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 2kwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMTVRYQIE QLGDSAMMIR FGEEINEQVN GIVHAAAAYI EEQPFPGFIE DATA SEQUENCE CIPAFTSLTV FYDMYEVYKH LPQGISSPFE SVKRDVEERL AEIAEDYEVN DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 S N 3.315 119.031 115.700 0.027 0.000 2.508 2 S HA 0.316 4.807 4.470 0.035 0.000 0.284 2 S C -0.384 174.244 174.600 0.046 0.000 1.192 2 S CA -0.377 57.844 58.200 0.035 0.000 1.070 2 S CB 0.669 63.888 63.200 0.032 0.000 1.004 2 S HN 0.003 8.327 8.310 0.023 0.000 0.493 3 M N 2.468 122.104 119.600 0.060 0.000 2.644 3 M HA 0.201 4.730 4.480 0.082 0.000 0.273 3 M C -1.012 175.351 176.300 0.105 0.000 1.253 3 M CA -0.309 55.039 55.300 0.080 0.000 0.852 3 M CB 1.524 34.166 32.600 0.071 0.000 1.708 3 M HN 0.018 8.342 8.290 0.056 0.000 0.471 4 T N 3.211 117.851 114.554 0.142 0.000 3.287 4 T HA 0.280 4.710 4.350 0.133 0.000 0.253 4 T C -0.485 174.304 174.700 0.148 0.000 0.975 4 T CA -0.280 61.918 62.100 0.162 0.000 0.912 4 T CB -0.398 68.638 68.868 0.279 0.000 1.071 4 T HN 0.175 8.500 8.240 0.141 0.000 0.578 5 V N -5.327 114.670 119.914 0.139 0.000 3.670 5 V HA -0.321 3.886 4.120 0.145 0.000 0.524 5 V C -2.250 173.970 176.094 0.210 0.000 0.682 5 V CA 0.598 63.006 62.300 0.180 0.000 2.081 5 V CB 0.298 32.263 31.823 0.238 0.000 2.492 5 V HN -0.402 7.740 8.190 0.114 0.117 0.515 6 R N 5.074 125.683 120.500 0.182 0.000 2.335 6 R HA 0.357 4.757 4.340 0.099 0.000 0.302 6 R C -1.213 175.153 176.300 0.110 0.000 1.147 6 R CA -1.825 54.343 56.100 0.114 0.000 1.111 6 R CB -0.938 29.393 30.300 0.052 0.000 1.122 6 R HN 0.177 8.550 8.270 0.172 0.000 0.557 7 Y N 1.435 121.704 120.300 -0.052 0.000 2.420 7 Y HA 0.505 5.097 4.550 -0.164 -0.140 0.334 7 Y C -0.946 174.831 175.900 -0.205 0.000 1.094 7 Y CA -2.407 55.558 58.100 -0.225 0.000 1.126 7 Y CB 1.997 40.069 38.460 -0.648 0.000 1.217 7 Y HN -0.213 8.168 8.280 0.167 0.000 0.462 8 Q N 0.946 120.581 119.800 -0.276 0.000 2.347 8 Q HA 0.408 4.500 4.340 -0.414 0.000 0.271 8 Q C -1.638 174.281 176.000 -0.135 0.000 1.064 8 Q CA -1.240 54.405 55.803 -0.262 0.000 0.800 8 Q CB 4.028 32.678 28.738 -0.147 0.000 1.304 8 Q HN 0.959 9.034 8.270 -0.145 0.108 0.438 9 I N 3.962 124.473 120.570 -0.098 0.000 2.321 9 I HA 0.162 4.474 4.170 0.021 -0.129 0.291 9 I C -0.231 175.907 176.117 0.034 0.000 0.998 9 I CA -0.764 60.549 61.300 0.022 0.000 1.227 9 I CB 0.785 38.853 38.000 0.113 0.000 1.368 9 I HN 0.501 8.616 8.210 -0.158 0.000 0.466 10 E N 7.504 127.694 120.200 -0.015 0.000 2.339 10 E HA 0.328 4.628 4.350 -0.084 0.000 0.262 10 E C -1.926 174.509 176.600 -0.274 0.000 0.934 10 E CA -2.181 54.156 56.400 -0.106 0.000 0.802 10 E CB 3.029 32.669 29.700 -0.099 0.000 1.275 10 E HN 0.521 8.871 8.360 -0.017 0.000 0.427 11 Q N 0.547 120.071 119.800 -0.461 0.000 2.279 11 Q HA 0.036 3.876 4.340 -0.833 0.000 0.256 11 Q C -0.293 175.495 176.000 -0.353 0.000 0.937 11 Q CA -0.010 55.402 55.803 -0.651 0.000 0.933 11 Q CB 0.277 28.543 28.738 -0.786 0.000 1.189 11 Q HN 0.363 8.418 8.270 -0.357 0.000 0.417 12 L N 7.177 128.203 121.223 -0.329 0.000 2.027 12 L HA -0.144 4.063 4.340 -0.222 0.000 0.206 12 L C 0.510 177.268 176.870 -0.187 0.000 1.074 12 L CA 0.953 55.635 54.840 -0.263 0.000 0.745 12 L CB 0.470 42.299 42.059 -0.384 0.000 0.898 12 L HN 0.250 8.254 8.230 -0.376 0.000 0.433 13 G N -2.725 105.968 108.800 -0.179 0.000 3.645 13 G HA2 -0.116 3.788 3.960 -0.093 0.000 0.122 13 G HA3 -0.116 3.802 3.960 -0.069 0.000 0.122 13 G C -1.133 173.717 174.900 -0.084 0.000 1.252 13 G CA 0.173 45.211 45.100 -0.103 0.000 1.225 13 G HN -0.271 8.202 8.290 -0.223 -0.317 0.541 14 D N -1.065 119.303 120.400 -0.053 0.000 2.626 14 D HA 0.123 4.757 4.640 -0.010 0.000 0.274 14 D C 0.135 176.444 176.300 0.015 0.000 1.045 14 D CA 0.424 54.419 54.000 -0.008 0.000 0.925 14 D CB 1.256 42.072 40.800 0.027 0.000 1.260 14 D HN -0.107 8.231 8.370 -0.052 0.000 0.490 15 S N -1.292 114.408 115.700 -0.000 0.000 2.828 15 S HA 0.210 4.760 4.470 0.133 0.000 0.240 15 S C -1.999 172.516 174.600 -0.142 0.000 0.912 15 S CA -0.400 57.834 58.200 0.057 0.000 1.100 15 S CB 0.004 63.274 63.200 0.117 0.000 1.271 15 S HN -0.459 7.831 8.310 -0.034 0.000 0.476 16 A N 0.048 122.693 122.820 -0.292 0.000 2.556 16 A HA 0.409 3.798 4.320 -1.551 0.000 0.294 16 A C -2.957 174.387 177.584 -0.400 0.000 1.091 16 A CA -0.346 51.260 52.037 -0.720 0.000 0.704 16 A CB 3.552 22.129 19.000 -0.706 0.000 1.300 16 A HN -0.576 7.682 8.150 -0.180 -0.215 0.406 17 M N 1.538 120.945 119.600 -0.321 0.000 2.326 17 M HA 0.522 4.945 4.480 -0.095 0.000 0.306 17 M C -2.425 173.824 176.300 -0.085 0.000 1.054 17 M CA -0.707 54.595 55.300 0.003 0.000 0.922 17 M CB 4.422 37.286 32.600 0.439 0.000 1.632 17 M HN 0.899 8.842 8.290 -0.579 0.000 0.436 18 M N 7.092 126.638 119.600 -0.088 0.000 2.326 18 M HA 0.914 5.605 4.480 -0.034 -0.231 0.306 18 M C -2.400 173.901 176.300 0.001 0.000 1.054 18 M CA -1.095 54.170 55.300 -0.057 0.000 0.922 18 M CB 4.426 36.965 32.600 -0.102 0.000 1.632 18 M HN 0.275 8.500 8.290 -0.108 0.000 0.436 19 I N 6.220 126.812 120.570 0.037 0.000 2.410 19 I HA 0.647 4.981 4.170 -0.015 -0.173 0.286 19 I C -1.550 174.563 176.117 -0.007 0.000 1.009 19 I CA -1.372 59.925 61.300 -0.005 0.000 1.111 19 I CB 2.115 40.095 38.000 -0.033 0.000 1.262 19 I HN 0.991 9.133 8.210 0.066 0.108 0.443 20 R N 6.535 127.018 120.500 -0.027 0.000 2.407 20 R HA 0.618 5.205 4.340 0.211 -0.121 0.303 20 R C -1.889 174.422 176.300 0.019 0.000 0.981 20 R CA -2.350 53.797 56.100 0.077 0.000 0.905 20 R CB 1.622 31.972 30.300 0.083 0.000 1.099 20 R HN 0.499 8.741 8.270 -0.046 0.000 0.459 21 F N 3.378 123.403 119.950 0.126 0.000 2.690 21 F HA 0.358 5.035 4.527 0.249 0.000 0.332 21 F C -0.309 175.552 175.800 0.102 0.000 1.215 21 F CA -0.858 57.229 58.000 0.144 0.000 1.086 21 F CB 1.419 40.461 39.000 0.069 0.000 1.828 21 F HN 0.597 9.240 8.300 0.572 0.000 0.519 22 G N -2.483 106.515 108.800 0.331 0.000 2.531 22 G HA2 0.076 4.133 3.960 0.161 0.000 0.313 22 G HA3 0.076 4.132 3.960 0.160 0.000 0.313 22 G C -2.276 172.709 174.900 0.142 0.000 1.238 22 G CA -1.827 43.385 45.100 0.187 0.000 0.994 22 G HN 0.184 8.723 8.290 0.415 0.000 0.493 23 E N -2.014 118.250 120.200 0.108 0.000 2.269 23 E HA 0.037 4.422 4.350 0.057 0.000 0.243 23 E C -0.542 176.103 176.600 0.075 0.000 1.114 23 E CA -0.746 55.708 56.400 0.090 0.000 0.896 23 E CB 0.937 30.723 29.700 0.143 0.000 1.811 23 E HN -0.370 8.050 8.360 0.101 0.000 0.472 24 E N -2.404 117.844 120.200 0.081 0.000 4.540 24 E HA -0.312 4.085 4.350 0.078 0.000 0.175 24 E C 0.123 176.749 176.600 0.043 0.000 1.236 24 E CA 2.400 58.840 56.400 0.066 0.000 2.396 24 E CB -0.923 28.812 29.700 0.060 0.000 1.797 24 E HN 0.423 8.846 8.360 0.104 0.000 0.437 25 I N -6.633 113.958 120.570 0.035 0.000 3.833 25 I HA 0.333 4.596 4.170 0.017 -0.083 0.328 25 I C -1.036 175.088 176.117 0.011 0.000 1.554 25 I CA -0.651 60.662 61.300 0.022 0.000 1.116 25 I CB 0.836 38.851 38.000 0.024 0.000 1.182 25 I HN -0.164 7.994 8.210 0.043 0.077 0.459 26 N N 2.468 121.171 118.700 0.005 0.000 2.914 26 N HA 0.219 4.951 4.740 -0.014 0.000 0.304 26 N C 0.135 175.609 175.510 -0.061 0.000 1.727 26 N CA -1.438 51.602 53.050 -0.016 0.000 0.986 26 N CB -0.450 38.040 38.487 0.006 0.000 1.297 26 N HN -0.130 8.116 8.380 0.012 0.141 0.490 27 E N 1.514 121.678 120.200 -0.060 0.000 2.204 27 E HA -0.378 3.907 4.350 -0.108 0.000 0.195 27 E C 1.420 177.953 176.600 -0.112 0.000 0.990 27 E CA 3.733 60.080 56.400 -0.087 0.000 0.821 27 E CB -0.531 29.131 29.700 -0.065 0.000 0.750 27 E HN 0.144 8.481 8.360 -0.039 0.000 0.477 28 Q N 0.218 119.958 119.800 -0.102 0.000 2.030 28 Q HA -0.258 4.009 4.340 -0.121 0.000 0.204 28 Q C 1.976 177.855 176.000 -0.202 0.000 0.986 28 Q CA 3.415 59.140 55.803 -0.130 0.000 0.843 28 Q CB -0.499 28.175 28.738 -0.107 0.000 0.904 28 Q HN 0.275 8.479 8.270 -0.076 0.021 0.420 29 V N -0.678 119.104 119.914 -0.219 0.000 2.307 29 V HA -0.403 3.404 4.120 -0.521 0.000 0.245 29 V C 2.271 178.192 176.094 -0.287 0.000 1.045 29 V CA 3.613 65.709 62.300 -0.340 0.000 1.024 29 V CB -0.980 30.694 31.823 -0.249 0.000 0.651 29 V HN -0.255 7.772 8.190 -0.154 0.071 0.449 30 N N -0.281 118.281 118.700 -0.230 0.000 2.137 30 N HA -0.302 4.395 4.740 -0.350 -0.168 0.190 30 N C 2.327 177.698 175.510 -0.232 0.000 1.017 30 N CA 3.141 56.020 53.050 -0.284 0.000 0.859 30 N CB -0.089 38.224 38.487 -0.291 0.000 1.002 30 N HN 0.421 8.689 8.380 -0.187 0.000 0.428 31 G N -1.868 106.820 108.800 -0.187 0.000 2.545 31 G HA2 0.046 3.916 3.960 -0.150 0.000 0.212 31 G HA3 0.046 3.923 3.960 -0.139 0.000 0.212 31 G C 0.964 175.796 174.900 -0.115 0.000 1.144 31 G CA 1.012 46.024 45.100 -0.146 0.000 0.813 31 G HN -0.162 8.000 8.290 -0.186 0.017 0.531 32 I N 2.495 122.957 120.570 -0.179 0.000 2.617 32 I HA 0.020 4.112 4.170 -0.129 0.000 0.256 32 I C 1.131 177.124 176.117 -0.207 0.000 1.167 32 I CA 0.919 62.097 61.300 -0.203 0.000 1.469 32 I CB 0.058 37.874 38.000 -0.306 0.000 1.098 32 I HN -0.203 7.789 8.210 -0.219 0.087 0.436 33 V N 0.387 120.158 119.914 -0.238 0.000 2.626 33 V HA -0.441 3.567 4.120 -0.187 0.000 0.252 33 V C 1.218 177.297 176.094 -0.026 0.000 1.067 33 V CA 3.685 65.889 62.300 -0.160 0.000 1.081 33 V CB -0.660 31.081 31.823 -0.137 0.000 0.686 33 V HN 0.522 8.443 8.190 -0.270 0.107 0.468 34 H N -0.000 119.013 119.070 -0.095 0.000 2.395 34 H HA -0.332 4.217 4.556 -0.012 0.000 0.299 34 H C 1.026 176.343 175.328 -0.019 0.000 1.070 34 H CA 3.484 59.505 56.048 -0.044 0.000 1.356 34 H CB 0.158 29.884 29.762 -0.061 0.000 1.401 34 H HN -0.176 8.111 8.280 0.040 0.017 0.524 35 A N -2.268 120.634 122.820 0.138 0.000 2.072 35 A HA -0.022 4.390 4.320 0.153 0.000 0.216 35 A C 1.356 178.999 177.584 0.099 0.000 1.156 35 A CA 1.734 53.840 52.037 0.115 0.000 0.701 35 A CB -0.346 18.703 19.000 0.082 0.000 0.816 35 A HN -0.510 7.590 8.150 0.084 0.100 0.458 36 A N -1.418 121.425 122.820 0.038 0.000 2.019 36 A HA -0.267 4.107 4.320 0.089 0.000 0.219 36 A C 1.413 179.052 177.584 0.091 0.000 1.164 36 A CA 2.963 55.025 52.037 0.043 0.000 0.644 36 A CB -0.905 18.066 19.000 -0.048 0.000 0.805 36 A HN 0.557 8.467 8.150 -0.005 0.237 0.449 37 A N -1.754 121.106 122.820 0.068 0.000 1.902 37 A HA -0.259 4.131 4.320 0.117 0.000 0.217 37 A C 2.001 179.618 177.584 0.057 0.000 1.181 37 A CA 2.975 55.060 52.037 0.080 0.000 0.623 37 A CB -0.859 18.170 19.000 0.048 0.000 0.818 37 A HN 0.016 8.162 8.150 0.043 0.030 0.443 38 A N -1.207 121.644 122.820 0.051 0.000 1.970 38 A HA -0.067 4.472 4.320 -0.003 -0.221 0.216 38 A C 1.680 179.255 177.584 -0.014 0.000 1.170 38 A CA 1.816 53.862 52.037 0.016 0.000 0.645 38 A CB -0.694 18.324 19.000 0.030 0.000 0.816 38 A HN -0.598 7.506 8.150 0.063 0.084 0.447 39 Y N 0.795 121.050 120.300 -0.075 0.000 2.165 39 Y HA -0.359 4.142 4.550 -0.081 0.000 0.286 39 Y C 2.048 177.861 175.900 -0.144 0.000 1.155 39 Y CA 4.066 62.112 58.100 -0.090 0.000 1.164 39 Y CB 0.156 38.573 38.460 -0.071 0.000 0.978 39 Y HN 0.273 8.460 8.280 0.177 0.199 0.513 40 I N -3.728 116.860 120.570 0.029 0.000 2.439 40 I HA -0.480 3.639 4.170 -0.086 0.000 0.251 40 I C 0.942 176.736 176.117 -0.538 0.000 1.139 40 I CA 3.042 64.226 61.300 -0.193 0.000 1.438 40 I CB 0.261 38.151 38.000 -0.182 0.000 1.085 40 I HN 0.105 8.259 8.210 0.079 0.104 0.427 41 E N -2.522 117.383 120.200 -0.491 0.000 2.358 41 E HA -0.206 3.532 4.350 -1.020 0.000 0.195 41 E C 1.547 177.958 176.600 -0.315 0.000 1.010 41 E CA 2.059 58.130 56.400 -0.549 0.000 0.856 41 E CB -0.332 29.234 29.700 -0.224 0.000 0.795 41 E HN -0.631 7.437 8.360 -0.282 0.123 0.504 42 E N -1.131 118.911 120.200 -0.263 0.000 2.190 42 E HA -0.071 4.177 4.350 -0.170 0.000 0.191 42 E C 0.599 177.061 176.600 -0.231 0.000 0.978 42 E CA 1.419 57.685 56.400 -0.222 0.000 0.839 42 E CB 0.837 30.393 29.700 -0.240 0.000 0.787 42 E HN -0.439 7.737 8.360 -0.261 0.028 0.473 43 Q N -2.403 117.237 119.800 -0.267 0.000 2.831 43 Q HA 0.414 4.658 4.340 -0.160 0.000 0.366 43 Q C -2.358 173.516 176.000 -0.210 0.000 0.899 43 Q CA -2.582 53.101 55.803 -0.200 0.000 0.987 43 Q CB 0.853 29.482 28.738 -0.182 0.000 1.382 43 Q HN -0.612 7.386 8.270 -0.299 0.092 0.403 44 P HA 0.205 4.262 4.420 -0.664 -0.035 0.289 44 P C -1.427 175.734 177.300 -0.233 0.000 1.300 44 P CA -1.457 61.351 63.100 -0.487 0.000 0.828 44 P CB 1.056 32.384 31.700 -0.620 0.000 1.235 45 F N -5.729 114.228 119.950 0.012 0.000 2.458 45 F HA 0.458 5.012 4.527 0.045 0.000 0.330 45 F C -1.282 174.604 175.800 0.143 0.000 1.082 45 F CA -3.752 54.280 58.000 0.054 0.000 0.995 45 F CB -1.474 37.512 39.000 -0.024 0.000 1.170 45 F HN -0.185 7.213 8.300 -1.502 0.000 0.478 46 P HA -0.168 4.375 4.420 0.204 0.000 0.222 46 P C -0.751 176.754 177.300 0.340 0.000 1.142 46 P CA 1.426 64.685 63.100 0.265 0.000 0.788 46 P CB -0.033 31.800 31.700 0.222 0.000 0.767 47 G N -4.565 104.519 108.800 0.473 0.000 3.502 47 G HA2 0.102 4.322 3.960 0.433 0.000 0.267 47 G HA3 0.102 4.330 3.960 0.445 0.000 0.267 47 G C -1.013 174.237 174.900 0.582 0.000 1.090 47 G CA -1.045 44.350 45.100 0.491 0.000 0.795 47 G HN -0.038 8.534 8.290 0.601 0.079 0.535 48 F N 1.368 121.498 119.950 0.300 0.000 2.538 48 F HA -0.182 4.585 4.527 0.399 0.000 0.371 48 F C -1.654 174.243 175.800 0.162 0.000 1.087 48 F CA 1.610 59.662 58.000 0.088 0.000 1.250 48 F CB 0.752 39.483 39.000 -0.448 0.000 1.110 48 F HN -0.136 8.266 8.300 0.453 0.170 0.570 49 I N 5.819 126.041 120.570 -0.580 0.000 3.345 49 I HA 0.024 3.985 4.170 -0.349 0.000 0.258 49 I C -0.488 175.112 176.117 -0.861 0.000 1.134 49 I CA 0.476 61.473 61.300 -0.505 0.000 1.457 49 I CB 1.404 39.336 38.000 -0.113 0.000 1.425 49 I HN -0.062 7.959 8.210 -0.315 0.000 0.461 50 E N -2.047 117.709 120.200 -0.740 0.000 2.401 50 E HA 0.275 4.367 4.350 -0.430 0.000 0.280 50 E C -2.411 174.285 176.600 0.161 0.000 1.039 50 E CA -0.303 55.894 56.400 -0.339 0.000 0.814 50 E CB 3.714 33.276 29.700 -0.230 0.000 1.275 50 E HN -0.146 7.818 8.360 -0.474 0.112 0.448 51 C N 0.261 119.745 119.300 0.307 0.000 2.716 51 C HA 1.040 5.962 4.460 0.412 -0.214 0.366 51 C C -0.959 174.175 174.990 0.240 0.000 1.073 51 C CA -2.644 56.599 59.018 0.375 0.000 1.260 51 C CB 3.060 31.069 27.740 0.447 0.000 1.755 51 C HN 0.345 8.708 8.230 0.221 0.000 0.475 52 I N -0.147 120.561 120.570 0.231 0.000 2.465 52 I HA 0.592 4.815 4.170 0.089 0.000 0.291 52 I C -2.878 173.305 176.117 0.110 0.000 1.014 52 I CA -3.629 57.755 61.300 0.140 0.000 1.093 52 I CB 2.081 40.167 38.000 0.143 0.000 1.267 52 I HN 0.904 9.181 8.210 0.294 0.109 0.431 53 P HA 0.231 4.791 4.420 0.065 -0.101 0.282 53 P C -1.360 175.986 177.300 0.077 0.000 1.274 53 P CA -0.518 62.600 63.100 0.030 0.000 0.770 53 P CB -0.013 31.626 31.700 -0.102 0.000 0.867 54 A N 5.602 128.498 122.820 0.127 0.000 3.213 54 A HA 0.103 4.518 4.320 0.157 0.000 0.308 54 A C -0.398 177.352 177.584 0.277 0.000 1.177 54 A CA -1.432 50.707 52.037 0.169 0.000 1.010 54 A CB 0.150 19.235 19.000 0.141 0.000 1.092 54 A HN 0.973 9.097 8.150 0.129 0.104 0.583 55 F N -2.293 117.694 119.950 0.062 0.000 2.544 55 F HA -0.575 3.998 4.527 0.076 0.000 0.702 55 F C -1.738 174.101 175.800 0.065 0.000 0.487 55 F CA 2.741 60.781 58.000 0.066 0.000 0.774 55 F CB -0.874 38.160 39.000 0.057 0.000 1.639 55 F HN 0.153 8.500 8.300 0.207 0.077 0.268 56 T N -8.500 106.201 114.554 0.244 0.000 3.262 56 T HA 0.123 4.491 4.350 0.031 0.000 0.300 56 T C -1.174 173.688 174.700 0.270 0.000 0.959 56 T CA -0.427 61.773 62.100 0.168 0.000 0.936 56 T CB 1.585 70.584 68.868 0.217 0.000 1.169 56 T HN -0.108 8.271 8.240 0.349 0.070 0.532 57 S N 0.425 116.272 115.700 0.246 0.000 2.569 57 S HA 0.741 5.583 4.470 0.359 -0.156 0.280 57 S C -2.670 172.058 174.600 0.213 0.000 1.111 57 S CA -1.825 56.528 58.200 0.256 0.000 0.887 57 S CB 2.218 65.521 63.200 0.173 0.000 1.095 57 S HN -0.555 7.763 8.310 0.213 0.119 0.476 58 L N 4.378 125.733 121.223 0.220 0.000 2.294 58 L HA 0.436 4.872 4.340 0.160 0.000 0.283 58 L C -1.127 175.811 176.870 0.113 0.000 1.015 58 L CA -1.173 53.774 54.840 0.180 0.000 0.831 58 L CB 2.930 45.126 42.059 0.228 0.000 1.217 58 L HN 1.102 9.340 8.230 0.228 0.128 0.420 59 T N 8.574 123.188 114.554 0.099 0.000 2.794 59 T HA 0.130 4.424 4.350 -0.095 0.000 0.304 59 T C -1.171 173.536 174.700 0.012 0.000 0.973 59 T CA 0.691 62.793 62.100 0.004 0.000 0.972 59 T CB -0.518 68.410 68.868 0.100 0.000 0.952 59 T HN 0.903 9.221 8.240 0.130 0.000 0.509 60 V N 7.998 127.846 119.914 -0.110 0.000 2.334 60 V HA 0.225 4.614 4.120 0.266 -0.109 0.281 60 V C -1.950 174.006 176.094 -0.229 0.000 1.016 60 V CA -0.791 61.558 62.300 0.083 0.000 0.832 60 V CB 1.132 33.133 31.823 0.298 0.000 0.999 60 V HN 1.003 8.982 8.190 -0.184 0.100 0.439 61 F N 6.892 126.813 119.950 -0.049 0.000 2.458 61 F HA 0.272 4.465 4.527 -0.557 0.000 0.330 61 F C -0.827 174.889 175.800 -0.139 0.000 1.082 61 F CA -0.647 57.182 58.000 -0.284 0.000 0.995 61 F CB 2.419 41.307 39.000 -0.187 0.000 1.170 61 F HN 0.942 9.382 8.300 0.423 0.113 0.478 62 Y N -3.470 117.000 120.300 0.283 0.000 2.779 62 Y HA 0.302 5.136 4.550 0.212 -0.156 0.340 62 Y C -2.665 173.366 175.900 0.219 0.000 1.252 62 Y CA -1.725 56.550 58.100 0.291 0.000 1.072 62 Y CB 1.581 40.362 38.460 0.535 0.000 1.343 62 Y HN 0.019 8.111 8.280 -0.313 0.000 0.450 63 D N 1.099 121.808 120.400 0.516 0.000 2.317 63 D HA 0.383 5.214 4.640 0.318 0.000 0.234 63 D C 0.668 177.184 176.300 0.360 0.000 1.112 63 D CA -1.137 53.099 54.000 0.392 0.000 0.840 63 D CB 2.159 43.198 40.800 0.398 0.000 1.078 63 D HN 0.548 9.147 8.370 0.578 0.118 0.486 64 M N 6.591 126.373 119.600 0.303 0.000 2.374 64 M HA -0.200 4.285 4.480 0.008 0.000 0.264 64 M C 1.207 177.633 176.300 0.211 0.000 1.067 64 M CA 1.756 57.133 55.300 0.128 0.000 1.103 64 M CB -1.421 31.226 32.600 0.078 0.000 1.402 64 M HN 0.552 9.022 8.290 0.300 0.000 0.444 65 Y N 1.251 121.707 120.300 0.260 0.000 2.274 65 Y HA -0.413 4.388 4.550 0.417 0.000 0.290 65 Y C 1.506 177.543 175.900 0.229 0.000 1.145 65 Y CA 3.756 62.028 58.100 0.286 0.000 1.203 65 Y CB -0.217 38.358 38.460 0.191 0.000 0.984 65 Y HN 0.022 8.856 8.280 0.490 -0.260 0.533 66 E N -1.944 118.017 120.200 -0.398 0.000 2.340 66 E HA -0.077 3.748 4.350 -0.875 0.000 0.194 66 E C 1.784 178.322 176.600 -0.103 0.000 0.996 66 E CA 1.417 57.530 56.400 -0.477 0.000 0.869 66 E CB 0.122 29.733 29.700 -0.147 0.000 0.835 66 E HN -0.517 7.816 8.360 0.013 0.034 0.493 67 V N -0.040 119.788 119.914 -0.142 0.000 2.535 67 V HA -0.092 3.898 4.120 -0.218 0.000 0.246 67 V C 1.498 177.522 176.094 -0.117 0.000 1.045 67 V CA 2.442 64.603 62.300 -0.231 0.000 1.058 67 V CB -0.650 30.897 31.823 -0.460 0.000 0.689 67 V HN -0.823 7.156 8.190 -0.122 0.138 0.461 68 Y N 0.148 120.420 120.300 -0.046 0.000 2.256 68 Y HA -0.392 4.148 4.550 -0.018 0.000 0.288 68 Y C 1.988 177.858 175.900 -0.050 0.000 1.155 68 Y CA 3.220 61.305 58.100 -0.026 0.000 1.203 68 Y CB -0.857 37.607 38.460 0.007 0.000 0.980 68 Y HN 0.376 8.478 8.280 -0.115 0.110 0.530 69 K N -2.096 118.328 120.400 0.041 0.000 2.209 69 K HA -0.214 4.069 4.320 -0.061 0.000 0.204 69 K C 0.577 177.090 176.600 -0.143 0.000 1.048 69 K CA 2.101 58.334 56.287 -0.090 0.000 0.940 69 K CB -0.115 32.245 32.500 -0.234 0.000 0.729 69 K HN -0.324 7.800 8.250 -0.005 0.123 0.451 70 H N -2.607 116.407 119.070 -0.093 0.000 2.276 70 H HA -0.008 4.505 4.556 -0.072 0.000 0.324 70 H C 0.301 175.589 175.328 -0.067 0.000 1.093 70 H CA 1.094 57.087 56.048 -0.093 0.000 1.539 70 H CB 1.213 30.888 29.762 -0.145 0.000 1.479 70 H HN -0.586 7.616 8.280 0.150 0.168 0.582 71 L N -1.334 119.928 121.223 0.065 0.000 3.995 71 L HA -0.264 4.046 4.340 -0.049 0.000 0.513 71 L C -2.644 174.233 176.870 0.011 0.000 1.147 71 L CA -0.121 54.727 54.840 0.013 0.000 0.703 71 L CB -2.235 39.876 42.059 0.086 0.000 1.306 71 L HN -0.072 8.187 8.230 0.049 0.000 0.779 72 P HA 0.001 4.420 4.420 -0.001 0.000 0.268 72 P C -0.885 176.405 177.300 -0.016 0.000 1.208 72 P CA -0.514 62.579 63.100 -0.011 0.000 0.777 72 P CB 0.697 32.384 31.700 -0.022 0.000 0.875 73 Q N 1.748 121.542 119.800 -0.010 0.000 2.325 73 Q HA -0.326 4.012 4.340 -0.004 0.000 0.256 73 Q C 0.683 176.673 176.000 -0.016 0.000 1.142 73 Q CA 1.534 57.332 55.803 -0.009 0.000 0.902 73 Q CB -1.415 27.320 28.738 -0.005 0.000 1.350 73 Q HN 0.349 8.614 8.270 -0.009 0.000 0.449 74 G N 2.222 111.011 108.800 -0.019 0.000 3.006 74 G HA2 -0.253 3.695 3.960 -0.020 0.000 0.195 74 G HA3 -0.253 3.689 3.960 -0.029 0.000 0.195 74 G C -0.822 174.053 174.900 -0.042 0.000 1.034 74 G CA -0.093 44.991 45.100 -0.027 0.000 0.807 74 G HN 0.077 8.358 8.290 -0.015 0.000 0.469 75 I N 3.363 123.900 120.570 -0.055 0.000 2.421 75 I HA 0.108 4.440 4.170 -0.111 -0.228 0.291 75 I C -0.283 175.802 176.117 -0.054 0.000 1.089 75 I CA -1.212 60.036 61.300 -0.086 0.000 1.354 75 I CB -1.723 36.209 38.000 -0.113 0.000 1.413 75 I HN -0.011 8.005 8.210 -0.047 0.167 0.513 76 S N 8.140 123.810 115.700 -0.049 0.000 2.556 76 S HA 0.133 4.611 4.470 0.013 0.000 0.216 76 S C -0.589 174.022 174.600 0.017 0.000 0.970 76 S CA 0.288 58.486 58.200 -0.002 0.000 0.912 76 S CB 1.219 64.424 63.200 0.008 0.000 0.790 76 S HN 0.839 9.508 8.310 -0.074 -0.404 0.504 77 S N 0.517 116.193 115.700 -0.039 0.000 2.575 77 S HA 0.370 4.879 4.470 0.066 0.000 0.278 77 S C -2.274 172.251 174.600 -0.125 0.000 1.139 77 S CA -1.698 56.499 58.200 -0.004 0.000 0.954 77 S CB 2.242 65.502 63.200 0.099 0.000 1.054 77 S HN -0.915 7.368 8.310 -0.104 -0.035 0.483 78 P HA -0.272 3.878 4.420 -0.449 0.000 0.214 78 P C 0.769 177.933 177.300 -0.226 0.000 1.169 78 P CA 2.385 65.293 63.100 -0.320 0.000 0.908 78 P CB 0.265 31.713 31.700 -0.419 0.000 0.791 79 F N -5.124 114.750 119.950 -0.126 0.000 2.250 79 F HA -0.218 4.255 4.527 -0.091 0.000 0.301 79 F C 1.333 177.051 175.800 -0.136 0.000 1.077 79 F CA 1.502 59.471 58.000 -0.051 0.000 1.348 79 F CB -0.964 38.091 39.000 0.092 0.000 1.040 79 F HN 0.027 8.518 8.300 0.318 0.000 0.509 80 E N -0.926 118.601 120.200 -1.121 0.000 2.208 80 E HA -0.367 3.196 4.350 -1.311 0.000 0.193 80 E C 1.573 177.853 176.600 -0.534 0.000 0.988 80 E CA 2.137 57.916 56.400 -1.037 0.000 0.828 80 E CB -0.317 28.913 29.700 -0.783 0.000 0.763 80 E HN -0.472 7.272 8.360 -0.764 0.158 0.478 81 S N -0.659 114.773 115.700 -0.446 0.000 2.395 81 S HA -0.133 4.158 4.470 -0.297 0.000 0.225 81 S C 1.976 176.298 174.600 -0.464 0.000 1.027 81 S CA 2.522 60.497 58.200 -0.375 0.000 0.965 81 S CB 0.010 63.013 63.200 -0.327 0.000 0.812 81 S HN -0.461 7.429 8.310 -0.448 0.150 0.482 82 V N 2.337 121.901 119.914 -0.583 0.000 2.490 82 V HA -0.467 3.102 4.120 -0.919 0.000 0.250 82 V C 1.730 177.596 176.094 -0.379 0.000 1.061 82 V CA 3.717 65.588 62.300 -0.715 0.000 1.064 82 V CB -0.598 30.618 31.823 -1.012 0.000 0.670 82 V HN -0.636 7.128 8.190 -0.570 0.084 0.461 83 K N -1.123 119.108 120.400 -0.282 0.000 2.113 83 K HA -0.327 3.966 4.320 -0.046 0.000 0.208 83 K C 2.472 179.006 176.600 -0.110 0.000 1.047 83 K CA 3.563 59.766 56.287 -0.139 0.000 0.928 83 K CB -0.545 31.854 32.500 -0.169 0.000 0.716 83 K HN -0.442 7.567 8.250 -0.364 0.023 0.446 84 R N -2.719 117.682 120.500 -0.164 0.000 2.090 84 R HA -0.191 4.105 4.340 -0.073 0.000 0.228 84 R C 2.264 178.510 176.300 -0.089 0.000 1.110 84 R CA 2.152 58.184 56.100 -0.115 0.000 0.973 84 R CB -0.878 29.343 30.300 -0.132 0.000 0.869 84 R HN -0.548 7.453 8.270 -0.235 0.128 0.440 85 D N -0.905 119.408 120.400 -0.146 0.000 2.144 85 D HA -0.173 4.443 4.640 -0.041 0.000 0.199 85 D C 1.868 178.210 176.300 0.070 0.000 0.984 85 D CA 3.797 57.763 54.000 -0.057 0.000 0.834 85 D CB 0.382 41.102 40.800 -0.133 0.000 0.955 85 D HN -0.734 7.401 8.370 -0.250 0.085 0.465 86 V N -3.764 116.194 119.914 0.072 0.000 2.599 86 V HA -0.156 4.051 4.120 0.146 0.000 0.245 86 V C 1.472 177.596 176.094 0.049 0.000 1.046 86 V CA 3.004 65.371 62.300 0.113 0.000 1.065 86 V CB -0.544 31.374 31.823 0.158 0.000 0.703 86 V HN -0.102 8.077 8.190 0.002 0.013 0.464 87 E N 2.049 122.259 120.200 0.017 0.000 2.065 87 E HA -0.466 3.874 4.350 -0.016 0.000 0.201 87 E C 2.394 178.992 176.600 -0.003 0.000 1.016 87 E CA 4.205 60.605 56.400 -0.001 0.000 0.818 87 E CB -0.297 29.405 29.700 0.004 0.000 0.749 87 E HN 0.489 8.734 8.360 0.006 0.119 0.453 88 E N -3.486 116.721 120.200 0.011 0.000 2.209 88 E HA -0.297 4.060 4.350 0.011 0.000 0.196 88 E C 1.963 178.588 176.600 0.042 0.000 0.993 88 E CA 2.408 58.820 56.400 0.020 0.000 0.819 88 E CB -0.541 29.173 29.700 0.023 0.000 0.745 88 E HN -0.230 8.135 8.360 0.008 0.000 0.477 89 R N -2.506 118.036 120.500 0.070 0.000 2.075 89 R HA -0.092 4.378 4.340 0.216 0.000 0.220 89 R C 1.115 177.395 176.300 -0.033 0.000 1.118 89 R CA 1.114 57.313 56.100 0.164 0.000 0.986 89 R CB 0.283 30.770 30.300 0.311 0.000 0.884 89 R HN -0.621 7.544 8.270 0.061 0.142 0.439 90 L N -2.237 118.922 121.223 -0.107 0.000 1.988 90 L HA -0.323 3.786 4.340 -0.385 0.000 0.207 90 L C 1.969 178.716 176.870 -0.206 0.000 1.071 90 L CA 2.717 57.425 54.840 -0.220 0.000 0.744 90 L CB -0.305 41.674 42.059 -0.135 0.000 0.893 90 L HN 0.196 8.231 8.230 -0.032 0.176 0.433 91 A N -0.943 121.794 122.820 -0.138 0.000 1.940 91 A HA -0.419 3.840 4.320 -0.163 -0.037 0.221 91 A C 2.488 179.972 177.584 -0.166 0.000 1.190 91 A CA 3.182 55.139 52.037 -0.134 0.000 0.647 91 A CB -0.962 18.003 19.000 -0.057 0.000 0.821 91 A HN 0.587 8.558 8.150 -0.096 0.122 0.457 92 E N -4.433 115.696 120.200 -0.119 0.000 2.463 92 E HA -0.220 4.078 4.350 -0.088 0.000 0.201 92 E C 1.408 177.923 176.600 -0.142 0.000 1.045 92 E CA 1.896 58.237 56.400 -0.097 0.000 0.872 92 E CB -0.722 28.964 29.700 -0.024 0.000 0.797 92 E HN 0.178 8.457 8.360 -0.091 0.026 0.538 93 I N -8.614 111.834 120.570 -0.205 0.000 3.462 93 I HA 0.091 4.167 4.170 -0.157 0.000 0.290 93 I C -0.257 175.717 176.117 -0.238 0.000 1.236 93 I CA 0.344 61.517 61.300 -0.212 0.000 1.418 93 I CB 0.863 38.696 38.000 -0.279 0.000 1.102 93 I HN -0.119 7.760 8.210 -0.224 0.197 0.441 94 A N -1.443 121.185 122.820 -0.320 0.000 2.511 94 A HA 0.030 4.038 4.320 -0.520 0.000 0.201 94 A C 0.073 177.362 177.584 -0.491 0.000 1.628 94 A CA 1.090 52.886 52.037 -0.401 0.000 1.578 94 A CB 0.284 19.166 19.000 -0.197 0.000 1.443 94 A HN -0.242 7.611 8.150 -0.312 0.110 0.514 95 E N 1.507 121.556 120.200 -0.252 0.000 2.463 95 E HA -0.313 4.069 4.350 0.054 0.000 0.201 95 E C 0.551 177.121 176.600 -0.049 0.000 1.045 95 E CA 1.763 58.114 56.400 -0.081 0.000 0.872 95 E CB -1.272 28.283 29.700 -0.241 0.000 0.797 95 E HN 0.382 8.601 8.360 -0.234 0.000 0.538 96 D N -0.396 119.885 120.400 -0.198 0.000 2.265 96 D HA -0.246 4.396 4.640 0.005 0.000 0.208 96 D C 1.269 177.636 176.300 0.112 0.000 0.977 96 D CA 2.422 56.382 54.000 -0.066 0.000 0.871 96 D CB -0.472 40.280 40.800 -0.081 0.000 0.925 96 D HN 0.158 8.201 8.370 -0.318 0.136 0.485 97 Y N -1.992 118.343 120.300 0.059 0.000 2.516 97 Y HA -0.027 4.545 4.550 0.038 0.000 0.291 97 Y C 0.884 176.821 175.900 0.063 0.000 1.131 97 Y CA 0.251 58.382 58.100 0.052 0.000 1.281 97 Y CB -0.501 37.987 38.460 0.046 0.000 1.013 97 Y HN -0.345 7.683 8.280 -0.355 0.040 0.554 98 E N -2.286 118.044 120.200 0.217 0.000 2.101 98 E HA 0.040 4.466 4.350 0.126 0.000 0.194 98 E C -0.252 176.417 176.600 0.116 0.000 0.950 98 E CA 0.297 56.792 56.400 0.159 0.000 0.917 98 E CB 2.174 31.992 29.700 0.195 0.000 0.963 98 E HN -0.305 7.962 8.360 0.186 0.205 0.476 99 V N -2.031 117.982 119.914 0.166 0.000 3.497 99 V HA -0.398 3.973 4.120 0.179 -0.144 0.484 99 V C 0.133 176.251 176.094 0.039 0.000 0.682 99 V CA 0.941 63.315 62.300 0.122 0.000 2.014 99 V CB -1.488 30.378 31.823 0.072 0.000 2.451 99 V HN 0.192 8.543 8.190 0.267 0.000 0.502 100 N N 4.301 123.023 118.700 0.037 0.000 2.515 100 N HA -0.215 4.423 4.740 -0.170 0.000 0.185 100 N C 0.194 175.671 175.510 -0.055 0.000 1.109 100 N CA 0.451 53.447 53.050 -0.090 0.000 0.903 100 N CB 0.780 39.198 38.487 -0.116 0.000 0.969 100 N HN 0.104 8.712 8.380 0.177 -0.122 0.450 101 R N 0.000 120.484 120.500 -0.026 0.000 2.786 101 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 101 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 101 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 101 R HN 0.000 8.190 8.270 0.003 0.082 0.535