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 1x61_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCGG CGEDVVGDGA GVVALDRVFH VGCFVCSTCR AQLRGQHFYA DATA SEQUENCE VERRAYCEGC YVATLESGPS SG 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 3.956 3.960 -0.007 0.000 0.000 1 G C 0.000 174.895 174.900 -0.008 0.000 0.000 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 2 S N -0.331 115.365 115.700 -0.007 0.000 2.351 2 S HA 0.013 4.479 4.470 -0.007 0.000 0.220 2 S C 0.690 175.285 174.600 -0.008 0.000 1.035 2 S CA 1.408 59.604 58.200 -0.007 0.000 1.031 2 S CB 0.302 63.498 63.200 -0.006 0.000 0.928 2 S HN -0.261 8.045 8.310 -0.006 0.000 0.433 3 S N -0.895 114.800 115.700 -0.008 0.000 2.589 3 S HA 0.437 4.902 4.470 -0.009 0.000 0.265 3 S C -1.408 173.185 174.600 -0.011 0.000 1.342 3 S CA 1.341 59.535 58.200 -0.009 0.000 1.005 3 S CB 0.750 63.945 63.200 -0.008 0.000 0.909 3 S HN 0.090 8.396 8.310 -0.007 0.000 0.555 4 G N 0.779 109.571 108.800 -0.013 0.000 2.348 4 G HA2 -0.129 3.821 3.960 -0.018 0.000 0.606 4 G HA3 -0.129 3.821 3.960 -0.017 0.000 0.606 4 G C -1.896 172.992 174.900 -0.019 0.000 1.466 4 G CA -0.714 44.376 45.100 -0.017 0.000 0.950 4 G HN -0.154 8.128 8.290 -0.012 0.000 0.657 5 S N -0.135 115.550 115.700 -0.025 0.000 2.526 5 S HA 0.460 4.916 4.470 -0.024 0.000 0.293 5 S C -0.615 173.961 174.600 -0.040 0.000 1.092 5 S CA -0.509 57.674 58.200 -0.028 0.000 0.980 5 S CB 1.190 64.374 63.200 -0.028 0.000 1.048 5 S HN -0.027 8.267 8.310 -0.027 0.000 0.483 6 S N 3.692 119.368 115.700 -0.040 0.000 2.730 6 S HA 0.241 4.671 4.470 -0.067 0.000 0.284 6 S C -1.612 172.944 174.600 -0.073 0.000 1.153 6 S CA -0.597 57.569 58.200 -0.055 0.000 0.995 6 S CB 1.688 64.865 63.200 -0.038 0.000 1.058 6 S HN 0.069 8.361 8.310 -0.030 0.000 0.552 7 G N -0.794 107.938 108.800 -0.114 0.000 2.443 7 G HA2 -0.065 4.030 3.960 -0.106 0.000 0.303 7 G HA3 -0.065 3.814 3.960 -0.135 0.000 0.303 7 G C -2.080 172.661 174.900 -0.266 0.000 1.613 7 G CA -0.078 44.934 45.100 -0.146 0.000 0.879 7 G HN -0.205 8.008 8.290 -0.127 0.000 0.632 8 C N 3.733 122.850 119.300 -0.304 0.000 2.225 8 C HA 0.588 4.923 4.460 -0.604 -0.238 0.328 8 C C 1.540 176.287 174.990 -0.406 0.000 1.187 8 C CA -2.517 56.208 59.018 -0.487 0.000 1.665 8 C CB -0.491 26.842 27.740 -0.678 0.000 2.253 8 C HN 0.260 8.181 8.230 -0.203 0.188 0.497 9 G N 7.087 115.480 108.800 -0.679 0.000 2.485 9 G HA2 -0.335 3.451 3.960 -0.290 0.000 0.221 9 G HA3 -0.335 3.153 3.960 -0.788 0.000 0.221 9 G C 0.425 175.280 174.900 -0.075 0.000 1.115 9 G CA 1.579 46.391 45.100 -0.480 0.000 0.751 9 G HN 0.934 8.607 8.290 -1.028 0.000 0.567 10 G N 0.123 108.957 108.800 0.057 0.000 2.547 10 G HA2 -0.262 3.853 3.960 0.258 0.000 0.214 10 G HA3 -0.262 3.859 3.960 0.268 0.000 0.214 10 G C 0.607 175.554 174.900 0.079 0.000 1.254 10 G CA 0.731 45.953 45.100 0.202 0.000 0.817 10 G HN -0.178 8.020 8.290 -0.103 0.030 0.551 11 C N -1.631 117.702 119.300 0.055 0.000 2.522 11 C HA 0.292 4.786 4.460 0.057 0.000 0.280 11 C C 1.375 176.376 174.990 0.018 0.000 1.303 11 C CA 0.186 59.238 59.018 0.057 0.000 1.709 11 C CB 1.287 29.095 27.740 0.114 0.000 2.071 11 C HN -0.314 7.942 8.230 0.044 0.000 0.492 12 G N -0.128 108.657 108.800 -0.024 0.000 2.699 12 G HA2 -0.224 3.783 3.960 -0.079 0.000 0.198 12 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.198 12 G C -0.487 174.396 174.900 -0.028 0.000 1.033 12 G CA -0.258 44.817 45.100 -0.041 0.000 0.728 12 G HN -0.547 7.708 8.290 -0.058 0.000 0.484 13 E N 1.736 121.959 120.200 0.038 0.000 2.458 13 E HA -0.119 4.255 4.350 0.040 0.000 0.264 13 E C -0.991 175.648 176.600 0.065 0.000 1.097 13 E CA 0.345 56.791 56.400 0.076 0.000 0.973 13 E CB 0.540 30.326 29.700 0.143 0.000 0.963 13 E HN -0.193 8.207 8.360 0.066 0.000 0.451 14 D N 0.311 120.746 120.400 0.057 0.000 2.399 14 D HA -0.115 4.515 4.640 -0.016 0.000 0.241 14 D C -0.207 176.178 176.300 0.142 0.000 1.133 14 D CA 0.740 54.764 54.000 0.039 0.000 0.890 14 D CB 0.655 41.467 40.800 0.020 0.000 1.201 14 D HN 0.207 8.606 8.370 0.048 0.000 0.432 15 V N 3.981 123.946 119.914 0.085 0.000 2.318 15 V HA 0.247 4.628 4.120 0.435 0.000 0.271 15 V C -0.907 175.238 176.094 0.084 0.000 1.030 15 V CA -0.339 62.063 62.300 0.170 0.000 0.844 15 V CB -0.046 31.791 31.823 0.022 0.000 1.015 15 V HN 0.226 8.412 8.190 -0.006 0.000 0.460 16 V N 8.032 127.994 119.914 0.080 0.000 2.852 16 V HA 0.276 4.413 4.120 0.028 0.000 0.300 16 V C -1.512 174.593 176.094 0.017 0.000 1.205 16 V CA -0.236 62.084 62.300 0.034 0.000 0.940 16 V CB 2.055 33.889 31.823 0.019 0.000 1.047 16 V HN 0.029 8.280 8.190 0.101 0.000 0.429 17 G N 7.269 116.076 108.800 0.011 0.000 5.338 17 G HA2 0.094 4.051 3.960 -0.005 0.000 0.198 17 G HA3 0.094 4.053 3.960 -0.001 0.000 0.198 17 G C -1.142 173.759 174.900 0.001 0.000 0.708 17 G CA 0.508 45.609 45.100 0.001 0.000 0.626 17 G HN 0.322 8.620 8.290 0.013 0.000 0.419 18 D N -1.608 118.793 120.400 0.001 0.000 2.800 18 D HA -0.216 4.423 4.640 -0.000 0.000 0.232 18 D C 0.475 176.776 176.300 0.002 0.000 1.137 18 D CA 0.634 54.635 54.000 0.000 0.000 0.718 18 D CB -0.704 40.095 40.800 -0.001 0.000 1.084 18 D HN -0.138 8.233 8.370 0.002 0.000 0.432 19 G N -2.895 105.907 108.800 0.004 0.000 2.455 19 G HA2 -0.314 3.648 3.960 0.002 0.000 0.169 19 G HA3 -0.314 3.648 3.960 0.003 0.000 0.169 19 G C -1.668 173.236 174.900 0.008 0.000 1.074 19 G CA -0.505 44.597 45.100 0.004 0.000 0.796 19 G HN -0.068 8.216 8.290 0.005 0.009 0.489 20 A N -1.103 121.726 122.820 0.013 0.000 2.414 20 A HA 0.523 4.855 4.320 0.019 0.000 0.306 20 A C -1.613 175.992 177.584 0.034 0.000 1.054 20 A CA -0.405 51.646 52.037 0.023 0.000 0.724 20 A CB 2.089 21.104 19.000 0.026 0.000 1.267 20 A HN -0.333 7.825 8.150 0.013 0.000 0.418 21 G N -0.739 108.082 108.800 0.035 0.000 2.249 21 G HA2 -0.039 3.962 3.960 0.068 0.000 0.252 21 G HA3 -0.039 3.927 3.960 0.010 0.000 0.252 21 G C -1.889 173.003 174.900 -0.013 0.000 1.697 21 G CA -0.203 44.913 45.100 0.027 0.000 0.916 21 G HN -0.318 7.991 8.290 0.031 0.000 0.725 22 V N 4.635 124.526 119.914 -0.038 0.000 2.333 22 V HA 0.259 4.311 4.120 -0.114 0.000 0.274 22 V C -1.135 174.866 176.094 -0.155 0.000 1.028 22 V CA -1.259 60.958 62.300 -0.139 0.000 0.851 22 V CB 1.013 32.674 31.823 -0.270 0.000 1.000 22 V HN 0.370 8.556 8.190 -0.007 0.000 0.456 23 V N 9.364 129.204 119.914 -0.123 0.000 2.383 23 V HA 0.552 4.879 4.120 -0.032 -0.226 0.275 23 V C -0.500 175.556 176.094 -0.064 0.000 1.036 23 V CA -1.842 60.421 62.300 -0.062 0.000 0.889 23 V CB -0.106 31.697 31.823 -0.034 0.000 0.985 23 V HN 0.378 8.506 8.190 -0.103 0.000 0.459 24 A N 8.600 131.435 122.820 0.025 0.000 2.517 24 A HA 0.277 4.660 4.320 0.105 0.000 0.297 24 A C -1.315 176.400 177.584 0.219 0.000 1.050 24 A CA -0.180 51.902 52.037 0.075 0.000 0.694 24 A CB 1.927 20.831 19.000 -0.162 0.000 1.277 24 A HN 0.088 8.328 8.150 0.151 0.000 0.400 25 L N -0.682 120.652 121.223 0.184 0.000 3.608 25 L HA -0.480 3.944 4.340 0.140 0.000 0.422 25 L C -1.422 175.535 176.870 0.146 0.000 1.260 25 L CA 0.023 54.966 54.840 0.172 0.000 0.889 25 L CB -1.568 40.611 42.059 0.200 0.000 1.821 25 L HN 0.660 8.992 8.230 0.170 0.000 0.884 26 D N -5.848 114.612 120.400 0.101 0.000 2.837 26 D HA -0.285 4.378 4.640 0.038 0.000 0.230 26 D C -0.911 175.414 176.300 0.042 0.000 1.152 26 D CA 1.382 55.416 54.000 0.057 0.000 0.736 26 D CB -0.296 40.532 40.800 0.046 0.000 1.084 26 D HN 0.318 8.744 8.370 0.094 0.000 0.429 27 R N -4.362 116.181 120.500 0.072 0.000 2.885 27 R HA 0.455 4.724 4.340 -0.120 0.000 0.260 27 R C -1.952 174.253 176.300 -0.157 0.000 1.107 27 R CA -2.059 54.005 56.100 -0.060 0.000 0.978 27 R CB 3.861 34.143 30.300 -0.030 0.000 1.227 27 R HN -0.884 7.336 8.270 0.134 0.130 0.473 28 V N -0.281 119.326 119.914 -0.511 0.000 2.531 28 V HA 0.575 4.752 4.120 -0.188 -0.169 0.301 28 V C -1.884 173.733 176.094 -0.794 0.000 1.034 28 V CA -0.950 61.093 62.300 -0.429 0.000 0.865 28 V CB 1.926 33.579 31.823 -0.285 0.000 0.995 28 V HN 0.339 8.127 8.190 -0.669 0.000 0.424 29 F N 3.595 123.419 119.950 -0.209 0.000 2.588 29 F HA 0.484 4.851 4.527 -0.266 0.000 0.314 29 F C -0.732 174.980 175.800 -0.147 0.000 1.069 29 F CA -2.328 55.559 58.000 -0.189 0.000 0.931 29 F CB 4.329 43.316 39.000 -0.023 0.000 1.260 29 F HN 1.023 9.221 8.300 0.017 0.112 0.465 30 H N 2.409 121.587 119.070 0.180 0.000 2.683 30 H HA 0.154 4.745 4.556 0.059 0.000 0.339 30 H C 1.651 177.053 175.328 0.123 0.000 1.081 30 H CA -0.440 55.669 56.048 0.102 0.000 1.432 30 H CB 0.996 30.802 29.762 0.072 0.000 1.462 30 H HN -0.056 8.226 8.280 0.003 0.000 0.557 31 V N 2.635 122.677 119.914 0.213 0.000 2.418 31 V HA -0.454 3.755 4.120 0.147 0.000 0.258 31 V C 0.217 176.400 176.094 0.148 0.000 1.088 31 V CA 3.248 65.637 62.300 0.149 0.000 1.091 31 V CB -0.490 31.387 31.823 0.092 0.000 0.669 31 V HN 0.418 8.729 8.190 0.201 0.000 0.461 32 G N -2.289 106.598 108.800 0.145 0.000 2.408 32 G HA2 -0.182 3.819 3.960 0.069 0.000 0.213 32 G HA3 -0.182 3.826 3.960 0.081 0.000 0.213 32 G C 1.028 175.995 174.900 0.111 0.000 1.177 32 G CA 0.833 45.994 45.100 0.101 0.000 0.802 32 G HN -0.100 8.259 8.290 0.170 0.033 0.533 33 C N 0.350 119.757 119.300 0.179 0.000 2.413 33 C HA -0.173 4.351 4.460 0.106 0.000 0.277 33 C C 1.109 176.164 174.990 0.108 0.000 1.228 33 C CA 2.246 61.361 59.018 0.162 0.000 1.731 33 C CB -0.934 26.951 27.740 0.241 0.000 2.042 33 C HN -0.147 8.172 8.230 0.245 0.058 0.468 34 F N 3.745 123.681 119.950 -0.025 0.000 2.474 34 F HA -0.251 4.058 4.527 -0.363 0.000 0.375 34 F C -1.590 174.077 175.800 -0.222 0.000 1.090 34 F CA 1.562 59.433 58.000 -0.214 0.000 1.044 34 F CB -0.766 38.108 39.000 -0.210 0.000 1.018 34 F HN -0.015 8.490 8.300 0.343 0.000 0.560 35 V N 0.616 120.165 119.914 -0.607 0.000 3.226 35 V HA 0.554 4.474 4.120 -0.505 -0.103 0.304 35 V C -2.318 173.445 176.094 -0.551 0.000 1.336 35 V CA -3.907 58.097 62.300 -0.494 0.000 1.066 35 V CB 2.861 34.545 31.823 -0.231 0.000 1.087 35 V HN -0.525 7.294 8.190 -0.619 0.000 0.451 36 C N -0.885 118.189 119.300 -0.377 0.000 2.758 36 C HA 0.149 4.578 4.460 -0.423 -0.223 0.371 36 C C 1.814 176.622 174.990 -0.303 0.000 1.342 36 C CA 0.473 59.297 59.018 -0.322 0.000 2.257 36 C CB 0.870 28.528 27.740 -0.136 0.000 2.621 36 C HN -0.121 8.008 8.230 -0.284 -0.069 0.730 37 S N 1.247 116.731 115.700 -0.360 0.000 2.503 37 S HA 0.080 4.415 4.470 -0.225 0.000 0.215 37 S C 0.547 175.108 174.600 -0.065 0.000 1.003 37 S CA 1.742 59.779 58.200 -0.272 0.000 0.910 37 S CB 0.483 63.409 63.200 -0.457 0.000 0.790 37 S HN 0.290 8.317 8.310 -0.471 0.000 0.514 38 T N 2.207 116.778 114.554 0.029 0.000 3.031 38 T HA 0.124 4.523 4.350 0.083 0.000 0.236 38 T C 0.695 175.415 174.700 0.034 0.000 1.005 38 T CA 2.676 64.830 62.100 0.090 0.000 1.230 38 T CB 1.100 70.073 68.868 0.174 0.000 0.913 38 T HN -0.686 7.560 8.240 0.010 0.000 0.419 39 C N -2.141 117.178 119.300 0.031 0.000 2.539 39 C HA 0.155 4.623 4.460 0.013 0.000 0.268 39 C C -0.280 174.699 174.990 -0.018 0.000 1.395 39 C CA -0.999 58.026 59.018 0.012 0.000 1.757 39 C CB 0.331 28.085 27.740 0.025 0.000 1.851 39 C HN -0.263 8.001 8.230 0.056 0.000 0.545 40 R N -3.133 117.337 120.500 -0.050 0.000 3.422 40 R HA -0.420 4.067 4.340 -0.131 -0.226 0.267 40 R C -1.066 175.188 176.300 -0.076 0.000 1.074 40 R CA 0.417 56.467 56.100 -0.083 0.000 0.718 40 R CB -3.393 26.871 30.300 -0.060 0.000 1.157 40 R HN -0.119 8.074 8.270 -0.052 0.046 0.440 41 A N -1.736 121.039 122.820 -0.075 0.000 2.322 41 A HA 0.072 4.369 4.320 -0.038 0.000 0.269 41 A C -0.204 177.327 177.584 -0.089 0.000 1.094 41 A CA -0.677 51.326 52.037 -0.056 0.000 0.807 41 A CB 1.687 20.673 19.000 -0.023 0.000 1.047 41 A HN -0.645 7.460 8.150 -0.075 0.000 0.487 42 Q N 1.037 120.805 119.800 -0.052 0.000 2.263 42 Q HA -0.155 4.150 4.340 -0.059 0.000 0.270 42 Q C 0.083 176.058 176.000 -0.042 0.000 1.104 42 Q CA 1.222 56.999 55.803 -0.043 0.000 0.909 42 Q CB -0.486 28.248 28.738 -0.006 0.000 1.214 42 Q HN 0.417 8.668 8.270 -0.031 0.000 0.400 43 L N 3.361 124.531 121.223 -0.089 0.000 2.741 43 L HA 0.205 4.555 4.340 0.018 0.000 0.237 43 L C 0.468 177.468 176.870 0.215 0.000 1.178 43 L CA -0.885 53.929 54.840 -0.044 0.000 0.973 43 L CB -0.611 41.165 42.059 -0.471 0.000 1.255 43 L HN -0.127 8.013 8.230 -0.150 0.000 0.498 44 R N 0.623 121.230 120.500 0.178 0.000 2.153 44 R HA -0.319 4.162 4.340 0.234 0.000 0.252 44 R C 0.016 176.411 176.300 0.158 0.000 1.158 44 R CA 2.055 58.264 56.100 0.181 0.000 0.975 44 R CB -0.340 30.022 30.300 0.104 0.000 0.871 44 R HN -0.181 8.064 8.270 0.097 0.083 0.450 45 G N -1.280 107.605 108.800 0.142 0.000 3.298 45 G HA2 0.145 4.205 3.960 0.167 0.000 0.303 45 G HA3 0.145 4.153 3.960 0.080 0.000 0.303 45 G C -1.894 173.061 174.900 0.091 0.000 1.668 45 G CA -0.372 44.803 45.100 0.125 0.000 0.733 45 G HN -0.175 8.169 8.290 0.117 0.016 0.453 46 Q N 1.721 121.615 119.800 0.156 0.000 2.841 46 Q HA 0.177 4.449 4.340 -0.113 0.000 0.309 46 Q C -2.021 173.999 176.000 0.033 0.000 0.868 46 Q CA -1.041 54.746 55.803 -0.027 0.000 0.760 46 Q CB 2.066 30.720 28.738 -0.140 0.000 1.454 46 Q HN -0.206 8.264 8.270 0.335 0.000 0.449 47 H N -1.192 117.917 119.070 0.065 0.000 2.742 47 H HA 0.331 4.684 4.556 -0.339 0.000 0.302 47 H C -1.021 174.310 175.328 0.004 0.000 1.069 47 H CA -1.255 54.723 56.048 -0.117 0.000 1.446 47 H CB -0.490 29.204 29.762 -0.113 0.000 1.462 47 H HN 0.132 7.787 8.280 -1.040 0.000 0.499 48 F N -0.416 119.575 119.950 0.069 0.000 2.706 48 F HA 0.479 5.207 4.527 0.215 -0.072 0.328 48 F C -2.103 173.656 175.800 -0.068 0.000 1.123 48 F CA -2.533 55.519 58.000 0.087 0.000 0.978 48 F CB 2.271 41.300 39.000 0.048 0.000 1.404 48 F HN -0.038 7.688 8.300 -0.955 0.000 0.497 49 Y N -1.886 118.592 120.300 0.296 0.000 2.659 49 Y HA 0.178 4.729 4.550 0.003 0.000 0.333 49 Y C -1.085 174.995 175.900 0.300 0.000 1.064 49 Y CA -1.573 56.619 58.100 0.154 0.000 1.141 49 Y CB 4.260 42.736 38.460 0.027 0.000 1.316 49 Y HN 0.282 8.828 8.280 0.644 0.120 0.509 50 A N 0.798 123.868 122.820 0.417 0.000 2.375 50 A HA 0.902 5.664 4.320 0.300 -0.262 0.291 50 A C -1.517 176.268 177.584 0.335 0.000 1.160 50 A CA -1.001 51.231 52.037 0.326 0.000 0.747 50 A CB 1.751 20.890 19.000 0.232 0.000 1.170 50 A HN 0.214 8.607 8.150 0.405 0.000 0.458 51 V N 1.762 121.903 119.914 0.379 0.000 2.569 51 V HA 0.071 4.339 4.120 0.246 0.000 0.301 51 V C -0.460 175.799 176.094 0.275 0.000 1.044 51 V CA -0.199 62.298 62.300 0.328 0.000 0.874 51 V CB 2.439 34.460 31.823 0.332 0.000 1.002 51 V HN -0.211 8.215 8.190 0.394 0.000 0.424 52 E N 5.428 125.733 120.200 0.174 0.000 2.416 52 E HA -0.374 4.038 4.350 0.103 0.000 0.249 52 E C -0.998 175.666 176.600 0.108 0.000 1.124 52 E CA 0.541 57.019 56.400 0.129 0.000 0.732 52 E CB -0.375 29.405 29.700 0.133 0.000 1.286 52 E HN 0.603 9.056 8.360 0.155 0.000 0.394 53 R N -5.598 114.965 120.500 0.105 0.000 3.531 53 R HA -0.188 4.208 4.340 0.092 0.000 0.280 53 R C -1.097 175.221 176.300 0.031 0.000 1.130 53 R CA 1.193 57.341 56.100 0.080 0.000 0.757 53 R CB -1.812 28.533 30.300 0.074 0.000 1.218 53 R HN 0.151 8.494 8.270 0.121 0.000 0.454 54 R N -2.652 117.857 120.500 0.014 0.000 2.950 54 R HA 0.169 4.394 4.340 -0.191 0.000 0.253 54 R C -2.249 173.908 176.300 -0.238 0.000 1.168 54 R CA -1.749 54.252 56.100 -0.166 0.000 1.014 54 R CB 3.164 33.316 30.300 -0.247 0.000 1.228 54 R HN -0.516 7.701 8.270 0.094 0.109 0.487 55 A N -0.246 122.266 122.820 -0.514 0.000 2.319 55 A HA 0.814 5.280 4.320 -0.136 -0.228 0.310 55 A C -1.910 175.354 177.584 -0.533 0.000 1.152 55 A CA -1.834 49.937 52.037 -0.443 0.000 0.783 55 A CB 2.327 20.881 19.000 -0.745 0.000 1.184 55 A HN 0.394 8.169 8.150 -0.626 0.000 0.474 56 Y N 1.785 122.156 120.300 0.118 0.000 2.326 56 Y HA 0.440 5.029 4.550 0.065 0.000 0.331 56 Y C 0.292 176.359 175.900 0.278 0.000 0.962 56 Y CA -2.424 55.773 58.100 0.163 0.000 1.167 56 Y CB 2.086 40.673 38.460 0.211 0.000 1.148 56 Y HN -0.204 8.146 8.280 0.296 0.108 0.463 57 C N 2.826 122.318 119.300 0.320 0.000 2.657 57 C HA 0.171 4.860 4.460 0.383 0.000 0.420 57 C C 1.447 176.680 174.990 0.405 0.000 1.323 57 C CA -1.516 57.700 59.018 0.330 0.000 1.894 57 C CB 0.391 28.246 27.740 0.191 0.000 2.681 57 C HN 0.490 8.850 8.230 0.216 0.000 0.613 58 E N 6.067 126.559 120.200 0.488 0.000 2.149 58 E HA -0.554 4.132 4.350 0.561 0.000 0.215 58 E C 1.616 178.383 176.600 0.278 0.000 1.055 58 E CA 3.855 60.515 56.400 0.433 0.000 0.870 58 E CB -0.096 29.790 29.700 0.311 0.000 0.764 58 E HN -0.281 8.405 8.360 0.542 0.000 0.463 59 G N -2.877 106.063 108.800 0.235 0.000 2.514 59 G HA2 -0.391 3.643 3.960 0.123 0.000 0.217 59 G HA3 -0.391 3.652 3.960 0.137 0.000 0.217 59 G C 1.211 176.183 174.900 0.119 0.000 1.198 59 G CA 2.146 47.336 45.100 0.150 0.000 0.780 59 G HN 0.260 8.715 8.290 0.273 -0.001 0.565 60 C N 3.292 122.679 119.300 0.145 0.000 2.413 60 C HA -0.280 4.214 4.460 0.056 0.000 0.278 60 C C 1.568 176.579 174.990 0.034 0.000 1.224 60 C CA 4.037 63.118 59.018 0.104 0.000 1.732 60 C CB -1.564 26.290 27.740 0.189 0.000 2.050 60 C HN -0.717 7.620 8.230 0.179 0.000 0.463 61 Y N 0.858 121.122 120.300 -0.061 0.000 2.172 61 Y HA -0.466 3.883 4.550 -0.335 0.000 0.280 61 Y C 1.925 177.661 175.900 -0.273 0.000 1.209 61 Y CA 3.433 61.365 58.100 -0.280 0.000 1.171 61 Y CB -0.194 37.916 38.460 -0.583 0.000 0.965 61 Y HN -0.063 8.391 8.280 0.290 0.000 0.520 62 V N -3.634 116.254 119.914 -0.042 0.000 2.591 62 V HA -0.397 3.638 4.120 -0.142 0.000 0.249 62 V C 1.431 177.454 176.094 -0.118 0.000 1.053 62 V CA 2.700 64.953 62.300 -0.078 0.000 1.068 62 V CB -0.828 31.009 31.823 0.023 0.000 0.689 62 V HN -0.322 7.802 8.190 0.081 0.115 0.462 63 A N 0.041 122.810 122.820 -0.086 0.000 1.898 63 A HA -0.042 4.474 4.320 -0.063 -0.234 0.216 63 A C 1.935 179.440 177.584 -0.131 0.000 1.181 63 A CA 2.771 54.761 52.037 -0.080 0.000 0.620 63 A CB -0.375 18.602 19.000 -0.038 0.000 0.819 63 A HN 0.022 8.026 8.150 -0.048 0.117 0.442 64 T N -1.912 112.523 114.554 -0.199 0.000 2.699 64 T HA -0.436 3.804 4.350 -0.184 0.000 0.268 64 T C 2.414 176.969 174.700 -0.241 0.000 1.036 64 T CA 3.386 65.339 62.100 -0.246 0.000 1.147 64 T CB -0.133 68.505 68.868 -0.382 0.000 0.862 64 T HN 0.047 8.162 8.240 -0.208 0.000 0.446 65 L N 0.961 122.012 121.223 -0.286 0.000 1.990 65 L HA -0.415 3.773 4.340 -0.253 0.000 0.213 65 L C 2.228 179.008 176.870 -0.150 0.000 1.072 65 L CA 3.057 57.755 54.840 -0.238 0.000 0.755 65 L CB -0.702 41.212 42.059 -0.242 0.000 0.889 65 L HN -0.747 7.270 8.230 -0.340 0.009 0.432 66 E N -2.592 117.535 120.200 -0.121 0.000 2.136 66 E HA -0.467 3.840 4.350 -0.073 0.000 0.208 66 E C 2.430 178.983 176.600 -0.078 0.000 1.035 66 E CA 2.918 59.268 56.400 -0.084 0.000 0.838 66 E CB -0.987 28.672 29.700 -0.067 0.000 0.748 66 E HN -0.066 8.216 8.360 -0.130 0.000 0.459 67 S N -1.452 114.194 115.700 -0.089 0.000 2.406 67 S HA -0.278 4.154 4.470 -0.063 0.000 0.242 67 S C 0.504 175.063 174.600 -0.068 0.000 1.079 67 S CA 2.088 60.242 58.200 -0.077 0.000 1.133 67 S CB 0.563 63.708 63.200 -0.092 0.000 1.005 67 S HN -0.597 7.642 8.310 -0.106 0.008 0.443 68 G N -2.246 106.507 108.800 -0.079 0.000 2.498 68 G HA2 0.158 4.085 3.960 -0.056 0.000 0.301 68 G HA3 0.158 4.083 3.960 -0.058 0.000 0.301 68 G C -2.838 172.018 174.900 -0.072 0.000 1.577 68 G CA -0.412 44.649 45.100 -0.065 0.000 0.868 68 G HN -0.402 7.745 8.290 -0.098 0.085 0.599 69 P HA -0.028 4.351 4.420 -0.068 0.000 0.217 69 P C -0.586 176.684 177.300 -0.051 0.000 1.151 69 P CA 0.170 63.236 63.100 -0.057 0.000 0.828 69 P CB 0.440 32.114 31.700 -0.042 0.000 0.788 70 S N 0.447 116.122 115.700 -0.043 0.000 2.560 70 S HA -0.101 4.351 4.470 -0.031 0.000 0.276 70 S C -0.021 174.554 174.600 -0.041 0.000 1.350 70 S CA 1.172 59.351 58.200 -0.036 0.000 1.024 70 S CB 0.190 63.372 63.200 -0.030 0.000 0.864 70 S HN -0.449 7.836 8.310 -0.041 0.000 0.536 71 S N -0.350 115.330 115.700 -0.033 0.000 3.614 71 S HA -0.234 4.221 4.470 -0.024 0.000 0.360 71 S C 0.070 174.644 174.600 -0.043 0.000 1.023 71 S CA 0.671 58.851 58.200 -0.033 0.000 1.114 71 S CB -0.843 62.337 63.200 -0.035 0.000 0.907 71 S HN 0.335 8.630 8.310 -0.027 0.000 0.470 72 G N 0.000 108.775 108.800 -0.041 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.934 3.960 -0.044 0.000 0.244 72 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 72 G HN 0.000 8.263 8.290 -0.034 0.007 0.925