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 2djp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCSP VRERRLEHQL EPGDTLAGLA LKYGVTMEQI KRANRLYTND DATA SEQUENCE SIFLKKTLYI PILTEPRDLF NSGPSSG 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 3.959 3.960 -0.001 0.000 0.000 1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 2 S N 2.279 117.978 115.700 -0.001 0.000 2.452 2 S HA 0.182 4.651 4.470 -0.001 0.000 0.284 2 S C -0.369 174.230 174.600 -0.002 0.000 1.171 2 S CA -0.088 58.111 58.200 -0.001 0.000 1.064 2 S CB 1.098 64.297 63.200 -0.001 0.000 0.967 2 S HN -0.048 8.261 8.310 -0.001 0.000 0.484 3 S N 3.763 119.462 115.700 -0.002 0.000 2.519 3 S HA 0.243 4.711 4.470 -0.002 0.000 0.309 3 S C -0.672 173.927 174.600 -0.002 0.000 1.100 3 S CA 0.020 58.219 58.200 -0.002 0.000 1.059 3 S CB 0.628 63.827 63.200 -0.002 0.000 1.008 3 S HN 0.340 8.649 8.310 -0.002 0.000 0.478 4 G N 2.762 111.561 108.800 -0.002 0.000 2.685 4 G HA2 0.255 4.213 3.960 -0.002 0.000 0.298 4 G HA3 0.255 4.213 3.960 -0.002 0.000 0.298 4 G C -1.375 173.523 174.900 -0.003 0.000 1.277 4 G CA -0.618 44.481 45.100 -0.002 0.000 0.986 4 G HN 0.173 8.462 8.290 -0.002 0.000 0.487 5 S N 0.953 116.651 115.700 -0.002 0.000 2.485 5 S HA 0.046 4.514 4.470 -0.003 0.000 0.312 5 S C -0.335 174.264 174.600 -0.003 0.000 1.102 5 S CA -0.106 58.092 58.200 -0.003 0.000 1.066 5 S CB -0.942 62.257 63.200 -0.003 0.000 1.102 5 S HN -0.075 8.234 8.310 -0.002 0.000 0.519 6 S N 4.965 120.663 115.700 -0.004 0.000 2.502 6 S HA 0.207 4.674 4.470 -0.004 0.000 0.304 6 S C -0.639 173.958 174.600 -0.005 0.000 1.097 6 S CA 0.014 58.211 58.200 -0.004 0.000 1.045 6 S CB 0.807 64.004 63.200 -0.004 0.000 1.019 6 S HN -0.115 8.193 8.310 -0.004 0.000 0.481 7 G N 4.450 113.247 108.800 -0.005 0.000 2.486 7 G HA2 -0.138 3.818 3.960 -0.006 0.000 0.220 7 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.220 7 G C -0.882 174.015 174.900 -0.005 0.000 1.313 7 G CA -0.508 44.589 45.100 -0.005 0.000 1.187 7 G HN 0.090 8.377 8.290 -0.005 0.000 0.599 8 C N 2.108 121.404 119.300 -0.006 0.000 2.422 8 C HA 0.559 5.016 4.460 -0.005 0.000 0.364 8 C C 0.277 175.264 174.990 -0.005 0.000 1.251 8 C CA 0.027 59.041 59.018 -0.005 0.000 2.441 8 C CB 1.668 29.405 27.740 -0.005 0.000 2.393 8 C HN 0.291 8.518 8.230 -0.006 0.000 0.606 9 S N 2.924 118.621 115.700 -0.005 0.000 2.426 9 S HA 0.230 4.697 4.470 -0.005 0.000 0.236 9 S C -2.007 172.590 174.600 -0.005 0.000 1.368 9 S CA -0.669 57.528 58.200 -0.005 0.000 1.154 9 S CB 0.307 63.504 63.200 -0.005 0.000 1.037 9 S HN 0.035 8.342 8.310 -0.005 0.000 0.481 10 P HA 0.209 4.626 4.420 -0.004 0.000 0.271 10 P C -0.974 176.323 177.300 -0.004 0.000 1.218 10 P CA -0.369 62.728 63.100 -0.004 0.000 0.780 10 P CB 0.607 32.304 31.700 -0.005 0.000 0.901 11 V N -0.264 119.647 119.914 -0.004 0.000 3.003 11 V HA 0.170 4.287 4.120 -0.004 0.000 0.305 11 V C -0.408 175.685 176.094 -0.002 0.000 1.078 11 V CA -0.127 62.171 62.300 -0.004 0.000 1.083 11 V CB 1.596 33.416 31.823 -0.005 0.000 1.039 11 V HN -0.119 8.069 8.190 -0.004 0.000 0.481 12 R N 0.768 121.267 120.500 -0.002 0.000 2.144 12 R HA 0.116 4.456 4.340 0.001 0.000 0.195 12 R C -0.654 175.647 176.300 0.000 0.000 1.077 12 R CA 0.448 56.548 56.100 -0.000 0.000 1.120 12 R CB 0.970 31.269 30.300 -0.001 0.000 1.060 12 R HN 0.345 8.613 8.270 -0.003 0.000 0.520 13 E N 0.763 120.962 120.200 -0.002 0.000 2.166 13 E HA 0.674 5.203 4.350 -0.002 -0.179 0.275 13 E C -0.475 176.121 176.600 -0.007 0.000 0.941 13 E CA -1.851 54.547 56.400 -0.003 0.000 0.784 13 E CB 0.989 30.687 29.700 -0.003 0.000 1.115 13 E HN -0.366 7.992 8.360 -0.002 0.000 0.399 14 R N 1.335 121.830 120.500 -0.009 0.000 2.905 14 R HA 0.489 4.818 4.340 -0.018 0.000 0.260 14 R C -1.299 174.988 176.300 -0.022 0.000 1.086 14 R CA -1.574 54.517 56.100 -0.016 0.000 0.978 14 R CB 2.341 32.634 30.300 -0.012 0.000 1.215 14 R HN -0.105 8.161 8.270 -0.008 0.000 0.480 15 R N -0.979 119.501 120.500 -0.033 0.000 2.599 15 R HA 0.535 5.068 4.340 -0.026 -0.208 0.295 15 R C -1.189 175.087 176.300 -0.040 0.000 0.963 15 R CA -0.880 55.202 56.100 -0.030 0.000 0.883 15 R CB 2.507 32.794 30.300 -0.021 0.000 1.171 15 R HN 0.274 8.518 8.270 -0.043 0.000 0.450 16 L N 3.339 124.550 121.223 -0.019 0.000 2.313 16 L HA 0.311 4.656 4.340 0.009 0.000 0.283 16 L C -1.170 175.753 176.870 0.089 0.000 1.013 16 L CA -1.796 53.056 54.840 0.021 0.000 0.816 16 L CB 2.902 44.989 42.059 0.046 0.000 1.236 16 L HN 0.406 8.566 8.230 -0.041 0.045 0.419 17 E N 6.884 127.132 120.200 0.081 0.000 2.220 17 E HA -0.148 4.368 4.350 0.278 0.000 0.272 17 E C -1.358 175.358 176.600 0.194 0.000 1.099 17 E CA -0.140 56.351 56.400 0.152 0.000 0.907 17 E CB 0.308 30.044 29.700 0.059 0.000 1.022 17 E HN 0.476 8.855 8.360 0.030 0.000 0.428 18 H N 7.413 126.567 119.070 0.139 0.000 2.504 18 H HA 0.233 4.866 4.556 0.129 0.000 0.322 18 H C -0.730 174.659 175.328 0.101 0.000 1.055 18 H CA -0.769 55.355 56.048 0.126 0.000 1.231 18 H CB 2.322 32.171 29.762 0.145 0.000 1.417 18 H HN -0.058 8.423 8.280 0.334 0.000 0.472 19 Q N 8.647 128.280 119.800 -0.278 0.000 2.736 19 Q HA -0.190 4.135 4.340 -0.026 0.000 0.234 19 Q C -0.331 175.615 176.000 -0.090 0.000 1.354 19 Q CA -0.712 55.005 55.803 -0.144 0.000 0.891 19 Q CB -0.876 27.777 28.738 -0.141 0.000 1.665 19 Q HN 0.445 8.466 8.270 -0.414 0.000 0.563 20 L N 7.052 128.331 121.223 0.093 0.000 2.693 20 L HA -0.336 4.201 4.340 0.329 0.000 0.292 20 L C -0.333 176.622 176.870 0.141 0.000 1.243 20 L CA 1.493 56.442 54.840 0.182 0.000 0.903 20 L CB -0.201 41.929 42.059 0.119 0.000 1.160 20 L HN -0.125 8.135 8.230 0.111 0.036 0.496 21 E N 6.154 126.467 120.200 0.187 0.000 2.232 21 E HA 0.411 4.833 4.350 0.121 0.000 0.264 21 E C -0.795 175.962 176.600 0.261 0.000 0.973 21 E CA -2.907 53.593 56.400 0.166 0.000 0.849 21 E CB 0.997 30.774 29.700 0.129 0.000 1.198 21 E HN -0.567 8.114 8.360 0.233 -0.182 0.407 22 P HA -0.038 4.390 4.420 0.013 0.000 0.230 22 P C -0.514 176.802 177.300 0.027 0.000 1.158 22 P CA 1.118 64.243 63.100 0.042 0.000 0.769 22 P CB 0.042 31.709 31.700 -0.055 0.000 0.807 23 G N -2.069 106.803 108.800 0.121 0.000 3.805 23 G HA2 0.055 4.057 3.960 0.070 0.000 0.290 23 G HA3 0.055 4.058 3.960 0.071 0.000 0.290 23 G C -1.426 173.579 174.900 0.176 0.000 1.077 23 G CA -0.911 44.254 45.100 0.109 0.000 0.852 23 G HN -0.111 8.198 8.290 0.132 0.061 0.531 24 D N 0.786 121.358 120.400 0.286 0.000 2.198 24 D HA 0.292 5.024 4.640 0.154 0.000 0.247 24 D C -0.808 175.611 176.300 0.198 0.000 1.010 24 D CA -0.782 53.345 54.000 0.211 0.000 0.880 24 D CB 2.499 43.412 40.800 0.189 0.000 1.209 24 D HN -0.681 7.866 8.370 0.420 0.075 0.451 25 T N -3.191 111.417 114.554 0.091 0.000 2.863 25 T HA 0.256 4.626 4.350 0.034 0.000 0.285 25 T C 0.641 175.324 174.700 -0.028 0.000 1.009 25 T CA -1.341 60.783 62.100 0.040 0.000 0.989 25 T CB 3.338 72.245 68.868 0.066 0.000 1.004 25 T HN 0.017 8.302 8.240 0.075 0.000 0.455 26 L N 4.258 125.436 121.223 -0.075 0.000 1.997 26 L HA -0.452 3.830 4.340 -0.097 0.000 0.216 26 L C 1.580 178.430 176.870 -0.033 0.000 1.074 26 L CA 4.258 59.053 54.840 -0.075 0.000 0.763 26 L CB -0.563 41.448 42.059 -0.080 0.000 0.890 26 L HN 0.695 8.868 8.230 -0.095 0.000 0.434 27 A N -3.308 119.503 122.820 -0.015 0.000 1.978 27 A HA -0.250 4.068 4.320 -0.004 0.000 0.220 27 A C 2.326 179.913 177.584 0.004 0.000 1.170 27 A CA 2.944 54.980 52.037 -0.002 0.000 0.636 27 A CB -1.328 17.675 19.000 0.005 0.000 0.810 27 A HN 0.332 8.474 8.150 -0.013 0.000 0.448 28 G N -1.237 107.566 108.800 0.006 0.000 2.434 28 G HA2 -0.284 3.680 3.960 0.008 0.000 0.214 28 G HA3 -0.284 3.699 3.960 0.014 -0.015 0.214 28 G C 1.141 176.045 174.900 0.006 0.000 1.202 28 G CA 1.738 46.843 45.100 0.008 0.000 0.788 28 G HN -0.457 7.698 8.290 0.005 0.139 0.539 29 L N 1.997 123.221 121.223 0.003 0.000 2.012 29 L HA -0.503 3.857 4.340 0.034 0.000 0.210 29 L C 2.147 179.085 176.870 0.112 0.000 1.073 29 L CA 2.793 57.655 54.840 0.038 0.000 0.748 29 L CB -0.608 41.435 42.059 -0.027 0.000 0.891 29 L HN -0.348 7.876 8.230 -0.011 0.000 0.431 30 A N -1.215 121.632 122.820 0.045 0.000 1.870 30 A HA -0.441 3.902 4.320 0.038 0.000 0.219 30 A C 2.011 179.639 177.584 0.074 0.000 1.224 30 A CA 3.132 55.196 52.037 0.045 0.000 0.650 30 A CB -0.750 18.258 19.000 0.013 0.000 0.836 30 A HN -0.292 7.865 8.150 0.011 0.000 0.454 31 L N -2.807 118.442 121.223 0.044 0.000 2.027 31 L HA -0.375 3.985 4.340 0.035 0.000 0.206 31 L C 2.295 179.177 176.870 0.020 0.000 1.074 31 L CA 2.312 57.170 54.840 0.030 0.000 0.745 31 L CB -0.287 41.778 42.059 0.010 0.000 0.898 31 L HN -0.794 7.453 8.230 0.029 0.000 0.433 32 K N -1.568 118.827 120.400 -0.008 0.000 2.184 32 K HA -0.427 3.820 4.320 -0.123 0.000 0.210 32 K C 1.509 177.966 176.600 -0.238 0.000 1.048 32 K CA 2.773 58.983 56.287 -0.129 0.000 0.931 32 K CB 0.133 32.527 32.500 -0.177 0.000 0.718 32 K HN -0.091 8.164 8.250 0.007 0.000 0.465 33 Y N -4.821 115.459 120.300 -0.034 0.000 2.331 33 Y HA 0.034 4.576 4.550 -0.013 0.000 0.282 33 Y C 0.802 176.695 175.900 -0.012 0.000 1.140 33 Y CA 1.119 59.206 58.100 -0.022 0.000 1.198 33 Y CB 1.743 40.187 38.460 -0.028 0.000 1.159 33 Y HN -0.607 7.769 8.280 0.210 0.030 0.512 34 G N -2.524 106.377 108.800 0.169 0.000 3.442 34 G HA2 -0.140 3.855 3.960 0.059 0.000 0.224 34 G HA3 -0.140 3.867 3.960 0.079 0.000 0.224 34 G C -1.733 173.204 174.900 0.061 0.000 0.988 34 G CA 0.069 45.220 45.100 0.086 0.000 1.133 34 G HN -0.450 7.964 8.290 0.205 0.000 0.659 35 V N -5.808 114.141 119.914 0.057 0.000 3.119 35 V HA 0.577 4.708 4.120 0.019 0.000 0.311 35 V C -2.289 173.814 176.094 0.015 0.000 1.259 35 V CA -3.360 58.954 62.300 0.024 0.000 1.067 35 V CB 3.083 34.907 31.823 0.002 0.000 1.123 35 V HN -0.039 8.098 8.190 0.081 0.102 0.463 36 T N -1.465 113.090 114.554 0.002 0.000 2.823 36 T HA 0.363 4.714 4.350 0.002 0.000 0.279 36 T C 1.154 175.848 174.700 -0.011 0.000 0.998 36 T CA -1.865 60.234 62.100 -0.002 0.000 0.994 36 T CB 2.031 70.897 68.868 -0.004 0.000 0.960 36 T HN -0.332 8.086 8.240 -0.003 -0.179 0.448 37 M N 7.397 126.989 119.600 -0.012 0.000 2.204 37 M HA -0.554 3.909 4.480 -0.028 0.000 0.255 37 M C 1.662 177.949 176.300 -0.021 0.000 1.073 37 M CA 5.155 60.442 55.300 -0.021 0.000 1.084 37 M CB -0.322 32.267 32.600 -0.019 0.000 1.289 37 M HN 0.627 8.913 8.290 -0.007 0.000 0.419 38 E N -1.597 118.593 120.200 -0.016 0.000 2.068 38 E HA -0.477 3.864 4.350 -0.014 0.000 0.207 38 E C 2.118 178.710 176.600 -0.014 0.000 1.032 38 E CA 3.547 59.938 56.400 -0.016 0.000 0.839 38 E CB -0.791 28.898 29.700 -0.019 0.000 0.758 38 E HN -0.259 8.092 8.360 -0.014 0.000 0.457 39 Q N -1.427 118.364 119.800 -0.016 0.000 2.012 39 Q HA -0.391 3.942 4.340 -0.012 0.000 0.211 39 Q C 2.697 178.686 176.000 -0.019 0.000 1.009 39 Q CA 2.967 58.761 55.803 -0.016 0.000 0.866 39 Q CB -0.371 28.357 28.738 -0.017 0.000 0.945 39 Q HN -0.654 7.607 8.270 -0.015 0.000 0.414 40 I N -0.592 119.958 120.570 -0.033 0.000 2.113 40 I HA -0.657 3.479 4.170 -0.055 0.000 0.242 40 I C 2.181 178.275 176.117 -0.038 0.000 1.064 40 I CA 4.154 65.424 61.300 -0.050 0.000 1.320 40 I CB -0.329 37.627 38.000 -0.072 0.000 1.028 40 I HN -0.652 7.538 8.210 -0.033 0.000 0.406 41 K N -1.557 118.830 120.400 -0.022 0.000 1.969 41 K HA -0.386 3.927 4.320 -0.012 0.000 0.216 41 K C 2.682 179.317 176.600 0.058 0.000 1.048 41 K CA 3.374 59.668 56.287 0.012 0.000 0.948 41 K CB -0.392 32.129 32.500 0.034 0.000 0.726 41 K HN -0.223 8.012 8.250 -0.025 0.000 0.442 42 R N -1.024 119.506 120.500 0.050 0.000 2.185 42 R HA -0.339 4.063 4.340 0.104 0.000 0.247 42 R C 2.153 178.484 176.300 0.050 0.000 1.159 42 R CA 2.778 58.911 56.100 0.055 0.000 0.988 42 R CB -0.275 30.027 30.300 0.004 0.000 0.871 42 R HN 0.142 8.426 8.270 0.024 0.000 0.458 43 A N -2.935 119.899 122.820 0.024 0.000 1.968 43 A HA -0.060 4.274 4.320 0.023 0.000 0.217 43 A C 0.288 177.886 177.584 0.023 0.000 1.169 43 A CA 2.483 54.531 52.037 0.019 0.000 0.638 43 A CB 0.362 19.364 19.000 0.003 0.000 0.812 43 A HN 0.386 8.315 8.150 0.011 0.227 0.446 44 N N -4.148 114.554 118.700 0.003 0.000 2.299 44 N HA 0.088 4.824 4.740 -0.006 0.000 0.246 44 N C -0.980 174.508 175.510 -0.036 0.000 1.254 44 N CA -1.211 51.819 53.050 -0.034 0.000 0.879 44 N CB 0.687 39.093 38.487 -0.133 0.000 1.214 44 N HN 0.006 8.241 8.380 0.002 0.147 0.510 45 R N -2.907 117.627 120.500 0.057 0.000 3.211 45 R HA -0.355 4.273 4.340 0.471 -0.005 0.240 45 R C -0.033 176.143 176.300 -0.206 0.000 0.915 45 R CA 0.731 56.893 56.100 0.103 0.000 0.621 45 R CB -3.019 27.320 30.300 0.063 0.000 1.008 45 R HN 0.090 8.237 8.270 0.090 0.178 0.471 46 L N -3.930 117.244 121.223 -0.081 0.000 2.362 46 L HA -0.235 3.987 4.340 -0.197 0.000 0.219 46 L C -0.507 176.275 176.870 -0.147 0.000 1.134 46 L CA 0.647 55.401 54.840 -0.145 0.000 0.807 46 L CB 0.501 42.496 42.059 -0.108 0.000 0.927 46 L HN -0.874 7.355 8.230 0.008 0.006 0.447 47 Y N -5.047 115.223 120.300 -0.049 0.000 2.834 47 Y HA -0.234 4.292 4.550 -0.039 0.000 0.355 47 Y C -0.348 175.535 175.900 -0.028 0.000 1.287 47 Y CA -0.994 57.084 58.100 -0.037 0.000 1.647 47 Y CB -1.353 37.090 38.460 -0.029 0.000 1.221 47 Y HN -0.577 7.775 8.280 0.214 0.056 0.519 48 T N 0.885 115.419 114.554 -0.033 0.000 2.901 48 T HA 0.158 4.453 4.350 -0.092 0.000 0.293 48 T C -0.464 174.244 174.700 0.013 0.000 1.084 48 T CA -2.962 59.102 62.100 -0.060 0.000 1.008 48 T CB 2.569 71.378 68.868 -0.098 0.000 1.170 48 T HN -0.476 7.772 8.240 0.013 0.000 0.509 49 N N 0.370 119.077 118.700 0.012 0.000 2.137 49 N HA -0.247 4.516 4.740 0.038 0.000 0.190 49 N C -0.244 175.281 175.510 0.024 0.000 1.017 49 N CA 1.820 54.885 53.050 0.025 0.000 0.859 49 N CB 0.174 38.671 38.487 0.017 0.000 1.002 49 N HN 0.286 8.663 8.380 -0.005 0.000 0.428 50 D N -2.252 118.158 120.400 0.017 0.000 2.268 50 D HA 0.128 4.789 4.640 0.035 0.000 0.249 50 D C -0.904 175.418 176.300 0.036 0.000 1.008 50 D CA -0.510 53.508 54.000 0.029 0.000 0.939 50 D CB 1.755 42.571 40.800 0.027 0.000 1.170 50 D HN -0.511 7.849 8.370 0.004 0.013 0.468 51 S N -0.670 115.072 115.700 0.069 0.000 2.527 51 S HA -0.208 4.297 4.470 0.058 0.000 0.274 51 S C 1.866 176.489 174.600 0.038 0.000 1.349 51 S CA 1.348 59.602 58.200 0.090 0.000 1.011 51 S CB 0.873 64.215 63.200 0.237 0.000 0.837 51 S HN 0.004 8.360 8.310 0.077 0.000 0.524 52 I N -2.382 118.150 120.570 -0.063 0.000 2.546 52 I HA -0.151 3.964 4.170 -0.091 0.000 0.255 52 I C 1.132 177.180 176.117 -0.114 0.000 1.163 52 I CA 2.576 63.794 61.300 -0.136 0.000 1.457 52 I CB 0.083 37.947 38.000 -0.228 0.000 1.092 52 I HN 0.329 8.480 8.210 -0.099 0.000 0.434 53 F N -1.957 117.986 119.950 -0.011 0.000 2.271 53 F HA -0.340 4.186 4.527 -0.002 0.000 0.302 53 F C 0.819 176.611 175.800 -0.012 0.000 1.063 53 F CA 3.053 61.049 58.000 -0.006 0.000 1.362 53 F CB -1.308 37.692 39.000 0.000 0.000 1.060 53 F HN -0.345 7.866 8.300 -0.101 0.029 0.521 54 L N -2.937 118.366 121.223 0.133 0.000 2.137 54 L HA -0.382 4.005 4.340 0.079 0.000 0.213 54 L C 1.289 178.182 176.870 0.038 0.000 1.085 54 L CA 1.813 56.694 54.840 0.067 0.000 0.760 54 L CB -0.319 41.755 42.059 0.025 0.000 0.893 54 L HN -0.823 7.409 8.230 0.114 0.067 0.434 55 K N -1.890 118.517 120.400 0.011 0.000 2.273 55 K HA 0.024 4.338 4.320 -0.012 0.000 0.240 55 K C -0.703 175.911 176.600 0.023 0.000 1.056 55 K CA 0.096 56.377 56.287 -0.011 0.000 0.910 55 K CB 0.639 33.099 32.500 -0.068 0.000 1.196 55 K HN -0.358 7.766 8.250 -0.004 0.124 0.509 56 K N -3.014 117.395 120.400 0.014 0.000 2.362 56 K HA 0.090 4.443 4.320 0.056 0.000 0.203 56 K C -0.978 175.647 176.600 0.041 0.000 1.198 56 K CA 0.453 56.763 56.287 0.038 0.000 0.908 56 K CB 1.502 34.024 32.500 0.037 0.000 1.236 56 K HN 0.099 8.345 8.250 -0.006 0.000 0.487 57 T N -3.923 110.648 114.554 0.029 0.000 2.861 57 T HA 0.180 4.672 4.350 0.071 -0.099 0.287 57 T C -1.339 173.337 174.700 -0.041 0.000 1.003 57 T CA -1.411 60.723 62.100 0.057 0.000 0.977 57 T CB 2.321 71.268 68.868 0.131 0.000 0.996 57 T HN -0.750 7.499 8.240 0.014 0.000 0.448 58 L N 3.993 125.207 121.223 -0.015 0.000 2.362 58 L HA 0.367 4.407 4.340 -0.500 0.000 0.275 58 L C -1.163 175.704 176.870 -0.004 0.000 0.998 58 L CA -0.941 53.786 54.840 -0.189 0.000 0.820 58 L CB 3.193 45.170 42.059 -0.137 0.000 1.270 58 L HN 0.026 8.314 8.230 0.098 0.000 0.415 59 Y N -0.050 120.235 120.300 -0.024 0.000 2.301 59 Y HA 0.291 5.066 4.550 -0.028 -0.242 0.325 59 Y C 0.092 175.916 175.900 -0.126 0.000 1.203 59 Y CA -2.752 55.317 58.100 -0.051 0.000 1.255 59 Y CB 1.053 39.487 38.460 -0.043 0.000 1.232 59 Y HN 0.176 7.946 8.280 -0.850 0.000 0.501 60 I N 1.887 122.427 120.570 -0.051 0.000 2.389 60 I HA 0.349 4.377 4.170 -0.236 0.000 0.288 60 I C -1.565 174.424 176.117 -0.213 0.000 0.999 60 I CA -4.469 56.656 61.300 -0.291 0.000 1.129 60 I CB 2.196 39.687 38.000 -0.849 0.000 1.288 60 I HN 0.168 8.344 8.210 -0.001 0.034 0.444 61 P HA 0.353 4.983 4.420 -0.049 -0.239 0.270 61 P C -0.700 176.550 177.300 -0.083 0.000 1.242 61 P CA -0.853 62.199 63.100 -0.080 0.000 0.768 61 P CB -0.474 31.197 31.700 -0.048 0.000 0.820 62 I N 5.799 126.340 120.570 -0.048 0.000 2.301 62 I HA 0.016 4.185 4.170 -0.001 0.000 0.292 62 I C -0.765 175.355 176.117 0.005 0.000 1.046 62 I CA -0.257 61.038 61.300 -0.009 0.000 1.282 62 I CB 0.126 38.135 38.000 0.014 0.000 1.409 62 I HN 0.663 8.733 8.210 -0.040 0.116 0.484 63 L N 8.688 129.920 121.223 0.015 0.000 2.264 63 L HA 0.334 4.679 4.340 0.009 0.000 0.287 63 L C -0.248 176.635 176.870 0.022 0.000 1.039 63 L CA -0.729 54.120 54.840 0.015 0.000 0.829 63 L CB -0.048 42.018 42.059 0.012 0.000 1.211 63 L HN 0.314 8.558 8.230 0.024 0.000 0.427 64 T N 4.673 119.238 114.554 0.019 0.000 2.893 64 T HA 0.226 4.590 4.350 0.024 0.000 0.291 64 T C -0.688 174.020 174.700 0.014 0.000 1.028 64 T CA -0.908 61.204 62.100 0.020 0.000 0.995 64 T CB 2.218 71.101 68.868 0.024 0.000 1.051 64 T HN 0.189 8.438 8.240 0.014 0.000 0.470 65 E N 4.440 124.648 120.200 0.013 0.000 2.227 65 E HA 0.440 4.793 4.350 0.006 0.000 0.268 65 E C -1.274 175.330 176.600 0.006 0.000 0.990 65 E CA -3.018 53.387 56.400 0.008 0.000 0.856 65 E CB 0.732 30.437 29.700 0.008 0.000 1.159 65 E HN 0.169 8.538 8.360 0.016 0.000 0.401 66 P HA -0.043 4.375 4.420 -0.003 0.000 0.239 66 P C -1.440 175.856 177.300 -0.006 0.000 1.184 66 P CA 0.355 63.453 63.100 -0.004 0.000 0.760 66 P CB 0.457 32.152 31.700 -0.007 0.000 0.884 67 R N 0.136 120.636 120.500 -0.000 0.000 2.205 67 R HA -0.060 4.276 4.340 -0.006 0.000 0.342 67 R C -1.321 174.984 176.300 0.009 0.000 1.058 67 R CA -0.057 56.044 56.100 0.001 0.000 0.904 67 R CB -0.077 30.225 30.300 0.004 0.000 1.089 67 R HN -0.465 7.698 8.270 0.003 0.109 0.471 68 D N 5.222 125.626 120.400 0.007 0.000 2.879 68 D HA 0.243 4.903 4.640 0.033 0.000 0.236 68 D C 0.513 176.837 176.300 0.040 0.000 1.171 68 D CA -0.697 53.319 54.000 0.027 0.000 0.868 68 D CB 3.288 44.105 40.800 0.030 0.000 1.598 68 D HN 0.102 8.469 8.370 -0.006 0.000 0.497 69 L N -1.591 119.675 121.223 0.070 0.000 2.089 69 L HA -0.213 4.174 4.340 0.080 0.000 0.213 69 L C 0.049 177.036 176.870 0.195 0.000 1.079 69 L CA 1.931 56.836 54.840 0.108 0.000 0.758 69 L CB 0.118 42.242 42.059 0.109 0.000 0.891 69 L HN 0.066 8.334 8.230 0.063 0.000 0.433 70 F N -0.542 119.410 119.950 0.004 0.000 2.651 70 F HA 0.078 4.607 4.527 0.003 0.000 0.329 70 F C -1.372 174.430 175.800 0.004 0.000 1.186 70 F CA -0.515 57.487 58.000 0.004 0.000 1.046 70 F CB 2.018 41.020 39.000 0.003 0.000 1.296 70 F HN -0.865 7.527 8.300 0.186 0.020 0.497 71 N N 4.391 122.987 118.700 -0.172 0.000 2.426 71 N HA 0.246 5.005 4.740 0.030 0.000 0.275 71 N C 0.217 175.729 175.510 0.005 0.000 1.019 71 N CA -0.035 52.980 53.050 -0.058 0.000 0.941 71 N CB 1.057 39.478 38.487 -0.109 0.000 1.123 71 N HN 0.188 8.257 8.380 -0.519 0.000 0.486 72 S N 4.996 120.753 115.700 0.094 0.000 2.355 72 S HA -0.160 4.429 4.470 0.199 0.000 0.222 72 S C 0.902 175.534 174.600 0.053 0.000 1.031 72 S CA 0.460 58.729 58.200 0.115 0.000 0.993 72 S CB 0.528 63.784 63.200 0.093 0.000 0.859 72 S HN 0.700 9.061 8.310 0.085 0.000 0.453 73 G N 1.735 110.547 108.800 0.020 0.000 2.342 73 G HA2 -0.129 3.824 3.960 -0.012 0.000 0.220 73 G HA3 -0.129 3.835 3.960 0.006 0.000 0.220 73 G C -2.539 172.366 174.900 0.009 0.000 1.243 73 G CA -0.712 44.390 45.100 0.004 0.000 1.083 73 G HN -0.661 7.641 8.290 0.021 0.000 0.500 74 P HA 0.017 4.439 4.420 0.004 0.000 0.230 74 P C -0.308 176.998 177.300 0.011 0.000 1.158 74 P CA 0.217 63.321 63.100 0.006 0.000 0.769 74 P CB 0.260 31.962 31.700 0.003 0.000 0.807 75 S N 0.774 116.483 115.700 0.016 0.000 2.544 75 S HA -0.098 4.381 4.470 0.016 0.000 0.290 75 S C -0.805 173.806 174.600 0.018 0.000 1.276 75 S CA 1.002 59.214 58.200 0.019 0.000 1.075 75 S CB 0.663 63.879 63.200 0.027 0.000 0.849 75 S HN -0.127 8.126 8.310 0.019 0.068 0.494 76 S N 2.574 118.282 115.700 0.015 0.000 2.566 76 S HA 0.189 4.669 4.470 0.016 0.000 0.298 76 S C 0.323 174.931 174.600 0.013 0.000 1.083 76 S CA -0.980 57.228 58.200 0.013 0.000 0.978 76 S CB 0.944 64.149 63.200 0.010 0.000 1.073 76 S HN -0.090 8.227 8.310 0.013 0.000 0.491 77 G N 0.000 108.808 108.800 0.013 0.000 0.000 77 G HA2 0.000 nan 3.960 nan 0.000 0.000 77 G HA3 0.000 3.967 3.960 0.012 0.000 0.000 77 G CA 0.000 45.107 45.100 0.011 0.000 0.000 77 G HN 0.000 8.298 8.290 0.013 0.000 0.000