 8.370 0.014 0.107 0.464 132 R N -2.596 117.727 120.500 -0.295 0.000 2.159 132 R HA -0.264 3.744 4.340 -0.552 0.000 0.237 132 R C 0.668 176.328 176.300 -1.067 0.000 1.131 132 R CA 2.335 58.003 56.100 -0.720 0.000 0.982 132 R CB 0.478 30.274 30.300 -0.840 0.000 0.868 132 R HN -0.176 7.973 8.270 -0.202 0.000 0.453 133 Y N -5.255 115.002 120.300 -0.073 0.000 2.541 133 Y HA 0.388 4.901 4.550 -0.061 0.000 0.350 133 Y C -2.454 173.410 175.900 -0.060 0.000 1.075 133 Y CA -3.264 54.788 58.100 -0.080 0.000 1.302 133 Y CB 0.192 38.573 38.460 -0.133 0.000 1.094 133 Y HN -0.574 7.463 8.280 -0.186 0.131 0.579 134 P HA 0.047 4.589 4.420 0.053 -0.090 0.225 134 P C -0.063 177.271 177.300 0.056 0.000 1.156 134 P CA 0.906 64.034 63.100 0.047 0.000 0.787 134 P CB 0.491 32.203 31.700 0.021 0.000 0.802 135 R N -2.577 117.959 120.500 0.060 0.000 2.734 135 R HA 0.221 4.585 4.340 0.040 0.000 0.395 135 R C -1.305 175.014 176.300 0.033 0.000 1.096 135 R CA -0.456 55.670 56.100 0.043 0.000 1.071 135 R CB -0.385 29.935 30.300 0.033 0.000 1.348 135 R HN -0.171 8.113 8.270 0.077 0.033 0.600 136 N N 0.157 118.873 118.700 0.027 0.000 2.976 136 N HA 0.130 4.838 4.740 -0.052 0.000 0.220 136 N C -0.947 174.474 175.510 -0.149 0.000 1.428 136 N CA 0.433 53.455 53.050 -0.047 0.000 0.748 136 N CB 1.118 39.588 38.487 -0.029 0.000 1.484 136 N HN -0.354 8.055 8.380 0.048 0.000 0.578 137 L N 1.700 122.836 121.223 -0.146 0.000 2.109 137 L HA -0.186 3.894 4.340 -0.433 0.000 0.207 137 L C 1.490 178.155 176.870 -0.341 0.000 1.086 137 L CA 2.710 57.378 54.840 -0.287 0.000 0.760 137 L CB -0.198 41.797 42.059 -0.106 0.000 0.910 137 L HN 0.183 8.367 8.230 -0.076 0.000 0.437 138 T N -1.631 112.791 114.554 -0.221 0.000 2.760 138 T HA -0.388 3.867 4.350 -0.158 0.000 0.269 138 T C 1.708 176.223 174.700 -0.308 0.000 1.047 138 T CA 4.066 66.043 62.100 -0.204 0.000 1.139 138 T CB -0.923 67.861 68.868 -0.141 0.000 0.855 138 T HN 0.460 8.606 8.240 -0.156 0.000 0.471 139 E N 0.256 120.179 120.200 -0.461 0.000 2.075 139 E HA 0.047 4.097 4.350 -0.500 0.000 0.190 139 E C 1.882 177.990 176.600 -0.821 0.000 0.969 139 E CA 1.795 57.768 56.400 -0.711 0.000 0.815 139 E CB -0.417 28.635 29.700 -1.080 0.000 0.776 139 E HN -0.727 7.238 8.360 -0.435 0.134 0.457 140 R N 0.074 120.078 120.500 -0.826 0.000 2.105 140 R HA -0.339 3.894 4.340 -0.178 0.000 0.239 140 R C 2.187 178.138 176.300 -0.582 0.000 1.135 140 R CA 3.145 58.929 56.100 -0.526 0.000 0.967 140 R CB -0.508 29.448 30.300 -0.574 0.000 0.861 140 R HN -0.655 7.156 8.270 -0.765 0.000 0.442 141 V N 0.148 119.710 119.914 -0.588 0.000 2.220 141 V HA -0.431 3.558 4.120 -0.219 0.000 0.246 141 V C 1.983 177.975 176.094 -0.169 0.000 1.049 141 V CA 2.906 65.025 62.300 -0.302 0.000 1.003 141 V CB -0.778 30.934 31.823 -0.185 0.000 0.634 141 V HN 0.549 8.259 8.190 -0.603 0.119 0.444 142 R N -1.994 118.393 120.500 -0.188 0.000 2.174 142 R HA -0.523 3.757 4.340 -0.100 0.000 0.253 142 R C 2.041 178.304 176.300 -0.063 0.000 1.165 142 R CA 3.707 59.735 56.100 -0.121 0.000 0.984 142 R CB -0.383 29.830 30.300 -0.146 0.000 0.873 142 R HN -0.680 7.448 8.270 -0.237 0.000 0.456 143 E N -2.427 117.726 120.200 -0.078 0.000 2.028 143 E HA -0.291 4.076 4.350 0.029 0.000 0.191 143 E C 1.997 178.638 176.600 0.068 0.000 0.988 143 E CA 2.809 59.216 56.400 0.011 0.000 0.799 143 E CB -0.637 29.085 29.700 0.038 0.000 0.755 143 E HN -0.647 7.461 8.360 -0.167 0.153 0.447 144 S N 0.279 116.037 115.700 0.097 0.000 2.351 144 S HA -0.323 4.274 4.470 0.213 0.000 0.220 144 S C 2.235 176.994 174.600 0.265 0.000 1.035 144 S CA 3.198 61.527 58.200 0.216 0.000 1.031 144 S CB -0.525 62.866 63.200 0.318 0.000 0.928 144 S HN -0.398 7.931 8.310 0.032 0.000 0.433 145 L N 1.343 122.704 121.223 0.230 0.000 2.149 145 L HA -0.481 4.370 4.340 0.852 0.000 0.223 145 L C 1.856 178.966 176.870 0.401 0.000 1.089 145 L CA 3.377 58.486 54.840 0.447 0.000 0.800 145 L CB -0.754 41.345 42.059 0.067 0.000 0.897 145 L HN -0.338 7.957 8.230 0.108 0.000 0.443 146 R N -1.517 119.086 120.500 0.170 0.000 2.091 146 R HA -0.307 4.057 4.340 0.040 0.000 0.238 146 R C 2.038 178.367 176.300 0.048 0.000 1.136 146 R CA 2.985 59.130 56.100 0.074 0.000 0.959 146 R CB -0.564 29.765 30.300 0.048 0.000 0.856 146 R HN -0.502 7.748 8.270 0.128 0.097 0.437 147 I N -2.537 118.095 120.570 0.102 0.000 2.385 147 I HA -0.066 4.112 4.170 0.013 0.000 0.244 147 I C 1.126 177.286 176.117 0.073 0.000 1.089 147 I CA -0.533 60.809 61.300 0.070 0.000 1.410 147 I CB -1.048 37.016 38.000 0.107 0.000 1.117 147 I HN 0.271 8.449 8.210 0.148 0.120 0.429 148 W N 0.677 121.989 121.300 0.020 0.000 2.288 148 W HA -0.598 4.102 4.660 0.068 0.000 0.346 148 W C 0.868 177.386 176.519 -0.002 0.000 1.402 148 W CA 3.747 61.113 57.345 0.035 0.000 1.311 148 W CB -1.035 28.445 29.460 0.032 0.000 1.100 148 W HN 0.357 8.614 8.180 0.362 0.140 0.468 149 K N -2.238 117.355 120.400 -1.345 0.000 2.217 149 K HA -0.450 2.750 4.320 -1.866 0.000 0.202 149 K C 2.220 178.410 176.600 -0.683 0.000 1.051 149 K CA 2.539 57.840 56.287 -1.642 0.000 0.952 149 K CB -0.413 30.872 32.500 -2.026 0.000 0.736 149 K HN -0.632 7.191 8.250 -0.711 0.000 0.453 150 N N -1.090 117.369 118.700 -0.400 0.000 2.247 150 N HA -0.293 4.320 4.740 -0.212 0.000 0.189 150 N C 2.009 177.409 175.510 -0.184 0.000 1.009 150 N CA 3.044 55.962 53.050 -0.220 0.000 0.872 150 N CB -0.424 37.993 38.487 -0.116 0.000 0.980 150 N HN 0.001 8.045 8.380 -0.342 0.131 0.436 151 T N 0.458 114.900 114.554 -0.187 0.000 2.980 151 T HA -0.038 4.261 4.350 -0.085 0.000 0.239 151 T C 1.118 175.738 174.700 -0.133 0.000 1.011 151 T CA 3.499 65.532 62.100 -0.112 0.000 1.171 151 T CB 0.363 69.204 68.868 -0.047 0.000 0.873 151 T HN -0.644 7.427 8.240 -0.227 0.032 0.431 152 E N -0.082 120.011 120.200 -0.178 0.000 2.416 152 E HA -0.058 4.257 4.350 -0.058 0.000 0.189 152 E C 0.590 177.022 176.600 -0.281 0.000 1.091 152 E CA 0.215 56.525 56.400 -0.150 0.000 0.889 152 E CB -0.101 29.579 29.700 -0.033 0.000 1.015 152 E HN -0.662 7.571 8.360 -0.213 0.000 0.479 153 K N -1.478 118.729 120.400 -0.321 0.000 2.007 153 K HA -0.499 3.572 4.320 -0.435 -0.012 0.231 153 K C 2.358 178.834 176.600 -0.207 0.000 1.044 153 K CA 3.403 59.503 56.287 -0.311 0.000 0.996 153 K CB -1.381 30.988 32.500 -0.218 0.000 0.738 153 K HN -0.039 7.916 8.250 -0.300 0.115 0.447 154 E N -1.095 119.028 120.200 -0.128 0.000 2.204 154 E HA -0.262 4.049 4.350 -0.066 0.000 0.195 154 E C 0.725 177.296 176.600 -0.050 0.000 0.990 154 E CA 1.925 58.282 56.400 -0.072 0.000 0.821 154 E CB -0.702 28.970 29.700 -0.047 0.000 0.750 154 E HN 0.374 8.663 8.360 -0.118 0.000 0.477 155 N N -2.640 116.027 118.700 -0.055 0.000 2.251 155 N HA -0.034 4.737 4.740 0.051 0.000 0.217 155 N C -1.345 174.149 175.510 -0.027 0.000 1.124 155 N CA -0.293 52.773 53.050 0.027 0.000 0.843 155 N CB 0.558 39.095 38.487 0.083 0.000 1.024 155 N HN -0.226 7.970 8.380 -0.085 0.133 0.501 156 A N -1.156 121.508 122.820 -0.260 0.000 3.012 156 A HA 0.392 3.714 4.320 -1.663 0.000 0.295 156 A C -0.776 176.757 177.584 -0.085 0.000 1.338 156 A CA -1.050 50.617 52.037 -0.618 0.000 0.981 156 A CB -0.037 18.539 19.000 -0.706 0.000 1.091 156 A HN -0.451 7.367 8.150 -0.205 0.209 0.602 157 T N -2.192 112.403 114.554 0.068 0.000 2.726 157 T HA -0.060 4.358 4.350 0.113 0.000 0.294 157 T C 0.924 175.749 174.700 0.209 0.000 1.013 157 T CA -2.094 60.086 62.100 0.133 0.000 0.996 157 T CB 0.627 69.556 68.868 0.102 0.000 1.016 157 T HN -0.852 7.345 8.240 0.079 0.090 0.529 158 V N 1.776 121.769 119.914 0.132 0.000 2.278 158 V HA -0.526 3.635 4.120 0.068 0.000 0.251 158 V C 1.738 177.910 176.094 0.131 0.000 1.062 158 V CA 4.375 66.728 62.300 0.089 0.000 1.038 158 V CB -0.693 31.137 31.823 0.012 0.000 0.646 158 V HN 0.199 8.444 8.190 0.092 0.000 0.447 159 A N -3.107 119.784 122.820 0.119 0.000 1.908 159 A HA -0.303 4.060 4.320 0.072 0.000 0.218 159 A C 1.334 179.016 177.584 0.164 0.000 1.181 159 A CA 3.283 55.385 52.037 0.108 0.000 0.627 159 A CB -1.199 17.854 19.000 0.087 0.000 0.818 159 A HN 0.306 8.516 8.150 0.100 0.000 0.445 160 H N -0.230 118.906 119.070 0.109 0.000 2.352 160 H HA -0.321 4.301 4.556 0.110 0.000 0.299 160 H C 2.180 177.607 175.328 0.165 0.000 1.097 160 H CA 3.204 59.338 56.048 0.143 0.000 1.311 160 H CB 0.139 30.013 29.762 0.187 0.000 1.377 160 H HN -0.604 7.772 8.280 0.318 0.095 0.504 161 L N -1.435 120.084 121.223 0.493 0.000 1.955 161 L HA -0.405 4.185 4.340 0.416 0.000 0.213 161 L C 1.992 178.922 176.870 0.100 0.000 1.072 161 L CA 3.324 58.363 54.840 0.331 0.000 0.755 161 L CB -1.373 40.854 42.059 0.280 0.000 0.888 161 L HN -0.366 8.092 8.230 0.515 0.081 0.432 162 V N -1.199 118.757 119.914 0.071 0.000 2.261 162 V HA -0.459 3.668 4.120 0.010 0.000 0.246 162 V C 2.548 178.643 176.094 0.001 0.000 1.047 162 V CA 3.552 65.865 62.300 0.021 0.000 1.015 162 V CB -1.396 30.438 31.823 0.017 0.000 0.642 162 V HN -0.246 7.999 8.190 0.092 0.000 0.446 163 G N -1.600 107.203 108.800 0.004 0.000 2.469 163 G HA2 -0.384 3.604 3.960 -0.014 0.000 0.219 163 G HA3 -0.384 3.568 3.960 -0.013 0.000 0.219 163 G C 0.643 175.506 174.900 -0.060 0.000 1.150 163 G CA 2.440 47.528 45.100 -0.020 0.000 0.763 163 G HN 0.468 8.674 8.290 0.032 0.104 0.561 164 A N 2.683 125.435 122.820 -0.112 0.000 1.872 164 A HA -0.166 4.072 4.320 -0.138 0.000 0.214 164 A C 2.525 180.064 177.584 -0.075 0.000 1.187 164 A CA 2.149 54.100 52.037 -0.144 0.000 0.614 164 A CB -0.459 18.377 19.000 -0.274 0.000 0.826 164 A HN 0.062 8.024 8.150 -0.113 0.120 0.442 165 L N -1.102 120.092 121.223 -0.049 0.000 2.051 165 L HA -0.471 3.846 4.340 -0.038 0.000 0.214 165 L C 2.760 179.610 176.870 -0.034 0.000 1.076 165 L CA 3.021 57.840 54.840 -0.035 0.000 0.758 165 L CB -0.295 41.752 42.059 -0.019 0.000 0.890 165 L HN 0.311 8.343 8.230 -0.040 0.174 0.433 166 R N -1.805 118.677 120.500 -0.031 0.000 2.083 166 R HA -0.349 3.978 4.340 -0.023 0.000 0.237 166 R C 2.411 178.692 176.300 -0.032 0.000 1.137 166 R CA 3.070 59.154 56.100 -0.027 0.000 0.951 166 R CB -0.868 29.419 30.300 -0.022 0.000 0.851 166 R HN 0.088 8.334 8.270 -0.030 0.006 0.434 167 S N -0.673 115.004 115.700 -0.038 0.000 2.465 167 S HA -0.211 4.240 4.470 -0.033 0.000 0.241 167 S C 0.350 174.924 174.600 -0.044 0.000 1.000 167 S CA 2.449 60.626 58.200 -0.039 0.000 0.964 167 S CB -0.218 62.955 63.200 -0.045 0.000 0.763 167 S HN -0.260 7.941 8.310 -0.043 0.083 0.512 168 C N -0.726 118.545 119.300 -0.047 0.000 2.524 168 C HA 0.024 4.445 4.460 -0.065 0.000 0.301 168 C C -0.733 174.229 174.990 -0.047 0.000 1.296 168 C CA -0.332 58.652 59.018 -0.056 0.000 1.683 168 C CB -0.324 27.380 27.740 -0.061 0.000 1.764 168 C HN -0.477 7.528 8.230 -0.045 0.198 0.597 169 Q N -4.987 114.791 119.800 -0.037 0.000 2.461 169 Q HA -0.367 3.958 4.340 -0.025 0.000 0.264 169 Q C -0.620 175.365 176.000 -0.026 0.000 1.085 169 Q CA 1.489 57.274 55.803 -0.029 0.000 1.006 169 Q CB -2.485 26.234 28.738 -0.032 0.000 1.437 169 Q HN -0.254 7.888 8.270 -0.035 0.107 0.514 170 M N -0.747 118.837 119.600 -0.026 0.000 3.234 170 M HA 0.209 4.679 4.480 -0.017 0.000 0.211 170 M C -0.943 175.348 176.300 -0.016 0.000 1.149 170 M CA -1.295 53.993 55.300 -0.020 0.000 1.050 170 M CB -0.490 32.097 32.600 -0.022 0.000 1.281 170 M HN -0.657 7.573 8.290 -0.029 0.042 0.574 171 N N 1.790 120.481 118.700 -0.015 0.000 2.084 171 N HA -0.320 4.413 4.740 -0.013 0.000 0.190 171 N C 1.532 177.036 175.510 -0.010 0.000 1.030 171 N CA 3.983 57.025 53.050 -0.012 0.000 0.849 171 N CB -0.042 38.439 38.487 -0.011 0.000 1.012 171 N HN -0.013 8.358 8.380 -0.015 0.000 0.423 172 L N -0.298 120.920 121.223 -0.009 0.000 2.021 172 L HA -0.313 4.023 4.340 -0.006 0.000 0.215 172 L C 2.005 178.870 176.870 -0.007 0.000 1.074 172 L CA 3.668 58.504 54.840 -0.007 0.000 0.760 172 L CB -0.715 41.341 42.059 -0.006 0.000 0.889 172 L HN -0.014 8.211 8.230 -0.009 0.000 0.433 173 V N -1.124 118.785 119.914 -0.007 0.000 2.221 173 V HA -0.442 3.674 4.120 -0.006 0.000 0.242 173 V C 2.032 178.121 176.094 -0.009 0.000 1.041 173 V CA 3.024 65.320 62.300 -0.007 0.000 0.995 173 V CB -0.624 31.196 31.823 -0.006 0.000 0.635 173 V HN -0.453 7.733 8.190 -0.008 -0.000 0.448 174 A N -1.159 121.655 122.820 -0.010 0.000 2.009 174 A HA -0.500 3.815 4.320 -0.009 0.000 0.222 174 A C 2.258 179.836 177.584 -0.009 0.000 1.175 174 A CA 3.200 55.231 52.037 -0.010 0.000 0.651 174 A CB -1.018 17.975 19.000 -0.012 0.000 0.815 174 A HN 0.449 8.592 8.150 -0.012 0.000 0.459 175 D N -1.247 119.148 120.400 -0.009 0.000 2.097 175 D HA -0.254 4.382 4.640 -0.007 0.000 0.195 175 D C 2.267 178.562 176.300 -0.009 0.000 0.989 175 D CA 3.399 57.394 54.000 -0.008 0.000 0.827 175 D CB -0.352 40.444 40.800 -0.007 0.000 0.966 175 D HN 0.520 8.650 8.370 -0.009 0.234 0.456 176 L N -3.098 118.119 121.223 -0.010 0.000 2.141 176 L HA -0.196 4.137 4.340 -0.012 0.000 0.209 176 L C 1.609 178.469 176.870 -0.017 0.000 1.094 176 L CA 3.347 58.179 54.840 -0.012 0.000 0.763 176 L CB -0.567 41.485 42.059 -0.011 0.000 0.908 176 L HN -0.235 7.901 8.230 -0.009 0.088 0.437 177 V N -1.631 118.272 119.914 -0.017 0.000 2.719 177 V HA -0.396 3.704 4.120 -0.033 0.000 0.252 177 V C 2.078 178.162 176.094 -0.017 0.000 1.065 177 V CA 3.087 65.373 62.300 -0.023 0.000 1.086 177 V CB -0.948 30.863 31.823 -0.020 0.000 0.700 177 V HN -0.373 7.707 8.190 -0.014 0.102 0.467 178 Q N 0.110 119.904 119.800 -0.011 0.000 2.197 178 Q HA -0.455 3.883 4.340 -0.003 0.000 0.207 178 Q C 2.005 177.999 176.000 -0.009 0.000 0.984 178 Q CA 4.108 59.907 55.803 -0.007 0.000 0.869 178 Q CB -0.379 28.356 28.738 -0.006 0.000 0.906 178 Q HN 0.468 8.493 8.270 -0.010 0.239 0.426 179 E N -0.524 119.669 120.200 -0.013 0.000 2.110 179 E HA -0.301 4.267 4.350 -0.011 -0.224 0.193 179 E C 1.852 178.440 176.600 -0.019 0.000 0.988 179 E CA 2.446 58.838 56.400 -0.014 0.000 0.804 179 E CB -0.969 28.722 29.700 -0.015 0.000 0.745 179 E HN -0.701 7.528 8.360 -0.013 0.123 0.458 180 V N 1.183 121.081 119.914 -0.026 0.000 2.250 180 V HA -0.462 3.691 4.120 -0.043 -0.059 0.250 180 V C 2.669 178.747 176.094 -0.027 0.000 1.060 180 V CA 4.035 66.313 62.300 -0.038 0.000 1.030 180 V CB -0.129 31.661 31.823 -0.055 0.000 0.643 180 V HN -0.759 7.279 8.190 -0.026 0.136 0.445 181 Q N -3.091 116.699 119.800 -0.016 0.000 2.364 181 Q HA -0.289 4.048 4.340 -0.004 0.000 0.207 181 Q C 2.034 178.032 176.000 -0.004 0.000 0.970 181 Q CA 2.982 58.782 55.803 -0.005 0.000 0.888 181 Q CB -0.187 28.555 28.738 0.005 0.000 0.951 181 Q HN -0.324 7.868 8.270 -0.015 0.069 0.469 182 Q N -0.876 118.920 119.800 -0.007 0.000 2.389 182 Q HA -0.137 4.201 4.340 -0.003 0.000 0.204 182 Q C 1.626 177.622 176.000 -0.007 0.000 0.944 182 Q CA 1.398 57.198 55.803 -0.005 0.000 0.908 182 Q CB -0.187 28.548 28.738 -0.006 0.000 1.002 182 Q HN -0.443 7.627 8.270 -0.010 0.193 0.493 183 A N -1.243 121.570 122.820 -0.011 0.000 2.104 183 A HA -0.273 4.040 4.320 -0.011 0.000 0.223 183 A C 0.726 178.306 177.584 -0.007 0.000 1.164 183 A CA 2.769 54.800 52.037 -0.011 0.000 0.659 183 A CB -0.550 18.440 19.000 -0.017 0.000 0.808 183 A HN 0.015 7.985 8.150 -0.014 0.172 0.465 184 R N -6.024 114.474 120.500 -0.004 0.000 2.310 184 R HA 0.181 4.520 4.340 -0.001 0.000 0.199 184 R C 1.493 177.793 176.300 -0.000 0.000 0.891 184 R CA 0.669 56.768 56.100 -0.001 0.000 1.060 184 R CB 0.957 31.257 30.300 0.001 0.000 1.188 184 R HN -0.515 7.688 8.270 -0.004 0.065 0.607 185 D N 1.505 121.905 120.400 -0.000 0.000 2.378 185 D HA -0.109 4.532 4.640 0.002 0.000 0.222 185 D C 1.557 177.857 176.300 -0.000 0.000 0.980 185 D CA 2.018 56.019 54.000 0.001 0.000 0.907 185 D CB -0.146 40.654 40.800 0.001 0.000 0.899 185 D HN -0.558 7.739 8.370 -0.001 0.073 0.527 186 L N -2.977 118.245 121.223 -0.002 0.000 2.217 186 L HA -0.083 4.255 4.340 -0.002 0.000 0.211 186 L C 1.737 178.606 176.870 -0.001 0.000 1.107 186 L CA 2.633 57.472 54.840 -0.002 0.000 0.783 186 L CB -0.289 41.768 42.059 -0.004 0.000 0.919 186 L HN 0.085 8.240 8.230 -0.002 0.074 0.442 187 Q N 0.630 120.429 119.800 -0.001 0.000 2.045 187 Q HA -0.343 3.996 4.340 -0.001 0.000 0.206 187 Q C 1.693 177.693 176.000 -0.000 0.000 0.991 187 Q CA 2.612 58.415 55.803 -0.000 0.000 0.851 187 Q CB -0.032 28.706 28.738 0.000 0.000 0.911 187 Q HN -0.037 8.105 8.270 -0.001 0.127 0.418 188 N N -6.194 112.506 118.700 0.000 0.000 2.254 188 N HA -0.013 4.727 4.740 0.000 0.000 0.190 188 N C -0.474 175.036 175.510 0.000 0.000 1.107 188 N CA -0.546 52.505 53.050 0.000 0.000 0.869 188 N CB 0.662 39.150 38.487 0.001 0.000 0.983 188 N HN -0.204 8.177 8.380 0.000 0.000 0.487 189 R N -1.745 118.754 120.500 -0.000 0.000 2.190 189 R HA -0.334 4.067 4.340 -0.001 -0.062 0.331 189 R C -1.478 174.822 176.300 -0.000 0.000 1.136 189 R CA 0.908 57.007 56.100 -0.001 0.000 1.036 189 R CB -2.482 27.818 30.300 -0.001 0.000 2.930 189 R HN 0.040 8.136 8.270 -0.000 0.173 0.501 190 S N 0.614 116.315 115.700 0.000 0.000 2.592 190 S HA 0.079 4.549 4.470 0.000 0.000 0.151 190 S C -0.957 173.643 174.600 0.001 0.000 1.280 190 S CA -0.708 57.492 58.200 0.001 0.000 1.187 190 S CB 0.912 64.113 63.200 0.001 0.000 1.471 190 S HN -0.121 8.447 8.310 0.000 -0.258 0.409 191 G N 2.802 111.603 108.800 0.000 0.000 3.329 191 G HA2 0.203 4.163 3.960 -0.000 0.000 0.180 191 G HA3 0.203 4.248 3.960 0.002 -0.084 0.180 191 G C -1.337 173.563 174.900 0.001 0.000 1.640 191 G CA -0.378 44.722 45.100 0.001 0.000 1.018 191 G HN -0.319 7.971 8.290 -0.000 0.000 0.581 192 A N 0.000 122.820 122.820 -0.000 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 192 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 192 A HN 0.000 8.150 8.150 -0.001 0.000 0.486