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 1wep_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAL VPVYCLCRQP YNVNHFMIEC GLCQDWFHGS CVGIEEENAV DATA SEQUENCE DIDIYHCPDC EAVFGPSIMK NWHSGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.851 117.551 115.700 -0.000 0.000 2.560 2 S HA 0.123 4.593 4.470 -0.000 0.000 0.283 2 S C -0.470 174.129 174.600 -0.000 0.000 1.141 2 S CA -0.184 58.016 58.200 -0.000 0.000 0.902 2 S CB 2.519 65.718 63.200 -0.001 0.000 1.104 2 S HN -0.302 8.008 8.310 -0.000 0.000 0.454 3 S N 3.016 118.715 115.700 -0.000 0.000 2.378 3 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 3 S C 0.597 175.197 174.600 -0.001 0.000 1.052 3 S CA 1.631 59.831 58.200 -0.000 0.000 1.084 3 S CB 0.368 63.568 63.200 -0.000 0.000 0.950 3 S HN 0.317 8.627 8.310 -0.000 0.000 0.440 4 G N -1.638 107.162 108.800 -0.001 0.000 2.485 4 G HA2 0.012 3.971 3.960 -0.001 0.000 0.260 4 G HA3 0.012 3.971 3.960 -0.001 0.000 0.260 4 G C -1.042 173.857 174.900 -0.001 0.000 1.459 4 G CA -0.490 44.610 45.100 -0.001 0.000 1.060 4 G HN -0.448 7.843 8.290 -0.001 -0.002 0.546 5 S N -2.105 113.595 115.700 -0.001 0.000 3.812 5 S HA -0.092 4.377 4.470 -0.002 0.000 0.341 5 S C -0.224 174.375 174.600 -0.002 0.000 1.057 5 S CA 0.103 58.302 58.200 -0.002 0.000 1.015 5 S CB -0.669 62.530 63.200 -0.001 0.000 0.893 5 S HN -0.117 8.192 8.310 -0.002 0.000 0.476 6 S N -0.904 114.795 115.700 -0.002 0.000 2.634 6 S HA 0.103 4.572 4.470 -0.001 0.000 0.261 6 S C 0.755 175.354 174.600 -0.003 0.000 1.271 6 S CA 0.025 58.224 58.200 -0.002 0.000 0.985 6 S CB 1.160 64.359 63.200 -0.002 0.000 0.968 6 S HN -0.287 8.022 8.310 -0.002 0.000 0.568 7 G N 0.630 109.428 108.800 -0.003 0.000 2.608 7 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.210 7 G HA3 -0.103 3.856 3.960 -0.003 0.000 0.210 7 G C -0.196 174.701 174.900 -0.005 0.000 1.139 7 G CA 0.048 45.146 45.100 -0.004 0.000 0.812 7 G HN 0.178 8.467 8.290 -0.002 0.000 0.529 8 M N -0.938 118.659 119.600 -0.005 0.000 2.427 8 M HA -0.211 4.265 4.480 -0.005 0.000 0.204 8 M C -1.271 175.025 176.300 -0.007 0.000 0.413 8 M CA -0.130 55.167 55.300 -0.006 0.000 0.507 8 M CB -1.048 31.548 32.600 -0.006 0.000 1.823 8 M HN -0.118 8.170 8.290 -0.004 0.000 0.859 9 A N -0.351 122.465 122.820 -0.007 0.000 2.374 9 A HA 0.424 4.738 4.320 -0.010 0.000 0.305 9 A C -1.246 176.333 177.584 -0.008 0.000 1.053 9 A CA -0.443 51.588 52.037 -0.009 0.000 0.726 9 A CB 1.425 20.419 19.000 -0.011 0.000 1.229 9 A HN -0.316 7.831 8.150 -0.006 0.000 0.431 10 L N -2.275 118.942 121.223 -0.010 0.000 2.329 10 L HA 0.597 4.931 4.340 -0.011 0.000 0.279 10 L C -0.988 175.875 176.870 -0.012 0.000 1.014 10 L CA -0.120 54.712 54.840 -0.012 0.000 0.814 10 L CB 0.978 43.027 42.059 -0.015 0.000 1.257 10 L HN 0.133 8.357 8.230 -0.011 0.000 0.424 11 V N 3.622 123.526 119.914 -0.017 0.000 2.610 11 V HA 0.276 4.393 4.120 -0.005 0.000 0.298 11 V C -2.383 173.663 176.094 -0.079 0.000 1.067 11 V CA -2.993 59.300 62.300 -0.013 0.000 0.894 11 V CB 2.634 34.476 31.823 0.032 0.000 1.015 11 V HN 0.130 8.309 8.190 -0.020 0.000 0.432 12 P HA 0.173 4.461 4.420 -0.222 0.000 0.272 12 P C -1.297 175.616 177.300 -0.644 0.000 1.230 12 P CA -0.597 62.300 63.100 -0.339 0.000 0.788 12 P CB 0.512 32.003 31.700 -0.348 0.000 0.949 13 V N -4.610 115.013 119.914 -0.486 0.000 2.607 13 V HA 0.010 4.045 4.120 -0.322 -0.108 0.289 13 V C -0.761 174.988 176.094 -0.574 0.000 1.053 13 V CA -0.737 61.314 62.300 -0.415 0.000 0.996 13 V CB 0.508 32.246 31.823 -0.142 0.000 0.995 13 V HN 0.064 8.060 8.190 -0.323 0.000 0.476 14 Y N 3.176 123.405 120.300 -0.118 0.000 2.664 14 Y HA 0.105 4.551 4.550 -0.173 0.000 0.278 14 Y C 0.435 176.073 175.900 -0.436 0.000 1.130 14 Y CA 1.163 59.113 58.100 -0.250 0.000 1.260 14 Y CB 0.024 38.330 38.460 -0.256 0.000 1.369 14 Y HN -0.107 8.216 8.280 0.072 0.000 0.499 15 C N 0.380 119.588 119.300 -0.153 0.000 2.820 15 C HA -0.103 4.347 4.460 -0.126 -0.065 0.359 15 C C 2.040 177.158 174.990 0.213 0.000 1.357 15 C CA 0.292 59.298 59.018 -0.020 0.000 2.197 15 C CB 0.658 28.411 27.740 0.021 0.000 2.569 15 C HN -0.724 7.504 8.230 -0.003 0.000 0.753 16 L N 0.612 122.057 121.223 0.369 0.000 2.313 16 L HA -0.066 4.421 4.340 0.244 0.000 0.214 16 L C 0.567 177.534 176.870 0.162 0.000 1.119 16 L CA 1.676 56.668 54.840 0.255 0.000 0.809 16 L CB -0.550 41.642 42.059 0.221 0.000 0.933 16 L HN 0.432 8.952 8.230 0.484 0.000 0.449 17 C N -4.937 114.466 119.300 0.171 0.000 2.454 17 C HA 0.241 4.762 4.460 0.102 0.000 0.321 17 C C -0.243 174.809 174.990 0.103 0.000 1.299 17 C CA -1.794 57.302 59.018 0.129 0.000 1.683 17 C CB -1.564 26.264 27.740 0.147 0.000 1.772 17 C HN -0.495 7.831 8.230 0.219 0.036 0.596 18 R N -1.713 118.838 120.500 0.086 0.000 3.322 18 R HA -0.411 3.944 4.340 0.025 0.000 0.253 18 R C -1.488 174.842 176.300 0.051 0.000 0.987 18 R CA 1.046 57.173 56.100 0.046 0.000 0.666 18 R CB -2.835 27.485 30.300 0.033 0.000 1.072 18 R HN -0.261 7.942 8.270 0.100 0.127 0.447 19 Q N -3.315 116.535 119.800 0.083 0.000 2.365 19 Q HA 0.419 4.811 4.340 0.087 0.000 0.269 19 Q C -1.350 174.723 176.000 0.122 0.000 1.061 19 Q CA -3.269 52.605 55.803 0.119 0.000 0.816 19 Q CB 1.797 30.673 28.738 0.230 0.000 1.325 19 Q HN -0.445 7.880 8.270 0.092 0.000 0.446 20 P HA -0.074 4.639 4.420 0.166 -0.194 0.214 20 P C -1.175 176.355 177.300 0.384 0.000 1.162 20 P CA 1.122 64.361 63.100 0.231 0.000 0.874 20 P CB 0.989 32.780 31.700 0.152 0.000 0.784 21 Y N -4.370 115.997 120.300 0.112 0.000 2.717 21 Y HA 0.111 4.652 4.550 -0.014 0.000 0.345 21 Y C -2.386 173.618 175.900 0.173 0.000 1.187 21 Y CA -0.468 57.662 58.100 0.050 0.000 1.128 21 Y CB 2.468 40.863 38.460 -0.108 0.000 1.360 21 Y HN -0.600 7.835 8.280 0.258 0.000 0.467 22 N N 4.875 123.200 118.700 -0.624 0.000 2.504 22 N HA 0.268 4.950 4.740 -0.097 0.000 0.280 22 N C -1.012 174.139 175.510 -0.599 0.000 1.052 22 N CA -0.796 52.057 53.050 -0.328 0.000 0.887 22 N CB 1.700 40.146 38.487 -0.069 0.000 1.323 22 N HN 0.014 7.602 8.380 -1.321 0.000 0.509 23 V N 3.780 123.616 119.914 -0.130 0.000 2.223 23 V HA -0.442 3.866 4.120 0.314 0.000 0.244 23 V C 0.771 176.849 176.094 -0.027 0.000 1.045 23 V CA 2.193 64.556 62.300 0.104 0.000 1.000 23 V CB -0.134 31.795 31.823 0.176 0.000 0.635 23 V HN 0.316 8.525 8.190 0.031 0.000 0.445 24 N N -1.116 117.512 118.700 -0.120 0.000 2.122 24 N HA -0.360 4.305 4.740 -0.126 0.000 0.199 24 N C 0.271 175.648 175.510 -0.222 0.000 1.007 24 N CA 2.136 55.050 53.050 -0.227 0.000 0.892 24 N CB -0.242 37.995 38.487 -0.417 0.000 1.050 24 N HN 0.146 8.462 8.380 -0.107 0.000 0.468 25 H N -3.650 115.395 119.070 -0.042 0.000 2.517 25 H HA 0.038 4.622 4.556 0.046 0.000 0.346 25 H C -1.977 173.394 175.328 0.072 0.000 1.222 25 H CA -1.599 54.450 56.048 0.002 0.000 1.314 25 H CB 1.908 31.621 29.762 -0.082 0.000 1.609 25 H HN -0.579 7.535 8.280 -0.265 0.007 0.571 26 F N -1.162 118.887 119.950 0.165 0.000 2.397 26 F HA 0.158 4.768 4.527 0.138 0.000 0.331 26 F C -2.000 173.899 175.800 0.165 0.000 1.090 26 F CA -0.210 57.874 58.000 0.139 0.000 1.065 26 F CB 1.661 40.728 39.000 0.112 0.000 1.184 26 F HN 0.093 8.652 8.300 0.432 0.000 0.499 27 M N 4.082 123.171 119.600 -0.852 0.000 2.457 27 M HA 0.656 4.877 4.480 -0.695 -0.157 0.300 27 M C -1.373 174.468 176.300 -0.764 0.000 1.141 27 M CA -1.548 53.347 55.300 -0.675 0.000 0.901 27 M CB 4.101 36.672 32.600 -0.047 0.000 1.687 27 M HN -0.075 8.012 8.290 -0.338 0.000 0.449 28 I N -0.933 119.273 120.570 -0.606 0.000 2.924 28 I HA 0.281 4.334 4.170 -0.194 0.000 0.316 28 I C -1.941 173.967 176.117 -0.348 0.000 1.014 28 I CA -2.162 58.913 61.300 -0.373 0.000 1.106 28 I CB 2.204 39.867 38.000 -0.563 0.000 1.311 28 I HN 0.383 8.287 8.210 -0.509 0.000 0.502 29 E N 1.137 121.095 120.200 -0.403 0.000 2.165 29 E HA 0.235 4.201 4.350 -0.918 -0.167 0.266 29 E C -1.736 174.803 176.600 -0.101 0.000 0.889 29 E CA -1.928 54.056 56.400 -0.693 0.000 0.756 29 E CB 2.238 31.212 29.700 -1.210 0.000 1.131 29 E HN -0.091 8.156 8.360 -0.189 0.000 0.411 30 C N 7.055 126.264 119.300 -0.153 0.000 2.648 30 C HA 0.166 4.477 4.460 -0.661 -0.247 0.415 30 C C 1.127 175.966 174.990 -0.252 0.000 1.366 30 C CA -0.520 58.273 59.018 -0.375 0.000 1.756 30 C CB 0.270 27.800 27.740 -0.349 0.000 2.549 30 C HN 0.647 8.811 8.230 -0.111 0.000 0.597 31 G N 6.971 115.651 108.800 -0.200 0.000 3.327 31 G HA2 0.109 3.988 3.960 -0.135 0.000 0.240 31 G HA3 0.109 4.027 3.960 -0.069 0.000 0.240 31 G C -0.909 173.841 174.900 -0.250 0.000 1.222 31 G CA 0.277 45.289 45.100 -0.147 0.000 0.871 31 G HN 0.483 8.670 8.290 -0.172 0.000 0.525 32 L N -2.157 118.842 121.223 -0.374 0.000 2.678 32 L HA 0.310 4.336 4.340 -0.523 0.000 0.211 32 L C 0.556 177.233 176.870 -0.321 0.000 1.043 32 L CA 1.156 55.673 54.840 -0.537 0.000 0.881 32 L CB 1.849 43.319 42.059 -0.981 0.000 1.361 32 L HN -0.708 7.199 8.230 -0.344 0.116 0.484 33 C N -4.859 114.301 119.300 -0.232 0.000 3.228 33 C HA 0.373 4.780 4.460 -0.088 0.000 0.290 33 C C 0.458 175.417 174.990 -0.051 0.000 1.301 33 C CA -1.691 57.266 59.018 -0.101 0.000 1.703 33 C CB 1.749 29.463 27.740 -0.043 0.000 2.141 33 C HN -0.474 7.598 8.230 -0.263 0.000 0.656 34 Q N 0.030 119.774 119.800 -0.094 0.000 2.470 34 Q HA -0.384 4.019 4.340 -0.151 -0.154 0.294 34 Q C -1.998 173.975 176.000 -0.046 0.000 1.356 34 Q CA 0.980 56.732 55.803 -0.085 0.000 0.805 34 Q CB -1.726 26.995 28.738 -0.028 0.000 1.157 34 Q HN -0.160 8.020 8.270 -0.150 0.000 0.431 35 D N -2.508 117.867 120.400 -0.040 0.000 2.252 35 D HA 0.254 4.934 4.640 0.065 0.000 0.245 35 D C -1.195 174.967 176.300 -0.231 0.000 1.009 35 D CA -0.978 53.007 54.000 -0.026 0.000 0.870 35 D CB 2.599 43.457 40.800 0.095 0.000 1.251 35 D HN -0.512 7.839 8.370 -0.033 0.000 0.460 36 W N -0.875 120.141 121.300 -0.473 0.000 2.438 36 W HA 0.704 5.550 4.660 -0.116 -0.255 0.324 36 W C -0.510 175.537 176.519 -0.787 0.000 1.119 36 W CA -0.712 56.366 57.345 -0.444 0.000 1.221 36 W CB 2.169 31.306 29.460 -0.539 0.000 1.253 36 W HN 0.208 8.337 8.180 -0.086 0.000 0.555 37 F N -3.329 116.676 119.950 0.092 0.000 2.643 37 F HA 0.258 4.723 4.527 -0.103 0.000 0.314 37 F C -1.242 174.416 175.800 -0.238 0.000 1.096 37 F CA -1.043 56.923 58.000 -0.056 0.000 0.953 37 F CB 4.001 43.052 39.000 0.085 0.000 1.345 37 F HN 0.272 8.697 8.300 0.208 0.000 0.468 38 H N 0.791 119.935 119.070 0.124 0.000 2.620 38 H HA 0.197 4.813 4.556 -0.148 -0.149 0.313 38 H C 1.801 177.080 175.328 -0.080 0.000 1.075 38 H CA -0.299 55.718 56.048 -0.051 0.000 1.397 38 H CB 0.737 30.471 29.762 -0.047 0.000 1.446 38 H HN -0.077 8.276 8.280 0.122 0.000 0.493 39 G N 4.705 113.487 108.800 -0.030 0.000 2.517 39 G HA2 -0.434 3.480 3.960 -0.055 0.000 0.222 39 G HA3 -0.434 3.722 3.960 0.165 -0.098 0.222 39 G C 0.711 175.631 174.900 0.034 0.000 1.109 39 G CA 2.404 47.517 45.100 0.021 0.000 0.746 39 G HN 0.513 8.734 8.290 -0.115 0.000 0.576 40 S N -0.131 115.575 115.700 0.010 0.000 2.406 40 S HA 0.045 4.501 4.470 -0.023 0.000 0.224 40 S C 1.221 175.817 174.600 -0.006 0.000 1.030 40 S CA 3.253 61.430 58.200 -0.039 0.000 0.958 40 S CB 0.157 63.257 63.200 -0.166 0.000 0.811 40 S HN 0.187 8.465 8.310 0.016 0.042 0.489 41 C N 0.764 120.095 119.300 0.050 0.000 2.446 41 C HA -0.105 4.385 4.460 0.050 0.000 0.279 41 C C 1.634 176.663 174.990 0.064 0.000 1.366 41 C CA 1.939 61.007 59.018 0.084 0.000 1.763 41 C CB -0.125 27.730 27.740 0.192 0.000 1.929 41 C HN -0.299 7.887 8.230 0.094 0.100 0.509 42 V N -4.578 115.365 119.914 0.048 0.000 2.922 42 V HA 0.320 4.442 4.120 0.003 0.000 0.242 42 V C 0.250 176.348 176.094 0.008 0.000 1.094 42 V CA 0.341 62.648 62.300 0.012 0.000 1.106 42 V CB 1.125 32.941 31.823 -0.011 0.000 0.799 42 V HN 0.102 8.297 8.190 0.053 0.026 0.474 43 G N -0.056 108.746 108.800 0.004 0.000 2.181 43 G HA2 -0.281 3.682 3.960 0.009 0.000 0.152 43 G HA3 -0.281 3.685 3.960 0.011 0.000 0.152 43 G C -1.262 173.644 174.900 0.010 0.000 1.026 43 G CA -0.353 44.752 45.100 0.008 0.000 0.699 43 G HN -0.262 7.911 8.290 0.004 0.120 0.497 44 I N 0.734 121.307 120.570 0.005 0.000 2.389 44 I HA 0.025 4.208 4.170 0.020 0.000 0.288 44 I C -1.493 174.689 176.117 0.108 0.000 0.999 44 I CA -1.028 60.286 61.300 0.024 0.000 1.129 44 I CB 1.798 39.761 38.000 -0.062 0.000 1.288 44 I HN 0.107 8.202 8.210 -0.002 0.115 0.444 45 E N 6.639 126.879 120.200 0.066 0.000 2.338 45 E HA -0.030 4.374 4.350 0.090 0.000 0.272 45 E C 0.217 176.801 176.600 -0.026 0.000 1.029 45 E CA -0.209 56.220 56.400 0.048 0.000 0.872 45 E CB 0.861 30.560 29.700 -0.002 0.000 1.015 45 E HN 0.491 8.872 8.360 0.034 0.000 0.417 46 E N 6.168 126.281 120.200 -0.144 0.000 2.118 46 E HA -0.499 3.025 4.350 -1.376 0.000 0.195 46 E C 1.557 177.910 176.600 -0.413 0.000 0.992 46 E CA 4.032 60.013 56.400 -0.697 0.000 0.804 46 E CB -0.047 29.229 29.700 -0.707 0.000 0.741 46 E HN 0.692 9.050 8.360 -0.004 0.000 0.458 47 E N -3.928 116.141 120.200 -0.219 0.000 2.265 47 E HA -0.222 4.020 4.350 -0.180 0.000 0.196 47 E C 0.969 177.483 176.600 -0.144 0.000 0.996 47 E CA 2.361 58.663 56.400 -0.164 0.000 0.832 47 E CB -0.774 28.859 29.700 -0.112 0.000 0.756 47 E HN 0.457 8.708 8.360 -0.164 0.011 0.491 48 N N -0.883 117.749 118.700 -0.114 0.000 2.402 48 N HA -0.020 4.671 4.740 -0.081 0.000 0.174 48 N C 1.417 176.900 175.510 -0.044 0.000 1.027 48 N CA 1.004 54.012 53.050 -0.070 0.000 0.891 48 N CB 0.783 39.249 38.487 -0.034 0.000 1.016 48 N HN -0.335 7.806 8.380 -0.114 0.170 0.439 49 A N 2.422 125.202 122.820 -0.067 0.000 1.892 49 A HA -0.345 4.016 4.320 0.069 0.000 0.218 49 A C 1.534 179.138 177.584 0.034 0.000 1.188 49 A CA 3.234 55.273 52.037 0.004 0.000 0.631 49 A CB -0.731 18.253 19.000 -0.026 0.000 0.822 49 A HN 0.360 8.337 8.150 -0.128 0.096 0.447 50 V N -3.274 116.621 119.914 -0.031 0.000 2.636 50 V HA -0.408 3.776 4.120 0.106 0.000 0.258 50 V C 0.214 176.425 176.094 0.195 0.000 1.092 50 V CA 2.681 65.013 62.300 0.053 0.000 1.110 50 V CB -0.673 31.117 31.823 -0.054 0.000 0.685 50 V HN -0.597 7.517 8.190 -0.127 0.000 0.481 51 D N -1.265 119.209 120.400 0.122 0.000 2.355 51 D HA 0.042 5.021 4.640 0.565 0.000 0.206 51 D C -0.196 176.251 176.300 0.245 0.000 1.010 51 D CA 1.806 55.952 54.000 0.243 0.000 0.875 51 D CB 1.334 42.161 40.800 0.045 0.000 0.966 51 D HN -0.093 8.099 8.370 0.034 0.199 0.512 52 I N 0.815 121.476 120.570 0.152 0.000 2.460 52 I HA -0.219 4.127 4.170 0.098 -0.118 0.297 52 I C -0.315 175.874 176.117 0.120 0.000 1.139 52 I CA 0.988 62.360 61.300 0.120 0.000 1.340 52 I CB -0.936 37.133 38.000 0.115 0.000 1.444 52 I HN -0.107 8.030 8.210 0.121 0.146 0.557 53 D N 7.229 127.681 120.400 0.087 0.000 2.097 53 D HA -0.193 4.480 4.640 0.055 0.000 0.195 53 D C -0.244 176.078 176.300 0.036 0.000 0.989 53 D CA 2.633 56.660 54.000 0.046 0.000 0.827 53 D CB 0.845 41.647 40.800 0.002 0.000 0.966 53 D HN 0.029 8.506 8.370 0.082 -0.058 0.456 54 I N -0.662 119.917 120.570 0.015 0.000 2.521 54 I HA 0.008 4.203 4.170 0.042 0.000 0.277 54 I C -2.240 173.883 176.117 0.010 0.000 1.054 54 I CA -0.900 60.408 61.300 0.014 0.000 1.117 54 I CB 0.605 38.607 38.000 0.004 0.000 1.217 54 I HN -0.900 7.306 8.210 -0.008 0.000 0.469 55 Y N 8.506 128.798 120.300 -0.014 0.000 2.526 55 Y HA -0.058 4.469 4.550 -0.039 0.000 0.330 55 Y C -2.262 173.715 175.900 0.128 0.000 1.156 55 Y CA -0.077 58.025 58.100 0.004 0.000 1.419 55 Y CB 1.150 39.614 38.460 0.007 0.000 1.250 55 Y HN 0.511 8.911 8.280 0.201 0.000 0.540 56 H N 7.711 126.543 119.070 -0.395 0.000 2.595 56 H HA 0.223 4.378 4.556 -0.668 0.000 0.313 56 H C -0.689 174.218 175.328 -0.701 0.000 1.023 56 H CA -2.409 53.300 56.048 -0.566 0.000 1.218 56 H CB 1.018 30.652 29.762 -0.213 0.000 1.403 56 H HN -0.164 8.245 8.280 0.215 0.000 0.477 57 C N 2.728 121.504 119.300 -0.873 0.000 2.741 57 C HA 0.030 4.195 4.460 -0.491 0.000 0.403 57 C C 0.040 174.844 174.990 -0.309 0.000 1.282 57 C CA -3.046 55.586 59.018 -0.644 0.000 2.053 57 C CB -0.564 26.729 27.740 -0.746 0.000 2.731 57 C HN 0.130 7.820 8.230 -0.901 0.000 0.680 58 P HA -0.064 4.318 4.420 -0.064 0.000 0.244 58 P C -1.596 175.634 177.300 -0.117 0.000 1.211 58 P CA 1.403 64.423 63.100 -0.133 0.000 0.760 58 P CB -0.838 30.794 31.700 -0.114 0.000 0.961 59 D N -2.734 117.571 120.400 -0.158 0.000 2.422 59 D HA -0.005 4.608 4.640 -0.046 0.000 0.218 59 D C 0.386 176.657 176.300 -0.048 0.000 1.047 59 D CA 0.478 54.431 54.000 -0.079 0.000 0.885 59 D CB 1.511 42.278 40.800 -0.055 0.000 1.035 59 D HN -0.370 7.717 8.370 -0.250 0.132 0.502 60 C N -0.112 119.131 119.300 -0.095 0.000 2.558 60 C HA 0.245 4.736 4.460 0.053 0.000 0.288 60 C C 1.171 176.186 174.990 0.041 0.000 1.338 60 C CA 0.958 59.950 59.018 -0.044 0.000 1.760 60 C CB 1.423 28.997 27.740 -0.277 0.000 2.159 60 C HN -0.468 7.556 8.230 -0.168 0.105 0.518 61 E N 2.506 122.703 120.200 -0.005 0.000 2.267 61 E HA -0.403 4.291 4.350 0.145 -0.258 0.197 61 E C 0.748 177.393 176.600 0.074 0.000 0.998 61 E CA 3.204 59.650 56.400 0.077 0.000 0.830 61 E CB -0.071 29.669 29.700 0.066 0.000 0.751 61 E HN -0.171 8.149 8.360 -0.066 0.000 0.491 62 A N -3.950 118.897 122.820 0.044 0.000 2.239 62 A HA -0.123 4.213 4.320 0.027 0.000 0.209 62 A C 0.286 177.886 177.584 0.027 0.000 1.171 62 A CA 1.825 53.880 52.037 0.030 0.000 0.768 62 A CB -0.547 18.463 19.000 0.016 0.000 0.790 62 A HN 0.241 8.360 8.150 0.028 0.048 0.478 63 V N -4.612 115.334 119.914 0.053 0.000 3.165 63 V HA -0.024 4.065 4.120 -0.051 0.000 0.231 63 V C 0.742 176.784 176.094 -0.086 0.000 1.365 63 V CA 1.447 63.734 62.300 -0.022 0.000 1.286 63 V CB 1.631 33.435 31.823 -0.031 0.000 1.081 63 V HN 0.140 8.181 8.190 0.105 0.213 0.477 64 F N -0.571 119.342 119.950 -0.063 0.000 2.179 64 F HA -0.033 4.472 4.527 -0.038 0.000 0.292 64 F C 0.590 176.411 175.800 0.036 0.000 1.089 64 F CA 2.482 60.451 58.000 -0.052 0.000 1.295 64 F CB 0.981 39.863 39.000 -0.195 0.000 1.041 64 F HN 0.423 8.825 8.300 0.353 0.110 0.487 65 G N -3.575 105.384 108.800 0.266 0.000 2.270 65 G HA2 -0.184 3.925 3.960 0.130 0.000 0.268 65 G HA3 -0.184 3.886 3.960 0.184 0.000 0.268 65 G C -3.195 171.858 174.900 0.254 0.000 1.312 65 G CA -0.769 44.453 45.100 0.204 0.000 1.050 65 G HN -0.880 7.481 8.290 0.257 0.083 0.474 66 P HA 0.160 4.630 4.420 0.082 0.000 0.274 66 P C -0.664 176.583 177.300 -0.088 0.000 1.260 66 P CA -0.858 62.283 63.100 0.068 0.000 0.793 66 P CB 1.033 32.751 31.700 0.029 0.000 1.048 67 S N -0.681 114.928 115.700 -0.153 0.000 2.523 67 S HA -0.019 3.911 4.470 -1.002 -0.061 0.275 67 S C 0.185 174.617 174.600 -0.281 0.000 1.281 67 S CA -0.437 57.537 58.200 -0.376 0.000 1.050 67 S CB 0.954 64.125 63.200 -0.048 0.000 0.937 67 S HN -0.045 8.245 8.310 -0.033 0.000 0.492 68 I N 3.154 123.499 120.570 -0.375 0.000 2.938 68 I HA -0.046 4.056 4.170 -0.113 0.000 0.285 68 I C 0.377 176.463 176.117 -0.052 0.000 1.182 68 I CA -0.034 61.173 61.300 -0.155 0.000 1.388 68 I CB 0.182 38.113 38.000 -0.115 0.000 1.390 68 I HN 0.057 7.870 8.210 -0.662 0.000 0.600 69 M N 2.313 121.910 119.600 -0.004 0.000 2.464 69 M HA 0.281 4.976 4.480 0.069 -0.174 0.308 69 M C -0.307 176.028 176.300 0.058 0.000 1.127 69 M CA -1.207 54.124 55.300 0.051 0.000 0.913 69 M CB 3.323 35.963 32.600 0.065 0.000 1.689 69 M HN -0.136 8.149 8.290 -0.009 0.000 0.445 70 K N 0.581 121.038 120.400 0.095 0.000 2.170 70 K HA -0.166 4.314 4.320 -0.077 -0.206 0.241 70 K C 0.456 177.059 176.600 0.004 0.000 1.071 70 K CA 0.599 56.871 56.287 -0.026 0.000 0.822 70 K CB 0.431 32.801 32.500 -0.217 0.000 1.097 70 K HN 0.259 8.609 8.250 0.168 0.000 0.522 71 N N -0.042 118.583 118.700 -0.125 0.000 2.436 71 N HA -0.079 4.701 4.740 0.068 0.000 0.178 71 N C 0.061 175.652 175.510 0.135 0.000 1.026 71 N CA 0.550 53.603 53.050 0.006 0.000 0.880 71 N CB 0.227 38.698 38.487 -0.027 0.000 1.061 71 N HN 0.275 8.469 8.380 -0.309 0.000 0.434 72 W N -4.153 117.177 121.300 0.049 0.000 7.062 72 W HA -0.327 4.356 4.660 0.038 0.000 0.409 72 W C -0.774 175.774 176.519 0.050 0.000 1.561 72 W CA 0.189 57.556 57.345 0.037 0.000 1.149 72 W CB -2.458 27.006 29.460 0.007 0.000 2.750 72 W HN -0.099 7.795 8.180 -0.477 0.000 1.626 73 H N 0.686 119.837 119.070 0.136 0.000 2.882 73 H HA 0.065 4.685 4.556 0.107 0.000 0.258 73 H C -0.340 175.039 175.328 0.085 0.000 1.579 73 H CA -0.340 55.764 56.048 0.094 0.000 1.340 73 H CB -0.199 29.589 29.762 0.043 0.000 1.645 73 H HN -0.249 8.164 8.280 0.225 0.002 0.541 74 S N 7.237 123.047 115.700 0.183 0.000 2.269 74 S HA 0.124 4.707 4.470 0.188 0.000 0.194 74 S C -0.885 173.770 174.600 0.092 0.000 1.547 74 S CA -0.595 57.701 58.200 0.160 0.000 1.186 74 S CB -0.399 62.895 63.200 0.156 0.000 1.069 74 S HN -0.022 8.357 8.310 0.115 0.000 0.473 75 G N 3.364 112.232 108.800 0.114 0.000 2.663 75 G HA2 -0.231 3.778 3.960 0.082 0.000 0.686 75 G HA3 -0.231 3.752 3.960 0.038 0.000 0.686 75 G C -3.103 171.791 174.900 -0.010 0.000 1.246 75 G CA -1.113 44.022 45.100 0.058 0.000 0.795 75 G HN -0.227 8.196 8.290 0.222 0.000 0.627 76 P HA 0.147 4.544 4.420 -0.038 0.000 0.271 76 P C -0.306 176.969 177.300 -0.042 0.000 1.216 76 P CA -0.431 62.658 63.100 -0.019 0.000 0.771 76 P CB 0.604 32.312 31.700 0.013 0.000 0.864 77 S N 2.218 117.880 115.700 -0.063 0.000 2.561 77 S HA -0.108 4.326 4.470 -0.061 0.000 0.294 77 S C 0.650 175.232 174.600 -0.030 0.000 1.294 77 S CA 0.809 58.978 58.200 -0.052 0.000 1.055 77 S CB 0.613 63.783 63.200 -0.049 0.000 0.819 77 S HN -0.143 8.121 8.310 -0.077 0.000 0.503 78 S N 4.061 119.745 115.700 -0.028 0.000 2.484 78 S HA 0.203 4.663 4.470 -0.015 0.000 0.242 78 S C -0.341 174.248 174.600 -0.019 0.000 1.158 78 S CA -0.234 57.954 58.200 -0.020 0.000 1.162 78 S CB -0.420 62.769 63.200 -0.019 0.000 0.850 78 S HN 0.432 8.721 8.310 -0.034 0.000 0.477 79 G N 0.000 108.789 108.800 -0.019 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 79 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 79 G HN 0.000 8.205 8.290 -0.020 0.073 0.925