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 2dj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKPI KIRGPSHCAG CKEEIKHGQS LLALDKQWHV SCFKCQTCSV DATA SEQUENCE ILTGEYISKD GVPYCESDYH AQFGSGPSSG 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 1.588 117.288 115.700 -0.000 0.000 2.737 2 S HA 0.420 4.890 4.470 -0.000 0.000 0.269 2 S C -1.394 173.206 174.600 -0.000 0.000 1.150 2 S CA 0.504 58.704 58.200 -0.000 0.000 1.077 2 S CB 1.124 64.324 63.200 -0.000 0.000 1.075 2 S HN 0.091 8.401 8.310 -0.000 0.000 0.476 3 S N 2.044 117.743 115.700 -0.000 0.000 2.550 3 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 3 S C -1.376 173.224 174.600 -0.000 0.000 1.145 3 S CA 0.760 58.960 58.200 -0.000 0.000 0.852 3 S CB 1.109 64.309 63.200 -0.000 0.000 1.119 3 S HN 0.075 8.385 8.310 -0.000 0.000 0.465 4 G N 2.714 111.514 108.800 -0.001 0.000 3.162 4 G HA2 0.199 4.158 3.960 -0.001 0.000 0.599 4 G HA3 0.199 4.158 3.960 -0.001 0.000 0.599 4 G C -2.210 172.690 174.900 -0.001 0.000 1.335 4 G CA -0.762 44.337 45.100 -0.001 0.000 1.091 4 G HN 0.470 8.760 8.290 -0.001 0.000 0.570 5 S N 2.579 118.278 115.700 -0.001 0.000 2.626 5 S HA 0.224 4.693 4.470 -0.001 0.000 0.275 5 S C -0.890 173.710 174.600 -0.001 0.000 1.175 5 S CA 0.021 58.221 58.200 -0.001 0.000 0.982 5 S CB 0.946 64.146 63.200 -0.001 0.000 1.093 5 S HN -0.012 8.298 8.310 -0.001 0.000 0.472 6 S N 4.824 120.523 115.700 -0.001 0.000 2.579 6 S HA 0.429 4.899 4.470 -0.001 0.000 0.272 6 S C -1.315 173.284 174.600 -0.001 0.000 1.141 6 S CA 0.402 58.601 58.200 -0.001 0.000 0.843 6 S CB 2.604 65.803 63.200 -0.001 0.000 1.122 6 S HN 0.188 8.497 8.310 -0.001 0.000 0.468 7 G N 1.454 110.253 108.800 -0.002 0.000 1.956 7 G HA2 0.103 4.062 3.960 -0.001 0.000 0.189 7 G HA3 0.103 4.062 3.960 -0.001 0.000 0.189 7 G C -2.245 172.654 174.900 -0.002 0.000 1.568 7 G CA -0.640 44.459 45.100 -0.002 0.000 1.002 7 G HN 0.133 8.422 8.290 -0.002 0.000 0.653 8 K N 3.110 123.509 120.400 -0.002 0.000 2.422 8 K HA 0.440 4.759 4.320 -0.003 0.000 0.251 8 K C -2.144 174.454 176.600 -0.002 0.000 0.933 8 K CA -1.977 54.308 56.287 -0.003 0.000 0.798 8 K CB 1.450 33.948 32.500 -0.003 0.000 1.238 8 K HN -0.043 8.206 8.250 -0.002 0.000 0.428 9 P HA 0.035 4.455 4.420 -0.001 0.000 0.271 9 P C -0.952 176.347 177.300 -0.002 0.000 1.216 9 P CA -0.418 62.680 63.100 -0.002 0.000 0.771 9 P CB 0.702 32.400 31.700 -0.004 0.000 0.864 10 I N 3.139 123.709 120.570 0.001 0.000 2.396 10 I HA -0.042 4.130 4.170 0.003 0.000 0.289 10 I C -0.321 175.801 176.117 0.007 0.000 1.056 10 I CA -0.787 60.515 61.300 0.003 0.000 1.365 10 I CB 0.910 38.912 38.000 0.004 0.000 1.407 10 I HN 0.098 8.308 8.210 0.001 0.000 0.509 11 K N 9.593 129.999 120.400 0.010 0.000 2.862 11 K HA 0.106 4.432 4.320 0.010 0.000 0.229 11 K C -0.733 175.899 176.600 0.053 0.000 1.107 11 K CA -0.174 56.123 56.287 0.016 0.000 1.222 11 K CB -1.431 31.066 32.500 -0.006 0.000 1.067 11 K HN 0.509 8.763 8.250 0.008 0.000 0.464 12 I N -5.928 114.665 120.570 0.038 0.000 3.752 12 I HA -0.060 4.141 4.170 0.052 0.000 0.313 12 I C -0.727 175.411 176.117 0.035 0.000 1.304 12 I CA -1.234 60.088 61.300 0.037 0.000 1.171 12 I CB -0.828 37.178 38.000 0.011 0.000 1.038 12 I HN -0.936 7.180 8.210 0.023 0.108 0.427 13 R N 0.385 120.918 120.500 0.054 0.000 2.296 13 R HA 0.024 4.374 4.340 0.016 0.000 0.323 13 R C 0.575 176.911 176.300 0.060 0.000 1.067 13 R CA -0.759 55.365 56.100 0.040 0.000 0.946 13 R CB -0.958 29.360 30.300 0.031 0.000 0.991 13 R HN -0.613 7.582 8.270 0.061 0.112 0.448 14 G N 4.505 113.307 108.800 0.003 0.000 2.274 14 G HA2 -0.373 3.551 3.960 -0.059 0.000 0.251 14 G HA3 -0.373 3.734 3.960 -0.027 -0.164 0.251 14 G C -1.937 172.921 174.900 -0.070 0.000 0.836 14 G CA -0.805 44.276 45.100 -0.030 0.000 1.246 14 G HN 0.392 8.675 8.290 -0.011 0.000 0.355 15 P HA 0.015 3.984 4.420 -0.751 0.000 0.296 15 P C -0.241 176.748 177.300 -0.518 0.000 1.295 15 P CA -0.667 62.164 63.100 -0.449 0.000 0.754 15 P CB 0.691 32.238 31.700 -0.256 0.000 1.311 16 S N -5.382 109.991 115.700 -0.546 0.000 3.783 16 S HA -0.330 3.949 4.470 -0.319 0.000 0.360 16 S C -0.711 173.683 174.600 -0.344 0.000 1.006 16 S CA 1.069 59.050 58.200 -0.364 0.000 1.115 16 S CB -1.018 62.049 63.200 -0.221 0.000 0.893 16 S HN 0.230 8.213 8.310 -0.546 0.000 0.475 17 H N -2.640 116.340 119.070 -0.149 0.000 2.871 17 H HA -0.236 4.350 4.556 -0.138 -0.113 0.355 17 H C 0.462 175.622 175.328 -0.279 0.000 1.092 17 H CA 0.257 56.204 56.048 -0.170 0.000 1.420 17 H CB 0.226 29.908 29.762 -0.133 0.000 1.400 17 H HN -0.380 7.328 8.280 -0.954 0.000 0.604 18 C N 2.712 121.878 119.300 -0.223 0.000 2.523 18 C HA -0.224 4.164 4.460 -0.517 -0.238 0.406 18 C C 1.046 175.771 174.990 -0.441 0.000 1.449 18 C CA 0.277 59.023 59.018 -0.452 0.000 1.588 18 C CB -0.157 27.170 27.740 -0.688 0.000 2.514 18 C HN 0.206 8.224 8.230 -0.146 0.124 0.606 19 A N 6.818 129.163 122.820 -0.791 0.000 2.291 19 A HA 0.052 4.027 4.320 -0.576 0.000 0.220 19 A C -0.635 176.512 177.584 -0.727 0.000 1.262 19 A CA 0.715 52.162 52.037 -0.983 0.000 0.867 19 A CB -0.687 17.283 19.000 -1.716 0.000 0.888 19 A HN 0.284 7.835 8.150 -0.998 0.000 0.487 20 G N -4.048 104.603 108.800 -0.249 0.000 2.759 20 G HA2 0.319 4.441 3.960 0.269 0.000 0.197 20 G HA3 0.319 4.490 3.960 0.351 0.000 0.197 20 G C -0.152 174.792 174.900 0.074 0.000 1.067 20 G CA 0.368 45.557 45.100 0.149 0.000 0.742 20 G HN -0.492 7.495 8.290 -0.298 0.125 0.651 21 C N -2.490 116.816 119.300 0.009 0.000 3.559 21 C HA 0.334 4.822 4.460 0.046 0.000 0.314 21 C C -0.156 174.828 174.990 -0.010 0.000 1.419 21 C CA -1.958 57.081 59.018 0.035 0.000 1.775 21 C CB 0.418 28.222 27.740 0.107 0.000 2.430 21 C HN -0.841 7.348 8.230 -0.068 0.000 0.686 22 K N -0.745 119.614 120.400 -0.069 0.000 3.162 22 K HA -0.343 4.057 4.320 -0.092 -0.135 0.268 22 K C -1.680 174.884 176.600 -0.059 0.000 1.062 22 K CA 1.001 57.241 56.287 -0.079 0.000 0.769 22 K CB -2.602 29.850 32.500 -0.079 0.000 1.274 22 K HN 0.038 8.135 8.250 -0.116 0.084 0.478 23 E N -1.829 118.362 120.200 -0.013 0.000 2.210 23 E HA 0.171 4.531 4.350 0.016 0.000 0.266 23 E C -1.124 175.547 176.600 0.118 0.000 0.883 23 E CA -1.894 54.547 56.400 0.068 0.000 0.761 23 E CB 3.334 33.154 29.700 0.201 0.000 1.156 23 E HN -0.320 8.000 8.360 -0.068 0.000 0.412 24 E N 5.988 126.277 120.200 0.148 0.000 2.493 24 E HA -0.195 4.323 4.350 0.280 0.000 0.255 24 E C -0.642 176.038 176.600 0.133 0.000 0.999 24 E CA 0.964 57.480 56.400 0.193 0.000 0.934 24 E CB 0.448 30.242 29.700 0.156 0.000 0.940 24 E HN 0.494 8.907 8.360 0.088 0.000 0.473 25 I N 9.491 130.113 120.570 0.087 0.000 2.206 25 I HA -0.034 4.287 4.170 0.252 0.000 0.292 25 I C -0.538 175.589 176.117 0.017 0.000 1.156 25 I CA 0.250 61.621 61.300 0.120 0.000 1.356 25 I CB -1.671 36.377 38.000 0.080 0.000 1.494 25 I HN 0.537 8.764 8.210 0.028 0.000 0.601 26 K N 3.713 124.087 120.400 -0.043 0.000 2.362 26 K HA 0.117 4.383 4.320 -0.090 0.000 0.203 26 K C 0.869 177.388 176.600 -0.134 0.000 1.198 26 K CA 0.179 56.377 56.287 -0.148 0.000 0.908 26 K CB 1.040 33.363 32.500 -0.295 0.000 1.236 26 K HN -0.380 7.820 8.250 -0.026 0.035 0.487 27 H N -1.774 117.311 119.070 0.025 0.000 2.448 27 H HA 0.059 4.619 4.556 0.006 0.000 0.292 27 H C 0.856 176.182 175.328 -0.003 0.000 1.035 27 H CA 1.109 57.162 56.048 0.007 0.000 1.349 27 H CB 0.591 30.353 29.762 0.000 0.000 1.425 27 H HN 0.108 8.286 8.280 -0.170 0.000 0.539 28 G N -0.676 108.183 108.800 0.098 0.000 2.641 28 G HA2 0.059 4.035 3.960 0.027 0.000 0.239 28 G HA3 0.059 3.994 3.960 -0.042 0.000 0.239 28 G C -1.847 173.085 174.900 0.053 0.000 1.402 28 G CA -0.383 44.735 45.100 0.031 0.000 1.046 28 G HN -0.214 8.133 8.290 0.096 0.000 0.565 29 Q N -1.691 118.145 119.800 0.060 0.000 2.359 29 Q HA 0.248 4.628 4.340 0.066 0.000 0.275 29 Q C -1.338 174.757 176.000 0.158 0.000 1.082 29 Q CA -0.511 55.342 55.803 0.084 0.000 0.849 29 Q CB 2.848 31.621 28.738 0.058 0.000 1.377 29 Q HN 0.040 8.323 8.270 0.023 0.000 0.452 30 S N -0.436 115.326 115.700 0.103 0.000 2.677 30 S HA 0.566 5.236 4.470 0.151 -0.109 0.304 30 S C -1.341 173.290 174.600 0.052 0.000 1.108 30 S CA -1.953 56.301 58.200 0.089 0.000 0.944 30 S CB 3.140 66.354 63.200 0.023 0.000 1.127 30 S HN 0.113 8.462 8.310 0.065 0.000 0.511 31 L N 1.328 122.569 121.223 0.030 0.000 2.406 31 L HA 0.283 4.607 4.340 -0.028 0.000 0.272 31 L C -1.589 175.223 176.870 -0.097 0.000 0.980 31 L CA -0.857 53.957 54.840 -0.044 0.000 0.831 31 L CB 3.064 45.070 42.059 -0.088 0.000 1.253 31 L HN 0.442 8.704 8.230 0.046 -0.005 0.406 32 L N 5.955 127.125 121.223 -0.088 0.000 2.418 32 L HA 0.155 4.639 4.340 -0.025 -0.159 0.274 32 L C -0.129 176.644 176.870 -0.162 0.000 1.135 32 L CA 0.078 54.878 54.840 -0.067 0.000 0.870 32 L CB -1.319 40.727 42.059 -0.023 0.000 1.154 32 L HN 0.332 8.527 8.230 -0.059 0.000 0.462 33 A N 5.043 127.787 122.820 -0.128 0.000 2.518 33 A HA 0.182 4.501 4.320 -0.003 0.000 0.295 33 A C -1.390 176.253 177.584 0.097 0.000 1.052 33 A CA 0.082 51.999 52.037 -0.200 0.000 0.824 33 A CB 2.655 20.936 19.000 -1.198 0.000 1.325 33 A HN 0.109 8.272 8.150 0.021 0.000 0.394 34 L N 2.306 123.632 121.223 0.173 0.000 3.608 34 L HA -0.347 4.096 4.340 0.173 0.000 0.422 34 L C -1.084 175.897 176.870 0.185 0.000 1.260 34 L CA 0.937 55.902 54.840 0.209 0.000 0.889 34 L CB -1.242 40.985 42.059 0.280 0.000 1.821 34 L HN 1.165 9.507 8.230 0.186 0.000 0.884 35 D N -6.182 114.289 120.400 0.119 0.000 2.882 35 D HA -0.303 4.365 4.640 0.047 0.000 0.229 35 D C -0.805 175.530 176.300 0.058 0.000 1.167 35 D CA 1.690 55.732 54.000 0.070 0.000 0.759 35 D CB -0.731 40.101 40.800 0.053 0.000 1.088 35 D HN 0.252 8.685 8.370 0.105 0.000 0.425 36 K N -3.024 117.447 120.400 0.119 0.000 2.349 36 K HA 0.339 4.601 4.320 -0.097 0.000 0.243 36 K C -2.131 174.433 176.600 -0.060 0.000 1.058 36 K CA -1.430 54.855 56.287 -0.004 0.000 0.871 36 K CB 4.092 36.587 32.500 -0.008 0.000 1.337 36 K HN -0.689 7.519 8.250 0.198 0.160 0.469 37 Q N 0.126 119.710 119.800 -0.359 0.000 2.327 37 Q HA 0.449 4.915 4.340 -0.053 -0.157 0.270 37 Q C -1.248 174.473 176.000 -0.464 0.000 1.022 37 Q CA -1.100 54.549 55.803 -0.257 0.000 0.773 37 Q CB 2.572 31.185 28.738 -0.207 0.000 1.251 37 Q HN 0.436 8.388 8.270 -0.530 0.000 0.457 38 W N 3.082 124.243 121.300 -0.233 0.000 2.781 38 W HA 0.374 4.893 4.660 -0.234 0.000 0.345 38 W C 0.134 176.590 176.519 -0.105 0.000 1.085 38 W CA -2.036 55.191 57.345 -0.196 0.000 1.198 38 W CB 2.226 31.602 29.460 -0.139 0.000 1.423 38 W HN 0.550 8.873 8.180 0.239 0.000 0.532 39 H N -1.117 118.084 119.070 0.218 0.000 2.703 39 H HA 0.010 4.800 4.556 0.093 -0.178 0.377 39 H C 1.962 177.377 175.328 0.145 0.000 1.392 39 H CA 0.127 56.257 56.048 0.137 0.000 1.458 39 H CB 1.060 30.889 29.762 0.112 0.000 1.529 39 H HN -0.211 8.120 8.280 0.085 0.000 0.619 40 V N 0.058 120.118 119.914 0.244 0.000 3.217 40 V HA -0.167 4.046 4.120 0.155 0.000 0.264 40 V C 0.102 176.280 176.094 0.140 0.000 1.135 40 V CA 2.618 65.010 62.300 0.154 0.000 1.142 40 V CB -0.163 31.716 31.823 0.093 0.000 0.754 40 V HN 0.646 8.970 8.190 0.225 0.000 0.484 41 S N -5.679 110.117 115.700 0.160 0.000 2.749 41 S HA 0.092 4.616 4.470 0.090 0.000 0.246 41 S C -0.693 173.998 174.600 0.153 0.000 1.023 41 S CA -0.499 57.773 58.200 0.118 0.000 1.012 41 S CB -0.975 62.269 63.200 0.074 0.000 0.942 41 S HN -0.082 8.298 8.310 0.211 0.057 0.531 42 C N 0.118 119.556 119.300 0.230 0.000 2.937 42 C HA 0.327 4.900 4.460 0.189 0.000 0.426 42 C C -0.641 174.499 174.990 0.249 0.000 1.321 42 C CA 0.885 60.054 59.018 0.252 0.000 2.082 42 C CB 1.422 29.358 27.740 0.327 0.000 2.834 42 C HN -0.688 7.535 8.230 0.270 0.169 0.593 43 F N 4.857 124.829 119.950 0.038 0.000 2.487 43 F HA -0.128 4.203 4.527 -0.327 0.000 0.364 43 F C -1.963 173.705 175.800 -0.221 0.000 1.126 43 F CA 0.006 57.886 58.000 -0.200 0.000 1.135 43 F CB -0.504 38.332 39.000 -0.274 0.000 1.127 43 F HN -0.732 7.786 8.300 0.363 0.000 0.559 44 K N 3.238 123.308 120.400 -0.550 0.000 2.548 44 K HA 0.390 4.485 4.320 -0.558 -0.110 0.282 44 K C -1.820 174.486 176.600 -0.490 0.000 1.006 44 K CA -2.315 53.686 56.287 -0.477 0.000 0.892 44 K CB 2.856 35.237 32.500 -0.198 0.000 1.499 44 K HN -0.606 7.352 8.250 -0.487 0.000 0.433 45 C N 0.789 119.891 119.300 -0.330 0.000 2.867 45 C HA -0.196 4.254 4.460 -0.301 -0.170 0.385 45 C C 1.440 176.319 174.990 -0.184 0.000 1.270 45 C CA 1.710 60.598 59.018 -0.216 0.000 2.000 45 C CB 1.083 28.811 27.740 -0.021 0.000 2.664 45 C HN 0.308 8.326 8.230 -0.265 0.053 0.730 46 Q N 1.861 121.568 119.800 -0.154 0.000 2.350 46 Q HA 0.170 4.462 4.340 -0.080 0.000 0.225 46 Q C 0.232 176.311 176.000 0.132 0.000 0.878 46 Q CA 1.799 57.559 55.803 -0.071 0.000 0.935 46 Q CB 0.466 29.061 28.738 -0.238 0.000 1.099 46 Q HN 0.666 8.856 8.270 -0.134 0.000 0.527 47 T N 0.201 114.896 114.554 0.235 0.000 3.046 47 T HA 0.029 4.471 4.350 0.154 0.000 0.242 47 T C 0.728 175.486 174.700 0.095 0.000 1.018 47 T CA 2.918 65.126 62.100 0.180 0.000 1.131 47 T CB 1.332 70.313 68.868 0.188 0.000 0.904 47 T HN -0.378 8.033 8.240 0.286 0.000 0.459 48 C N -1.655 117.695 119.300 0.084 0.000 3.019 48 C HA 0.301 4.784 4.460 0.039 0.000 0.295 48 C C -0.354 174.646 174.990 0.018 0.000 1.256 48 C CA -2.100 56.944 59.018 0.044 0.000 1.706 48 C CB 1.503 29.269 27.740 0.044 0.000 2.153 48 C HN -0.256 8.071 8.230 0.113 -0.029 0.618 49 S N 0.651 116.351 115.700 0.000 0.000 3.797 49 S HA -0.460 4.149 4.470 -0.065 -0.178 0.374 49 S C -1.339 173.235 174.600 -0.043 0.000 0.970 49 S CA 0.429 58.610 58.200 -0.032 0.000 1.177 49 S CB -1.248 61.948 63.200 -0.007 0.000 0.891 49 S HN -0.251 7.994 8.310 0.012 0.073 0.491 50 V N 0.233 120.109 119.914 -0.064 0.000 2.398 50 V HA 0.142 4.236 4.120 -0.042 0.000 0.286 50 V C -0.568 175.457 176.094 -0.116 0.000 1.026 50 V CA -2.215 60.048 62.300 -0.062 0.000 0.868 50 V CB 2.687 34.489 31.823 -0.035 0.000 0.982 50 V HN -0.736 7.462 8.190 -0.071 -0.050 0.443 51 I N 8.675 129.193 120.570 -0.087 0.000 2.906 51 I HA -0.214 4.072 4.170 -0.136 -0.198 0.301 51 I C -0.092 175.946 176.117 -0.132 0.000 1.221 51 I CA 0.972 62.212 61.300 -0.101 0.000 1.435 51 I CB -1.236 36.745 38.000 -0.031 0.000 1.345 51 I HN 0.441 8.620 8.210 -0.052 0.000 0.558 52 L N 7.146 128.225 121.223 -0.241 0.000 2.276 52 L HA 0.268 4.538 4.340 -0.116 0.000 0.286 52 L C -0.540 176.303 176.870 -0.044 0.000 1.024 52 L CA -0.392 54.313 54.840 -0.224 0.000 0.826 52 L CB -0.401 41.320 42.059 -0.563 0.000 1.211 52 L HN -0.127 7.905 8.230 -0.330 0.000 0.422 53 T N -0.316 114.255 114.554 0.028 0.000 3.115 53 T HA 0.114 4.528 4.350 0.107 0.000 0.256 53 T C 1.300 176.055 174.700 0.092 0.000 0.970 53 T CA -0.067 62.079 62.100 0.075 0.000 1.010 53 T CB 1.236 70.137 68.868 0.054 0.000 1.151 53 T HN 0.079 8.328 8.240 0.014 0.000 0.479 54 G N 2.555 111.399 108.800 0.072 0.000 2.547 54 G HA2 -0.062 3.935 3.960 0.063 0.000 0.214 54 G HA3 -0.062 3.927 3.960 0.048 0.000 0.214 54 G C -0.695 174.265 174.900 0.100 0.000 1.254 54 G CA -0.044 45.097 45.100 0.069 0.000 0.817 54 G HN 0.332 8.653 8.290 0.051 0.000 0.551 55 E N -0.855 119.406 120.200 0.102 0.000 2.343 55 E HA 0.268 4.694 4.350 0.127 0.000 0.270 55 E C -1.995 174.714 176.600 0.182 0.000 0.895 55 E CA -0.589 55.876 56.400 0.108 0.000 0.767 55 E CB 2.503 32.220 29.700 0.029 0.000 1.248 55 E HN -0.125 8.282 8.360 0.078 0.000 0.440 56 Y N -4.062 116.220 120.300 -0.030 0.000 2.702 56 Y HA 0.231 4.750 4.550 -0.052 0.000 0.336 56 Y C -2.717 173.138 175.900 -0.076 0.000 1.203 56 Y CA -0.538 57.530 58.100 -0.054 0.000 1.072 56 Y CB 1.713 40.122 38.460 -0.085 0.000 1.327 56 Y HN -0.026 8.228 8.280 -0.042 0.000 0.456 57 I N 2.156 122.610 120.570 -0.193 0.000 2.498 57 I HA 0.331 4.159 4.170 -0.569 0.000 0.290 57 I C -1.120 175.013 176.117 0.027 0.000 1.032 57 I CA -0.883 60.186 61.300 -0.385 0.000 1.073 57 I CB 3.153 40.615 38.000 -0.895 0.000 1.251 57 I HN 0.816 8.985 8.210 0.111 0.108 0.426 58 S N 6.339 122.040 115.700 0.002 0.000 2.480 58 S HA 0.400 5.247 4.470 0.291 -0.203 0.286 58 S C -0.504 174.246 174.600 0.248 0.000 1.180 58 S CA -0.842 57.484 58.200 0.211 0.000 1.075 58 S CB 1.201 64.517 63.200 0.193 0.000 0.996 58 S HN 0.372 8.563 8.310 -0.198 0.000 0.487 59 K N 4.046 124.640 120.400 0.325 0.000 2.427 59 K HA 0.251 4.619 4.320 0.080 0.000 0.252 59 K C -0.588 176.100 176.600 0.147 0.000 0.931 59 K CA -1.482 54.914 56.287 0.182 0.000 0.793 59 K CB 3.415 35.940 32.500 0.043 0.000 1.211 59 K HN 0.536 8.884 8.250 0.358 0.117 0.426 60 D N 4.003 124.433 120.400 0.050 0.000 2.845 60 D HA -0.296 4.370 4.640 0.044 0.000 0.229 60 D C 0.016 176.378 176.300 0.103 0.000 1.170 60 D CA 0.997 55.039 54.000 0.070 0.000 0.717 60 D CB -0.469 40.384 40.800 0.088 0.000 1.073 60 D HN 0.548 8.909 8.370 -0.014 0.000 0.424 61 G N -4.454 104.411 108.800 0.109 0.000 2.204 61 G HA2 -0.312 3.725 3.960 0.128 0.000 0.244 61 G HA3 -0.312 3.718 3.960 0.116 0.000 0.244 61 G C -1.560 173.410 174.900 0.118 0.000 1.062 61 G CA -0.169 45.004 45.100 0.121 0.000 0.798 61 G HN 0.060 8.372 8.290 0.105 0.041 0.496 62 V N -0.857 119.108 119.914 0.086 0.000 2.668 62 V HA 0.287 4.358 4.120 -0.081 0.000 0.304 62 V C -2.272 173.652 176.094 -0.285 0.000 1.071 62 V CA -3.837 58.400 62.300 -0.104 0.000 0.894 62 V CB 3.308 35.055 31.823 -0.127 0.000 1.008 62 V HN -0.150 8.086 8.190 0.134 0.035 0.425 63 P HA 0.077 4.528 4.420 0.052 0.000 0.271 63 P C -1.820 175.157 177.300 -0.537 0.000 1.226 63 P CA -0.370 62.527 63.100 -0.338 0.000 0.765 63 P CB -0.176 31.124 31.700 -0.666 0.000 0.835 64 Y N 1.855 122.233 120.300 0.130 0.000 2.581 64 Y HA 0.246 4.830 4.550 0.058 0.000 0.345 64 Y C -0.351 175.632 175.900 0.138 0.000 1.036 64 Y CA -1.520 56.669 58.100 0.147 0.000 1.042 64 Y CB 4.574 43.226 38.460 0.321 0.000 1.289 64 Y HN 0.454 8.814 8.280 0.293 0.096 0.471 65 C N -1.780 117.698 119.300 0.295 0.000 2.347 65 C HA 0.458 5.005 4.460 0.145 0.000 0.366 65 C C 0.841 175.962 174.990 0.219 0.000 1.241 65 C CA -2.940 56.186 59.018 0.179 0.000 2.360 65 C CB 3.215 31.014 27.740 0.098 0.000 2.290 65 C HN 0.300 8.734 8.230 0.339 0.000 0.587 66 E N -0.163 120.116 120.200 0.132 0.000 2.463 66 E HA -0.276 4.273 4.350 0.332 0.000 0.201 66 E C 0.360 177.024 176.600 0.108 0.000 1.045 66 E CA 2.192 58.669 56.400 0.128 0.000 0.872 66 E CB -0.738 28.921 29.700 -0.069 0.000 0.797 66 E HN 0.575 8.984 8.360 0.081 0.000 0.538 67 S N -1.204 114.568 115.700 0.120 0.000 2.310 67 S HA 0.005 4.507 4.470 0.053 0.000 0.205 67 S C 1.095 175.783 174.600 0.146 0.000 1.020 67 S CA 2.024 60.281 58.200 0.095 0.000 0.939 67 S CB 0.987 64.222 63.200 0.059 0.000 0.919 67 S HN -0.796 7.493 8.310 0.124 0.096 0.501 68 D N 2.276 122.764 120.400 0.146 0.000 2.087 68 D HA -0.281 4.391 4.640 0.054 0.000 0.192 68 D C 2.088 178.454 176.300 0.110 0.000 0.993 68 D CA 3.259 57.320 54.000 0.102 0.000 0.828 68 D CB -0.140 40.727 40.800 0.111 0.000 0.968 68 D HN -0.742 7.717 8.370 0.149 0.000 0.448 69 Y N 0.163 120.501 120.300 0.064 0.000 2.030 69 Y HA -0.602 3.938 4.550 -0.017 0.000 0.272 69 Y C 1.624 177.582 175.900 0.098 0.000 1.185 69 Y CA 4.104 62.245 58.100 0.069 0.000 1.120 69 Y CB -0.288 38.257 38.460 0.142 0.000 0.955 69 Y HN -0.571 7.920 8.280 0.352 0.000 0.495 70 H N -3.815 115.471 119.070 0.360 0.000 2.489 70 H HA -0.296 4.447 4.556 0.312 0.000 0.293 70 H C 1.236 176.615 175.328 0.084 0.000 1.066 70 H CA 3.113 59.298 56.048 0.229 0.000 1.305 70 H CB 0.087 29.939 29.762 0.150 0.000 1.386 70 H HN 0.069 8.740 8.280 0.651 0.000 0.551 71 A N -2.523 120.380 122.820 0.137 0.000 2.147 71 A HA -0.009 4.330 4.320 0.032 0.000 0.211 71 A C 1.400 178.923 177.584 -0.102 0.000 1.160 71 A CA 1.356 53.405 52.037 0.020 0.000 0.781 71 A CB -0.248 18.762 19.000 0.017 0.000 0.842 71 A HN 0.180 8.236 8.150 0.170 0.196 0.475 72 Q N -2.041 117.649 119.800 -0.184 0.000 2.063 72 Q HA -0.092 3.990 4.340 -0.432 0.000 0.194 72 Q C 1.681 177.293 176.000 -0.646 0.000 0.974 72 Q CA 2.765 58.282 55.803 -0.477 0.000 0.827 72 Q CB 1.348 29.712 28.738 -0.622 0.000 0.902 72 Q HN 0.110 8.071 8.270 -0.098 0.251 0.462 73 F N -5.742 113.996 119.950 -0.353 0.000 2.720 73 F HA 0.151 4.548 4.527 -0.217 0.000 0.301 73 F C 1.444 177.129 175.800 -0.192 0.000 1.103 73 F CA -0.026 57.794 58.000 -0.299 0.000 1.291 73 F CB 0.829 39.568 39.000 -0.435 0.000 1.086 73 F HN -0.296 7.929 8.300 -0.124 0.000 0.592 74 G N -0.789 108.017 108.800 0.010 0.000 2.394 74 G HA2 -0.180 3.781 3.960 0.001 0.000 0.215 74 G HA3 -0.180 3.847 3.960 0.031 -0.048 0.215 74 G C -0.375 174.542 174.900 0.029 0.000 1.165 74 G CA 0.276 45.387 45.100 0.018 0.000 0.784 74 G HN -0.543 7.683 8.290 -0.012 0.058 0.535 75 S N 0.154 115.858 115.700 0.008 0.000 2.480 75 S HA 0.062 4.542 4.470 0.018 0.000 0.286 75 S C -0.633 173.946 174.600 -0.035 0.000 1.180 75 S CA -1.072 57.127 58.200 -0.002 0.000 1.075 75 S CB 0.558 63.757 63.200 -0.001 0.000 0.996 75 S HN -0.579 7.724 8.310 -0.011 0.000 0.487 76 G N 4.135 112.921 108.800 -0.022 0.000 2.543 76 G HA2 0.387 4.315 3.960 -0.053 0.000 0.202 76 G HA3 0.387 4.333 3.960 -0.023 0.000 0.202 76 G C -1.965 172.919 174.900 -0.026 0.000 1.897 76 G CA -0.205 44.876 45.100 -0.032 0.000 0.726 76 G HN 0.206 8.492 8.290 -0.007 0.000 0.804 77 P HA 0.232 4.642 4.420 -0.017 0.000 0.275 77 P C 0.338 177.632 177.300 -0.010 0.000 1.270 77 P CA -1.065 62.027 63.100 -0.013 0.000 0.791 77 P CB 0.746 32.441 31.700 -0.008 0.000 1.089 78 S N -0.688 115.007 115.700 -0.009 0.000 2.369 78 S HA -0.252 4.213 4.470 -0.008 0.000 0.225 78 S C 1.773 176.371 174.600 -0.002 0.000 1.043 78 S CA 2.684 60.880 58.200 -0.006 0.000 1.074 78 S CB -0.337 62.859 63.200 -0.006 0.000 0.962 78 S HN 0.196 8.501 8.310 -0.009 0.000 0.433 79 S N 2.781 118.480 115.700 -0.000 0.000 3.122 79 S HA 0.058 4.531 4.470 0.004 0.000 0.249 79 S C -0.705 173.899 174.600 0.007 0.000 1.334 79 S CA -0.263 57.940 58.200 0.004 0.000 1.251 79 S CB -1.318 61.884 63.200 0.004 0.000 1.034 79 S HN -0.054 8.256 8.310 -0.001 0.000 0.478 80 G N 0.000 108.804 108.800 0.007 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 4.027 3.960 0.008 -0.062 0.244 80 G CA 0.000 45.108 45.100 0.013 0.000 0.502 80 G HN 0.000 8.185 8.290 0.004 0.107 0.925