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 1tkv_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKNIDTVREI ITVASILIKF SREDIVENRA NFIAFLNEIG VTHEGRKLNQ DATA SEQUENCE NSFRKIVSEL TQEDKKTLID EFNEGFEGVY RYLEMYTNK 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 N HA 0.000 4.697 4.740 -0.071 0.000 0.220 2 N C 0.000 175.480 175.510 -0.050 0.000 1.280 2 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 2 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 3 K N -1.067 119.342 120.400 0.015 0.000 1.828 3 K HA 0.205 4.554 4.320 0.049 0.000 0.268 3 K C -1.974 174.750 176.600 0.207 0.000 0.973 3 K CA -1.253 55.074 56.287 0.067 0.000 1.093 3 K CB 1.214 33.740 32.500 0.044 0.000 2.798 3 K HN -0.321 8.128 8.250 0.048 -0.170 1.015 4 N N -1.385 117.413 118.700 0.163 0.000 2.305 4 N HA -0.096 4.786 4.740 0.237 0.000 0.179 4 N C 1.516 177.071 175.510 0.075 0.000 1.019 4 N CA 1.908 55.040 53.050 0.137 0.000 0.869 4 N CB 0.262 38.767 38.487 0.030 0.000 1.000 4 N HN 0.091 8.528 8.380 0.095 0.000 0.431 5 I N 0.490 121.087 120.570 0.045 0.000 2.179 5 I HA -0.534 3.633 4.170 -0.006 0.000 0.242 5 I C 0.503 176.640 176.117 0.032 0.000 1.088 5 I CA 3.564 64.872 61.300 0.014 0.000 1.357 5 I CB -0.093 37.901 38.000 -0.010 0.000 1.051 5 I HN -0.055 8.179 8.210 0.040 0.000 0.409 6 D N -2.950 117.485 120.400 0.058 0.000 2.191 6 D HA -0.366 4.309 4.640 0.058 0.000 0.195 6 D C 1.767 178.118 176.300 0.084 0.000 1.003 6 D CA 3.673 57.714 54.000 0.068 0.000 0.867 6 D CB -0.701 40.139 40.800 0.068 0.000 0.926 6 D HN 0.301 8.705 8.370 0.057 0.000 0.450 7 T N 0.692 115.321 114.554 0.125 0.000 2.901 7 T HA -0.085 4.343 4.350 0.129 0.000 0.252 7 T C 1.644 176.402 174.700 0.096 0.000 1.035 7 T CA 3.939 66.125 62.100 0.143 0.000 1.142 7 T CB 0.356 69.377 68.868 0.254 0.000 0.869 7 T HN -0.758 7.491 8.240 0.128 0.067 0.442 8 V N 2.519 122.472 119.914 0.064 0.000 2.392 8 V HA -0.494 3.701 4.120 0.124 0.000 0.249 8 V C 1.665 177.782 176.094 0.038 0.000 1.059 8 V CA 3.978 66.321 62.300 0.071 0.000 1.051 8 V CB -0.639 31.207 31.823 0.039 0.000 0.658 8 V HN -0.558 7.656 8.190 0.041 0.000 0.455 9 R N -0.204 120.280 120.500 -0.027 0.000 2.122 9 R HA -0.440 3.710 4.340 -0.317 0.000 0.236 9 R C 1.746 178.008 176.300 -0.063 0.000 1.129 9 R CA 3.872 59.898 56.100 -0.124 0.000 0.925 9 R CB -0.254 30.021 30.300 -0.042 0.000 0.850 9 R HN 0.298 8.525 8.270 0.007 0.047 0.431 10 E N -2.846 117.369 120.200 0.026 0.000 2.418 10 E HA -0.087 4.297 4.350 0.056 0.000 0.197 10 E C 2.233 178.862 176.600 0.047 0.000 1.026 10 E CA 2.096 58.523 56.400 0.045 0.000 0.862 10 E CB -0.615 29.114 29.700 0.047 0.000 0.799 10 E HN -0.669 7.717 8.360 0.043 0.000 0.518 11 I N -0.973 119.644 120.570 0.079 0.000 3.427 11 I HA -0.241 3.966 4.170 0.063 0.000 0.288 11 I C 1.484 177.724 176.117 0.206 0.000 1.249 11 I CA 2.238 63.619 61.300 0.135 0.000 1.421 11 I CB -0.101 38.032 38.000 0.221 0.000 1.086 11 I HN -0.492 7.644 8.210 0.081 0.123 0.448 12 I N 0.599 121.239 120.570 0.116 0.000 2.193 12 I HA -0.595 3.670 4.170 0.159 0.000 0.240 12 I C 1.695 177.861 176.117 0.081 0.000 1.084 12 I CA 4.194 65.541 61.300 0.079 0.000 1.365 12 I CB 0.007 37.960 38.000 -0.078 0.000 1.064 12 I HN -0.170 7.912 8.210 0.053 0.160 0.410 13 T N 0.224 114.815 114.554 0.062 0.000 2.622 13 T HA -0.345 4.081 4.350 0.126 0.000 0.266 13 T C 2.431 177.188 174.700 0.096 0.000 1.047 13 T CA 3.564 65.727 62.100 0.106 0.000 1.159 13 T CB -0.073 68.876 68.868 0.134 0.000 0.863 13 T HN -0.573 7.677 8.240 0.017 0.000 0.422 14 V N 2.740 122.712 119.914 0.097 0.000 2.250 14 V HA -0.496 3.687 4.120 0.105 0.000 0.250 14 V C 1.157 177.371 176.094 0.201 0.000 1.060 14 V CA 4.118 66.488 62.300 0.117 0.000 1.030 14 V CB -0.505 31.346 31.823 0.046 0.000 0.643 14 V HN -0.485 7.752 8.190 0.078 0.000 0.445 15 A N -4.468 118.513 122.820 0.268 0.000 2.167 15 A HA -0.197 4.368 4.320 0.408 0.000 0.214 15 A C 1.179 178.867 177.584 0.174 0.000 1.151 15 A CA 2.156 54.402 52.037 0.349 0.000 0.735 15 A CB -0.387 18.939 19.000 0.543 0.000 0.802 15 A HN -0.392 7.921 8.150 0.272 0.000 0.467 16 S N -1.384 114.376 115.700 0.100 0.000 2.489 16 S HA -0.154 4.309 4.470 -0.012 0.000 0.228 16 S C 1.611 176.168 174.600 -0.071 0.000 0.995 16 S CA 2.640 60.846 58.200 0.011 0.000 0.934 16 S CB -0.406 62.807 63.200 0.021 0.000 0.771 16 S HN -0.399 7.814 8.310 0.118 0.168 0.522 17 I N 3.528 124.056 120.570 -0.070 0.000 2.142 17 I HA -0.387 3.526 4.170 -0.428 0.000 0.240 17 I C 1.688 177.630 176.117 -0.290 0.000 1.078 17 I CA 3.082 64.237 61.300 -0.242 0.000 1.343 17 I CB -1.118 36.848 38.000 -0.057 0.000 1.046 17 I HN -0.541 7.556 8.210 0.018 0.124 0.405 18 L N -1.735 119.483 121.223 -0.009 0.000 2.191 18 L HA -0.278 4.160 4.340 0.164 0.000 0.212 18 L C 2.223 179.100 176.870 0.012 0.000 1.103 18 L CA 3.557 58.432 54.840 0.059 0.000 0.769 18 L CB -1.294 40.795 42.059 0.050 0.000 0.908 18 L HN -0.653 7.621 8.230 0.074 0.000 0.438 19 I N -1.575 118.971 120.570 -0.040 0.000 2.286 19 I HA -0.531 3.618 4.170 -0.035 0.000 0.245 19 I C 2.459 178.519 176.117 -0.096 0.000 1.104 19 I CA 3.718 64.978 61.300 -0.067 0.000 1.397 19 I CB -0.483 37.453 38.000 -0.106 0.000 1.072 19 I HN -0.594 7.400 8.210 -0.045 0.189 0.417 20 K N 2.258 122.541 120.400 -0.194 0.000 2.074 20 K HA -0.353 3.881 4.320 -0.143 0.000 0.209 20 K C 1.569 178.064 176.600 -0.174 0.000 1.048 20 K CA 2.950 59.080 56.287 -0.261 0.000 0.926 20 K CB -0.215 32.033 32.500 -0.421 0.000 0.713 20 K HN 0.307 8.311 8.250 -0.206 0.122 0.444 21 F N -4.306 115.653 119.950 0.015 0.000 2.797 21 F HA 0.067 4.600 4.527 0.011 0.000 0.302 21 F C -0.207 175.594 175.800 0.003 0.000 1.130 21 F CA -1.471 56.535 58.000 0.010 0.000 1.387 21 F CB 0.269 39.277 39.000 0.013 0.000 1.107 21 F HN -0.239 7.847 8.300 -0.356 0.000 0.577 22 S N -1.531 114.247 115.700 0.130 0.000 3.797 22 S HA -0.431 4.146 4.470 0.041 -0.082 0.374 22 S C -0.552 174.089 174.600 0.068 0.000 0.970 22 S CA 0.919 59.164 58.200 0.074 0.000 1.177 22 S CB -0.923 62.314 63.200 0.062 0.000 0.891 22 S HN -0.274 7.865 8.310 0.066 0.210 0.491 23 R N -0.532 120.009 120.500 0.067 0.000 2.816 23 R HA 0.296 4.648 4.340 0.020 0.000 0.382 23 R C 0.562 176.867 176.300 0.007 0.000 1.140 23 R CA -1.871 54.250 56.100 0.036 0.000 1.050 23 R CB -0.243 30.087 30.300 0.049 0.000 1.396 23 R HN 0.496 8.720 8.270 0.078 0.093 0.583 24 E N -0.468 119.745 120.200 0.021 0.000 2.219 24 E HA -0.377 3.998 4.350 0.042 0.000 0.198 24 E C 0.880 177.456 176.600 -0.039 0.000 0.998 24 E CA 2.438 58.858 56.400 0.033 0.000 0.818 24 E CB -1.183 28.588 29.700 0.119 0.000 0.741 24 E HN 0.315 8.629 8.360 0.032 0.066 0.477 25 D N -0.386 119.976 120.400 -0.063 0.000 2.191 25 D HA -0.273 4.275 4.640 -0.154 0.000 0.195 25 D C 2.091 178.306 176.300 -0.141 0.000 1.003 25 D CA 2.855 56.788 54.000 -0.113 0.000 0.867 25 D CB -0.763 39.990 40.800 -0.079 0.000 0.926 25 D HN 0.088 8.437 8.370 -0.035 0.000 0.450 26 I N -1.507 118.987 120.570 -0.128 0.000 2.315 26 I HA -0.341 3.749 4.170 -0.133 0.000 0.248 26 I C 1.827 177.904 176.117 -0.066 0.000 1.117 26 I CA 2.925 64.136 61.300 -0.148 0.000 1.404 26 I CB 0.078 37.892 38.000 -0.311 0.000 1.071 26 I HN -0.645 7.499 8.210 -0.110 0.000 0.419 27 V N -0.956 118.920 119.914 -0.062 0.000 2.667 27 V HA -0.349 3.675 4.120 -0.159 0.000 0.252 27 V C 1.290 177.153 176.094 -0.385 0.000 1.065 27 V CA 2.720 64.950 62.300 -0.117 0.000 1.083 27 V CB -1.075 30.788 31.823 0.066 0.000 0.692 27 V HN -0.478 7.579 8.190 -0.062 0.096 0.468 28 E N -3.095 116.741 120.200 -0.606 0.000 2.516 28 E HA -0.221 2.383 4.350 -2.910 0.000 0.199 28 E C -1.264 174.910 176.600 -0.710 0.000 1.069 28 E CA 1.073 56.740 56.400 -1.223 0.000 0.876 28 E CB 0.460 29.705 29.700 -0.758 0.000 0.843 28 E HN -0.650 7.318 8.360 -0.395 0.155 0.530 29 N N -2.499 115.992 118.700 -0.348 0.000 2.336 29 N HA 0.197 4.857 4.740 -0.133 0.000 0.290 29 N C 0.152 175.612 175.510 -0.083 0.000 1.058 29 N CA -0.582 52.370 53.050 -0.163 0.000 0.865 29 N CB 2.511 40.933 38.487 -0.108 0.000 1.581 29 N HN -1.052 7.056 8.380 -0.315 0.082 0.480 30 R N 4.774 125.264 120.500 -0.017 0.000 2.091 30 R HA -0.345 3.992 4.340 -0.006 0.000 0.238 30 R C 1.295 177.614 176.300 0.031 0.000 1.136 30 R CA 3.647 59.773 56.100 0.044 0.000 0.959 30 R CB -0.430 29.982 30.300 0.186 0.000 0.856 30 R HN 0.116 8.390 8.270 0.008 0.000 0.437 31 A N -1.007 121.830 122.820 0.029 0.000 1.854 31 A HA -0.226 4.091 4.320 -0.006 0.000 0.214 31 A C 1.893 179.492 177.584 0.025 0.000 1.192 31 A CA 2.807 54.853 52.037 0.015 0.000 0.611 31 A CB -0.916 18.097 19.000 0.021 0.000 0.832 31 A HN -0.201 8.145 8.150 0.027 -0.180 0.442 32 N N -0.544 118.178 118.700 0.035 0.000 2.133 32 N HA -0.433 4.332 4.740 0.042 0.000 0.193 32 N C 2.106 177.699 175.510 0.137 0.000 1.012 32 N CA 3.251 56.333 53.050 0.054 0.000 0.871 32 N CB -0.168 38.327 38.487 0.014 0.000 1.011 32 N HN -0.488 8.023 8.380 0.016 -0.122 0.435 33 F N 0.888 120.815 119.950 -0.039 0.000 2.187 33 F HA -0.230 4.406 4.527 0.181 0.000 0.295 33 F C 1.133 176.919 175.800 -0.023 0.000 1.091 33 F CA 3.419 61.443 58.000 0.041 0.000 1.308 33 F CB 0.507 39.502 39.000 -0.008 0.000 1.030 33 F HN -0.560 7.753 8.300 0.215 0.116 0.487 34 I N -0.078 120.448 120.570 -0.074 0.000 2.208 34 I HA -0.723 3.184 4.170 -0.438 0.000 0.245 34 I C 1.406 177.450 176.117 -0.123 0.000 1.097 34 I CA 4.522 65.663 61.300 -0.266 0.000 1.363 34 I CB -0.482 37.349 38.000 -0.281 0.000 1.051 34 I HN 0.303 8.478 8.210 -0.058 0.000 0.413 35 A N 0.018 122.822 122.820 -0.025 0.000 1.858 35 A HA -0.381 3.927 4.320 -0.020 0.000 0.216 35 A C 1.516 179.111 177.584 0.019 0.000 1.190 35 A CA 3.265 55.304 52.037 0.003 0.000 0.617 35 A CB -0.816 18.203 19.000 0.031 0.000 0.827 35 A HN 0.166 8.316 8.150 0.000 0.000 0.443 36 F N -0.269 119.615 119.950 -0.110 0.000 2.115 36 F HA -0.465 4.006 4.527 -0.094 0.000 0.300 36 F C 1.253 176.937 175.800 -0.193 0.000 1.092 36 F CA 2.816 60.732 58.000 -0.139 0.000 1.245 36 F CB -0.054 38.865 39.000 -0.134 0.000 0.995 36 F HN -0.704 7.699 8.300 0.172 0.000 0.481 37 L N -2.068 118.882 121.223 -0.456 0.000 1.989 37 L HA -0.620 3.285 4.340 -0.724 0.000 0.211 37 L C 2.388 179.076 176.870 -0.304 0.000 1.071 37 L CA 3.404 57.949 54.840 -0.491 0.000 0.749 37 L CB -1.001 40.846 42.059 -0.353 0.000 0.890 37 L HN 0.481 8.358 8.230 -0.286 0.181 0.431 38 N N -1.924 116.669 118.700 -0.178 0.000 2.166 38 N HA -0.305 4.376 4.740 -0.098 0.000 0.186 38 N C 2.707 178.151 175.510 -0.109 0.000 1.019 38 N CA 3.042 56.026 53.050 -0.110 0.000 0.856 38 N CB -0.173 38.277 38.487 -0.061 0.000 0.993 38 N HN -0.319 7.972 8.380 -0.148 0.000 0.426 39 E N 0.497 120.628 120.200 -0.115 0.000 2.058 39 E HA -0.217 4.100 4.350 -0.055 0.000 0.194 39 E C 2.129 178.656 176.600 -0.121 0.000 0.997 39 E CA 2.531 58.879 56.400 -0.087 0.000 0.801 39 E CB -0.040 29.640 29.700 -0.033 0.000 0.746 39 E HN -0.320 7.974 8.360 -0.110 0.000 0.450 40 I N -6.487 113.944 120.570 -0.232 0.000 3.419 40 I HA 0.212 4.307 4.170 -0.126 0.000 0.286 40 I C 0.668 176.681 176.117 -0.174 0.000 1.268 40 I CA -0.240 60.931 61.300 -0.215 0.000 1.414 40 I CB 0.745 38.566 38.000 -0.300 0.000 1.074 40 I HN -0.348 7.649 8.210 -0.354 0.000 0.457 41 G N 0.655 109.351 108.800 -0.173 0.000 2.167 41 G HA2 -0.327 3.577 3.960 -0.095 0.000 0.194 41 G HA3 -0.327 3.582 3.960 -0.085 0.000 0.194 41 G C -1.090 173.746 174.900 -0.107 0.000 1.027 41 G CA -0.121 44.911 45.100 -0.113 0.000 0.717 41 G HN -0.336 7.678 8.290 -0.195 0.159 0.501 42 V N 1.921 121.746 119.914 -0.149 0.000 2.455 42 V HA -0.006 4.075 4.120 -0.066 0.000 0.273 42 V C 0.087 176.160 176.094 -0.035 0.000 1.045 42 V CA 0.371 62.612 62.300 -0.097 0.000 0.976 42 V CB 0.017 31.759 31.823 -0.135 0.000 0.993 42 V HN -0.438 7.615 8.190 -0.229 0.000 0.475 43 T N 3.366 117.927 114.554 0.011 0.000 2.943 43 T HA 0.369 4.829 4.350 0.053 -0.078 0.284 43 T C -0.877 173.901 174.700 0.131 0.000 1.015 43 T CA -2.187 59.945 62.100 0.053 0.000 1.042 43 T CB 2.403 71.289 68.868 0.030 0.000 1.055 43 T HN -0.171 8.073 8.240 0.007 0.000 0.500 44 H N 3.161 122.252 119.070 0.036 0.000 2.716 44 H HA 0.075 4.659 4.556 0.048 0.000 0.327 44 H C 1.075 176.419 175.328 0.026 0.000 1.135 44 H CA 0.460 56.533 56.048 0.042 0.000 1.611 44 H CB 1.079 30.874 29.762 0.056 0.000 1.596 44 H HN -0.048 8.350 8.280 0.197 0.000 0.725 45 E N 0.381 120.384 120.200 -0.328 0.000 2.452 45 E HA -0.074 4.085 4.350 -0.317 0.000 0.293 45 E C -0.089 176.439 176.600 -0.119 0.000 1.535 45 E CA -0.244 55.963 56.400 -0.322 0.000 1.816 45 E CB -2.158 27.325 29.700 -0.361 0.000 1.494 45 E HN 0.284 8.499 8.360 -0.241 0.000 0.464 46 G N -1.296 107.470 108.800 -0.056 0.000 2.189 46 G HA2 -0.472 3.480 3.960 -0.013 0.000 0.267 46 G HA3 -0.472 3.470 3.960 -0.030 0.000 0.267 46 G C -1.109 173.787 174.900 -0.007 0.000 0.975 46 G CA 0.591 45.677 45.100 -0.024 0.000 0.644 46 G HN -0.148 8.096 8.290 -0.048 0.017 0.537 47 R N -1.901 118.603 120.500 0.007 0.000 2.856 47 R HA 0.318 4.666 4.340 0.014 0.000 0.258 47 R C -0.759 175.568 176.300 0.045 0.000 1.066 47 R CA -1.798 54.316 56.100 0.024 0.000 1.045 47 R CB 2.408 32.724 30.300 0.027 0.000 1.178 47 R HN -0.315 7.944 8.270 -0.000 0.011 0.499 48 K N -0.421 120.002 120.400 0.037 0.000 2.258 48 K HA -0.125 4.210 4.320 0.024 0.000 0.264 48 K C -0.391 176.247 176.600 0.062 0.000 1.007 48 K CA 0.101 56.409 56.287 0.034 0.000 0.941 48 K CB 0.465 32.976 32.500 0.018 0.000 0.966 48 K HN 0.174 8.442 8.250 0.031 0.000 0.480 49 L N 2.858 124.115 121.223 0.057 0.000 2.262 49 L HA 0.067 4.489 4.340 0.137 0.000 0.288 49 L C -1.167 175.756 176.870 0.088 0.000 1.035 49 L CA -0.671 54.228 54.840 0.098 0.000 0.820 49 L CB 0.815 42.944 42.059 0.118 0.000 1.204 49 L HN -0.069 8.452 8.230 0.024 -0.277 0.424 50 N N 4.328 123.098 118.700 0.116 0.000 2.495 50 N HA 0.167 4.949 4.740 0.070 0.000 0.280 50 N C 0.299 175.893 175.510 0.141 0.000 1.168 50 N CA -1.152 51.958 53.050 0.100 0.000 0.978 50 N CB 1.219 39.759 38.487 0.088 0.000 1.191 50 N HN -0.045 8.409 8.380 0.124 0.000 0.497 51 Q N 1.969 121.836 119.800 0.111 0.000 2.050 51 Q HA -0.387 4.048 4.340 0.158 0.000 0.202 51 Q C 1.071 177.176 176.000 0.174 0.000 0.980 51 Q CA 4.655 60.539 55.803 0.136 0.000 0.840 51 Q CB 0.109 28.896 28.738 0.082 0.000 0.898 51 Q HN 0.608 8.924 8.270 0.078 0.000 0.424 52 N N -1.929 116.842 118.700 0.118 0.000 2.171 52 N HA -0.153 4.644 4.740 0.095 0.000 0.184 52 N C 1.812 177.373 175.510 0.085 0.000 1.021 52 N CA 2.792 55.898 53.050 0.093 0.000 0.854 52 N CB -1.332 37.192 38.487 0.061 0.000 0.994 52 N HN 0.254 8.691 8.380 0.093 0.000 0.426 53 S N 0.064 115.819 115.700 0.092 0.000 2.481 53 S HA -0.186 4.300 4.470 0.027 0.000 0.231 53 S C 1.910 176.525 174.600 0.024 0.000 0.996 53 S CA 2.655 60.890 58.200 0.059 0.000 0.942 53 S CB -0.655 62.597 63.200 0.087 0.000 0.768 53 S HN -0.084 8.287 8.310 0.102 0.000 0.520 54 F N 3.983 123.927 119.950 -0.010 0.000 2.075 54 F HA -0.350 4.152 4.527 -0.042 0.000 0.297 54 F C 0.587 176.388 175.800 0.002 0.000 1.113 54 F CA 3.337 61.334 58.000 -0.004 0.000 1.218 54 F CB 0.045 39.075 39.000 0.050 0.000 0.984 54 F HN 0.367 8.817 8.300 0.284 0.020 0.472 55 R N -1.411 119.032 120.500 -0.095 0.000 2.096 55 R HA -0.445 3.715 4.340 -0.299 0.000 0.235 55 R C 2.230 178.418 176.300 -0.187 0.000 1.127 55 R CA 3.474 59.484 56.100 -0.150 0.000 0.968 55 R CB 0.093 30.417 30.300 0.040 0.000 0.861 55 R HN -0.668 7.620 8.270 0.149 0.072 0.440 56 K N -1.264 119.058 120.400 -0.129 0.000 2.147 56 K HA -0.247 4.024 4.320 -0.083 0.000 0.205 56 K C 2.569 179.072 176.600 -0.161 0.000 1.049 56 K CA 3.149 59.370 56.287 -0.110 0.000 0.936 56 K CB -0.543 31.925 32.500 -0.053 0.000 0.722 56 K HN -0.472 7.735 8.250 -0.072 0.000 0.446 57 I N -4.492 115.914 120.570 -0.274 0.000 2.202 57 I HA -0.276 3.768 4.170 -0.211 0.000 0.242 57 I C 1.050 177.018 176.117 -0.249 0.000 1.091 57 I CA 2.470 63.589 61.300 -0.302 0.000 1.368 57 I CB -0.192 37.540 38.000 -0.447 0.000 1.058 57 I HN -0.854 7.036 8.210 -0.312 0.132 0.410 58 V N -4.962 114.731 119.914 -0.368 0.000 2.407 58 V HA -0.249 3.814 4.120 -0.095 0.000 0.245 58 V C 1.136 177.193 176.094 -0.062 0.000 1.041 58 V CA 2.872 65.045 62.300 -0.211 0.000 1.040 58 V CB 0.392 32.019 31.823 -0.326 0.000 0.671 58 V HN -0.421 7.389 8.190 -0.633 0.000 0.455 59 S N 1.096 116.738 115.700 -0.096 0.000 2.341 59 S HA -0.110 4.363 4.470 0.006 0.000 0.216 59 S C 2.162 176.758 174.600 -0.006 0.000 1.034 59 S CA 2.526 60.707 58.200 -0.032 0.000 0.964 59 S CB 0.374 63.544 63.200 -0.049 0.000 0.882 59 S HN -0.266 7.939 8.310 -0.175 0.000 0.469 60 E N 1.001 121.183 120.200 -0.029 0.000 2.505 60 E HA -0.139 4.210 4.350 -0.002 0.000 0.197 60 E C -0.083 176.514 176.600 -0.006 0.000 1.111 60 E CA -0.585 55.807 56.400 -0.014 0.000 0.887 60 E CB -0.827 28.864 29.700 -0.016 0.000 0.913 60 E HN -0.505 7.821 8.360 -0.057 0.000 0.517 61 L N 0.169 121.393 121.223 0.001 0.000 2.492 61 L HA -0.269 4.067 4.340 -0.008 0.000 0.280 61 L C 0.996 177.868 176.870 0.004 0.000 1.240 61 L CA 0.652 55.492 54.840 0.000 0.000 0.831 61 L CB 0.354 42.414 42.059 0.003 0.000 1.100 61 L HN -0.683 7.449 8.230 0.015 0.107 0.505 62 T N -1.371 113.179 114.554 -0.006 0.000 2.824 62 T HA 0.126 4.477 4.350 0.002 0.000 0.277 62 T C 0.983 175.678 174.700 -0.009 0.000 0.975 62 T CA -1.462 60.635 62.100 -0.005 0.000 0.966 62 T CB 1.839 70.702 68.868 -0.008 0.000 1.054 62 T HN 0.014 8.540 8.240 -0.014 -0.294 0.533 63 Q N 0.463 120.259 119.800 -0.006 0.000 2.084 63 Q HA -0.274 4.062 4.340 -0.006 0.000 0.202 63 Q C 2.252 178.231 176.000 -0.035 0.000 0.978 63 Q CA 3.573 59.369 55.803 -0.012 0.000 0.844 63 Q CB -0.777 27.959 28.738 -0.003 0.000 0.898 63 Q HN 0.613 8.881 8.270 -0.002 0.000 0.426 64 E N -0.243 119.938 120.200 -0.032 0.000 2.048 64 E HA -0.374 3.949 4.350 -0.044 0.000 0.202 64 E C 2.451 179.013 176.600 -0.064 0.000 1.021 64 E CA 3.319 59.694 56.400 -0.042 0.000 0.825 64 E CB -0.944 28.739 29.700 -0.028 0.000 0.756 64 E HN 0.408 8.755 8.360 -0.022 0.000 0.454 65 D N -2.058 118.305 120.400 -0.061 0.000 2.190 65 D HA -0.276 4.319 4.640 -0.074 0.000 0.200 65 D C 2.349 178.557 176.300 -0.154 0.000 0.992 65 D CA 3.078 57.029 54.000 -0.083 0.000 0.854 65 D CB -0.350 40.414 40.800 -0.060 0.000 0.936 65 D HN -0.424 7.920 8.370 -0.042 0.000 0.462 66 K N -0.641 119.660 120.400 -0.164 0.000 2.067 66 K HA -0.156 3.921 4.320 -0.406 0.000 0.203 66 K C 2.353 178.751 176.600 -0.337 0.000 1.048 66 K CA 2.634 58.759 56.287 -0.270 0.000 0.954 66 K CB 0.167 32.588 32.500 -0.132 0.000 0.737 66 K HN -0.553 7.471 8.250 -0.106 0.163 0.444 67 K N -1.183 119.107 120.400 -0.185 0.000 2.127 67 K HA -0.300 3.927 4.320 -0.156 0.000 0.208 67 K C 2.430 178.924 176.600 -0.176 0.000 1.047 67 K CA 3.123 59.317 56.287 -0.155 0.000 0.927 67 K CB -0.765 31.686 32.500 -0.082 0.000 0.716 67 K HN 0.167 8.347 8.250 -0.115 0.000 0.450 68 T N 1.066 115.523 114.554 -0.161 0.000 2.833 68 T HA -0.260 4.035 4.350 -0.093 0.000 0.269 68 T C 1.974 176.579 174.700 -0.158 0.000 1.054 68 T CA 4.346 66.371 62.100 -0.127 0.000 1.135 68 T CB -0.327 68.492 68.868 -0.083 0.000 0.869 68 T HN 0.187 8.347 8.240 -0.133 0.000 0.466 69 L N 0.743 121.763 121.223 -0.339 0.000 2.044 69 L HA -0.324 3.944 4.340 -0.121 0.000 0.205 69 L C 1.878 178.427 176.870 -0.535 0.000 1.075 69 L CA 3.099 57.645 54.840 -0.490 0.000 0.747 69 L CB -0.388 41.069 42.059 -1.004 0.000 0.903 69 L HN -0.606 7.273 8.230 -0.410 0.104 0.435 70 I N -0.282 119.882 120.570 -0.677 0.000 2.264 70 I HA -0.588 3.422 4.170 -0.267 0.000 0.248 70 I C 2.149 178.200 176.117 -0.110 0.000 1.111 70 I CA 4.312 65.414 61.300 -0.330 0.000 1.382 70 I CB -0.439 37.435 38.000 -0.210 0.000 1.060 70 I HN 0.430 8.063 8.210 -0.784 0.108 0.418 71 D N -2.420 117.918 120.400 -0.103 0.000 2.144 71 D HA -0.158 4.458 4.640 -0.040 0.000 0.200 71 D C 1.697 177.968 176.300 -0.048 0.000 0.978 71 D CA 2.666 56.632 54.000 -0.057 0.000 0.833 71 D CB -0.157 40.609 40.800 -0.057 0.000 0.961 71 D HN -0.106 8.179 8.370 -0.142 0.000 0.470 72 E N -2.405 117.775 120.200 -0.033 0.000 2.276 72 E HA -0.036 4.227 4.350 -0.146 0.000 0.193 72 E C 0.917 177.376 176.600 -0.235 0.000 0.983 72 E CA 1.153 57.483 56.400 -0.116 0.000 0.861 72 E CB 1.268 30.913 29.700 -0.092 0.000 0.817 72 E HN -0.690 7.668 8.360 -0.004 0.000 0.485 73 F N -0.606 119.315 119.950 -0.048 0.000 2.542 73 F HA 0.297 4.842 4.527 0.030 0.000 0.323 73 F C -0.940 174.899 175.800 0.064 0.000 1.411 73 F CA -1.568 56.445 58.000 0.022 0.000 1.124 73 F CB -0.790 38.250 39.000 0.067 0.000 1.331 73 F HN 0.009 8.404 8.300 0.158 0.000 0.560 74 N N 1.767 120.550 118.700 0.138 0.000 1.997 74 N HA -0.337 4.658 4.740 0.118 -0.184 0.198 74 N C 1.906 177.514 175.510 0.164 0.000 1.063 74 N CA 3.904 57.026 53.050 0.121 0.000 0.860 74 N CB 0.019 38.539 38.487 0.054 0.000 1.063 74 N HN -0.119 8.289 8.380 0.047 0.000 0.424 75 E N 2.039 122.314 120.200 0.125 0.000 2.152 75 E HA -0.204 4.211 4.350 0.108 0.000 0.192 75 E C 1.465 178.149 176.600 0.140 0.000 0.983 75 E CA 2.350 58.817 56.400 0.112 0.000 0.818 75 E CB -0.509 29.232 29.700 0.068 0.000 0.758 75 E HN 0.399 8.815 8.360 0.092 0.000 0.467 76 G N -0.602 108.315 108.800 0.195 0.000 2.404 76 G HA2 -0.264 3.776 3.960 0.134 0.000 0.214 76 G HA3 -0.264 3.873 3.960 0.294 0.000 0.214 76 G C 0.875 175.920 174.900 0.241 0.000 1.189 76 G CA 1.256 46.486 45.100 0.217 0.000 0.789 76 G HN -0.164 8.235 8.290 0.224 0.026 0.533 77 F N 2.257 122.297 119.950 0.150 0.000 2.128 77 F HA -0.197 4.378 4.527 0.081 0.000 0.295 77 F C 0.804 176.683 175.800 0.132 0.000 1.100 77 F CA 1.561 59.621 58.000 0.100 0.000 1.260 77 F CB 0.480 39.494 39.000 0.023 0.000 1.009 77 F HN 0.235 8.718 8.300 0.499 0.117 0.476 78 E N 0.232 120.601 120.200 0.282 0.000 2.082 78 E HA -0.582 3.852 4.350 0.140 0.000 0.215 78 E C 2.387 178.993 176.600 0.009 0.000 1.048 78 E CA 3.268 59.746 56.400 0.130 0.000 0.869 78 E CB -0.288 29.506 29.700 0.156 0.000 0.773 78 E HN -0.574 8.074 8.360 0.480 0.000 0.466 79 G N -3.349 105.459 108.800 0.014 0.000 2.453 79 G HA2 -0.223 3.749 3.960 0.020 0.000 0.215 79 G HA3 -0.223 3.697 3.960 -0.068 0.000 0.215 79 G C 1.901 176.758 174.900 -0.072 0.000 1.201 79 G CA 1.921 47.003 45.100 -0.030 0.000 0.784 79 G HN -0.701 7.616 8.290 0.046 0.000 0.545 80 V N -0.492 119.361 119.914 -0.101 0.000 2.970 80 V HA -0.291 3.721 4.120 -0.180 0.000 0.260 80 V C 0.606 176.655 176.094 -0.075 0.000 1.100 80 V CA 2.150 64.393 62.300 -0.095 0.000 1.122 80 V CB -0.773 31.027 31.823 -0.039 0.000 0.721 80 V HN -0.595 7.561 8.190 -0.057 0.000 0.483 81 Y N 0.991 121.067 120.300 -0.374 0.000 2.519 81 Y HA -0.102 4.217 4.550 -0.386 0.000 0.287 81 Y C 0.993 176.683 175.900 -0.349 0.000 1.128 81 Y CA 2.601 60.368 58.100 -0.553 0.000 1.282 81 Y CB 0.379 37.944 38.460 -1.493 0.000 1.027 81 Y HN 0.700 8.709 8.280 -0.241 0.127 0.551 82 R N -0.567 119.765 120.500 -0.280 0.000 2.092 82 R HA -0.351 3.737 4.340 -0.419 0.000 0.231 82 R C 2.056 178.089 176.300 -0.446 0.000 1.119 82 R CA 1.746 57.661 56.100 -0.309 0.000 0.970 82 R CB -1.210 29.017 30.300 -0.122 0.000 0.864 82 R HN -0.251 7.791 8.270 -0.105 0.165 0.440 83 Y N -0.734 119.265 120.300 -0.501 0.000 2.109 83 Y HA -0.263 3.653 4.550 -1.056 0.000 0.285 83 Y C 2.458 177.915 175.900 -0.738 0.000 1.131 83 Y CA 3.538 61.241 58.100 -0.662 0.000 1.121 83 Y CB -0.436 37.894 38.460 -0.216 0.000 0.987 83 Y HN -0.906 7.320 8.280 0.129 0.131 0.495 84 L N -3.625 117.444 121.223 -0.256 0.000 2.081 84 L HA -0.386 3.872 4.340 -0.138 0.000 0.212 84 L C 1.735 178.386 176.870 -0.366 0.000 1.080 84 L CA 3.020 57.722 54.840 -0.229 0.000 0.754 84 L CB -0.346 41.661 42.059 -0.086 0.000 0.893 84 L HN 0.273 8.434 8.230 -0.116 0.000 0.433 85 E N -1.861 117.947 120.200 -0.655 0.000 2.001 85 E HA -0.361 3.722 4.350 -0.445 0.000 0.193 85 E C 2.448 178.805 176.600 -0.404 0.000 0.994 85 E CA 2.584 58.626 56.400 -0.596 0.000 0.815 85 E CB 0.287 29.483 29.700 -0.840 0.000 0.770 85 E HN -0.726 7.133 8.360 -0.812 0.013 0.453 86 M N -0.838 118.465 119.600 -0.495 0.000 2.192 86 M HA -0.331 4.176 4.480 -0.285 -0.198 0.259 86 M C 2.437 178.579 176.300 -0.263 0.000 1.071 86 M CA 3.314 58.362 55.300 -0.419 0.000 1.082 86 M CB -0.142 32.149 32.600 -0.515 0.000 1.373 86 M HN -0.561 7.398 8.290 -0.552 0.000 0.408 87 Y N -4.661 115.527 120.300 -0.187 0.000 2.529 87 Y HA 0.073 4.541 4.550 -0.136 0.000 0.290 87 Y C 0.320 176.159 175.900 -0.102 0.000 1.177 87 Y CA -0.727 57.282 58.100 -0.152 0.000 1.305 87 Y CB -1.188 37.162 38.460 -0.183 0.000 1.047 87 Y HN -0.515 7.469 8.280 -0.449 0.028 0.522 88 T N -0.640 113.929 114.554 0.025 0.000 3.448 88 T HA 0.113 4.497 4.350 0.057 0.000 0.271 88 T C -0.946 173.742 174.700 -0.019 0.000 1.002 88 T CA -1.922 60.197 62.100 0.032 0.000 0.995 88 T CB -0.976 67.944 68.868 0.085 0.000 1.153 88 T HN -0.275 7.740 8.240 -0.066 0.186 0.510 89 N N 3.192 121.869 118.700 -0.037 0.000 2.482 89 N HA 0.026 4.740 4.740 -0.043 0.000 0.242 89 N C -0.567 174.934 175.510 -0.015 0.000 1.100 89 N CA 0.249 53.275 53.050 -0.041 0.000 0.946 89 N CB 0.136 38.585 38.487 -0.063 0.000 1.227 89 N HN -0.483 7.752 8.380 -0.030 0.127 0.508 90 K N 0.000 120.397 120.400 -0.005 0.000 2.780 90 K HA 0.000 4.327 4.320 0.011 0.000 0.191 90 K CA 0.000 56.291 56.287 0.006 0.000 0.838 90 K CB 0.000 32.510 32.500 0.016 0.000 1.064 90 K HN 0.000 8.245 8.250 -0.009 0.000 0.543