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 1tzy_1_F DATA FIRST_RESID 33 DATA SEQUENCE RKESYSIYVY KVLKQVHPDT GISSKAMGIM NSFVNDIFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SSK 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 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R C 0.000 176.284 176.300 -0.026 0.000 0.893 33 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 33 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 34 K N 1.750 122.138 120.400 -0.019 0.000 2.154 34 K HA 0.168 4.488 4.320 -0.000 0.000 0.264 34 K C -0.358 176.216 176.600 -0.043 0.000 1.008 34 K CA -0.501 55.772 56.287 -0.024 0.000 0.937 34 K CB 0.875 33.378 32.500 0.005 0.000 1.002 34 K HN 0.083 8.333 8.250 0.000 0.000 0.469 35 E N 0.927 121.082 120.200 -0.076 0.000 2.414 35 E HA -0.053 4.297 4.350 -0.000 0.000 0.263 35 E C -0.723 175.793 176.600 -0.141 0.000 1.000 35 E CA 0.408 56.708 56.400 -0.167 0.000 0.914 35 E CB 0.650 30.186 29.700 -0.274 0.000 0.948 35 E HN 0.378 8.738 8.360 0.000 0.000 0.444 36 S N 3.683 119.270 115.700 -0.188 0.000 2.480 36 S HA 0.303 4.773 4.470 -0.000 0.000 0.286 36 S C -0.690 173.804 174.600 -0.175 0.000 1.180 36 S CA -0.460 57.688 58.200 -0.087 0.000 1.075 36 S CB 0.239 63.409 63.200 -0.049 0.000 0.996 36 S HN 0.583 8.893 8.310 0.000 0.000 0.487 37 Y N 2.453 122.834 120.300 0.136 0.000 2.660 37 Y HA 0.242 4.792 4.550 -0.000 0.000 0.254 37 Y C 2.049 178.063 175.900 0.189 0.000 1.176 37 Y CA -0.358 57.907 58.100 0.276 0.000 1.195 37 Y CB 0.151 38.767 38.460 0.261 0.000 1.190 37 Y HN 0.592 8.872 8.280 0.000 0.000 0.535 38 S N 0.543 116.347 115.700 0.172 0.000 2.365 38 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 38 S C 1.925 176.548 174.600 0.038 0.000 1.039 38 S CA 1.534 59.795 58.200 0.102 0.000 1.033 38 S CB -0.177 63.043 63.200 0.033 0.000 0.887 38 S HN 0.344 8.654 8.310 0.000 0.000 0.447 39 I N 0.679 121.147 120.570 -0.169 0.000 2.264 39 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 39 I C 1.974 177.976 176.117 -0.192 0.000 1.111 39 I CA 1.151 62.283 61.300 -0.279 0.000 1.382 39 I CB -1.657 36.011 38.000 -0.552 0.000 1.060 39 I HN 0.320 8.530 8.210 0.000 0.000 0.418 40 Y N -0.023 120.380 120.300 0.172 0.000 2.286 40 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 40 Y C 2.646 178.639 175.900 0.155 0.000 1.124 40 Y CA 0.526 58.726 58.100 0.166 0.000 1.178 40 Y CB -1.348 37.229 38.460 0.195 0.000 1.010 40 Y HN -0.125 8.155 8.280 0.000 0.000 0.536 41 V N -0.553 119.543 119.914 0.304 0.000 2.332 41 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 41 V C 2.066 178.259 176.094 0.165 0.000 1.055 41 V CA 2.073 64.502 62.300 0.214 0.000 1.038 41 V CB -0.906 31.042 31.823 0.208 0.000 0.651 41 V HN 0.450 8.640 8.190 0.000 0.000 0.450 42 Y N 1.004 121.343 120.300 0.065 0.000 2.128 42 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 42 Y C 2.566 178.493 175.900 0.045 0.000 1.154 42 Y CA 2.109 60.231 58.100 0.038 0.000 1.149 42 Y CB -0.104 38.359 38.460 0.005 0.000 0.976 42 Y HN 0.162 8.442 8.280 0.000 0.000 0.505 43 K N -0.791 119.681 120.400 0.121 0.000 2.063 43 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 43 K C 1.904 178.503 176.600 -0.002 0.000 1.048 43 K CA 1.680 58.004 56.287 0.060 0.000 0.928 43 K CB -0.367 32.217 32.500 0.139 0.000 0.713 43 K HN 0.184 8.434 8.250 0.000 0.000 0.442 44 V N 1.330 121.264 119.914 0.033 0.000 2.358 44 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 44 V C 2.102 178.168 176.094 -0.046 0.000 1.047 44 V CA 1.315 63.622 62.300 0.011 0.000 1.035 44 V CB -0.389 31.463 31.823 0.048 0.000 0.658 44 V HN 0.263 8.453 8.190 0.000 0.000 0.452 45 L N 0.349 121.522 121.223 -0.083 0.000 2.012 45 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 45 L C 2.407 179.184 176.870 -0.154 0.000 1.073 45 L CA 2.004 56.775 54.840 -0.116 0.000 0.748 45 L CB -0.806 41.152 42.059 -0.168 0.000 0.891 45 L HN 0.179 8.409 8.230 0.000 0.000 0.431 46 K N -0.726 119.524 120.400 -0.250 0.000 2.103 46 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 46 K C 2.066 178.612 176.600 -0.090 0.000 1.048 46 K CA 1.952 58.127 56.287 -0.186 0.000 0.930 46 K CB -0.153 32.232 32.500 -0.192 0.000 0.716 46 K HN 0.600 8.850 8.250 0.000 0.000 0.444 47 Q N 0.093 119.849 119.800 -0.073 0.000 2.083 47 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 47 Q C 2.245 178.193 176.000 -0.087 0.000 0.969 47 Q CA 1.647 57.416 55.803 -0.057 0.000 0.838 47 Q CB -0.044 28.671 28.738 -0.040 0.000 0.900 47 Q HN 0.293 8.563 8.270 0.000 0.000 0.436 48 V N -2.994 116.850 119.914 -0.118 0.000 2.725 48 V HA -0.013 4.107 4.120 -0.000 0.000 0.247 48 V C 0.218 176.088 176.094 -0.372 0.000 1.058 48 V CA 0.968 63.127 62.300 -0.234 0.000 1.080 48 V CB -0.133 31.540 31.823 -0.251 0.000 0.713 48 V HN 0.265 8.455 8.190 0.000 0.000 0.465 49 H N 0.525 119.561 119.070 -0.058 0.000 2.538 49 H HA 0.418 4.974 4.556 -0.000 0.000 0.239 49 H C -2.394 172.894 175.328 -0.066 0.000 1.401 49 H CA -1.411 54.604 56.048 -0.054 0.000 1.499 49 H CB 1.471 31.203 29.762 -0.051 0.000 1.624 49 H HN 0.209 8.489 8.280 0.000 0.000 0.524 50 P HA -0.165 4.255 4.420 0.000 0.000 0.219 50 P C 0.430 177.734 177.300 0.007 0.000 1.146 50 P CA 1.270 64.369 63.100 -0.002 0.000 0.808 50 P CB 0.387 32.086 31.700 -0.002 0.000 0.779 51 D N -1.513 118.903 120.400 0.027 0.000 2.525 51 D HA 0.094 4.734 4.640 -0.000 0.000 0.229 51 D C -0.067 176.235 176.300 0.004 0.000 1.202 51 D CA 0.383 54.392 54.000 0.015 0.000 0.828 51 D CB 0.214 41.023 40.800 0.015 0.000 1.008 51 D HN 0.111 8.481 8.370 0.000 0.000 0.493 52 T N 0.156 114.710 114.554 -0.001 0.000 2.797 52 T HA 0.528 4.878 4.350 -0.000 0.000 0.279 52 T C 0.605 175.299 174.700 -0.009 0.000 0.991 52 T CA -0.605 61.479 62.100 -0.026 0.000 0.979 52 T CB 2.343 71.167 68.868 -0.072 0.000 0.943 52 T HN 0.034 8.274 8.240 0.000 0.000 0.444 53 G N 1.329 110.136 108.800 0.012 0.000 2.537 53 G HA2 0.752 4.712 3.960 -0.000 0.000 0.297 53 G HA3 0.752 4.712 3.960 -0.000 0.000 0.297 53 G C -1.050 173.881 174.900 0.051 0.000 1.310 53 G CA -0.571 44.564 45.100 0.058 0.000 1.027 53 G HN 0.783 9.073 8.290 0.000 0.000 0.505 54 I N -0.281 120.345 120.570 0.094 0.000 2.644 54 I HA 0.368 4.537 4.170 -0.000 0.000 0.291 54 I C 0.258 176.418 176.117 0.072 0.000 1.180 54 I CA -0.737 60.608 61.300 0.075 0.000 1.040 54 I CB 2.025 40.079 38.000 0.089 0.000 1.255 54 I HN 0.686 8.896 8.210 0.000 0.000 0.422 55 S N 4.242 119.968 115.700 0.043 0.000 2.585 55 S HA 0.120 4.590 4.470 -0.000 0.000 0.273 55 S C 1.126 175.747 174.600 0.036 0.000 1.339 55 S CA 0.398 58.618 58.200 0.033 0.000 1.028 55 S CB 1.721 64.933 63.200 0.019 0.000 0.906 55 S HN 0.763 9.073 8.310 0.000 0.000 0.528 56 S N 1.943 117.658 115.700 0.026 0.000 2.365 56 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 56 S C 1.838 176.453 174.600 0.027 0.000 1.039 56 S CA 1.828 60.042 58.200 0.023 0.000 1.033 56 S CB -0.623 62.584 63.200 0.012 0.000 0.887 56 S HN 0.808 9.118 8.310 0.000 0.000 0.447 57 K N 0.520 120.933 120.400 0.022 0.000 2.057 57 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 57 K C 2.381 178.997 176.600 0.027 0.000 1.049 57 K CA 1.163 57.463 56.287 0.022 0.000 0.931 57 K CB -0.373 32.136 32.500 0.015 0.000 0.714 57 K HN 0.427 8.677 8.250 0.000 0.000 0.440 58 A N 1.108 123.944 122.820 0.026 0.000 1.933 58 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 58 A C 2.096 179.707 177.584 0.045 0.000 1.175 58 A CA 1.545 53.599 52.037 0.028 0.000 0.628 58 A CB -0.410 18.602 19.000 0.020 0.000 0.814 58 A HN 0.242 8.392 8.150 0.000 0.000 0.444 59 M N 0.501 120.136 119.600 0.057 0.000 2.149 59 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 59 M C 1.930 178.280 176.300 0.083 0.000 1.064 59 M CA 1.707 57.053 55.300 0.078 0.000 1.102 59 M CB -0.987 31.660 32.600 0.078 0.000 1.369 59 M HN 0.324 8.614 8.290 0.000 0.000 0.408 60 G N -0.133 108.705 108.800 0.064 0.000 2.418 60 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 60 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 60 G C 1.545 176.492 174.900 0.077 0.000 1.158 60 G CA 1.198 46.337 45.100 0.065 0.000 0.771 60 G HN 0.541 8.831 8.290 0.000 0.000 0.545 61 I N 0.626 121.235 120.570 0.066 0.000 2.208 61 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 61 I C 2.873 179.057 176.117 0.112 0.000 1.097 61 I CA 0.941 62.283 61.300 0.071 0.000 1.363 61 I CB -0.146 37.876 38.000 0.037 0.000 1.051 61 I HN 0.099 8.309 8.210 0.000 0.000 0.413 62 M N -0.001 119.665 119.600 0.110 0.000 2.117 62 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 62 M C 2.028 178.461 176.300 0.222 0.000 1.065 62 M CA 1.584 56.983 55.300 0.165 0.000 1.114 62 M CB -1.497 31.182 32.600 0.133 0.000 1.361 62 M HN 0.290 8.580 8.290 0.000 0.000 0.408 63 N N 0.449 119.261 118.700 0.187 0.000 2.120 63 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 63 N C 1.797 177.414 175.510 0.178 0.000 1.024 63 N CA 1.406 54.584 53.050 0.212 0.000 0.852 63 N CB -0.271 38.329 38.487 0.187 0.000 1.003 63 N HN 0.285 8.665 8.380 0.000 0.000 0.424 64 S N 0.872 116.663 115.700 0.151 0.000 2.370 64 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 64 S C 1.688 176.378 174.600 0.149 0.000 1.033 64 S CA 0.686 58.963 58.200 0.128 0.000 1.011 64 S CB -0.424 62.842 63.200 0.109 0.000 0.852 64 S HN 0.384 8.694 8.310 0.000 0.000 0.457 65 F N 2.753 122.721 119.950 0.030 0.000 2.069 65 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 65 F C 2.135 177.933 175.800 -0.003 0.000 1.113 65 F CA 1.140 59.148 58.000 0.014 0.000 1.214 65 F CB -0.744 38.261 39.000 0.008 0.000 0.978 65 F HN -0.023 8.277 8.300 0.000 0.000 0.474 66 V N 1.159 120.997 119.914 -0.127 0.000 2.343 66 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 66 V C 2.342 178.292 176.094 -0.240 0.000 1.051 66 V CA 2.154 64.240 62.300 -0.356 0.000 1.036 66 V CB -0.894 30.667 31.823 -0.436 0.000 0.654 66 V HN 0.409 8.599 8.190 0.000 0.000 0.451 67 N N 0.129 118.797 118.700 -0.053 0.000 2.120 67 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 67 N C 1.726 177.243 175.510 0.012 0.000 1.024 67 N CA 1.756 54.820 53.050 0.022 0.000 0.852 67 N CB -0.384 38.139 38.487 0.060 0.000 1.003 67 N HN 0.523 8.903 8.380 0.000 0.000 0.424 68 D N 1.268 121.651 120.400 -0.029 0.000 2.103 68 D HA -0.125 4.515 4.640 -0.000 0.000 0.190 68 D C 1.918 178.177 176.300 -0.068 0.000 0.997 68 D CA 0.853 54.834 54.000 -0.031 0.000 0.833 68 D CB -0.111 40.678 40.800 -0.017 0.000 0.961 68 D HN 0.042 8.412 8.370 0.000 0.000 0.447 69 I N 0.265 120.707 120.570 -0.213 0.000 2.315 69 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 69 I C 2.325 178.375 176.117 -0.112 0.000 1.117 69 I CA 0.617 61.775 61.300 -0.237 0.000 1.404 69 I CB -1.368 36.342 38.000 -0.484 0.000 1.071 69 I HN 0.066 8.276 8.210 0.000 0.000 0.419 70 F N 2.311 122.135 119.950 -0.209 0.000 2.065 70 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 70 F C 2.503 178.257 175.800 -0.076 0.000 1.112 70 F CA 2.047 59.971 58.000 -0.127 0.000 1.212 70 F CB -0.366 38.583 39.000 -0.085 0.000 0.975 70 F HN 0.130 8.430 8.300 0.000 0.000 0.476 71 E N -0.234 120.162 120.200 0.327 0.000 2.051 71 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 71 E C 2.312 178.951 176.600 0.065 0.000 0.991 71 E CA 1.512 58.039 56.400 0.211 0.000 0.799 71 E CB -0.189 29.588 29.700 0.127 0.000 0.748 71 E HN 0.427 8.787 8.360 0.000 0.000 0.449 72 R N 0.358 120.867 120.500 0.014 0.000 2.083 72 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 72 R C 2.433 178.705 176.300 -0.047 0.000 1.137 72 R CA 1.361 57.450 56.100 -0.019 0.000 0.951 72 R CB -0.421 29.860 30.300 -0.031 0.000 0.851 72 R HN 0.220 8.490 8.270 0.000 0.000 0.434 73 I N 0.531 121.046 120.570 -0.092 0.000 2.252 73 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 73 I C 2.656 178.691 176.117 -0.136 0.000 1.102 73 I CA 1.109 62.334 61.300 -0.125 0.000 1.385 73 I CB -0.421 37.471 38.000 -0.180 0.000 1.064 73 I HN 0.198 8.408 8.210 0.000 0.000 0.414 74 A N 1.030 123.741 122.820 -0.181 0.000 1.902 74 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 74 A C 2.434 179.989 177.584 -0.049 0.000 1.181 74 A CA 1.870 53.817 52.037 -0.150 0.000 0.623 74 A CB -1.454 17.458 19.000 -0.146 0.000 0.818 74 A HN 0.454 8.604 8.150 0.000 0.000 0.443 75 G N -0.295 108.494 108.800 -0.018 0.000 2.491 75 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 75 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 75 G C 1.487 176.380 174.900 -0.012 0.000 1.180 75 G CA 1.502 46.599 45.100 -0.005 0.000 0.774 75 G HN 0.574 8.864 8.290 0.000 0.000 0.562 76 E N 0.920 121.108 120.200 -0.021 0.000 2.106 76 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 76 E C 2.659 179.255 176.600 -0.005 0.000 0.984 76 E CA 1.392 57.783 56.400 -0.014 0.000 0.806 76 E CB -0.584 29.104 29.700 -0.019 0.000 0.750 76 E HN 0.298 8.658 8.360 0.000 0.000 0.458 77 A N -0.040 122.765 122.820 -0.024 0.000 1.933 77 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 77 A C 2.431 180.020 177.584 0.007 0.000 1.175 77 A CA 1.957 53.982 52.037 -0.020 0.000 0.628 77 A CB -1.019 17.948 19.000 -0.054 0.000 0.814 77 A HN 0.336 8.486 8.150 0.000 0.000 0.444 78 S N -0.839 114.866 115.700 0.008 0.000 2.368 78 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 78 S C 2.197 176.835 174.600 0.064 0.000 1.029 78 S CA 1.356 59.574 58.200 0.030 0.000 0.988 78 S CB -0.343 62.867 63.200 0.016 0.000 0.838 78 S HN 0.601 8.911 8.310 0.000 0.000 0.462 79 R N 0.171 120.700 120.500 0.049 0.000 2.083 79 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 79 R C 2.382 178.766 176.300 0.140 0.000 1.137 79 R CA 1.809 57.954 56.100 0.074 0.000 0.951 79 R CB -0.591 29.724 30.300 0.024 0.000 0.851 79 R HN 0.419 8.689 8.270 0.000 0.000 0.434 80 L N -0.158 121.133 121.223 0.113 0.000 2.012 80 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 80 L C 2.671 179.619 176.870 0.130 0.000 1.073 80 L CA 1.432 56.358 54.840 0.143 0.000 0.748 80 L CB -0.543 41.565 42.059 0.081 0.000 0.891 80 L HN 0.283 8.513 8.230 0.000 0.000 0.431 81 A N -1.141 121.736 122.820 0.094 0.000 1.883 81 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 81 A C 2.302 179.948 177.584 0.103 0.000 1.186 81 A CA 1.865 53.945 52.037 0.073 0.000 0.624 81 A CB -0.996 18.040 19.000 0.059 0.000 0.822 81 A HN 0.528 8.678 8.150 0.000 0.000 0.444 82 H N -2.390 116.717 119.070 0.062 0.000 2.353 82 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 82 H C 2.024 177.429 175.328 0.128 0.000 1.090 82 H CA 2.222 58.313 56.048 0.072 0.000 1.327 82 H CB -0.308 29.488 29.762 0.057 0.000 1.383 82 H HN 0.531 8.811 8.280 0.000 0.000 0.508 83 Y N 2.082 122.401 120.300 0.030 0.000 2.165 83 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 83 Y C 1.295 177.154 175.900 -0.069 0.000 1.155 83 Y CA 2.011 60.100 58.100 -0.019 0.000 1.164 83 Y CB -0.580 37.892 38.460 0.021 0.000 0.978 83 Y HN 0.247 8.527 8.280 0.000 0.000 0.513 84 N N -0.114 118.552 118.700 -0.058 0.000 2.270 84 N HA 0.068 4.808 4.740 -0.000 0.000 0.198 84 N C -0.341 175.097 175.510 -0.120 0.000 1.117 84 N CA 0.172 53.117 53.050 -0.175 0.000 0.845 84 N CB 0.079 38.481 38.487 -0.141 0.000 0.980 84 N HN 0.067 8.447 8.380 0.000 0.000 0.486 85 K N 0.180 120.511 120.400 -0.115 0.000 3.096 85 K HA -0.191 4.129 4.320 -0.000 0.000 0.266 85 K C -0.899 175.664 176.600 -0.061 0.000 1.043 85 K CA 0.486 56.706 56.287 -0.112 0.000 0.758 85 K CB -0.872 31.562 32.500 -0.111 0.000 1.260 85 K HN 0.096 8.346 8.250 0.000 0.000 0.481 86 R N -0.001 120.479 120.500 -0.034 0.000 2.460 86 R HA 0.232 4.572 4.340 -0.000 0.000 0.303 86 R C 1.259 177.562 176.300 0.006 0.000 0.968 86 R CA -0.328 55.763 56.100 -0.016 0.000 0.889 86 R CB 1.450 31.742 30.300 -0.013 0.000 1.123 86 R HN 0.263 8.533 8.270 0.000 0.000 0.455 87 S N -0.299 115.404 115.700 0.006 0.000 2.470 87 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 87 S C 0.559 175.170 174.600 0.018 0.000 1.006 87 S CA 0.296 58.506 58.200 0.016 0.000 0.934 87 S CB 0.240 63.447 63.200 0.011 0.000 0.778 87 S HN 0.452 8.762 8.310 0.000 0.000 0.517 88 T N 2.550 117.110 114.554 0.010 0.000 2.797 88 T HA 0.552 4.902 4.350 -0.000 0.000 0.279 88 T C -0.357 174.345 174.700 0.004 0.000 0.991 88 T CA -0.532 61.572 62.100 0.007 0.000 0.979 88 T CB 1.349 70.218 68.868 0.003 0.000 0.943 88 T HN 0.201 8.441 8.240 0.000 0.000 0.444 89 I N 4.139 124.709 120.570 0.001 0.000 2.379 89 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 89 I C 1.234 177.339 176.117 -0.020 0.000 1.063 89 I CA -0.176 61.117 61.300 -0.010 0.000 1.351 89 I CB 0.706 38.696 38.000 -0.017 0.000 1.410 89 I HN 0.716 8.926 8.210 0.000 0.000 0.505 90 T N 0.773 115.313 114.554 -0.023 0.000 2.938 90 T HA 0.218 4.568 4.350 -0.000 0.000 0.285 90 T C 1.239 175.915 174.700 -0.040 0.000 1.028 90 T CA -0.148 61.935 62.100 -0.028 0.000 1.005 90 T CB 1.562 70.418 68.868 -0.019 0.000 1.157 90 T HN 0.566 8.806 8.240 0.000 0.000 0.550 91 S N 0.043 115.717 115.700 -0.043 0.000 2.420 91 S HA -0.226 4.243 4.470 -0.000 0.000 0.237 91 S C 2.008 176.584 174.600 -0.039 0.000 1.023 91 S CA 1.105 59.275 58.200 -0.050 0.000 0.991 91 S CB -0.785 62.387 63.200 -0.047 0.000 0.792 91 S HN 0.790 9.100 8.310 0.000 0.000 0.488 92 R N 1.138 121.621 120.500 -0.029 0.000 2.096 92 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 92 R C 1.968 178.254 176.300 -0.024 0.000 1.127 92 R CA 1.744 57.830 56.100 -0.024 0.000 0.968 92 R CB -0.254 30.035 30.300 -0.019 0.000 0.861 92 R HN 0.430 8.700 8.270 0.000 0.000 0.440 93 E N 0.483 120.668 120.200 -0.025 0.000 2.072 93 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 93 E C 1.859 178.437 176.600 -0.037 0.000 0.985 93 E CA 0.977 57.364 56.400 -0.021 0.000 0.801 93 E CB -0.085 29.605 29.700 -0.016 0.000 0.750 93 E HN 0.287 8.647 8.360 0.000 0.000 0.452 94 I N 0.890 121.427 120.570 -0.056 0.000 2.226 94 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 94 I C 2.445 178.525 176.117 -0.061 0.000 1.100 94 I CA 1.424 62.678 61.300 -0.077 0.000 1.374 94 I CB -1.187 36.753 38.000 -0.100 0.000 1.057 94 I HN 0.254 8.464 8.210 0.000 0.000 0.413 95 Q N 0.688 120.460 119.800 -0.047 0.000 2.046 95 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 95 Q C 2.152 178.136 176.000 -0.028 0.000 0.975 95 Q CA 2.453 58.234 55.803 -0.037 0.000 0.836 95 Q CB -0.012 28.708 28.738 -0.030 0.000 0.896 95 Q HN 0.402 8.672 8.270 0.000 0.000 0.428 96 T N 0.885 115.427 114.554 -0.021 0.000 2.720 96 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 96 T C 1.813 176.505 174.700 -0.012 0.000 1.037 96 T CA 1.338 63.432 62.100 -0.010 0.000 1.144 96 T CB -0.530 68.338 68.868 0.000 0.000 0.864 96 T HN 0.509 8.749 8.240 0.000 0.000 0.444 97 A N 1.026 123.834 122.820 -0.021 0.000 1.892 97 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 97 A C 2.604 180.168 177.584 -0.033 0.000 1.188 97 A CA 1.738 53.758 52.037 -0.028 0.000 0.631 97 A CB -1.186 17.786 19.000 -0.046 0.000 0.822 97 A HN 0.357 8.507 8.150 0.000 0.000 0.447 98 V N -0.045 119.845 119.914 -0.040 0.000 2.332 98 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 98 V C 2.668 178.750 176.094 -0.020 0.000 1.055 98 V CA 2.379 64.659 62.300 -0.035 0.000 1.038 98 V CB -0.822 30.978 31.823 -0.039 0.000 0.651 98 V HN 0.541 8.731 8.190 0.000 0.000 0.450 99 R N -0.585 119.905 120.500 -0.017 0.000 2.092 99 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 99 R C 2.271 178.567 176.300 -0.006 0.000 1.119 99 R CA 1.254 57.347 56.100 -0.011 0.000 0.970 99 R CB -0.362 29.931 30.300 -0.010 0.000 0.864 99 R HN 0.425 8.695 8.270 0.000 0.000 0.440 100 L N 0.274 121.493 121.223 -0.006 0.000 2.056 100 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 100 L C 2.188 179.055 176.870 -0.005 0.000 1.078 100 L CA 1.165 56.003 54.840 -0.004 0.000 0.749 100 L CB -0.197 41.860 42.059 -0.003 0.000 0.901 100 L HN 0.182 8.412 8.230 0.000 0.000 0.433 101 L N -1.115 120.103 121.223 -0.009 0.000 2.307 101 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 101 L C 0.322 177.193 176.870 0.002 0.000 1.099 101 L CA -0.032 54.803 54.840 -0.008 0.000 0.816 101 L CB 0.193 42.241 42.059 -0.019 0.000 0.952 101 L HN 0.103 8.333 8.230 0.000 0.000 0.455 102 L N -0.072 121.153 121.223 0.004 0.000 2.360 102 L HA 0.386 4.726 4.340 -0.000 0.000 0.271 102 L C -1.949 174.932 176.870 0.019 0.000 1.057 102 L CA -1.800 53.051 54.840 0.018 0.000 0.803 102 L CB 0.154 42.225 42.059 0.021 0.000 1.207 102 L HN -0.206 8.024 8.230 0.000 0.000 0.445 103 P HA 0.119 4.539 4.420 0.000 0.000 0.272 103 P C 0.622 177.935 177.300 0.022 0.000 1.230 103 P CA -0.276 62.838 63.100 0.024 0.000 0.788 103 P CB 0.575 32.292 31.700 0.030 0.000 0.949 104 G N 1.102 109.910 108.800 0.013 0.000 2.440 104 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 104 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 104 G C 1.377 176.276 174.900 -0.002 0.000 1.154 104 G CA 0.694 45.795 45.100 0.002 0.000 0.767 104 G HN 0.665 8.955 8.290 0.000 0.000 0.552 105 E N -0.564 119.646 120.200 0.016 0.000 2.072 105 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 105 E C 2.406 179.052 176.600 0.077 0.000 0.982 105 E CA 0.339 56.751 56.400 0.019 0.000 0.803 105 E CB -0.159 29.572 29.700 0.051 0.000 0.755 105 E HN 0.267 8.627 8.360 0.000 0.000 0.453 106 L N 0.917 122.210 121.223 0.117 0.000 2.131 106 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 106 L C 2.224 179.157 176.870 0.105 0.000 1.092 106 L CA 1.905 56.841 54.840 0.161 0.000 0.759 106 L CB -0.702 41.421 42.059 0.105 0.000 0.903 106 L HN 0.187 8.417 8.230 0.000 0.000 0.435 107 A N -0.827 122.018 122.820 0.043 0.000 1.933 107 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 107 A C 2.305 179.881 177.584 -0.014 0.000 1.175 107 A CA 1.874 53.919 52.037 0.014 0.000 0.628 107 A CB -0.425 18.574 19.000 -0.001 0.000 0.814 107 A HN 0.472 8.622 8.150 0.000 0.000 0.444 108 K N -0.989 119.371 120.400 -0.067 0.000 2.026 108 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 108 K C 2.021 178.531 176.600 -0.149 0.000 1.048 108 K CA 1.533 57.735 56.287 -0.142 0.000 0.929 108 K CB -0.398 31.947 32.500 -0.257 0.000 0.713 108 K HN 0.610 8.860 8.250 0.000 0.000 0.439 109 H N 0.257 119.326 119.070 -0.001 0.000 2.321 109 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 109 H C 2.201 177.527 175.328 -0.003 0.000 1.087 109 H CA 1.559 57.607 56.048 -0.001 0.000 1.319 109 H CB -0.265 29.498 29.762 0.002 0.000 1.379 109 H HN 0.279 8.559 8.280 0.000 0.000 0.501 110 A N 0.816 123.702 122.820 0.109 0.000 1.902 110 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 110 A C 2.875 180.470 177.584 0.018 0.000 1.181 110 A CA 1.618 53.686 52.037 0.052 0.000 0.623 110 A CB -0.902 18.118 19.000 0.033 0.000 0.818 110 A HN 0.209 8.359 8.150 0.000 0.000 0.443 111 V N -0.283 119.633 119.914 0.003 0.000 2.343 111 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 111 V C 2.863 178.953 176.094 -0.007 0.000 1.051 111 V CA 2.362 64.655 62.300 -0.012 0.000 1.036 111 V CB -0.685 31.125 31.823 -0.022 0.000 0.654 111 V HN 0.701 8.891 8.190 0.000 0.000 0.451 112 S N -0.698 115.001 115.700 -0.001 0.000 2.368 112 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 112 S C 1.998 176.608 174.600 0.016 0.000 1.030 112 S CA 1.533 59.736 58.200 0.006 0.000 0.999 112 S CB -0.246 62.961 63.200 0.010 0.000 0.844 112 S HN 0.634 8.944 8.310 0.000 0.000 0.459 113 E N 0.694 120.910 120.200 0.026 0.000 2.077 113 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 113 E C 2.282 178.883 176.600 0.002 0.000 0.989 113 E CA 1.163 57.575 56.400 0.019 0.000 0.800 113 E CB -1.133 28.583 29.700 0.026 0.000 0.746 113 E HN 0.637 8.997 8.360 0.000 0.000 0.452 114 G N 0.842 109.637 108.800 -0.008 0.000 2.421 114 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 114 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 114 G C 1.726 176.615 174.900 -0.019 0.000 1.171 114 G CA 1.535 46.620 45.100 -0.024 0.000 0.775 114 G HN 0.237 8.527 8.290 0.000 0.000 0.543 115 T N 0.839 115.386 114.554 -0.011 0.000 2.684 115 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 115 T C 2.335 177.039 174.700 0.006 0.000 1.036 115 T CA 1.496 63.594 62.100 -0.004 0.000 1.148 115 T CB -0.170 68.696 68.868 -0.005 0.000 0.863 115 T HN 0.280 8.520 8.240 0.000 0.000 0.436 116 K N 0.952 121.358 120.400 0.010 0.000 2.057 116 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 116 K C 2.706 179.322 176.600 0.026 0.000 1.049 116 K CA 1.264 57.561 56.287 0.018 0.000 0.931 116 K CB -0.338 32.173 32.500 0.018 0.000 0.714 116 K HN 0.306 8.556 8.250 0.000 0.000 0.440 117 A N 1.076 123.907 122.820 0.019 0.000 1.877 117 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 117 A C 2.396 180.010 177.584 0.049 0.000 1.186 117 A CA 1.434 53.487 52.037 0.027 0.000 0.620 117 A CB -0.669 18.329 19.000 -0.003 0.000 0.822 117 A HN 0.075 8.225 8.150 0.000 0.000 0.443 118 V N -0.327 119.600 119.914 0.021 0.000 2.343 118 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 118 V C 2.751 178.901 176.094 0.094 0.000 1.051 118 V CA 2.444 64.767 62.300 0.038 0.000 1.036 118 V CB -1.189 30.633 31.823 -0.002 0.000 0.654 118 V HN 0.615 8.805 8.190 0.000 0.000 0.451 119 T N -0.192 114.398 114.554 0.060 0.000 2.652 119 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 119 T C 1.942 176.682 174.700 0.066 0.000 1.039 119 T CA 1.763 63.896 62.100 0.054 0.000 1.153 119 T CB -0.242 68.645 68.868 0.032 0.000 0.863 119 T HN 0.473 8.713 8.240 0.000 0.000 0.428 120 K N -0.093 120.350 120.400 0.072 0.000 2.032 120 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 120 K C 2.160 178.817 176.600 0.096 0.000 1.048 120 K CA 1.519 57.848 56.287 0.070 0.000 0.927 120 K CB -0.418 32.123 32.500 0.069 0.000 0.712 120 K HN 0.416 8.666 8.250 0.000 0.000 0.441 121 Y N 1.926 122.226 120.300 0.001 0.000 2.207 121 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 121 Y C 2.260 178.160 175.900 0.001 0.000 1.156 121 Y CA 1.670 59.771 58.100 0.002 0.000 1.182 121 Y CB -0.045 38.415 38.460 0.000 0.000 0.979 121 Y HN -0.010 8.270 8.280 0.000 0.000 0.521 122 T N -0.973 113.655 114.554 0.124 0.000 2.896 122 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 122 T C 1.992 176.682 174.700 -0.017 0.000 1.050 122 T CA 1.089 63.218 62.100 0.048 0.000 1.140 122 T CB -0.261 68.659 68.868 0.087 0.000 0.877 122 T HN 0.260 8.500 8.240 0.000 0.000 0.457 123 S N 1.864 117.561 115.700 -0.004 0.000 2.462 123 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 123 S C 2.612 177.188 174.600 -0.040 0.000 1.048 123 S CA 1.585 59.777 58.200 -0.014 0.000 1.119 123 S CB -0.989 62.211 63.200 -0.001 0.000 1.100 123 S HN 0.674 8.984 8.310 0.000 0.000 0.411 124 S N 1.485 117.156 115.700 -0.049 0.000 2.584 124 S HA 0.252 4.722 4.470 -0.000 0.000 0.240 124 S C 0.878 175.417 174.600 -0.101 0.000 0.975 124 S CA 1.674 59.837 58.200 -0.062 0.000 0.949 124 S CB -1.498 61.672 63.200 -0.050 0.000 0.761 124 S HN 0.836 9.146 8.310 0.000 0.000 0.536 125 K N 0.000 120.315 120.400 -0.141 0.000 2.780 125 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 125 K CA 0.000 56.185 56.287 -0.171 0.000 0.838 125 K CB 0.000 32.500 32.500 0.000 0.000 1.064 125 K HN 0.000 8.250 8.250 0.000 0.000 0.543