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 2kla_1_A DATA FIRST_RESID -2 DATA SEQUENCE GHXMINMKVA ISMDVDKISN SFEDCKYFLI VRIDDNEVKS TKVIFNDESG DATA SEQUENCE KKSIVKENVN AIICKNISEE NYKKFSKKIE IYHAEGDDVD KNISLFIEGE DATA SEQUENCE LSKISNP 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.988 3.960 0.046 0.000 0.244 -2 G C 0.000 174.929 174.900 0.049 0.000 0.946 -2 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 I N 1.194 121.793 120.570 0.049 0.000 2.582 2 I HA 0.105 4.331 4.170 0.047 -0.028 0.292 2 I C -0.922 175.219 176.117 0.040 0.000 1.066 2 I CA -0.458 60.867 61.300 0.043 0.000 1.053 2 I CB 2.527 40.546 38.000 0.031 0.000 1.241 2 I HN 0.178 8.412 8.210 0.040 0.000 0.421 3 N N 5.085 123.810 118.700 0.042 0.000 2.771 3 N HA -0.477 4.286 4.740 0.039 0.000 0.249 3 N C -1.311 174.233 175.510 0.056 0.000 1.069 3 N CA 1.038 54.113 53.050 0.042 0.000 0.688 3 N CB -0.895 37.612 38.487 0.032 0.000 0.928 3 N HN 0.420 8.824 8.380 0.041 0.000 0.551 4 M N -0.929 118.715 119.600 0.074 0.000 2.255 4 M HA 0.042 4.595 4.480 0.121 0.000 0.336 4 M C -1.272 175.081 176.300 0.087 0.000 1.135 4 M CA 1.266 56.633 55.300 0.112 0.000 1.145 4 M CB 2.059 34.759 32.600 0.166 0.000 1.473 4 M HN -0.077 8.254 8.290 0.068 0.000 0.462 5 K N 1.720 122.174 120.400 0.089 0.000 2.581 5 K HA 0.618 5.133 4.320 0.023 -0.181 0.249 5 K C -1.470 175.132 176.600 0.003 0.000 0.966 5 K CA -0.723 55.587 56.287 0.038 0.000 0.811 5 K CB 2.896 35.415 32.500 0.032 0.000 1.223 5 K HN 0.180 8.509 8.250 0.133 0.000 0.438 6 V N 3.488 123.357 119.914 -0.075 0.000 3.001 6 V HA 0.897 5.132 4.120 -0.143 -0.202 0.314 6 V C -2.162 173.864 176.094 -0.113 0.000 1.099 6 V CA -2.861 59.332 62.300 -0.178 0.000 0.989 6 V CB 5.144 36.685 31.823 -0.470 0.000 1.040 6 V HN 0.002 8.155 8.190 -0.062 0.000 0.434 7 A N 3.565 126.330 122.820 -0.092 0.000 2.273 7 A HA 0.668 5.154 4.320 0.008 -0.162 0.315 7 A C -1.508 176.086 177.584 0.018 0.000 1.256 7 A CA -1.932 50.098 52.037 -0.011 0.000 0.851 7 A CB 1.690 20.655 19.000 -0.058 0.000 1.172 7 A HN 0.105 8.191 8.150 -0.106 0.000 0.508 8 I N 5.123 125.694 120.570 0.000 0.000 2.336 8 I HA 0.385 4.681 4.170 -0.059 -0.162 0.292 8 I C -0.360 175.690 176.117 -0.112 0.000 0.991 8 I CA -1.657 59.605 61.300 -0.063 0.000 1.227 8 I CB 2.337 40.270 38.000 -0.112 0.000 1.366 8 I HN 0.690 8.800 8.210 0.012 0.107 0.466 9 S N 7.141 122.739 115.700 -0.170 0.000 2.423 9 S HA 0.182 4.258 4.470 -0.657 0.000 0.302 9 S C 0.189 174.525 174.600 -0.441 0.000 1.143 9 S CA -0.009 57.952 58.200 -0.397 0.000 1.080 9 S CB 0.228 63.255 63.200 -0.288 0.000 1.081 9 S HN 0.012 8.269 8.310 -0.089 0.000 0.522 10 M N 7.497 126.692 119.600 -0.675 0.000 2.478 10 M HA 0.299 4.622 4.480 -0.462 -0.121 0.327 10 M C -1.011 174.907 176.300 -0.637 0.000 1.187 10 M CA 0.192 55.049 55.300 -0.737 0.000 1.022 10 M CB 2.660 34.460 32.600 -1.334 0.000 1.629 10 M HN 0.843 8.620 8.290 -0.854 0.000 0.461 11 D N 1.811 121.991 120.400 -0.366 0.000 2.435 11 D HA -0.036 4.494 4.640 -0.183 0.000 0.257 11 D C 0.472 176.750 176.300 -0.036 0.000 1.290 11 D CA 2.691 56.581 54.000 -0.184 0.000 0.994 11 D CB 1.526 42.262 40.800 -0.106 0.000 1.014 11 D HN 0.550 8.742 8.370 -0.297 0.000 0.378 12 V N -3.460 116.486 119.914 0.054 0.000 3.193 12 V HA 0.107 4.466 4.120 0.399 0.000 0.237 12 V C -0.535 175.667 176.094 0.180 0.000 1.447 12 V CA 1.236 63.655 62.300 0.199 0.000 1.227 12 V CB 2.185 34.070 31.823 0.103 0.000 1.040 12 V HN -0.213 7.975 8.190 -0.003 0.000 0.458 13 D N -2.822 117.625 120.400 0.078 0.000 2.516 13 D HA 0.123 4.818 4.640 0.093 0.000 0.241 13 D C -1.336 174.973 176.300 0.015 0.000 1.246 13 D CA -0.039 53.995 54.000 0.058 0.000 0.808 13 D CB 1.209 42.032 40.800 0.038 0.000 1.147 13 D HN -0.149 8.242 8.370 0.035 0.000 0.527 14 K N -5.160 115.226 120.400 -0.024 0.000 2.580 14 K HA 0.178 4.470 4.320 -0.047 0.000 0.288 14 K C -1.843 174.693 176.600 -0.107 0.000 1.041 14 K CA -1.680 54.575 56.287 -0.054 0.000 0.855 14 K CB 1.331 33.808 32.500 -0.039 0.000 1.543 14 K HN -0.851 7.379 8.250 -0.034 0.000 0.388 15 I N 1.612 122.119 120.570 -0.104 0.000 2.821 15 I HA -0.240 3.981 4.170 -0.166 -0.152 0.294 15 I C 0.572 176.613 176.117 -0.126 0.000 1.210 15 I CA 1.592 62.817 61.300 -0.126 0.000 1.430 15 I CB -0.294 37.648 38.000 -0.096 0.000 1.356 15 I HN 0.052 8.214 8.210 -0.080 0.000 0.563 16 S N 5.926 121.525 115.700 -0.168 0.000 2.600 16 S HA -0.066 4.330 4.470 -0.124 0.000 0.265 16 S C 0.043 174.589 174.600 -0.091 0.000 1.325 16 S CA -0.295 57.818 58.200 -0.146 0.000 1.002 16 S CB 1.439 64.511 63.200 -0.213 0.000 0.921 16 S HN 0.133 8.316 8.310 -0.212 0.000 0.554 17 N N 1.570 120.232 118.700 -0.063 0.000 2.120 17 N HA -0.367 4.358 4.740 -0.024 0.000 0.188 17 N C -1.192 174.318 175.510 -0.000 0.000 1.024 17 N CA 2.564 55.598 53.050 -0.027 0.000 0.852 17 N CB 0.725 39.202 38.487 -0.017 0.000 1.003 17 N HN 0.592 8.932 8.380 -0.068 0.000 0.424 18 S N -7.648 108.052 115.700 -0.001 0.000 2.588 18 S HA 0.182 4.904 4.470 0.086 -0.200 0.269 18 S C -0.559 174.081 174.600 0.068 0.000 1.157 18 S CA -1.708 56.528 58.200 0.061 0.000 0.824 18 S CB 2.664 65.909 63.200 0.076 0.000 1.126 18 S HN -1.032 7.257 8.310 -0.036 0.000 0.464 19 F N 3.087 123.022 119.950 -0.024 0.000 2.126 19 F HA -0.317 4.148 4.527 -0.103 0.000 0.299 19 F C 0.928 176.708 175.800 -0.033 0.000 1.096 19 F CA 3.451 61.429 58.000 -0.036 0.000 1.255 19 F CB 0.707 39.724 39.000 0.027 0.000 0.997 19 F HN 0.848 9.218 8.300 0.298 0.109 0.479 20 E N -4.717 115.668 120.200 0.308 0.000 2.333 20 E HA -0.272 4.238 4.350 0.267 0.000 0.198 20 E C -0.025 176.602 176.600 0.044 0.000 1.007 20 E CA 2.161 58.681 56.400 0.199 0.000 0.845 20 E CB -0.354 29.456 29.700 0.184 0.000 0.766 20 E HN 0.279 8.840 8.360 0.335 0.000 0.507 21 D N -4.015 116.372 120.400 -0.023 0.000 2.540 21 D HA 0.145 4.757 4.640 -0.046 0.000 0.229 21 D C -0.986 175.227 176.300 -0.145 0.000 1.250 21 D CA -1.190 52.774 54.000 -0.061 0.000 0.817 21 D CB 1.124 41.908 40.800 -0.028 0.000 1.060 21 D HN -0.291 7.881 8.370 -0.014 0.189 0.508 22 C N -1.284 117.854 119.300 -0.270 0.000 2.745 22 C HA -0.044 4.278 4.460 -0.328 -0.059 0.387 22 C C 0.396 175.199 174.990 -0.312 0.000 1.312 22 C CA 0.367 59.143 59.018 -0.402 0.000 2.204 22 C CB 1.727 29.026 27.740 -0.735 0.000 2.686 22 C HN -0.682 7.371 8.230 -0.295 0.000 0.705 23 K N -0.149 120.092 120.400 -0.264 0.000 2.365 23 K HA 0.185 4.488 4.320 -0.029 0.000 0.195 23 K C -0.503 176.163 176.600 0.111 0.000 1.079 23 K CA 0.287 56.548 56.287 -0.043 0.000 0.979 23 K CB 1.897 34.433 32.500 0.060 0.000 0.929 23 K HN 0.789 8.820 8.250 -0.365 0.000 0.523 24 Y N -4.940 115.247 120.300 -0.187 0.000 2.670 24 Y HA 0.452 5.091 4.550 -0.111 -0.156 0.334 24 Y C -2.508 173.135 175.900 -0.429 0.000 1.185 24 Y CA -1.828 56.164 58.100 -0.180 0.000 1.053 24 Y CB 2.082 40.518 38.460 -0.041 0.000 1.298 24 Y HN -0.513 7.444 8.280 -0.539 0.000 0.459 25 F N -1.190 118.747 119.950 -0.021 0.000 2.415 25 F HA 0.593 5.172 4.527 -0.235 -0.194 0.348 25 F C -0.794 175.034 175.800 0.048 0.000 1.119 25 F CA -1.839 56.096 58.000 -0.109 0.000 1.069 25 F CB 1.978 40.905 39.000 -0.122 0.000 1.124 25 F HN 0.954 9.355 8.300 0.358 0.114 0.472 26 L N 4.942 126.253 121.223 0.146 0.000 2.283 26 L HA 0.586 5.243 4.340 0.197 -0.199 0.287 26 L C -1.151 175.760 176.870 0.068 0.000 1.073 26 L CA -1.373 53.552 54.840 0.141 0.000 0.822 26 L CB 0.666 42.781 42.059 0.094 0.000 1.186 26 L HN 0.704 8.932 8.230 -0.004 0.000 0.436 27 I N 9.065 129.663 120.570 0.047 0.000 2.347 27 I HA 0.251 4.661 4.170 -0.009 -0.245 0.294 27 I C -0.056 176.056 176.117 -0.008 0.000 1.090 27 I CA -2.582 58.720 61.300 0.004 0.000 1.314 27 I CB -1.943 36.053 38.000 -0.007 0.000 1.423 27 I HN 0.807 8.930 8.210 0.050 0.118 0.503 28 V N 8.643 128.540 119.914 -0.028 0.000 2.686 28 V HA -0.130 3.983 4.120 -0.011 0.000 0.295 28 V C -0.994 175.095 176.094 -0.008 0.000 1.055 28 V CA 0.590 62.875 62.300 -0.024 0.000 1.050 28 V CB 0.939 32.731 31.823 -0.052 0.000 0.984 28 V HN -0.031 8.129 8.190 -0.051 0.000 0.482 29 R N 6.516 127.020 120.500 0.007 0.000 2.393 29 R HA 0.445 4.799 4.340 0.023 0.000 0.315 29 R C -1.662 174.658 176.300 0.033 0.000 0.952 29 R CA -1.246 54.865 56.100 0.019 0.000 0.842 29 R CB 2.393 32.700 30.300 0.012 0.000 1.163 29 R HN -0.129 8.145 8.270 0.006 0.000 0.450 30 I N 6.000 126.601 120.570 0.050 0.000 2.509 30 I HA 0.346 4.721 4.170 0.050 -0.176 0.293 30 I C -1.792 174.358 176.117 0.054 0.000 1.020 30 I CA -0.484 60.852 61.300 0.059 0.000 1.088 30 I CB 3.972 42.023 38.000 0.086 0.000 1.267 30 I HN -0.166 8.077 8.210 0.055 0.000 0.430 31 D N 6.030 126.459 120.400 0.049 0.000 2.490 31 D HA 0.311 5.063 4.640 0.041 -0.087 0.246 31 D C -1.296 175.032 176.300 0.048 0.000 1.196 31 D CA 0.837 54.862 54.000 0.042 0.000 0.812 31 D CB 3.409 44.226 40.800 0.028 0.000 1.191 31 D HN 0.208 8.607 8.370 0.049 0.000 0.531 32 D N 0.086 120.528 120.400 0.071 0.000 3.361 32 D HA 0.075 4.910 4.640 0.120 -0.124 0.246 32 D C -0.927 175.491 176.300 0.196 0.000 1.395 32 D CA 0.409 54.479 54.000 0.117 0.000 0.839 32 D CB -0.023 40.810 40.800 0.055 0.000 1.469 32 D HN -0.824 7.589 8.370 0.073 0.000 0.636 33 N N -0.408 118.372 118.700 0.132 0.000 2.765 33 N HA -0.519 4.239 4.740 0.029 0.000 0.248 33 N C -2.032 173.507 175.510 0.048 0.000 1.063 33 N CA 2.306 55.390 53.050 0.057 0.000 0.862 33 N CB 0.021 38.480 38.487 -0.046 0.000 1.145 33 N HN 0.395 8.741 8.380 0.106 0.098 0.581 34 E N -5.414 114.826 120.200 0.066 0.000 2.343 34 E HA 0.284 4.658 4.350 0.040 0.000 0.270 34 E C -2.002 174.626 176.600 0.046 0.000 0.895 34 E CA -1.953 54.477 56.400 0.050 0.000 0.767 34 E CB 4.272 34.002 29.700 0.050 0.000 1.248 34 E HN -0.350 7.947 8.360 0.082 0.112 0.440 35 V N 3.222 123.158 119.914 0.037 0.000 2.387 35 V HA 0.038 4.382 4.120 0.035 -0.203 0.260 35 V C -0.221 175.887 176.094 0.023 0.000 1.054 35 V CA 0.336 62.654 62.300 0.030 0.000 0.967 35 V CB 0.319 32.156 31.823 0.024 0.000 1.036 35 V HN 0.384 8.594 8.190 0.033 0.000 0.481 36 K N 8.696 129.109 120.400 0.022 0.000 2.367 36 K HA 0.175 4.505 4.320 0.015 0.000 0.194 36 K C -0.688 175.918 176.600 0.010 0.000 1.027 36 K CA -0.624 55.673 56.287 0.016 0.000 1.075 36 K CB 0.229 32.739 32.500 0.017 0.000 0.845 36 K HN 0.220 8.485 8.250 0.026 0.000 0.529 37 S N -1.579 114.125 115.700 0.008 0.000 2.656 37 S HA 0.255 4.725 4.470 0.000 0.000 0.265 37 S C -2.321 172.278 174.600 -0.000 0.000 1.132 37 S CA -0.081 58.120 58.200 0.002 0.000 0.819 37 S CB 1.522 64.722 63.200 -0.001 0.000 1.119 37 S HN -0.710 7.607 8.310 0.011 0.000 0.476 38 T N -5.166 109.384 114.554 -0.007 0.000 2.816 38 T HA 0.849 5.375 4.350 -0.005 -0.179 0.299 38 T C -1.335 173.352 174.700 -0.021 0.000 1.230 38 T CA -1.301 60.793 62.100 -0.009 0.000 1.007 38 T CB 3.138 72.003 68.868 -0.005 0.000 1.289 38 T HN -0.048 8.185 8.240 -0.011 0.000 0.508 39 K N -0.166 120.220 120.400 -0.022 0.000 2.551 39 K HA 0.286 4.566 4.320 -0.066 0.000 0.269 39 K C -2.170 174.399 176.600 -0.052 0.000 0.949 39 K CA -0.279 55.980 56.287 -0.046 0.000 0.849 39 K CB 4.411 36.889 32.500 -0.036 0.000 1.411 39 K HN 0.149 8.396 8.250 -0.006 0.000 0.432 40 V N 3.082 122.911 119.914 -0.143 0.000 2.407 40 V HA 0.502 4.793 4.120 -0.014 -0.179 0.291 40 V C -0.903 175.018 176.094 -0.289 0.000 1.018 40 V CA -0.932 61.230 62.300 -0.231 0.000 0.842 40 V CB 1.660 33.160 31.823 -0.539 0.000 0.996 40 V HN 0.248 8.332 8.190 -0.177 0.000 0.426 41 I N 8.463 128.986 120.570 -0.078 0.000 2.330 41 I HA 0.183 4.288 4.170 -0.108 0.000 0.286 41 I C -0.995 175.188 176.117 0.110 0.000 1.025 41 I CA -1.191 60.103 61.300 -0.010 0.000 1.197 41 I CB 0.934 38.989 38.000 0.092 0.000 1.358 41 I HN 0.878 9.150 8.210 0.103 0.000 0.467 42 F N 6.929 126.974 119.950 0.159 0.000 2.586 42 F HA -0.218 4.531 4.527 0.199 -0.103 0.344 42 F C 0.167 176.069 175.800 0.170 0.000 1.188 42 F CA 0.929 59.018 58.000 0.149 0.000 1.359 42 F CB 0.527 39.567 39.000 0.068 0.000 1.129 42 F HN 0.535 8.801 8.300 -0.056 0.000 0.609 43 N N 1.135 120.019 118.700 0.306 0.000 3.301 43 N HA 0.023 4.959 4.740 0.328 0.000 0.289 43 N C -1.534 174.061 175.510 0.141 0.000 1.343 43 N CA -0.823 52.335 53.050 0.180 0.000 1.136 43 N CB 0.096 38.511 38.487 -0.121 0.000 1.402 43 N HN 0.094 8.574 8.380 0.310 0.086 0.516 44 D N 3.554 124.054 120.400 0.166 0.000 2.405 44 D HA 0.197 4.892 4.640 0.091 0.000 0.264 44 D C -0.412 175.959 176.300 0.117 0.000 1.240 44 D CA -0.202 53.864 54.000 0.111 0.000 0.893 44 D CB 0.586 41.428 40.800 0.070 0.000 1.198 44 D HN -0.505 7.950 8.370 0.214 0.043 0.514 45 E N 1.199 121.476 120.200 0.128 0.000 4.153 45 E HA -0.508 3.922 4.350 0.133 0.000 0.193 45 E C 0.709 177.377 176.600 0.113 0.000 1.249 45 E CA 2.619 59.089 56.400 0.116 0.000 2.292 45 E CB -1.116 28.636 29.700 0.086 0.000 1.844 45 E HN 0.473 8.916 8.360 0.137 0.000 0.356 46 S N 0.354 116.112 115.700 0.097 0.000 2.419 46 S HA -0.273 4.240 4.470 0.071 0.000 0.235 46 S C 1.799 176.456 174.600 0.096 0.000 1.019 46 S CA 1.978 60.229 58.200 0.086 0.000 0.982 46 S CB -0.448 62.799 63.200 0.078 0.000 0.789 46 S HN -0.040 8.272 8.310 0.094 0.054 0.490 47 G N 0.333 109.212 108.800 0.132 0.000 2.484 47 G HA2 -0.298 3.736 3.960 0.123 0.000 0.215 47 G HA3 -0.298 3.984 3.960 0.225 -0.187 0.215 47 G C 0.909 175.846 174.900 0.062 0.000 1.219 47 G CA 1.903 47.089 45.100 0.143 0.000 0.791 47 G HN -0.622 7.737 8.290 0.150 0.021 0.550 48 K N 1.642 122.104 120.400 0.103 0.000 2.103 48 K HA -0.357 3.898 4.320 -0.109 0.000 0.207 48 K C 2.479 179.148 176.600 0.116 0.000 1.048 48 K CA 2.979 59.324 56.287 0.095 0.000 0.930 48 K CB -0.389 32.276 32.500 0.275 0.000 0.716 48 K HN -0.633 7.719 8.250 0.170 0.000 0.444 49 K N -1.205 119.250 120.400 0.092 0.000 2.044 49 K HA -0.349 4.004 4.320 0.055 0.000 0.210 49 K C 2.395 179.016 176.600 0.035 0.000 1.049 49 K CA 3.120 59.442 56.287 0.058 0.000 0.927 49 K CB -0.214 32.314 32.500 0.048 0.000 0.713 49 K HN -0.520 7.776 8.250 0.098 0.013 0.443 50 S N -0.846 114.866 115.700 0.020 0.000 2.382 50 S HA -0.307 4.168 4.470 0.007 0.000 0.228 50 S C 1.894 176.486 174.600 -0.014 0.000 1.027 50 S CA 2.865 61.065 58.200 0.001 0.000 0.991 50 S CB -0.288 62.910 63.200 -0.003 0.000 0.823 50 S HN -0.605 7.632 8.310 0.027 0.089 0.469 51 I N 0.526 121.070 120.570 -0.043 0.000 2.248 51 I HA -0.481 3.637 4.170 -0.087 0.000 0.248 51 I C 1.024 177.180 176.117 0.065 0.000 1.107 51 I CA 3.638 64.911 61.300 -0.044 0.000 1.373 51 I CB -0.429 37.484 38.000 -0.146 0.000 1.055 51 I HN -0.763 7.407 8.210 -0.068 0.000 0.418 52 V N -1.675 118.290 119.914 0.085 0.000 2.287 52 V HA -0.457 3.701 4.120 0.063 0.000 0.248 52 V C 2.447 178.551 176.094 0.018 0.000 1.053 52 V CA 3.620 65.945 62.300 0.042 0.000 1.027 52 V CB -0.365 31.449 31.823 -0.015 0.000 0.646 52 V HN -0.687 7.441 8.190 0.080 0.110 0.447 53 K N -1.419 118.987 120.400 0.010 0.000 2.418 53 K HA -0.099 4.223 4.320 0.003 0.000 0.195 53 K C 1.486 178.090 176.600 0.006 0.000 1.035 53 K CA 1.706 57.996 56.287 0.005 0.000 1.003 53 K CB -0.553 31.949 32.500 0.003 0.000 0.793 53 K HN -0.511 7.659 8.250 0.012 0.087 0.494 54 E N -2.677 117.526 120.200 0.005 0.000 2.265 54 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 54 E C -0.223 176.383 176.600 0.011 0.000 0.996 54 E CA 0.895 57.296 56.400 0.001 0.000 0.832 54 E CB 0.085 29.777 29.700 -0.013 0.000 0.756 54 E HN -0.322 7.911 8.360 0.005 0.130 0.491 55 N N -2.728 115.984 118.700 0.019 0.000 2.727 55 N HA -0.399 4.360 4.740 0.031 0.000 0.251 55 N C -0.597 174.934 175.510 0.035 0.000 1.040 55 N CA 0.992 54.058 53.050 0.027 0.000 0.712 55 N CB -1.648 36.852 38.487 0.021 0.000 0.912 55 N HN -0.526 7.829 8.380 0.021 0.038 0.545 56 V N -1.934 118.003 119.914 0.040 0.000 2.901 56 V HA -0.322 3.816 4.120 0.031 0.000 0.307 56 V C -0.702 175.434 176.094 0.071 0.000 1.084 56 V CA 1.693 64.018 62.300 0.042 0.000 1.184 56 V CB 0.043 31.883 31.823 0.028 0.000 0.941 56 V HN -0.431 7.785 8.190 0.043 0.000 0.493 57 N N 3.747 122.501 118.700 0.090 0.000 2.173 57 N HA -0.279 4.536 4.740 0.124 0.000 0.184 57 N C -0.906 174.719 175.510 0.192 0.000 1.025 57 N CA 2.491 55.627 53.050 0.144 0.000 0.852 57 N CB 1.549 40.150 38.487 0.190 0.000 0.998 57 N HN 0.429 8.740 8.380 0.074 0.114 0.427 58 A N -4.534 118.386 122.820 0.166 0.000 2.606 58 A HA 0.653 5.324 4.320 0.251 -0.201 0.293 58 A C -2.545 175.069 177.584 0.051 0.000 1.082 58 A CA -0.997 51.165 52.037 0.209 0.000 0.685 58 A CB 3.100 22.353 19.000 0.422 0.000 1.284 58 A HN -0.730 7.473 8.150 0.089 0.000 0.408 59 I N -1.268 119.367 120.570 0.107 0.000 2.562 59 I HA 0.639 4.962 4.170 -0.006 -0.157 0.301 59 I C -0.901 175.269 176.117 0.087 0.000 1.003 59 I CA -1.682 59.653 61.300 0.058 0.000 1.127 59 I CB 3.174 41.218 38.000 0.073 0.000 1.304 59 I HN 0.335 8.679 8.210 0.224 0.000 0.446 60 I N 3.550 124.128 120.570 0.014 0.000 2.509 60 I HA 0.669 5.118 4.170 0.154 -0.186 0.293 60 I C -1.095 175.070 176.117 0.081 0.000 1.020 60 I CA -1.395 59.931 61.300 0.042 0.000 1.088 60 I CB 2.486 40.424 38.000 -0.104 0.000 1.267 60 I HN 0.084 8.292 8.210 -0.003 0.000 0.430 61 C N 3.751 123.127 119.300 0.128 0.000 3.311 61 C HA 0.689 5.175 4.460 0.044 0.000 0.325 61 C C -0.366 174.692 174.990 0.114 0.000 1.352 61 C CA -2.969 56.117 59.018 0.113 0.000 1.308 61 C CB 3.767 31.625 27.740 0.198 0.000 1.619 61 C HN 0.324 8.658 8.230 0.174 0.000 0.469 62 K N 0.730 121.165 120.400 0.057 0.000 2.103 62 K HA -0.153 4.125 4.320 -0.069 0.000 0.204 62 K C -0.472 176.249 176.600 0.201 0.000 1.052 62 K CA 2.648 58.965 56.287 0.050 0.000 0.945 62 K CB 0.522 33.017 32.500 -0.007 0.000 0.722 62 K HN 0.625 8.893 8.250 0.031 0.000 0.443 63 N N -5.146 113.653 118.700 0.164 0.000 2.825 63 N HA 0.115 4.949 4.740 0.156 0.000 0.253 63 N C -2.715 172.887 175.510 0.154 0.000 1.426 63 N CA -0.569 52.570 53.050 0.149 0.000 0.851 63 N CB 3.801 42.351 38.487 0.104 0.000 1.470 63 N HN -0.524 7.939 8.380 0.139 0.000 0.517 64 I N -1.288 119.352 120.570 0.117 0.000 2.894 64 I HA 0.266 4.531 4.170 0.158 0.000 0.302 64 I C -1.845 174.315 176.117 0.073 0.000 1.188 64 I CA -2.252 59.110 61.300 0.104 0.000 1.014 64 I CB 3.854 41.903 38.000 0.081 0.000 1.242 64 I HN 0.034 8.292 8.210 0.080 0.000 0.430 65 S N 4.327 120.075 115.700 0.081 0.000 2.592 65 S HA 0.157 4.658 4.470 0.051 0.000 0.271 65 S C 1.121 175.758 174.600 0.061 0.000 1.326 65 S CA -0.768 57.472 58.200 0.067 0.000 1.024 65 S CB 1.634 64.889 63.200 0.092 0.000 0.921 65 S HN -0.108 8.259 8.310 0.094 0.000 0.527 66 E N 3.685 123.908 120.200 0.039 0.000 2.058 66 E HA -0.422 3.932 4.350 0.006 0.000 0.194 66 E C 2.139 178.793 176.600 0.091 0.000 0.997 66 E CA 3.779 60.201 56.400 0.036 0.000 0.801 66 E CB -0.239 29.463 29.700 0.004 0.000 0.746 66 E HN 0.748 9.124 8.360 0.028 0.000 0.450 67 E N -2.679 117.566 120.200 0.074 0.000 2.031 67 E HA -0.338 4.052 4.350 0.066 0.000 0.193 67 E C 2.502 179.153 176.600 0.085 0.000 0.994 67 E CA 3.166 59.610 56.400 0.073 0.000 0.800 67 E CB -0.425 29.313 29.700 0.064 0.000 0.752 67 E HN 0.356 8.753 8.360 0.061 0.000 0.447 68 N N -1.094 117.659 118.700 0.088 0.000 2.188 68 N HA -0.263 4.557 4.740 0.133 0.000 0.184 68 N C 2.018 177.566 175.510 0.064 0.000 1.018 68 N CA 2.385 55.483 53.050 0.080 0.000 0.858 68 N CB -0.271 38.201 38.487 -0.025 0.000 0.989 68 N HN -0.760 7.672 8.380 0.086 0.000 0.426 69 Y N 2.143 122.402 120.300 -0.067 0.000 2.081 69 Y HA -0.530 3.977 4.550 -0.071 0.000 0.280 69 Y C 1.293 177.191 175.900 -0.003 0.000 1.163 69 Y CA 4.594 62.665 58.100 -0.048 0.000 1.135 69 Y CB 0.157 38.587 38.460 -0.051 0.000 0.970 69 Y HN 0.054 8.433 8.280 0.165 0.000 0.498 70 K N -4.008 116.502 120.400 0.185 0.000 2.211 70 K HA -0.433 3.955 4.320 0.114 0.000 0.204 70 K C 1.537 178.113 176.600 -0.040 0.000 1.047 70 K CA 2.926 59.265 56.287 0.087 0.000 0.935 70 K CB -0.410 32.149 32.500 0.099 0.000 0.728 70 K HN -0.428 7.979 8.250 0.262 0.000 0.452 71 K N -2.185 118.178 120.400 -0.062 0.000 1.980 71 K HA -0.180 4.039 4.320 -0.170 0.000 0.208 71 K C 2.195 178.641 176.600 -0.258 0.000 1.043 71 K CA 2.606 58.782 56.287 -0.185 0.000 0.938 71 K CB 0.190 32.543 32.500 -0.244 0.000 0.724 71 K HN -0.785 7.319 8.250 -0.003 0.144 0.438 72 F N -3.092 116.731 119.950 -0.212 0.000 2.367 72 F HA -0.077 4.368 4.527 -0.137 0.000 0.298 72 F C 2.546 178.191 175.800 -0.259 0.000 1.094 72 F CA 2.649 60.522 58.000 -0.211 0.000 1.409 72 F CB 0.707 39.567 39.000 -0.233 0.000 1.064 72 F HN -0.138 8.209 8.300 0.079 0.000 0.528 73 S N -0.197 115.345 115.700 -0.263 0.000 3.009 73 S HA -0.106 4.350 4.470 -0.291 -0.161 0.243 73 S C 0.252 174.748 174.600 -0.174 0.000 1.012 73 S CA 0.779 58.762 58.200 -0.362 0.000 1.113 73 S CB -1.103 61.581 63.200 -0.860 0.000 0.827 73 S HN 0.377 8.474 8.310 -0.354 0.000 0.495 74 K N -1.040 119.292 120.400 -0.114 0.000 2.438 74 K HA 0.106 4.387 4.320 -0.065 0.000 0.205 74 K C -0.300 176.270 176.600 -0.050 0.000 1.033 74 K CA -0.124 56.116 56.287 -0.078 0.000 1.089 74 K CB 0.735 33.180 32.500 -0.092 0.000 0.857 74 K HN -0.390 7.654 8.250 -0.107 0.143 0.522 75 K N -3.175 117.207 120.400 -0.030 0.000 1.715 75 K HA 0.019 4.337 4.320 -0.004 0.000 0.119 75 K C -0.864 175.752 176.600 0.027 0.000 2.136 75 K CA 0.462 56.747 56.287 -0.002 0.000 0.984 75 K CB 1.760 34.260 32.500 -0.001 0.000 2.256 75 K HN -0.290 7.867 8.250 -0.039 0.069 0.370 76 I N 1.709 122.301 120.570 0.037 0.000 2.406 76 I HA 0.118 4.466 4.170 0.096 -0.121 0.290 76 I C -1.632 174.523 176.117 0.064 0.000 0.999 76 I CA -0.894 60.455 61.300 0.080 0.000 1.124 76 I CB 2.514 40.587 38.000 0.123 0.000 1.289 76 I HN -0.740 7.476 8.210 0.011 0.000 0.441 77 E N 6.939 127.215 120.200 0.126 0.000 2.257 77 E HA 0.090 4.447 4.350 0.012 0.000 0.278 77 E C -1.187 175.526 176.600 0.187 0.000 1.049 77 E CA 0.224 56.694 56.400 0.117 0.000 0.876 77 E CB 0.750 30.578 29.700 0.215 0.000 1.035 77 E HN -0.177 8.287 8.360 0.173 0.000 0.419 78 I N 4.257 124.860 120.570 0.055 0.000 2.336 78 I HA 0.151 4.595 4.170 0.217 -0.144 0.292 78 I C -0.691 175.509 176.117 0.138 0.000 0.991 78 I CA -0.270 61.111 61.300 0.135 0.000 1.227 78 I CB 1.258 39.287 38.000 0.048 0.000 1.366 78 I HN 0.401 8.590 8.210 -0.035 0.000 0.466 79 Y N 6.103 126.494 120.300 0.152 0.000 2.509 79 Y HA 0.374 5.162 4.550 0.185 -0.126 0.341 79 Y C -1.037 174.991 175.900 0.213 0.000 1.038 79 Y CA -1.599 56.613 58.100 0.187 0.000 1.089 79 Y CB 4.012 42.607 38.460 0.224 0.000 1.241 79 Y HN 0.809 9.369 8.280 0.468 0.000 0.468 80 H N 3.033 122.262 119.070 0.265 0.000 2.548 80 H HA 0.271 5.069 4.556 0.135 -0.161 0.331 80 H C -0.386 175.033 175.328 0.153 0.000 1.093 80 H CA -1.130 55.016 56.048 0.163 0.000 1.367 80 H CB 2.494 32.325 29.762 0.115 0.000 1.455 80 H HN 0.253 8.819 8.280 0.478 0.000 0.519 81 A N 6.156 128.950 122.820 -0.042 0.000 2.425 81 A HA -0.146 4.257 4.320 -0.032 -0.103 0.242 81 A C -0.441 176.979 177.584 -0.273 0.000 1.077 81 A CA 0.332 52.289 52.037 -0.132 0.000 0.781 81 A CB 1.188 20.108 19.000 -0.135 0.000 1.020 81 A HN 0.336 8.364 8.150 -0.059 0.087 0.494 82 E N -0.022 120.103 120.200 -0.125 0.000 2.812 82 E HA 0.229 4.505 4.350 -0.125 0.000 0.211 82 E C -0.885 175.676 176.600 -0.065 0.000 0.986 82 E CA -0.909 55.440 56.400 -0.085 0.000 1.119 82 E CB 1.462 31.160 29.700 -0.003 0.000 1.046 82 E HN 0.409 9.118 8.360 -0.067 -0.389 0.474 83 G N -2.151 106.599 108.800 -0.083 0.000 2.341 83 G HA2 0.071 4.002 3.960 -0.049 0.000 0.299 83 G HA3 0.071 4.007 3.960 -0.040 0.000 0.299 83 G C -2.837 172.026 174.900 -0.061 0.000 1.274 83 G CA 0.441 45.507 45.100 -0.056 0.000 0.853 83 G HN -0.870 7.291 8.290 -0.116 0.059 0.493 84 D N -1.843 118.530 120.400 -0.045 0.000 2.473 84 D HA -0.007 4.600 4.640 -0.055 0.000 0.230 84 D C -1.048 175.229 176.300 -0.038 0.000 1.097 84 D CA 0.282 54.256 54.000 -0.044 0.000 0.861 84 D CB 0.796 41.575 40.800 -0.036 0.000 1.114 84 D HN -0.221 8.127 8.370 -0.036 0.000 0.500 85 D N 1.220 121.602 120.400 -0.029 0.000 2.359 85 D HA -0.038 4.590 4.640 -0.020 0.000 0.250 85 D C 0.714 176.998 176.300 -0.026 0.000 1.264 85 D CA -0.150 53.837 54.000 -0.022 0.000 0.911 85 D CB -0.057 40.734 40.800 -0.015 0.000 1.056 85 D HN -0.212 8.141 8.370 -0.028 0.000 0.499 86 V N 5.353 125.250 119.914 -0.029 0.000 2.324 86 V HA -0.506 3.587 4.120 -0.045 0.000 0.250 86 V C 1.393 177.475 176.094 -0.021 0.000 1.060 86 V CA 4.053 66.333 62.300 -0.034 0.000 1.042 86 V CB 0.112 31.915 31.823 -0.034 0.000 0.650 86 V HN 0.179 8.353 8.190 -0.028 0.000 0.450 87 D N -1.527 118.866 120.400 -0.011 0.000 2.149 87 D HA -0.226 4.413 4.640 -0.001 0.000 0.201 87 D C 2.185 178.485 176.300 0.001 0.000 0.972 87 D CA 3.922 57.920 54.000 -0.003 0.000 0.835 87 D CB -0.521 40.279 40.800 -0.000 0.000 0.966 87 D HN 0.006 8.353 8.370 -0.011 0.016 0.476 88 K N -0.270 120.129 120.400 -0.002 0.000 2.097 88 K HA -0.245 4.078 4.320 0.005 0.000 0.206 88 K C 1.933 178.538 176.600 0.008 0.000 1.049 88 K CA 2.384 58.672 56.287 0.002 0.000 0.933 88 K CB -0.402 32.096 32.500 -0.003 0.000 0.717 88 K HN -0.401 7.845 8.250 -0.006 0.000 0.442 89 N N -1.601 117.099 118.700 0.001 0.000 2.331 89 N HA -0.193 4.559 4.740 0.020 0.000 0.180 89 N C 2.191 177.719 175.510 0.030 0.000 1.019 89 N CA 3.372 56.426 53.050 0.007 0.000 0.881 89 N CB 0.291 38.764 38.487 -0.023 0.000 0.972 89 N HN -0.588 7.664 8.380 -0.010 0.122 0.435 90 I N 1.101 121.683 120.570 0.021 0.000 2.163 90 I HA -0.467 3.736 4.170 0.055 0.000 0.240 90 I C 1.503 177.677 176.117 0.094 0.000 1.081 90 I CA 4.222 65.553 61.300 0.052 0.000 1.353 90 I CB -0.011 38.001 38.000 0.020 0.000 1.054 90 I HN 0.168 8.253 8.210 0.006 0.129 0.407 91 S N 0.873 116.603 115.700 0.048 0.000 2.370 91 S HA -0.340 4.146 4.470 0.026 0.000 0.226 91 S C 2.175 176.790 174.600 0.024 0.000 1.033 91 S CA 3.915 62.132 58.200 0.029 0.000 1.011 91 S CB -0.320 62.886 63.200 0.011 0.000 0.852 91 S HN -0.286 8.043 8.310 0.031 0.000 0.457 92 L N 0.863 122.108 121.223 0.037 0.000 2.083 92 L HA -0.343 4.004 4.340 0.013 0.000 0.209 92 L C 1.745 178.631 176.870 0.026 0.000 1.083 92 L CA 2.694 57.554 54.840 0.033 0.000 0.752 92 L CB -0.380 41.709 42.059 0.050 0.000 0.899 92 L HN -0.229 8.024 8.230 0.038 0.000 0.433 93 F N 0.221 120.108 119.950 -0.105 0.000 2.206 93 F HA -0.364 4.004 4.527 -0.265 0.000 0.298 93 F C 1.833 177.543 175.800 -0.149 0.000 1.090 93 F CA 3.230 61.109 58.000 -0.202 0.000 1.323 93 F CB 0.289 39.135 39.000 -0.256 0.000 1.028 93 F HN -0.718 7.582 8.300 0.180 0.108 0.492 94 I N -1.019 119.469 120.570 -0.136 0.000 2.194 94 I HA -0.503 3.519 4.170 -0.247 0.000 0.246 94 I C 1.899 177.877 176.117 -0.232 0.000 1.093 94 I CA 3.150 64.344 61.300 -0.178 0.000 1.355 94 I CB 0.111 38.094 38.000 -0.028 0.000 1.046 94 I HN -0.096 8.156 8.210 0.070 0.000 0.413 95 E N -2.325 117.778 120.200 -0.162 0.000 2.371 95 E HA -0.075 4.202 4.350 -0.121 0.000 0.194 95 E C 0.988 177.509 176.600 -0.131 0.000 1.012 95 E CA 0.341 56.667 56.400 -0.124 0.000 0.860 95 E CB 0.676 30.334 29.700 -0.071 0.000 0.811 95 E HN -0.458 7.837 8.360 -0.109 0.000 0.502 96 G N -0.684 108.002 108.800 -0.189 0.000 2.136 96 G HA2 -0.368 3.501 3.960 -0.152 0.000 0.242 96 G HA3 -0.368 3.554 3.960 -0.065 0.000 0.242 96 G C 0.251 175.173 174.900 0.037 0.000 0.989 96 G CA 0.251 45.295 45.100 -0.094 0.000 0.682 96 G HN -0.371 7.592 8.290 -0.266 0.168 0.522 97 E N -1.519 118.695 120.200 0.023 0.000 2.274 97 E HA -0.156 4.226 4.350 0.053 0.000 0.194 97 E C 0.672 177.342 176.600 0.117 0.000 0.996 97 E CA 0.845 57.279 56.400 0.057 0.000 0.840 97 E CB 0.393 30.112 29.700 0.030 0.000 0.772 97 E HN -0.016 8.301 8.360 -0.020 0.031 0.491 98 L N -0.277 121.051 121.223 0.174 0.000 2.453 98 L HA -0.078 4.389 4.340 0.211 0.000 0.272 98 L C -0.253 176.842 176.870 0.376 0.000 1.182 98 L CA 0.090 55.099 54.840 0.282 0.000 0.858 98 L CB 0.326 42.593 42.059 0.346 0.000 1.120 98 L HN -0.930 7.338 8.230 0.130 0.040 0.474 99 S N 2.997 118.864 115.700 0.279 0.000 2.516 99 S HA -0.074 4.467 4.470 0.118 0.000 0.282 99 S C -0.196 174.483 174.600 0.132 0.000 1.286 99 S CA 0.480 58.786 58.200 0.178 0.000 1.066 99 S CB 0.420 63.707 63.200 0.144 0.000 0.884 99 S HN 0.227 8.685 8.310 0.247 0.000 0.491 100 K N 6.705 127.043 120.400 -0.104 0.000 2.378 100 K HA -0.022 4.090 4.320 -0.541 -0.117 0.288 100 K C 0.154 176.689 176.600 -0.108 0.000 1.057 100 K CA 0.026 56.115 56.287 -0.330 0.000 0.971 100 K CB 0.380 32.608 32.500 -0.453 0.000 0.975 100 K HN 0.416 8.618 8.250 -0.079 0.000 0.475 101 I N 7.103 127.657 120.570 -0.026 0.000 2.494 101 I HA -0.162 3.965 4.170 -0.073 0.000 0.289 101 I C -0.040 176.112 176.117 0.058 0.000 1.106 101 I CA 1.254 62.554 61.300 -0.001 0.000 1.369 101 I CB -0.612 37.411 38.000 0.039 0.000 1.410 101 I HN 0.306 8.407 8.210 -0.004 0.107 0.523 102 S N 7.261 122.948 115.700 -0.022 0.000 2.603 102 S HA 0.289 4.834 4.470 0.125 0.000 0.232 102 S C -0.873 173.656 174.600 -0.119 0.000 1.016 102 S CA 0.276 58.474 58.200 -0.004 0.000 0.976 102 S CB 1.155 64.356 63.200 0.001 0.000 0.921 102 S HN 0.350 8.622 8.310 -0.063 0.000 0.516 103 N N -0.800 117.794 118.700 -0.177 0.000 2.765 103 N HA 0.296 4.912 4.740 -0.206 0.000 0.277 103 N C -1.883 173.475 175.510 -0.253 0.000 1.750 103 N CA -2.932 49.999 53.050 -0.198 0.000 0.827 103 N CB -0.138 38.271 38.487 -0.129 0.000 1.200 103 N HN -0.322 7.960 8.380 -0.164 0.000 0.494 104 P HA 0.000 4.267 4.420 -0.255 0.000 0.216 104 P CA 0.000 62.891 63.100 -0.348 0.000 0.800 104 P CB 0.000 31.353 31.700 -0.579 0.000 0.726