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 2b7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSGKNPVMIL NELRPGLKYD FLSESGESHA KSFVMSVVVD GQFFEGSGRN DATA SEQUENCE KKLAKARAAQ SALATVFNLH L 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 P HA 0.000 4.437 4.420 0.028 0.000 0.000 1 P C 0.000 177.311 177.300 0.018 0.000 0.000 1 P CA 0.000 63.110 63.100 0.016 0.000 0.000 1 P CB 0.000 31.704 31.700 0.006 0.000 0.000 2 S N -0.493 115.221 115.700 0.023 0.000 2.565 2 S HA 0.186 4.662 4.470 0.010 0.000 0.269 2 S C 0.825 175.433 174.600 0.014 0.000 1.153 2 S CA -0.076 58.133 58.200 0.016 0.000 0.835 2 S CB 1.554 64.764 63.200 0.017 0.000 1.122 2 S HN 0.075 8.403 8.310 0.030 0.000 0.462 3 G N 3.798 112.602 108.800 0.007 0.000 2.779 3 G HA2 -0.294 3.666 3.960 0.000 0.000 0.230 3 G HA3 -0.294 3.668 3.960 0.004 0.000 0.230 3 G C -0.992 173.909 174.900 0.002 0.000 1.243 3 G CA 1.096 46.198 45.100 0.003 0.000 0.769 3 G HN 0.504 8.797 8.290 0.005 0.000 0.516 4 K N -1.031 119.373 120.400 0.005 0.000 2.469 4 K HA 0.188 4.506 4.320 -0.003 0.000 0.268 4 K C -2.237 174.363 176.600 0.001 0.000 1.027 4 K CA -1.577 54.711 56.287 0.002 0.000 0.893 4 K CB 2.149 34.651 32.500 0.004 0.000 1.460 4 K HN -0.238 7.915 8.250 0.011 0.104 0.449 5 N N 1.454 120.150 118.700 -0.007 0.000 2.356 5 N HA -0.135 4.598 4.740 -0.011 0.000 0.252 5 N C -0.377 175.130 175.510 -0.006 0.000 1.241 5 N CA -0.527 52.516 53.050 -0.012 0.000 0.861 5 N CB 0.876 39.349 38.487 -0.024 0.000 1.075 5 N HN 0.078 8.451 8.380 -0.011 0.000 0.461 6 P HA -0.111 4.320 4.420 0.019 0.000 0.220 6 P C 1.042 178.343 177.300 0.001 0.000 1.148 6 P CA 1.899 64.999 63.100 0.001 0.000 0.803 6 P CB 0.568 32.259 31.700 -0.016 0.000 0.782 7 V N -0.380 119.525 119.914 -0.016 0.000 2.255 7 V HA -0.454 3.661 4.120 -0.008 0.000 0.247 7 V C 1.858 177.949 176.094 -0.004 0.000 1.051 7 V CA 4.733 67.020 62.300 -0.022 0.000 1.018 7 V CB -1.016 30.767 31.823 -0.066 0.000 0.641 7 V HN 0.200 8.648 8.190 -0.025 -0.273 0.445 8 M N -0.313 119.281 119.600 -0.010 0.000 2.108 8 M HA -0.363 4.112 4.480 -0.008 0.000 0.261 8 M C 2.286 178.603 176.300 0.029 0.000 1.066 8 M CA 3.139 58.440 55.300 0.001 0.000 1.107 8 M CB -0.756 31.839 32.600 -0.008 0.000 1.356 8 M HN -0.764 7.515 8.290 -0.019 0.000 0.406 9 I N -0.624 119.972 120.570 0.043 0.000 2.099 9 I HA -0.448 3.955 4.170 0.063 -0.194 0.239 9 I C 2.177 178.360 176.117 0.111 0.000 1.066 9 I CA 3.499 64.846 61.300 0.078 0.000 1.324 9 I CB -0.628 37.435 38.000 0.105 0.000 1.037 9 I HN -0.620 7.610 8.210 0.034 0.000 0.401 10 L N -0.506 120.782 121.223 0.107 0.000 2.079 10 L HA -0.429 4.002 4.340 0.151 0.000 0.210 10 L C 1.429 178.388 176.870 0.148 0.000 1.081 10 L CA 3.289 58.202 54.840 0.121 0.000 0.752 10 L CB -1.322 40.780 42.059 0.072 0.000 0.896 10 L HN -0.065 8.211 8.230 0.076 0.000 0.433 11 N N -0.020 118.759 118.700 0.131 0.000 2.013 11 N HA -0.434 4.418 4.740 0.187 0.000 0.195 11 N C 2.018 177.583 175.510 0.091 0.000 1.051 11 N CA 3.285 56.406 53.050 0.118 0.000 0.851 11 N CB 0.167 38.682 38.487 0.046 0.000 1.044 11 N HN 0.178 8.598 8.380 0.093 0.016 0.422 12 E N 0.110 120.349 120.200 0.066 0.000 2.023 12 E HA -0.376 3.999 4.350 0.042 0.000 0.196 12 E C 2.559 179.193 176.600 0.057 0.000 1.003 12 E CA 2.690 59.120 56.400 0.050 0.000 0.809 12 E CB -0.191 29.528 29.700 0.033 0.000 0.755 12 E HN -0.081 8.206 8.360 0.060 0.108 0.449 13 L N -1.662 119.607 121.223 0.076 0.000 2.187 13 L HA -0.317 4.054 4.340 0.051 0.000 0.213 13 L C 0.357 177.281 176.870 0.089 0.000 1.100 13 L CA 1.266 56.158 54.840 0.086 0.000 0.765 13 L CB -0.309 41.837 42.059 0.145 0.000 0.904 13 L HN 0.258 8.542 8.230 0.090 0.000 0.437 14 R N -2.047 118.509 120.500 0.092 0.000 2.897 14 R HA -0.264 4.164 4.340 0.067 -0.048 0.149 14 R C -1.358 174.972 176.300 0.050 0.000 0.362 14 R CA -1.086 55.058 56.100 0.073 0.000 0.555 14 R CB -2.935 27.417 30.300 0.087 0.000 1.533 14 R HN -0.615 7.593 8.270 0.106 0.125 0.507 15 P HA -0.124 4.330 4.420 0.058 0.000 0.218 15 P C 0.068 177.389 177.300 0.035 0.000 1.148 15 P CA 1.093 64.227 63.100 0.056 0.000 0.822 15 P CB 0.442 32.190 31.700 0.080 0.000 0.784 16 G N -4.189 104.621 108.800 0.016 0.000 4.990 16 G HA2 -0.036 3.931 3.960 0.011 0.000 0.221 16 G HA3 -0.036 3.933 3.960 0.015 0.000 0.221 16 G C -1.576 173.313 174.900 -0.018 0.000 0.986 16 G CA -0.079 45.026 45.100 0.007 0.000 1.002 16 G HN -0.108 8.186 8.290 0.005 0.000 0.531 17 L N -3.186 118.000 121.223 -0.062 0.000 2.387 17 L HA 0.627 5.049 4.340 -0.086 -0.133 0.266 17 L C -0.602 176.142 176.870 -0.210 0.000 1.059 17 L CA -1.450 53.304 54.840 -0.143 0.000 0.801 17 L CB 1.162 43.092 42.059 -0.216 0.000 1.223 17 L HN -0.960 7.236 8.230 -0.055 0.000 0.456 18 K N -1.807 118.447 120.400 -0.242 0.000 2.464 18 K HA 0.450 4.650 4.320 -0.200 0.000 0.253 18 K C -1.582 174.879 176.600 -0.233 0.000 0.933 18 K CA -1.416 54.756 56.287 -0.191 0.000 0.801 18 K CB 2.421 34.910 32.500 -0.017 0.000 1.271 18 K HN 0.271 8.403 8.250 -0.197 0.000 0.430 19 Y N 1.033 121.379 120.300 0.077 0.000 2.342 19 Y HA 0.677 5.473 4.550 0.085 -0.195 0.334 19 Y C 0.206 176.174 175.900 0.112 0.000 1.067 19 Y CA -1.374 56.778 58.100 0.086 0.000 1.128 19 Y CB 1.966 40.466 38.460 0.068 0.000 1.200 19 Y HN 0.202 8.593 8.280 0.184 0.000 0.464 20 D N 3.322 123.892 120.400 0.284 0.000 2.168 20 D HA 0.210 4.986 4.640 0.227 0.000 0.246 20 D C -1.680 174.801 176.300 0.301 0.000 1.050 20 D CA -0.536 53.611 54.000 0.245 0.000 0.857 20 D CB 2.716 43.634 40.800 0.197 0.000 1.169 20 D HN 0.734 9.154 8.370 0.272 0.113 0.453 21 F N 4.488 124.507 119.950 0.114 0.000 2.385 21 F HA 0.442 5.031 4.527 0.104 0.000 0.360 21 F C -1.679 174.178 175.800 0.094 0.000 1.122 21 F CA -2.160 55.900 58.000 0.100 0.000 1.090 21 F CB 1.107 40.156 39.000 0.082 0.000 1.150 21 F HN 0.247 8.730 8.300 0.304 0.000 0.472 22 L N 8.197 129.313 121.223 -0.178 0.000 2.365 22 L HA 0.371 4.503 4.340 -0.348 0.000 0.273 22 L C -1.121 175.571 176.870 -0.297 0.000 1.000 22 L CA -1.078 53.609 54.840 -0.255 0.000 0.819 22 L CB 3.494 45.534 42.059 -0.032 0.000 1.284 22 L HN 0.821 9.179 8.230 0.213 0.000 0.418 23 S N 2.206 117.688 115.700 -0.364 0.000 2.632 23 S HA -0.044 4.329 4.470 -0.161 0.000 0.271 23 S C -0.661 173.846 174.600 -0.155 0.000 1.260 23 S CA 1.059 59.117 58.200 -0.238 0.000 1.010 23 S CB 0.406 63.424 63.200 -0.303 0.000 0.965 23 S HN 0.271 8.362 8.310 -0.365 0.000 0.534 24 E N 1.185 121.295 120.200 -0.150 0.000 6.476 24 E HA -0.170 4.094 4.350 -0.143 0.000 0.192 24 E C -1.674 174.893 176.600 -0.056 0.000 1.038 24 E CA 0.650 56.981 56.400 -0.115 0.000 1.477 24 E CB -2.741 26.895 29.700 -0.106 0.000 0.945 24 E HN 0.098 8.334 8.360 -0.206 0.000 0.332 25 S N 0.455 116.130 115.700 -0.042 0.000 2.701 25 S HA 0.134 4.593 4.470 -0.018 0.000 0.242 25 S C 0.483 175.065 174.600 -0.031 0.000 1.025 25 S CA -0.529 57.660 58.200 -0.018 0.000 1.016 25 S CB 0.764 63.974 63.200 0.016 0.000 0.977 25 S HN 0.042 8.316 8.310 -0.059 0.000 0.546 26 G N 2.437 111.197 108.800 -0.066 0.000 2.591 26 G HA2 -0.403 3.483 3.960 -0.124 0.000 0.278 26 G HA3 -0.403 3.500 3.960 -0.096 0.000 0.278 26 G C -1.210 173.663 174.900 -0.046 0.000 1.293 26 G CA 0.345 45.393 45.100 -0.087 0.000 0.930 26 G HN -0.369 7.867 8.290 -0.091 0.000 0.562 27 E N 0.697 120.869 120.200 -0.047 0.000 2.442 27 E HA -0.167 4.106 4.350 -0.128 0.000 0.260 27 E C 0.665 177.097 176.600 -0.281 0.000 1.148 27 E CA 0.060 56.384 56.400 -0.126 0.000 0.976 27 E CB 0.388 30.080 29.700 -0.013 0.000 0.967 27 E HN 0.197 8.554 8.360 -0.005 0.000 0.454 28 S N 0.999 116.356 115.700 -0.573 0.000 2.803 28 S HA -0.123 4.154 4.470 -0.322 0.000 0.226 28 S C -0.547 173.715 174.600 -0.564 0.000 0.962 28 S CA 0.983 58.836 58.200 -0.577 0.000 0.968 28 S CB -0.262 62.632 63.200 -0.510 0.000 0.786 28 S HN 0.507 8.467 8.310 -0.584 0.000 0.527 29 H N -1.217 117.851 119.070 -0.004 0.000 2.916 29 H HA 0.164 4.722 4.556 0.004 0.000 0.229 29 H C -0.288 175.050 175.328 0.018 0.000 0.917 29 H CA 0.255 56.307 56.048 0.006 0.000 1.048 29 H CB 1.401 31.167 29.762 0.007 0.000 1.417 29 H HN -0.259 7.716 8.280 -0.299 0.125 0.445 30 A N -3.308 119.576 122.820 0.107 0.000 2.548 30 A HA 0.190 4.565 4.320 0.092 0.000 0.236 30 A C -1.440 176.195 177.584 0.084 0.000 1.246 30 A CA -0.128 51.963 52.037 0.090 0.000 0.993 30 A CB 2.139 21.194 19.000 0.092 0.000 1.209 30 A HN -0.232 8.244 8.150 0.087 -0.273 0.570 31 K N -2.163 118.256 120.400 0.032 0.000 6.995 31 K HA -0.360 4.055 4.320 -0.089 -0.148 0.597 31 K C -2.433 174.197 176.600 0.050 0.000 2.558 31 K CA 0.668 56.945 56.287 -0.015 0.000 2.005 31 K CB -0.411 32.071 32.500 -0.031 0.000 2.517 31 K HN -0.383 8.035 8.250 0.003 -0.167 0.266 32 S N 1.405 117.095 115.700 -0.018 0.000 2.521 32 S HA 0.468 5.238 4.470 0.248 -0.150 0.295 32 S C -1.360 173.241 174.600 0.002 0.000 1.098 32 S CA -0.568 57.684 58.200 0.087 0.000 0.999 32 S CB 2.556 65.798 63.200 0.069 0.000 1.034 32 S HN 0.090 8.329 8.310 -0.117 0.000 0.483 33 F N 3.377 123.375 119.950 0.080 0.000 2.421 33 F HA 0.202 4.822 4.527 0.154 0.000 0.337 33 F C -1.351 174.532 175.800 0.139 0.000 1.105 33 F CA -0.775 57.319 58.000 0.157 0.000 1.049 33 F CB 1.986 41.122 39.000 0.225 0.000 1.139 33 F HN 0.950 9.466 8.300 0.546 0.112 0.479 34 V N 2.248 122.351 119.914 0.316 0.000 2.495 34 V HA 0.641 5.057 4.120 0.169 -0.194 0.298 34 V C -1.451 174.791 176.094 0.246 0.000 1.031 34 V CA -1.238 61.181 62.300 0.199 0.000 0.871 34 V CB 3.027 34.911 31.823 0.101 0.000 0.988 34 V HN 1.089 9.351 8.190 0.297 0.107 0.432 35 M N 7.760 127.471 119.600 0.186 0.000 2.181 35 M HA 0.669 5.480 4.480 0.257 -0.176 0.323 35 M C -1.411 174.956 176.300 0.113 0.000 1.004 35 M CA -2.319 53.094 55.300 0.189 0.000 0.941 35 M CB 2.682 35.375 32.600 0.155 0.000 1.579 35 M HN 0.999 9.265 8.290 0.141 0.109 0.427 36 S N 5.179 120.951 115.700 0.121 0.000 2.489 36 S HA 0.869 5.445 4.470 -0.145 -0.192 0.291 36 S C -1.179 173.458 174.600 0.062 0.000 1.151 36 S CA -1.715 56.486 58.200 0.001 0.000 1.082 36 S CB 2.097 65.329 63.200 0.054 0.000 1.019 36 S HN 0.732 9.155 8.310 0.189 0.000 0.492 37 V N 1.984 121.877 119.914 -0.034 0.000 2.604 37 V HA 1.021 5.343 4.120 -0.018 -0.213 0.305 37 V C -1.715 174.418 176.094 0.065 0.000 1.043 37 V CA -3.174 59.125 62.300 -0.002 0.000 0.888 37 V CB 2.390 34.184 31.823 -0.047 0.000 0.995 37 V HN 0.719 8.786 8.190 -0.203 0.000 0.429 38 V N 5.783 125.753 119.914 0.092 0.000 2.394 38 V HA 0.762 5.205 4.120 0.199 -0.204 0.282 38 V C -1.144 174.986 176.094 0.060 0.000 1.031 38 V CA -1.088 61.295 62.300 0.139 0.000 0.881 38 V CB 0.630 32.537 31.823 0.139 0.000 0.982 38 V HN 0.465 8.661 8.190 0.011 0.000 0.451 39 V N 7.950 127.929 119.914 0.108 0.000 5.886 39 V HA 0.325 4.458 4.120 0.021 0.000 0.121 39 V C -0.184 175.956 176.094 0.076 0.000 1.034 39 V CA -0.424 61.922 62.300 0.076 0.000 1.307 39 V CB 1.881 33.754 31.823 0.083 0.000 2.430 39 V HN 0.629 8.917 8.190 0.164 0.000 0.319 40 D N 1.619 122.077 120.400 0.097 0.000 3.008 40 D HA -0.041 4.631 4.640 0.053 0.000 0.242 40 D C -0.245 176.088 176.300 0.054 0.000 1.222 40 D CA -0.342 53.700 54.000 0.069 0.000 0.883 40 D CB -1.484 39.360 40.800 0.074 0.000 1.110 40 D HN 0.054 8.504 8.370 0.133 0.000 0.455 41 G N -0.914 107.913 108.800 0.045 0.000 2.143 41 G HA2 -0.373 3.598 3.960 0.018 0.000 0.249 41 G HA3 -0.373 3.597 3.960 0.016 0.000 0.249 41 G C -0.646 174.263 174.900 0.016 0.000 0.981 41 G CA 0.186 45.301 45.100 0.024 0.000 0.665 41 G HN -0.222 7.998 8.290 0.050 0.100 0.528 42 Q N -1.451 118.371 119.800 0.036 0.000 2.348 42 Q HA 0.384 4.666 4.340 -0.096 0.000 0.271 42 Q C -1.839 174.108 176.000 -0.088 0.000 1.067 42 Q CA -1.865 53.911 55.803 -0.045 0.000 0.839 42 Q CB 2.288 31.065 28.738 0.064 0.000 1.354 42 Q HN -0.195 8.153 8.270 0.076 -0.032 0.447 43 F N 2.289 121.871 119.950 -0.612 0.000 2.547 43 F HA 0.954 5.547 4.527 -0.236 -0.207 0.316 43 F C -1.636 173.613 175.800 -0.920 0.000 1.121 43 F CA -1.901 55.796 58.000 -0.506 0.000 0.911 43 F CB 3.392 42.233 39.000 -0.264 0.000 1.179 43 F HN 0.117 8.123 8.300 -0.490 0.000 0.443 44 F N 4.714 124.222 119.950 -0.738 0.000 2.599 44 F HA 0.281 4.550 4.527 -0.430 0.000 0.311 44 F C -1.629 173.703 175.800 -0.779 0.000 1.076 44 F CA -1.247 56.400 58.000 -0.589 0.000 0.937 44 F CB 4.440 43.270 39.000 -0.282 0.000 1.282 44 F HN 0.655 8.536 8.300 -0.697 0.000 0.460 45 E N 0.001 120.036 120.200 -0.275 0.000 2.256 45 E HA 0.590 5.035 4.350 -0.158 -0.189 0.268 45 E C -0.704 175.882 176.600 -0.024 0.000 0.877 45 E CA -0.967 55.336 56.400 -0.160 0.000 0.757 45 E CB 3.904 33.540 29.700 -0.108 0.000 1.183 45 E HN 0.135 8.429 8.360 -0.111 0.000 0.418 46 G N 1.353 110.160 108.800 0.012 0.000 2.723 46 G HA2 0.472 4.447 3.960 0.025 0.000 0.295 46 G HA3 0.472 4.673 3.960 0.028 -0.225 0.295 46 G C -2.179 172.756 174.900 0.059 0.000 1.464 46 G CA -0.343 44.776 45.100 0.031 0.000 1.012 46 G HN 0.683 8.874 8.290 0.019 0.110 0.522 47 S N 5.088 120.823 115.700 0.057 0.000 2.448 47 S HA 0.633 5.324 4.470 0.106 -0.157 0.320 47 S C -0.442 174.208 174.600 0.083 0.000 1.071 47 S CA -1.713 56.534 58.200 0.078 0.000 1.113 47 S CB 1.203 64.438 63.200 0.058 0.000 0.972 47 S HN 0.307 8.643 8.310 0.043 0.000 0.465 48 G N 3.692 112.565 108.800 0.122 0.000 2.620 48 G HA2 0.495 4.503 3.960 0.080 0.000 0.301 48 G HA3 0.495 4.502 3.960 0.074 -0.002 0.301 48 G C -0.749 174.261 174.900 0.184 0.000 1.347 48 G CA -1.103 44.063 45.100 0.109 0.000 0.971 48 G HN 0.950 9.340 8.290 0.166 0.000 0.488 49 R N 1.014 121.599 120.500 0.141 0.000 2.226 49 R HA -0.284 4.448 4.340 0.279 -0.224 0.246 49 R C -0.365 176.012 176.300 0.128 0.000 1.161 49 R CA 2.469 58.679 56.100 0.184 0.000 0.997 49 R CB 0.185 30.543 30.300 0.098 0.000 0.870 49 R HN 0.383 8.707 8.270 0.091 0.000 0.465 50 N N -7.104 111.542 118.700 -0.090 0.000 3.106 50 N HA 0.031 4.146 4.740 -1.040 0.000 0.253 50 N C -0.363 174.976 175.510 -0.284 0.000 1.506 50 N CA -1.003 51.745 53.050 -0.504 0.000 0.876 50 N CB 1.436 39.574 38.487 -0.582 0.000 1.452 50 N HN -0.799 7.524 8.380 -0.023 0.044 0.542 51 K N 0.658 120.838 120.400 -0.367 0.000 2.127 51 K HA -0.415 3.820 4.320 -0.143 0.000 0.208 51 K C 1.078 177.571 176.600 -0.179 0.000 1.047 51 K CA 4.478 60.618 56.287 -0.245 0.000 0.927 51 K CB -0.207 32.077 32.500 -0.361 0.000 0.716 51 K HN 0.465 8.362 8.250 -0.588 0.000 0.450 52 K N -4.804 115.487 120.400 -0.181 0.000 2.442 52 K HA -0.230 4.018 4.320 -0.121 0.000 0.199 52 K C 0.640 177.190 176.600 -0.083 0.000 1.044 52 K CA 2.088 58.299 56.287 -0.126 0.000 0.941 52 K CB -1.465 30.963 32.500 -0.120 0.000 0.759 52 K HN 0.029 8.143 8.250 -0.228 0.000 0.472 53 L N -3.148 118.032 121.223 -0.070 0.000 2.713 53 L HA 0.266 4.588 4.340 -0.030 0.000 0.223 53 L C -0.215 176.651 176.870 -0.008 0.000 1.040 53 L CA 1.102 55.923 54.840 -0.031 0.000 0.894 53 L CB 1.347 43.395 42.059 -0.017 0.000 1.361 53 L HN -0.167 7.816 8.230 -0.093 0.192 0.490 54 A N 1.407 124.231 122.820 0.008 0.000 1.865 54 A HA -0.415 4.059 4.320 0.064 -0.116 0.217 54 A C 1.456 179.057 177.584 0.029 0.000 1.191 54 A CA 4.009 56.076 52.037 0.050 0.000 0.623 54 A CB -0.742 18.325 19.000 0.112 0.000 0.826 54 A HN 0.616 8.643 8.150 -0.011 0.116 0.444 55 K N -0.968 119.428 120.400 -0.007 0.000 2.063 55 K HA -0.388 3.952 4.320 0.033 0.000 0.208 55 K C 1.836 178.427 176.600 -0.015 0.000 1.048 55 K CA 3.317 59.595 56.287 -0.015 0.000 0.928 55 K CB -0.262 32.180 32.500 -0.095 0.000 0.713 55 K HN -0.147 7.968 8.250 -0.040 0.111 0.442 56 A N -0.966 121.837 122.820 -0.029 0.000 1.865 56 A HA -0.402 3.899 4.320 -0.032 0.000 0.217 56 A C 2.315 179.879 177.584 -0.033 0.000 1.191 56 A CA 3.222 55.241 52.037 -0.030 0.000 0.623 56 A CB -0.826 18.157 19.000 -0.029 0.000 0.826 56 A HN -0.274 7.768 8.150 -0.036 0.086 0.444 57 R N -1.974 118.514 120.500 -0.020 0.000 2.082 57 R HA -0.416 3.908 4.340 -0.027 0.000 0.234 57 R C 2.580 178.856 176.300 -0.039 0.000 1.136 57 R CA 3.102 59.190 56.100 -0.020 0.000 0.935 57 R CB -0.412 29.891 30.300 0.005 0.000 0.842 57 R HN 0.083 8.347 8.270 -0.010 0.000 0.430 58 A N -0.675 122.134 122.820 -0.019 0.000 1.865 58 A HA -0.352 3.956 4.320 -0.020 0.000 0.217 58 A C 1.842 179.357 177.584 -0.117 0.000 1.191 58 A CA 3.086 55.107 52.037 -0.027 0.000 0.623 58 A CB -0.725 18.298 19.000 0.038 0.000 0.826 58 A HN 0.073 8.225 8.150 0.004 0.000 0.444 59 A N -1.541 121.232 122.820 -0.078 0.000 1.869 59 A HA -0.529 3.708 4.320 -0.138 0.000 0.218 59 A C 2.103 179.550 177.584 -0.227 0.000 1.203 59 A CA 3.434 55.398 52.037 -0.123 0.000 0.638 59 A CB -0.941 18.032 19.000 -0.044 0.000 0.831 59 A HN 0.510 8.537 8.150 -0.019 0.112 0.450 60 Q N -1.478 118.220 119.800 -0.169 0.000 2.077 60 Q HA -0.465 3.769 4.340 -0.177 0.000 0.206 60 Q C 2.792 178.638 176.000 -0.256 0.000 0.989 60 Q CA 3.290 58.988 55.803 -0.176 0.000 0.853 60 Q CB -0.058 28.622 28.738 -0.097 0.000 0.907 60 Q HN 0.378 8.465 8.270 -0.111 0.116 0.418 61 S N 0.366 115.908 115.700 -0.264 0.000 2.351 61 S HA -0.450 3.898 4.470 -0.203 0.000 0.220 61 S C 1.688 175.811 174.600 -0.796 0.000 1.035 61 S CA 4.051 62.046 58.200 -0.340 0.000 1.031 61 S CB -0.467 62.644 63.200 -0.149 0.000 0.928 61 S HN -0.189 8.002 8.310 -0.198 0.000 0.433 62 A N 1.405 123.514 122.820 -1.186 0.000 1.851 62 A HA -0.307 2.535 4.320 -2.464 0.000 0.216 62 A C 1.919 178.981 177.584 -0.869 0.000 1.195 62 A CA 2.943 54.124 52.037 -1.427 0.000 0.622 62 A CB -0.687 17.767 19.000 -0.909 0.000 0.831 62 A HN -0.143 7.500 8.150 -0.846 0.000 0.444 63 L N -1.073 119.670 121.223 -0.800 0.000 1.991 63 L HA -0.516 2.633 4.340 -1.986 0.000 0.221 63 L C 2.622 178.900 176.870 -0.987 0.000 1.079 63 L CA 3.375 57.485 54.840 -1.216 0.000 0.778 63 L CB -1.366 40.230 42.059 -0.771 0.000 0.893 63 L HN 0.337 8.074 8.230 -0.642 0.108 0.437 64 A N -2.946 119.570 122.820 -0.506 0.000 1.859 64 A HA -0.421 3.806 4.320 -0.155 0.000 0.217 64 A C 2.314 179.783 177.584 -0.192 0.000 1.198 64 A CA 3.326 55.214 52.037 -0.250 0.000 0.629 64 A CB -0.874 18.032 19.000 -0.157 0.000 0.830 64 A HN 0.017 7.894 8.150 -0.455 0.000 0.446 65 T N 1.115 115.538 114.554 -0.218 0.000 2.545 65 T HA -0.390 3.951 4.350 -0.015 0.000 0.261 65 T C 2.266 176.923 174.700 -0.072 0.000 1.097 65 T CA 4.773 66.826 62.100 -0.077 0.000 1.189 65 T CB -0.139 68.783 68.868 0.090 0.000 0.863 65 T HN -0.401 7.645 8.240 -0.324 0.000 0.405 66 V N -0.384 119.448 119.914 -0.136 0.000 2.332 66 V HA -0.416 3.725 4.120 0.035 0.000 0.248 66 V C 1.815 178.006 176.094 0.162 0.000 1.055 66 V CA 3.741 66.034 62.300 -0.012 0.000 1.038 66 V CB -1.392 30.421 31.823 -0.015 0.000 0.651 66 V HN 0.325 8.340 8.190 -0.291 0.000 0.450 67 F N 0.454 120.393 119.950 -0.019 0.000 2.134 67 F HA -0.295 4.275 4.527 0.071 0.000 0.299 67 F C 1.984 177.811 175.800 0.046 0.000 1.097 67 F CA 1.258 59.279 58.000 0.036 0.000 1.264 67 F CB -2.039 36.980 39.000 0.031 0.000 1.001 67 F HN 0.109 8.240 8.300 -0.281 0.000 0.479 68 N N 0.113 118.886 118.700 0.121 0.000 2.149 68 N HA -0.301 4.427 4.740 -0.020 0.000 0.188 68 N C 1.847 177.140 175.510 -0.362 0.000 1.019 68 N CA 2.863 55.875 53.050 -0.063 0.000 0.857 68 N CB -0.065 38.409 38.487 -0.022 0.000 0.997 68 N HN -0.447 7.981 8.380 0.080 0.000 0.426 69 L N -2.480 118.627 121.223 -0.193 0.000 2.376 69 L HA -0.132 4.058 4.340 -0.249 0.000 0.219 69 L C 0.107 176.856 176.870 -0.201 0.000 1.133 69 L CA 1.137 55.858 54.840 -0.198 0.000 0.816 69 L CB 0.112 42.153 42.059 -0.031 0.000 0.933 69 L HN -0.312 7.788 8.230 -0.053 0.098 0.449 70 H N -6.643 112.490 119.070 0.104 0.000 2.880 70 H HA -0.359 4.329 4.556 0.081 -0.084 0.304 70 H C -1.730 173.640 175.328 0.070 0.000 1.259 70 H CA 0.837 56.930 56.048 0.075 0.000 1.153 70 H CB -3.408 26.376 29.762 0.037 0.000 1.395 70 H HN -0.238 7.875 8.280 0.010 0.173 0.420 71 L N 0.000 121.341 121.223 0.197 0.000 0.000 71 L HA 0.000 4.409 4.340 0.115 0.000 0.000 71 L CA 0.000 54.930 54.840 0.150 0.000 0.000 71 L CB 0.000 42.124 42.059 0.108 0.000 0.000 71 L HN 0.000 8.372 8.230 0.237 0.000 0.000