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 1wi3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPRS RTKISLEALG ILQSFIHDVG LYPDQEAIHT LSAQLDLPKH DATA SEQUENCE TIIKFFQNQR YHVKHSGPSS G 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 0.000 1 G HA3 0.000 3.922 3.960 -0.063 0.000 0.000 1 G C 0.000 174.862 174.900 -0.064 0.000 0.000 1 G CA 0.000 45.062 45.100 -0.063 0.000 0.000 2 S N -0.700 114.984 115.700 -0.027 0.000 2.639 2 S HA 0.539 5.011 4.470 0.004 0.000 0.319 2 S C -1.532 173.078 174.600 0.018 0.000 0.991 2 S CA -0.314 57.884 58.200 -0.003 0.000 0.858 2 S CB 0.644 63.837 63.200 -0.011 0.000 1.068 2 S HN 0.615 8.917 8.310 -0.014 0.000 0.458 3 S N 2.005 117.730 115.700 0.043 0.000 2.686 3 S HA 0.207 4.690 4.470 0.021 0.000 0.273 3 S C -1.971 172.653 174.600 0.040 0.000 1.060 3 S CA 0.114 58.333 58.200 0.032 0.000 0.845 3 S CB 0.963 64.174 63.200 0.019 0.000 1.086 3 S HN 0.294 8.647 8.310 0.072 0.000 0.461 4 G N 1.459 110.271 108.800 0.020 0.000 2.608 4 G HA2 0.276 4.241 3.960 0.008 0.000 0.291 4 G HA3 0.276 4.249 3.960 0.021 0.000 0.291 4 G C -2.335 172.567 174.900 0.004 0.000 1.425 4 G CA 0.498 45.606 45.100 0.014 0.000 0.787 4 G HN 0.130 8.428 8.290 0.013 0.000 0.484 5 S N -1.825 113.876 115.700 0.002 0.000 2.604 5 S HA -0.044 4.428 4.470 0.004 0.000 0.296 5 S C -1.239 173.364 174.600 0.005 0.000 1.097 5 S CA -0.249 57.952 58.200 0.001 0.000 0.883 5 S CB 1.742 64.939 63.200 -0.004 0.000 1.081 5 S HN -0.156 8.156 8.310 0.003 0.000 0.448 6 S N 2.239 117.943 115.700 0.007 0.000 2.603 6 S HA 0.082 4.559 4.470 0.012 0.000 0.268 6 S C 0.083 174.686 174.600 0.005 0.000 1.317 6 S CA 0.251 58.455 58.200 0.008 0.000 1.012 6 S CB 0.410 63.614 63.200 0.006 0.000 0.926 6 S HN 0.115 8.429 8.310 0.006 0.000 0.539 7 G N 1.821 110.621 108.800 0.001 0.000 2.460 7 G HA2 0.272 4.234 3.960 0.003 0.000 0.299 7 G HA3 0.272 4.240 3.960 0.013 0.000 0.299 7 G C -2.539 172.352 174.900 -0.016 0.000 1.592 7 G CA -0.767 44.334 45.100 0.002 0.000 1.008 7 G HN 0.139 8.427 8.290 -0.003 0.000 0.513 8 P HA 0.224 4.611 4.420 -0.055 0.000 0.277 8 P C -1.255 176.025 177.300 -0.032 0.000 1.276 8 P CA -0.851 62.227 63.100 -0.036 0.000 0.788 8 P CB 0.902 32.585 31.700 -0.028 0.000 1.114 9 R N -3.711 116.764 120.500 -0.043 0.000 1.430 9 R HA -0.236 4.080 4.340 -0.039 0.000 0.469 9 R C -1.295 174.986 176.300 -0.031 0.000 1.339 9 R CA 0.701 56.781 56.100 -0.033 0.000 1.404 9 R CB -0.120 30.170 30.300 -0.018 0.000 3.597 9 R HN 0.174 8.413 8.270 -0.052 0.000 0.523 10 S N 1.321 117.005 115.700 -0.026 0.000 2.562 10 S HA 0.104 4.576 4.470 0.003 0.000 0.274 10 S C -0.813 173.781 174.600 -0.010 0.000 1.160 10 S CA -0.144 58.046 58.200 -0.016 0.000 0.933 10 S CB 2.526 65.704 63.200 -0.037 0.000 1.100 10 S HN 0.017 8.312 8.310 -0.026 0.000 0.468 11 R N 2.739 123.238 120.500 -0.001 0.000 3.321 11 R HA 0.205 4.536 4.340 -0.016 0.000 0.285 11 R C -1.733 174.561 176.300 -0.010 0.000 1.149 11 R CA 0.358 56.453 56.100 -0.008 0.000 1.191 11 R CB 1.335 31.632 30.300 -0.005 0.000 1.276 11 R HN 0.527 8.804 8.270 0.012 0.000 0.429 12 T N 2.102 116.635 114.554 -0.036 0.000 2.864 12 T HA 0.249 4.578 4.350 -0.035 0.000 0.299 12 T C -0.776 173.878 174.700 -0.076 0.000 1.166 12 T CA -0.506 61.559 62.100 -0.058 0.000 1.007 12 T CB 1.306 70.119 68.868 -0.092 0.000 1.219 12 T HN 0.111 8.325 8.240 -0.044 0.000 0.506 13 K N 4.218 124.570 120.400 -0.079 0.000 2.803 13 K HA 0.307 4.575 4.320 -0.086 0.000 0.229 13 K C -1.569 174.979 176.600 -0.086 0.000 1.084 13 K CA 0.090 56.331 56.287 -0.076 0.000 1.063 13 K CB 0.699 33.170 32.500 -0.048 0.000 1.254 13 K HN 0.122 8.327 8.250 -0.074 0.000 0.551 14 I N 3.309 123.807 120.570 -0.120 0.000 2.321 14 I HA 0.028 4.144 4.170 -0.090 0.000 0.291 14 I C 1.177 177.239 176.117 -0.092 0.000 0.998 14 I CA -0.694 60.536 61.300 -0.117 0.000 1.227 14 I CB 1.375 39.271 38.000 -0.175 0.000 1.368 14 I HN 0.062 8.182 8.210 -0.149 0.000 0.466 15 S N 5.749 121.410 115.700 -0.065 0.000 2.381 15 S HA -0.277 4.165 4.470 -0.047 0.000 0.230 15 S C 0.480 175.048 174.600 -0.054 0.000 1.052 15 S CA 2.942 61.112 58.200 -0.050 0.000 1.068 15 S CB 0.295 63.473 63.200 -0.037 0.000 0.918 15 S HN 0.511 8.787 8.310 -0.057 0.000 0.448 16 L N -4.808 116.379 121.223 -0.060 0.000 1.274 16 L HA 0.005 4.300 4.340 -0.076 0.000 0.054 16 L C -0.415 176.429 176.870 -0.043 0.000 1.586 16 L CA 1.353 56.159 54.840 -0.057 0.000 1.094 16 L CB -0.585 41.449 42.059 -0.042 0.000 2.121 16 L HN -0.620 7.578 8.230 -0.062 -0.005 0.425 17 E N 0.718 120.901 120.200 -0.028 0.000 2.041 17 E HA -0.484 3.860 4.350 -0.009 0.000 0.227 17 E C 1.731 178.324 176.600 -0.013 0.000 1.039 17 E CA 4.344 60.735 56.400 -0.015 0.000 0.904 17 E CB -0.628 29.065 29.700 -0.010 0.000 0.808 17 E HN 0.479 8.823 8.360 -0.027 0.000 0.510 18 A N -0.865 121.945 122.820 -0.017 0.000 1.916 18 A HA -0.340 3.979 4.320 -0.002 0.000 0.224 18 A C 2.133 179.711 177.584 -0.008 0.000 1.366 18 A CA 3.010 55.039 52.037 -0.013 0.000 0.692 18 A CB -0.758 18.227 19.000 -0.025 0.000 0.841 18 A HN 0.217 8.356 8.150 -0.020 0.000 0.480 19 L N -1.086 120.111 121.223 -0.044 0.000 1.963 19 L HA -0.325 3.993 4.340 -0.036 0.000 0.220 19 L C 2.309 179.190 176.870 0.018 0.000 1.076 19 L CA 2.305 57.111 54.840 -0.057 0.000 0.772 19 L CB -1.096 40.858 42.059 -0.175 0.000 0.892 19 L HN -0.258 7.949 8.230 -0.067 -0.017 0.435 20 G N -2.050 106.750 108.800 -0.000 0.000 2.529 20 G HA2 -0.478 3.496 3.960 0.022 0.000 0.219 20 G HA3 -0.478 3.488 3.960 0.010 0.000 0.219 20 G C 1.204 176.134 174.900 0.051 0.000 1.177 20 G CA 2.315 47.427 45.100 0.021 0.000 0.773 20 G HN 0.511 8.666 8.290 -0.024 0.121 0.573 21 I N 2.896 123.493 120.570 0.045 0.000 2.043 21 I HA -0.625 3.586 4.170 0.068 0.000 0.231 21 I C 2.138 178.316 176.117 0.103 0.000 1.024 21 I CA 3.618 64.956 61.300 0.064 0.000 1.309 21 I CB -0.130 37.896 38.000 0.043 0.000 1.030 21 I HN 0.148 8.259 8.210 0.027 0.116 0.389 22 L N -2.256 119.017 121.223 0.083 0.000 2.089 22 L HA -0.494 3.886 4.340 0.067 0.000 0.213 22 L C 2.022 178.999 176.870 0.178 0.000 1.079 22 L CA 3.537 58.431 54.840 0.089 0.000 0.758 22 L CB -1.030 41.050 42.059 0.035 0.000 0.891 22 L HN -0.413 7.850 8.230 0.056 0.000 0.433 23 Q N -1.825 118.057 119.800 0.137 0.000 2.096 23 Q HA -0.486 3.902 4.340 0.079 0.000 0.204 23 Q C 2.456 178.545 176.000 0.149 0.000 0.982 23 Q CA 3.298 59.172 55.803 0.117 0.000 0.850 23 Q CB -0.664 28.125 28.738 0.086 0.000 0.901 23 Q HN 0.647 8.784 8.270 0.119 0.204 0.422 24 S N -0.298 115.496 115.700 0.156 0.000 2.368 24 S HA -0.261 4.294 4.470 0.142 0.000 0.225 24 S C 1.690 176.425 174.600 0.226 0.000 1.030 24 S CA 2.958 61.258 58.200 0.166 0.000 0.999 24 S CB -0.484 62.796 63.200 0.134 0.000 0.844 24 S HN 0.134 8.416 8.310 0.136 0.110 0.459 25 F N 2.624 122.632 119.950 0.097 0.000 2.293 25 F HA -0.161 4.426 4.527 0.101 0.000 0.300 25 F C 1.321 177.208 175.800 0.145 0.000 1.086 25 F CA 2.182 60.251 58.000 0.114 0.000 1.375 25 F CB -0.262 38.811 39.000 0.122 0.000 1.045 25 F HN -0.685 7.769 8.300 0.402 0.087 0.516 26 I N 0.473 121.294 120.570 0.419 0.000 2.252 26 I HA -0.666 3.693 4.170 0.314 0.000 0.245 26 I C 1.840 178.048 176.117 0.153 0.000 1.102 26 I CA 4.460 65.933 61.300 0.287 0.000 1.385 26 I CB -0.292 37.829 38.000 0.202 0.000 1.064 26 I HN -0.029 8.315 8.210 0.449 0.135 0.414 27 H N -1.416 117.674 119.070 0.033 0.000 2.546 27 H HA -0.235 4.330 4.556 0.014 0.000 0.277 27 H C 0.699 176.013 175.328 -0.024 0.000 1.004 27 H CA 2.525 58.580 56.048 0.011 0.000 1.231 27 H CB 0.124 29.902 29.762 0.026 0.000 1.382 27 H HN -0.349 8.093 8.280 0.270 0.000 0.580 28 D N -0.390 120.004 120.400 -0.010 0.000 2.290 28 D HA -0.074 4.526 4.640 -0.067 0.000 0.224 28 D C 1.571 177.762 176.300 -0.180 0.000 0.967 28 D CA 2.216 56.159 54.000 -0.096 0.000 0.893 28 D CB 1.129 41.876 40.800 -0.089 0.000 1.037 28 D HN -0.352 7.894 8.370 -0.003 0.122 0.477 29 V N -4.584 115.117 119.914 -0.354 0.000 2.346 29 V HA -0.000 3.977 4.120 -0.239 0.000 0.244 29 V C 1.064 177.092 176.094 -0.111 0.000 1.037 29 V CA 1.651 63.747 62.300 -0.340 0.000 1.029 29 V CB 1.529 32.910 31.823 -0.736 0.000 0.663 29 V HN 0.307 8.052 8.190 -0.537 0.123 0.454 30 G N 0.114 108.880 108.800 -0.057 0.000 1.954 30 G HA2 -0.156 3.837 3.960 0.057 0.000 0.169 30 G HA3 -0.156 3.901 3.960 0.162 0.000 0.169 30 G C -2.297 172.664 174.900 0.103 0.000 1.013 30 G CA -0.201 44.947 45.100 0.079 0.000 1.258 30 G HN -0.183 7.931 8.290 -0.112 0.109 0.442 31 L N 0.524 121.751 121.223 0.006 0.000 2.980 31 L HA 0.273 4.671 4.340 0.098 0.000 0.314 31 L C -1.328 175.105 176.870 -0.728 0.000 1.303 31 L CA -0.094 54.596 54.840 -0.251 0.000 0.785 31 L CB 0.926 42.797 42.059 -0.313 0.000 1.190 31 L HN 0.152 8.493 8.230 0.185 0.000 0.567 32 Y N -2.370 117.919 120.300 -0.017 0.000 2.516 32 Y HA 0.328 4.813 4.550 -0.107 0.000 0.329 32 Y C -2.140 173.713 175.900 -0.079 0.000 1.095 32 Y CA -3.301 54.756 58.100 -0.073 0.000 1.213 32 Y CB 0.613 39.047 38.460 -0.042 0.000 1.109 32 Y HN -0.428 7.924 8.280 0.120 0.000 0.630 33 P HA 0.025 4.574 4.420 0.215 0.000 0.276 33 P C -1.651 175.620 177.300 -0.048 0.000 1.230 33 P CA -0.385 62.689 63.100 -0.043 0.000 0.776 33 P CB 0.487 31.932 31.700 -0.426 0.000 0.888 34 D N 2.101 122.526 120.400 0.042 0.000 2.277 34 D HA 0.055 4.693 4.640 -0.003 0.000 0.250 34 D C 1.056 177.351 176.300 -0.008 0.000 1.032 34 D CA -1.475 52.535 54.000 0.018 0.000 0.947 34 D CB 0.883 41.713 40.800 0.050 0.000 1.159 34 D HN -0.252 8.197 8.370 0.131 0.000 0.460 35 Q N 0.057 119.844 119.800 -0.021 0.000 2.290 35 Q HA -0.455 3.832 4.340 -0.089 0.000 0.211 35 Q C 1.778 177.778 176.000 0.000 0.000 0.991 35 Q CA 3.740 59.516 55.803 -0.045 0.000 0.893 35 Q CB -0.228 28.488 28.738 -0.037 0.000 0.913 35 Q HN 0.448 8.708 8.270 -0.015 0.000 0.428 36 E N -1.082 119.151 120.200 0.054 0.000 2.051 36 E HA -0.227 4.223 4.350 0.167 0.000 0.189 36 E C 1.452 178.107 176.600 0.091 0.000 0.979 36 E CA 2.812 59.275 56.400 0.104 0.000 0.803 36 E CB -0.302 29.452 29.700 0.089 0.000 0.761 36 E HN 0.339 8.691 8.360 0.046 0.036 0.451 37 A N 0.404 123.268 122.820 0.073 0.000 1.902 37 A HA -0.237 4.117 4.320 0.057 0.000 0.217 37 A C 2.440 179.960 177.584 -0.105 0.000 1.181 37 A CA 2.864 54.919 52.037 0.029 0.000 0.623 37 A CB -0.923 18.202 19.000 0.208 0.000 0.818 37 A HN -0.304 7.813 8.150 0.083 0.082 0.443 38 I N -2.638 117.885 120.570 -0.079 0.000 2.226 38 I HA -0.647 3.461 4.170 -0.103 0.000 0.245 38 I C 1.535 177.641 176.117 -0.019 0.000 1.100 38 I CA 4.575 65.822 61.300 -0.088 0.000 1.374 38 I CB -0.589 37.342 38.000 -0.116 0.000 1.057 38 I HN 0.421 8.597 8.210 -0.057 0.000 0.413 39 H N -0.096 118.945 119.070 -0.049 0.000 2.352 39 H HA -0.425 4.112 4.556 -0.031 0.000 0.299 39 H C 2.585 177.889 175.328 -0.041 0.000 1.097 39 H CA 3.423 59.451 56.048 -0.034 0.000 1.311 39 H CB 0.256 30.008 29.762 -0.017 0.000 1.377 39 H HN -0.522 7.724 8.280 0.078 0.081 0.504 40 T N 1.740 116.343 114.554 0.081 0.000 2.821 40 T HA -0.362 3.998 4.350 0.016 0.000 0.267 40 T C 1.770 176.453 174.700 -0.028 0.000 1.046 40 T CA 5.285 67.391 62.100 0.010 0.000 1.139 40 T CB 0.053 68.919 68.868 -0.003 0.000 0.871 40 T HN -0.214 7.977 8.240 0.071 0.092 0.454 41 L N 0.180 121.360 121.223 -0.072 0.000 2.109 41 L HA -0.309 3.980 4.340 -0.084 0.000 0.207 41 L C 2.141 179.001 176.870 -0.017 0.000 1.086 41 L CA 3.367 58.163 54.840 -0.074 0.000 0.760 41 L CB -0.643 41.353 42.059 -0.104 0.000 0.910 41 L HN 0.188 8.266 8.230 -0.091 0.098 0.437 42 S N -2.000 113.703 115.700 0.005 0.000 2.481 42 S HA -0.165 4.313 4.470 -0.011 -0.014 0.231 42 S C 0.305 174.919 174.600 0.023 0.000 0.996 42 S CA 2.077 60.285 58.200 0.012 0.000 0.942 42 S CB -0.252 62.964 63.200 0.026 0.000 0.768 42 S HN 0.446 8.573 8.310 0.016 0.193 0.520 43 A N 1.001 123.836 122.820 0.024 0.000 1.941 43 A HA 0.041 4.369 4.320 0.012 0.000 0.214 43 A C 1.674 179.258 177.584 0.001 0.000 1.368 43 A CA 1.461 53.504 52.037 0.011 0.000 0.651 43 A CB -0.614 18.386 19.000 -0.000 0.000 1.064 43 A HN -0.623 7.358 8.150 0.024 0.184 0.492 44 Q N -1.438 118.361 119.800 -0.002 0.000 2.156 44 Q HA -0.388 3.953 4.340 0.002 0.000 0.211 44 Q C 2.030 178.029 176.000 -0.001 0.000 0.995 44 Q CA 2.882 58.685 55.803 -0.001 0.000 0.877 44 Q CB 0.240 28.978 28.738 -0.001 0.000 0.920 44 Q HN 0.193 8.357 8.270 -0.004 0.105 0.416 45 L N -6.374 114.846 121.223 -0.004 0.000 2.354 45 L HA -0.015 4.322 4.340 -0.005 0.000 0.212 45 L C 0.170 177.036 176.870 -0.008 0.000 1.091 45 L CA 0.046 54.883 54.840 -0.006 0.000 0.828 45 L CB 0.852 42.907 42.059 -0.006 0.000 0.973 45 L HN -0.607 7.620 8.230 -0.007 -0.001 0.461 46 D N -4.980 115.417 120.400 -0.005 0.000 3.110 46 D HA -0.282 4.505 4.640 0.002 -0.146 0.214 46 D C -0.936 175.357 176.300 -0.012 0.000 1.112 46 D CA 1.093 55.090 54.000 -0.004 0.000 0.927 46 D CB -0.585 40.213 40.800 -0.004 0.000 1.095 46 D HN -0.380 7.873 8.370 -0.002 0.116 0.429 47 L N -1.966 119.245 121.223 -0.020 0.000 2.387 47 L HA 0.581 4.896 4.340 -0.041 0.000 0.266 47 L C -2.029 174.791 176.870 -0.083 0.000 1.059 47 L CA -2.617 52.197 54.840 -0.044 0.000 0.801 47 L CB 1.354 43.391 42.059 -0.037 0.000 1.223 47 L HN -0.765 7.431 8.230 -0.015 0.025 0.456 48 P HA 0.245 4.530 4.420 -0.225 0.000 0.276 48 P C 0.135 177.195 177.300 -0.401 0.000 1.252 48 P CA -0.858 62.017 63.100 -0.376 0.000 0.802 48 P CB 0.990 32.241 31.700 -0.749 0.000 1.035 49 K N 1.221 121.409 120.400 -0.354 0.000 2.002 49 K HA -0.394 3.853 4.320 -0.122 0.000 0.209 49 K C 2.146 178.658 176.600 -0.145 0.000 1.048 49 K CA 4.815 60.996 56.287 -0.176 0.000 0.930 49 K CB -0.721 31.722 32.500 -0.095 0.000 0.714 49 K HN 0.473 8.551 8.250 -0.286 0.000 0.438 50 H N -2.512 116.566 119.070 0.012 0.000 2.321 50 H HA -0.215 4.351 4.556 0.016 0.000 0.295 50 H C 2.417 177.778 175.328 0.055 0.000 1.102 50 H CA 3.152 59.214 56.048 0.023 0.000 1.266 50 H CB -1.300 28.470 29.762 0.013 0.000 1.363 50 H HN 0.324 8.434 8.280 -0.284 0.000 0.492 51 T N 2.902 117.371 114.554 -0.143 0.000 2.580 51 T HA -0.406 3.990 4.350 0.076 0.000 0.265 51 T C 1.933 176.694 174.700 0.102 0.000 1.063 51 T CA 5.532 67.628 62.100 -0.006 0.000 1.170 51 T CB -0.098 68.716 68.868 -0.089 0.000 0.863 51 T HN -0.224 7.641 8.240 -0.634 -0.006 0.418 52 I N 0.930 121.547 120.570 0.079 0.000 2.151 52 I HA -0.597 3.758 4.170 0.307 0.000 0.243 52 I C 1.748 178.051 176.117 0.309 0.000 1.080 52 I CA 4.552 65.983 61.300 0.218 0.000 1.339 52 I CB -0.385 37.704 38.000 0.149 0.000 1.039 52 I HN -0.315 7.878 8.210 -0.028 0.000 0.409 53 I N -0.216 120.457 120.570 0.172 0.000 2.076 53 I HA -0.700 3.542 4.170 0.120 0.000 0.237 53 I C 1.830 178.051 176.117 0.173 0.000 1.059 53 I CA 4.428 65.810 61.300 0.136 0.000 1.317 53 I CB -0.608 37.424 38.000 0.054 0.000 1.037 53 I HN 0.599 8.740 8.210 0.087 0.121 0.398 54 K N -0.841 119.651 120.400 0.153 0.000 2.001 54 K HA -0.408 3.972 4.320 0.100 0.000 0.223 54 K C 2.139 178.856 176.600 0.194 0.000 1.055 54 K CA 3.340 59.711 56.287 0.140 0.000 0.965 54 K CB -0.656 31.919 32.500 0.125 0.000 0.730 54 K HN 0.494 8.699 8.250 0.141 0.129 0.449 55 F N -0.096 119.881 119.950 0.045 0.000 2.048 55 F HA -0.457 4.060 4.527 -0.017 0.000 0.296 55 F C 1.901 177.711 175.800 0.017 0.000 1.109 55 F CA 1.524 59.523 58.000 -0.002 0.000 1.214 55 F CB -0.543 38.426 39.000 -0.052 0.000 0.963 55 F HN -0.227 8.265 8.300 0.319 0.000 0.491 56 F N -1.511 118.234 119.950 -0.341 0.000 2.063 56 F HA -0.570 3.486 4.527 -0.785 0.000 0.298 56 F C 2.186 177.868 175.800 -0.198 0.000 1.109 56 F CA 4.361 62.093 58.000 -0.446 0.000 1.212 56 F CB -0.295 38.543 39.000 -0.271 0.000 0.973 56 F HN -0.041 8.316 8.300 0.094 0.000 0.480 57 Q N -3.812 116.063 119.800 0.124 0.000 2.156 57 Q HA -0.562 3.816 4.340 0.063 0.000 0.211 57 Q C 2.373 178.405 176.000 0.053 0.000 0.995 57 Q CA 3.259 59.103 55.803 0.069 0.000 0.877 57 Q CB -1.012 27.753 28.738 0.047 0.000 0.920 57 Q HN 0.413 8.714 8.270 0.155 0.062 0.416 58 N N -0.917 117.808 118.700 0.041 0.000 2.069 58 N HA -0.372 4.314 4.740 -0.089 0.000 0.191 58 N C 2.141 177.672 175.510 0.036 0.000 1.031 58 N CA 3.491 56.542 53.050 0.002 0.000 0.852 58 N CB -0.162 38.380 38.487 0.091 0.000 1.018 58 N HN -0.341 7.977 8.380 0.074 0.107 0.423 59 Q N -0.431 119.398 119.800 0.049 0.000 2.061 59 Q HA -0.356 4.098 4.340 0.190 0.000 0.204 59 Q C 2.752 178.811 176.000 0.097 0.000 0.984 59 Q CA 3.203 59.051 55.803 0.074 0.000 0.846 59 Q CB -0.520 28.165 28.738 -0.088 0.000 0.902 59 Q HN -0.039 8.125 8.270 -0.033 0.086 0.421 60 R N -1.197 119.342 120.500 0.065 0.000 2.070 60 R HA -0.304 4.042 4.340 0.010 0.000 0.232 60 R C 2.201 178.546 176.300 0.075 0.000 1.138 60 R CA 3.281 59.406 56.100 0.042 0.000 0.936 60 R CB -0.093 30.216 30.300 0.014 0.000 0.839 60 R HN -0.484 7.749 8.270 0.059 0.072 0.429 61 Y N -0.437 119.835 120.300 -0.046 0.000 2.139 61 Y HA -0.447 4.086 4.550 -0.029 0.000 0.282 61 Y C 0.896 176.797 175.900 0.002 0.000 1.179 61 Y CA 3.533 61.597 58.100 -0.060 0.000 1.161 61 Y CB -0.396 37.972 38.460 -0.152 0.000 0.970 61 Y HN 0.148 8.433 8.280 0.187 0.107 0.511 62 H N -4.099 114.999 119.070 0.048 0.000 2.256 62 H HA -0.172 4.278 4.556 -0.176 0.000 0.299 62 H C 1.062 176.355 175.328 -0.057 0.000 1.071 62 H CA 2.760 58.785 56.048 -0.037 0.000 1.280 62 H CB 0.575 30.391 29.762 0.090 0.000 1.370 62 H HN -0.368 7.998 8.280 0.142 -0.001 0.490 63 V N 0.005 120.002 119.914 0.138 0.000 2.583 63 V HA -0.369 3.806 4.120 0.092 0.000 0.302 63 V C -0.912 175.200 176.094 0.028 0.000 1.033 63 V CA 2.556 64.903 62.300 0.078 0.000 1.194 63 V CB -0.347 31.514 31.823 0.063 0.000 0.879 63 V HN -0.334 7.960 8.190 0.172 0.000 0.482 64 K N 4.592 125.016 120.400 0.041 0.000 3.157 64 K HA 0.146 4.443 4.320 -0.038 0.000 0.227 64 K C 0.447 177.027 176.600 -0.033 0.000 2.067 64 K CA 0.313 56.583 56.287 -0.029 0.000 1.439 64 K CB 0.998 33.440 32.500 -0.096 0.000 2.372 64 K HN -0.041 8.264 8.250 0.091 0.000 0.557 65 H N 0.431 119.493 119.070 -0.014 0.000 2.253 65 H HA -0.134 4.418 4.556 -0.008 0.000 0.296 65 H C 0.637 175.967 175.328 0.003 0.000 1.074 65 H CA 1.893 57.937 56.048 -0.007 0.000 1.263 65 H CB 0.292 30.049 29.762 -0.009 0.000 1.363 65 H HN 0.153 8.598 8.280 0.275 0.000 0.489 66 S N -0.120 115.669 115.700 0.148 0.000 2.499 66 S HA -0.007 4.510 4.470 0.079 0.000 0.275 66 S C 0.093 174.733 174.600 0.067 0.000 1.257 66 S CA 0.116 58.368 58.200 0.087 0.000 1.050 66 S CB 0.218 63.463 63.200 0.075 0.000 0.937 66 S HN -0.220 8.192 8.310 0.170 0.000 0.490 67 G N 3.697 112.530 108.800 0.054 0.000 3.212 67 G HA2 0.472 4.469 3.960 0.063 0.000 0.188 67 G HA3 0.472 4.459 3.960 0.046 0.000 0.188 67 G C -2.795 172.137 174.900 0.054 0.000 1.254 67 G CA -1.033 44.099 45.100 0.054 0.000 0.957 67 G HN 0.078 8.397 8.290 0.048 0.000 0.596 68 P HA 0.093 4.540 4.420 0.046 0.000 0.277 68 P C -0.810 176.502 177.300 0.020 0.000 1.276 68 P CA -0.664 62.461 63.100 0.042 0.000 0.788 68 P CB 0.373 32.097 31.700 0.040 0.000 1.114 69 S N -0.505 115.199 115.700 0.008 0.000 3.388 69 S HA -0.216 4.250 4.470 -0.006 0.000 0.569 69 S C -0.330 174.272 174.600 0.004 0.000 0.676 69 S CA 0.178 58.378 58.200 0.000 0.000 1.373 69 S CB 0.335 63.535 63.200 -0.000 0.000 1.106 69 S HN -0.028 8.285 8.310 0.004 0.000 0.833 70 S N 2.262 117.961 115.700 -0.002 0.000 2.561 70 S HA -0.164 4.308 4.470 0.004 0.000 0.294 70 S C 0.932 175.535 174.600 0.004 0.000 1.294 70 S CA 1.697 59.897 58.200 0.000 0.000 1.055 70 S CB 0.551 63.747 63.200 -0.007 0.000 0.819 70 S HN -0.034 8.271 8.310 -0.008 0.000 0.503 71 G N 0.000 108.805 108.800 0.008 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.964 3.960 0.006 0.000 0.000 71 G CA 0.000 45.105 45.100 0.009 0.000 0.000 71 G HN 0.000 8.296 8.290 0.011 0.000 0.000