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 1pm6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV DATA SEQUENCE DLNRPVTGSL LKRIRNGKKA KS 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 M HA 0.000 4.400 4.480 -0.133 0.000 0.000 1 M C 0.000 176.155 176.300 -0.242 0.000 0.000 1 M CA 0.000 55.202 55.300 -0.163 0.000 0.000 1 M CB 0.000 32.460 32.600 -0.234 0.000 0.000 2 Y N -0.914 119.417 120.300 0.052 0.000 2.320 2 Y HA 0.115 4.791 4.550 0.060 -0.090 0.334 2 Y C -0.107 175.831 175.900 0.063 0.000 1.055 2 Y CA -1.120 57.022 58.100 0.069 0.000 1.143 2 Y CB 0.461 38.983 38.460 0.103 0.000 1.193 2 Y HN -0.563 7.759 8.280 0.069 0.000 0.477 3 L N 3.906 125.277 121.223 0.247 0.000 2.371 3 L HA 0.326 4.759 4.340 0.154 0.000 0.272 3 L C -0.656 176.377 176.870 0.272 0.000 1.124 3 L CA -0.716 54.255 54.840 0.219 0.000 0.816 3 L CB 2.708 44.898 42.059 0.219 0.000 1.129 3 L HN 0.849 9.164 8.230 0.305 0.099 0.448 4 T N 5.979 120.651 114.554 0.198 0.000 2.899 4 T HA -0.060 4.420 4.350 0.217 0.000 0.295 4 T C 0.940 175.757 174.700 0.194 0.000 1.033 4 T CA 1.187 63.402 62.100 0.191 0.000 1.084 4 T CB 0.921 69.861 68.868 0.120 0.000 0.979 4 T HN 0.042 8.374 8.240 0.152 0.000 0.532 5 L N 4.967 126.331 121.223 0.234 0.000 2.021 5 L HA -0.463 3.737 4.340 -0.232 0.000 0.215 5 L C 1.174 178.069 176.870 0.042 0.000 1.074 5 L CA 4.515 59.414 54.840 0.099 0.000 0.760 5 L CB 0.028 42.248 42.059 0.269 0.000 0.889 5 L HN 0.301 8.706 8.230 0.292 0.000 0.433 6 Q N -2.022 117.816 119.800 0.063 0.000 2.061 6 Q HA -0.456 3.895 4.340 0.020 0.000 0.204 6 Q C 2.072 178.089 176.000 0.028 0.000 0.984 6 Q CA 3.466 59.290 55.803 0.035 0.000 0.846 6 Q CB -0.262 28.496 28.738 0.033 0.000 0.902 6 Q HN 0.044 8.366 8.270 0.087 0.000 0.421 7 E N -0.043 120.185 120.200 0.046 0.000 2.150 7 E HA -0.293 4.060 4.350 0.005 0.000 0.193 7 E C 2.100 178.716 176.600 0.026 0.000 0.985 7 E CA 2.915 59.335 56.400 0.033 0.000 0.814 7 E CB -0.634 29.095 29.700 0.047 0.000 0.752 7 E HN -0.632 7.680 8.360 0.070 0.090 0.466 8 W N 0.888 122.087 121.300 -0.169 0.000 2.333 8 W HA -0.445 4.110 4.660 -0.176 0.000 0.316 8 W C 1.588 177.980 176.519 -0.212 0.000 1.215 8 W CA 4.356 61.539 57.345 -0.269 0.000 1.278 8 W CB 0.228 29.290 29.460 -0.664 0.000 1.154 8 W HN 0.538 8.799 8.180 0.136 0.000 0.486 9 N N -1.169 117.559 118.700 0.046 0.000 2.036 9 N HA -0.490 4.190 4.740 -0.099 0.000 0.195 9 N C 2.086 177.522 175.510 -0.124 0.000 1.037 9 N CA 3.206 56.220 53.050 -0.060 0.000 0.855 9 N CB -0.302 38.171 38.487 -0.024 0.000 1.033 9 N HN -0.106 8.346 8.380 0.119 0.000 0.423 10 A N -1.344 121.424 122.820 -0.086 0.000 1.940 10 A HA -0.292 3.984 4.320 -0.073 0.000 0.219 10 A C 1.543 179.057 177.584 -0.116 0.000 1.176 10 A CA 2.534 54.521 52.037 -0.083 0.000 0.631 10 A CB -0.331 18.640 19.000 -0.049 0.000 0.814 10 A HN -0.338 7.781 8.150 -0.052 0.000 0.446 11 R N -4.109 116.292 120.500 -0.165 0.000 2.189 11 R HA -0.125 4.131 4.340 -0.141 0.000 0.218 11 R C 1.008 177.144 176.300 -0.274 0.000 1.074 11 R CA 1.158 57.136 56.100 -0.203 0.000 0.991 11 R CB 0.201 30.376 30.300 -0.207 0.000 0.883 11 R HN -0.628 7.541 8.270 -0.168 0.000 0.457 12 Q N -0.216 119.357 119.800 -0.377 0.000 2.271 12 Q HA -0.113 4.023 4.340 -0.340 0.000 0.273 12 Q C -0.515 175.396 176.000 -0.147 0.000 1.051 12 Q CA -0.652 54.959 55.803 -0.321 0.000 0.901 12 Q CB -0.225 28.290 28.738 -0.371 0.000 1.174 12 Q HN -0.549 7.383 8.270 -0.409 0.093 0.385 13 R N 3.793 124.230 120.500 -0.106 0.000 2.549 13 R HA -0.264 4.037 4.340 -0.064 0.000 0.336 13 R C -0.152 176.132 176.300 -0.027 0.000 0.891 13 R CA 0.742 56.807 56.100 -0.058 0.000 1.102 13 R CB -0.291 29.980 30.300 -0.047 0.000 0.899 13 R HN 0.429 8.620 8.270 -0.132 0.000 0.407 14 R N 1.863 122.345 120.500 -0.029 0.000 2.448 14 R HA -0.208 4.119 4.340 -0.022 0.000 0.336 14 R C -2.668 173.621 176.300 -0.018 0.000 1.038 14 R CA -0.687 55.403 56.100 -0.017 0.000 0.804 14 R CB -0.239 30.060 30.300 -0.001 0.000 2.350 14 R HN 0.598 8.843 8.270 -0.042 0.000 0.484 15 P HA 0.094 4.478 4.420 -0.060 0.000 0.271 15 P C -0.704 176.569 177.300 -0.045 0.000 1.226 15 P CA -0.021 63.049 63.100 -0.050 0.000 0.765 15 P CB 0.322 31.987 31.700 -0.058 0.000 0.835 16 R N 5.014 125.476 120.500 -0.062 0.000 2.015 16 R HA 0.196 4.515 4.340 -0.034 0.000 0.212 16 R C -0.034 176.217 176.300 -0.083 0.000 1.304 16 R CA 0.715 56.779 56.100 -0.060 0.000 1.040 16 R CB 1.061 31.333 30.300 -0.047 0.000 0.915 16 R HN 0.483 8.704 8.270 -0.081 0.000 0.465 17 S N -4.230 111.389 115.700 -0.135 0.000 2.570 17 S HA 0.191 4.611 4.470 -0.084 0.000 0.270 17 S C -0.329 174.181 174.600 -0.151 0.000 1.149 17 S CA -0.738 57.392 58.200 -0.117 0.000 0.837 17 S CB 2.007 65.151 63.200 -0.093 0.000 1.124 17 S HN -0.324 7.868 8.310 -0.197 0.000 0.465 18 L N 2.252 123.416 121.223 -0.098 0.000 2.083 18 L HA -0.297 3.990 4.340 -0.089 0.000 0.209 18 L C 1.619 178.432 176.870 -0.096 0.000 1.083 18 L CA 3.108 57.898 54.840 -0.082 0.000 0.752 18 L CB -0.540 41.498 42.059 -0.035 0.000 0.899 18 L HN 0.540 8.727 8.230 -0.072 0.000 0.433 19 E N -1.141 119.006 120.200 -0.089 0.000 2.110 19 E HA -0.298 4.012 4.350 -0.066 0.000 0.193 19 E C 2.545 179.052 176.600 -0.154 0.000 0.988 19 E CA 3.109 59.455 56.400 -0.089 0.000 0.804 19 E CB -0.399 29.267 29.700 -0.056 0.000 0.745 19 E HN 0.425 8.737 8.360 -0.080 0.000 0.458 20 T N 3.207 117.618 114.554 -0.238 0.000 2.652 20 T HA -0.464 3.699 4.350 -0.312 0.000 0.267 20 T C 1.563 175.774 174.700 -0.815 0.000 1.039 20 T CA 4.889 66.721 62.100 -0.446 0.000 1.153 20 T CB -0.125 68.478 68.868 -0.442 0.000 0.863 20 T HN -0.175 7.945 8.240 -0.199 0.000 0.428 21 V N 1.543 121.037 119.914 -0.701 0.000 2.343 21 V HA -0.443 3.271 4.120 -0.677 0.000 0.247 21 V C 1.664 177.670 176.094 -0.146 0.000 1.051 21 V CA 4.219 66.246 62.300 -0.455 0.000 1.036 21 V CB -0.944 30.775 31.823 -0.173 0.000 0.654 21 V HN -0.330 7.554 8.190 -0.511 0.000 0.451 22 R N -0.471 119.961 120.500 -0.114 0.000 2.096 22 R HA -0.342 3.967 4.340 -0.051 0.000 0.235 22 R C 2.270 178.552 176.300 -0.030 0.000 1.127 22 R CA 3.288 59.354 56.100 -0.055 0.000 0.968 22 R CB -0.358 29.923 30.300 -0.032 0.000 0.861 22 R HN -0.053 8.128 8.270 -0.149 0.000 0.440 23 R N -0.158 120.321 120.500 -0.036 0.000 2.091 23 R HA -0.261 4.105 4.340 0.044 0.000 0.238 23 R C 2.414 178.828 176.300 0.190 0.000 1.136 23 R CA 3.698 59.827 56.100 0.048 0.000 0.959 23 R CB -0.664 29.659 30.300 0.039 0.000 0.856 23 R HN 0.143 8.247 8.270 -0.103 0.104 0.437 24 W N -2.121 119.196 121.300 0.030 0.000 2.342 24 W HA -0.165 4.520 4.660 0.041 0.000 0.297 24 W C 2.170 178.685 176.519 -0.006 0.000 1.213 24 W CA 1.579 58.948 57.345 0.039 0.000 1.251 24 W CB -1.035 28.483 29.460 0.097 0.000 1.136 24 W HN 0.009 8.224 8.180 0.057 0.000 0.526 25 V N -1.250 118.753 119.914 0.148 0.000 2.295 25 V HA -0.511 3.581 4.120 -0.047 0.000 0.246 25 V C 2.837 178.908 176.094 -0.039 0.000 1.049 25 V CA 3.681 65.956 62.300 -0.041 0.000 1.024 25 V CB -0.975 30.711 31.823 -0.229 0.000 0.648 25 V HN -0.116 8.161 8.190 0.145 0.000 0.447 26 R N -0.298 120.197 120.500 -0.008 0.000 2.105 26 R HA -0.296 4.037 4.340 -0.012 0.000 0.239 26 R C 2.190 178.513 176.300 0.037 0.000 1.135 26 R CA 2.840 58.946 56.100 0.010 0.000 0.967 26 R CB -0.316 29.995 30.300 0.019 0.000 0.861 26 R HN -0.251 8.021 8.270 0.004 0.000 0.442 27 E N -3.391 116.853 120.200 0.073 0.000 2.338 27 E HA -0.106 4.275 4.350 0.051 0.000 0.197 27 E C -0.671 175.958 176.600 0.048 0.000 1.007 27 E CA 0.872 57.312 56.400 0.067 0.000 0.849 27 E CB -0.142 29.614 29.700 0.094 0.000 0.774 27 E HN -0.259 8.166 8.360 0.108 0.000 0.506 28 S N -3.462 112.266 115.700 0.046 0.000 3.783 28 S HA -0.327 4.165 4.470 0.037 0.000 0.360 28 S C -0.353 174.287 174.600 0.066 0.000 1.006 28 S CA 1.685 59.913 58.200 0.048 0.000 1.115 28 S CB -1.898 61.327 63.200 0.042 0.000 0.893 28 S HN -0.359 7.785 8.310 0.042 0.191 0.475 29 R N -1.241 119.300 120.500 0.069 0.000 2.700 29 R HA 0.150 4.525 4.340 0.057 0.000 0.377 29 R C -2.299 174.065 176.300 0.108 0.000 1.130 29 R CA -0.464 55.669 56.100 0.056 0.000 1.055 29 R CB 1.089 31.377 30.300 -0.019 0.000 1.387 29 R HN -0.760 7.559 8.270 0.081 0.000 0.580 30 I N -1.021 119.642 120.570 0.154 0.000 2.499 30 I HA 0.376 4.868 4.170 0.246 -0.174 0.288 30 I C -2.115 174.134 176.117 0.220 0.000 1.048 30 I CA -0.687 60.731 61.300 0.196 0.000 1.062 30 I CB 2.918 41.006 38.000 0.146 0.000 1.238 30 I HN -0.519 7.772 8.210 0.135 0.000 0.426 31 F N 6.819 126.820 119.950 0.084 0.000 2.569 31 F HA 0.540 5.082 4.527 0.025 0.000 0.312 31 F C -2.584 173.276 175.800 0.101 0.000 1.109 31 F CA -2.693 55.343 58.000 0.060 0.000 0.919 31 F CB 4.663 43.687 39.000 0.041 0.000 1.211 31 F HN 0.806 9.303 8.300 0.329 0.000 0.446 32 P HA 0.215 3.570 4.420 -1.775 0.000 0.272 32 P C -2.123 174.880 177.300 -0.496 0.000 1.223 32 P CA -1.388 61.309 63.100 -0.670 0.000 0.784 32 P CB -0.464 31.016 31.700 -0.367 0.000 0.923 33 P HA 0.021 4.223 4.420 -0.365 0.000 0.271 33 P C -1.378 175.710 177.300 -0.353 0.000 1.216 33 P CA -1.618 61.246 63.100 -0.393 0.000 0.776 33 P CB -0.399 31.114 31.700 -0.313 0.000 0.881 34 P HA -0.007 4.252 4.420 -0.385 -0.071 0.274 34 P C -0.788 176.408 177.300 -0.173 0.000 1.231 34 P CA -1.129 61.671 63.100 -0.500 0.000 0.790 34 P CB 1.027 32.000 31.700 -1.212 0.000 0.951 35 V N 2.036 121.824 119.914 -0.211 0.000 2.455 35 V HA -0.085 3.936 4.120 -0.165 0.000 0.273 35 V C -0.531 175.381 176.094 -0.303 0.000 1.045 35 V CA -0.290 61.865 62.300 -0.242 0.000 0.976 35 V CB 0.643 32.235 31.823 -0.385 0.000 0.993 35 V HN 0.530 8.466 8.190 -0.270 0.092 0.475 36 K N 8.932 129.095 120.400 -0.396 0.000 2.336 36 K HA -0.132 3.591 4.320 -0.995 0.000 0.290 36 K C -0.843 175.524 176.600 -0.388 0.000 1.067 36 K CA 0.641 56.522 56.287 -0.677 0.000 0.962 36 K CB -0.209 31.835 32.500 -0.759 0.000 1.008 36 K HN 0.487 8.588 8.250 -0.248 0.000 0.467 37 D N 5.065 125.264 120.400 -0.336 0.000 2.194 37 D HA -0.098 4.424 4.640 -0.196 0.000 0.204 37 D C 0.422 176.616 176.300 -0.175 0.000 0.964 37 D CA 1.028 54.897 54.000 -0.219 0.000 0.846 37 D CB 0.495 41.186 40.800 -0.181 0.000 0.962 37 D HN 0.292 8.439 8.370 -0.372 0.000 0.490 38 G N -1.807 106.876 108.800 -0.194 0.000 4.241 38 G HA2 -0.164 3.711 3.960 -0.141 0.000 0.193 38 G HA3 -0.164 3.734 3.960 -0.103 0.000 0.193 38 G C 0.192 175.024 174.900 -0.114 0.000 1.789 38 G CA -0.115 44.902 45.100 -0.137 0.000 1.025 38 G HN -0.113 8.019 8.290 -0.262 0.000 0.346 39 R N 1.003 121.450 120.500 -0.088 0.000 2.055 39 R HA 0.049 4.361 4.340 -0.046 0.000 0.226 39 R C 0.149 176.420 176.300 -0.049 0.000 1.135 39 R CA 0.961 57.028 56.100 -0.055 0.000 0.959 39 R CB 0.429 30.709 30.300 -0.033 0.000 0.854 39 R HN 0.274 8.489 8.270 -0.090 0.000 0.431 40 E N -3.934 116.231 120.200 -0.058 0.000 2.413 40 E HA 0.111 4.471 4.350 0.018 0.000 0.277 40 E C -1.992 174.575 176.600 -0.055 0.000 0.958 40 E CA -1.268 55.128 56.400 -0.006 0.000 0.779 40 E CB 2.116 31.850 29.700 0.056 0.000 1.278 40 E HN -0.479 7.833 8.360 -0.078 0.000 0.456 41 Y N -0.316 119.972 120.300 -0.021 0.000 2.526 41 Y HA -0.162 4.438 4.550 -0.152 -0.141 0.330 41 Y C -0.575 175.311 175.900 -0.024 0.000 1.156 41 Y CA 1.397 59.444 58.100 -0.087 0.000 1.419 41 Y CB 0.701 39.075 38.460 -0.142 0.000 1.250 41 Y HN 0.287 8.750 8.280 0.304 0.000 0.540 42 L N 2.123 123.331 121.223 -0.025 0.000 2.262 42 L HA 0.210 4.748 4.340 0.153 -0.106 0.288 42 L C -0.814 176.061 176.870 0.009 0.000 1.035 42 L CA -0.993 53.830 54.840 -0.027 0.000 0.820 42 L CB 0.560 42.397 42.059 -0.369 0.000 1.204 42 L HN 0.697 8.726 8.230 -0.153 0.109 0.424 43 F N 3.410 123.399 119.950 0.064 0.000 2.396 43 F HA 0.221 4.764 4.527 0.027 0.000 0.343 43 F C -0.473 175.502 175.800 0.290 0.000 1.104 43 F CA -0.958 57.090 58.000 0.079 0.000 1.161 43 F CB 1.937 40.880 39.000 -0.096 0.000 1.146 43 F HN 0.761 9.377 8.300 0.527 0.000 0.522 44 H N 4.303 123.602 119.070 0.382 0.000 2.707 44 H HA 0.004 4.728 4.556 0.280 0.000 0.359 44 H C 0.710 176.200 175.328 0.271 0.000 1.113 44 H CA 0.668 56.887 56.048 0.285 0.000 1.422 44 H CB 1.470 31.326 29.762 0.157 0.000 1.443 44 H HN 0.435 8.962 8.280 0.410 0.000 0.591 45 E N 7.445 127.402 120.200 -0.405 0.000 2.443 45 E HA -0.185 4.202 4.350 0.063 0.000 0.310 45 E C -1.218 175.382 176.600 -0.001 0.000 1.202 45 E CA 1.096 57.415 56.400 -0.135 0.000 1.301 45 E CB -1.982 27.616 29.700 -0.171 0.000 1.104 45 E HN 0.432 8.196 8.360 -0.993 0.000 0.487 46 S N 0.539 116.347 115.700 0.181 0.000 1.610 46 S HA -0.083 4.496 4.470 0.180 0.000 0.134 46 S C -0.306 174.472 174.600 0.297 0.000 0.563 46 S CA 0.769 59.116 58.200 0.244 0.000 1.548 46 S CB 0.355 63.748 63.200 0.323 0.000 0.843 46 S HN 0.321 8.694 8.310 0.244 0.084 0.275 47 A N 4.415 127.459 122.820 0.373 0.000 2.545 47 A HA -0.090 4.587 4.320 0.291 -0.183 0.253 47 A C -0.812 177.118 177.584 0.577 0.000 1.074 47 A CA 1.146 53.421 52.037 0.396 0.000 0.760 47 A CB 0.327 19.537 19.000 0.350 0.000 1.005 47 A HN -0.414 7.972 8.150 0.393 0.000 0.506 48 V N -2.301 117.879 119.914 0.443 0.000 3.160 48 V HA 0.489 4.986 4.120 0.628 0.000 0.310 48 V C -1.282 175.029 176.094 0.362 0.000 1.181 48 V CA -3.056 59.503 62.300 0.432 0.000 1.047 48 V CB 3.324 35.292 31.823 0.242 0.000 1.068 48 V HN 0.186 8.583 8.190 0.344 0.000 0.441 49 K N 1.994 122.570 120.400 0.293 0.000 2.436 49 K HA 0.044 4.675 4.320 0.193 -0.196 0.282 49 K C -0.337 176.318 176.600 0.091 0.000 1.044 49 K CA 1.083 57.463 56.287 0.154 0.000 1.028 49 K CB -0.407 32.094 32.500 0.002 0.000 0.919 49 K HN 0.364 8.780 8.250 0.276 0.000 0.474 50 V N 4.572 124.537 119.914 0.085 0.000 2.370 50 V HA -0.028 4.117 4.120 0.041 0.000 0.279 50 V C -0.656 175.429 176.094 -0.015 0.000 1.029 50 V CA -0.982 61.343 62.300 0.042 0.000 0.870 50 V CB 0.748 32.602 31.823 0.052 0.000 0.984 50 V HN 0.269 8.394 8.190 0.099 0.124 0.451 51 D N 6.487 126.869 120.400 -0.029 0.000 2.737 51 D HA -0.301 4.317 4.640 -0.038 0.000 0.238 51 D C -1.584 174.684 176.300 -0.054 0.000 1.157 51 D CA 1.181 55.156 54.000 -0.042 0.000 0.694 51 D CB -0.571 40.200 40.800 -0.048 0.000 1.021 51 D HN 0.299 8.658 8.370 -0.018 0.000 0.420 52 L N -4.513 116.670 121.223 -0.066 0.000 2.343 52 L HA 0.357 4.631 4.340 -0.110 0.000 0.275 52 L C -0.280 176.542 176.870 -0.080 0.000 1.056 52 L CA -0.995 53.785 54.840 -0.101 0.000 0.804 52 L CB -0.028 41.938 42.059 -0.154 0.000 1.203 52 L HN -0.380 7.817 8.230 -0.055 0.000 0.440 53 N N 4.032 122.683 118.700 -0.082 0.000 3.229 53 N HA 0.010 4.722 4.740 -0.045 0.000 0.275 53 N C -1.105 174.371 175.510 -0.056 0.000 1.225 53 N CA 0.144 53.160 53.050 -0.056 0.000 1.119 53 N CB -0.751 37.711 38.487 -0.042 0.000 1.392 53 N HN 0.325 8.644 8.380 -0.101 0.000 0.520 54 R N 2.634 123.100 120.500 -0.057 0.000 3.101 54 R HA 0.282 4.604 4.340 -0.030 0.000 0.242 54 R C -1.776 174.502 176.300 -0.036 0.000 1.831 54 R CA -1.028 55.045 56.100 -0.045 0.000 1.321 54 R CB 0.809 31.073 30.300 -0.061 0.000 1.512 54 R HN -0.392 7.791 8.270 -0.058 0.052 0.568 55 P HA 0.005 4.411 4.420 -0.023 0.000 0.209 55 P C -0.439 176.852 177.300 -0.016 0.000 1.201 55 P CA 0.837 63.925 63.100 -0.020 0.000 0.911 55 P CB 0.550 32.240 31.700 -0.016 0.000 0.758 56 V N -2.612 117.295 119.914 -0.011 0.000 2.969 56 V HA 0.203 4.318 4.120 -0.008 0.000 0.304 56 V C -0.044 176.047 176.094 -0.004 0.000 1.192 56 V CA -0.864 61.432 62.300 -0.007 0.000 0.962 56 V CB 2.683 34.501 31.823 -0.007 0.000 1.045 56 V HN -0.562 7.622 8.190 -0.010 0.000 0.428 57 T N 2.531 117.084 114.554 -0.001 0.000 2.821 57 T HA -0.020 4.332 4.350 0.003 0.000 0.267 57 T C 0.285 174.986 174.700 0.001 0.000 1.046 57 T CA 0.865 62.966 62.100 0.002 0.000 1.139 57 T CB 0.443 69.314 68.868 0.006 0.000 0.871 57 T HN 0.067 8.307 8.240 -0.001 0.000 0.454 58 G N 2.617 111.417 108.800 -0.000 0.000 2.826 58 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.623 58 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.623 58 G C -1.116 173.784 174.900 -0.000 0.000 1.127 58 G CA -0.675 44.425 45.100 -0.001 0.000 1.165 58 G HN -0.207 8.083 8.290 -0.001 0.000 0.504 59 S N 4.173 119.873 115.700 -0.001 0.000 2.718 59 S HA 0.239 4.709 4.470 -0.000 0.000 0.294 59 S C -0.365 174.234 174.600 -0.002 0.000 1.157 59 S CA -0.060 58.139 58.200 -0.001 0.000 1.121 59 S CB 0.460 63.659 63.200 -0.001 0.000 1.015 59 S HN -0.029 8.280 8.310 -0.002 0.000 0.479 60 L N 5.754 126.977 121.223 -0.001 0.000 2.375 60 L HA 0.210 4.548 4.340 -0.002 0.000 0.271 60 L C -0.458 176.411 176.870 -0.001 0.000 1.107 60 L CA 0.005 54.845 54.840 -0.001 0.000 0.806 60 L CB 0.825 42.883 42.059 -0.001 0.000 1.146 60 L HN 0.172 8.402 8.230 -0.001 0.000 0.447 61 L N 3.475 124.697 121.223 -0.002 0.000 2.438 61 L HA 0.253 4.593 4.340 -0.001 0.000 0.270 61 L C -1.238 175.631 176.870 -0.002 0.000 0.972 61 L CA 0.199 55.038 54.840 -0.002 0.000 0.831 61 L CB 1.402 43.460 42.059 -0.002 0.000 1.273 61 L HN 0.137 8.366 8.230 -0.002 0.000 0.405 62 K N 4.227 124.626 120.400 -0.001 0.000 2.501 62 K HA 0.276 4.595 4.320 -0.001 0.000 0.252 62 K C -0.736 175.863 176.600 -0.001 0.000 0.934 62 K CA -0.310 55.976 56.287 -0.001 0.000 0.797 62 K CB 1.744 34.243 32.500 -0.001 0.000 1.270 62 K HN 0.091 8.341 8.250 -0.001 0.000 0.431 63 R N 2.628 123.128 120.500 -0.001 0.000 2.549 63 R HA 0.145 4.484 4.340 -0.001 0.000 0.267 63 R C -0.630 175.669 176.300 -0.001 0.000 1.045 63 R CA -0.451 55.648 56.100 -0.001 0.000 1.115 63 R CB 0.657 30.956 30.300 -0.001 0.000 1.121 63 R HN 0.074 8.343 8.270 -0.001 0.000 0.543 64 I N 1.000 121.569 120.570 -0.001 0.000 2.410 64 I HA 0.064 4.234 4.170 -0.001 0.000 0.286 64 I C -0.611 175.505 176.117 -0.001 0.000 1.009 64 I CA -0.607 60.692 61.300 -0.001 0.000 1.111 64 I CB 1.795 39.794 38.000 -0.001 0.000 1.262 64 I HN 0.163 8.373 8.210 -0.001 0.000 0.443 65 R N 6.643 127.142 120.500 -0.001 0.000 2.514 65 R HA 0.207 4.546 4.340 -0.001 0.000 0.301 65 R C -0.593 175.706 176.300 -0.001 0.000 0.962 65 R CA -0.300 55.800 56.100 -0.001 0.000 0.882 65 R CB 1.144 31.444 30.300 -0.001 0.000 1.143 65 R HN 0.094 8.364 8.270 -0.001 0.000 0.452 66 N N 3.113 121.812 118.700 -0.001 0.000 2.434 66 N HA 0.092 4.831 4.740 -0.001 0.000 0.266 66 N C 0.124 175.634 175.510 -0.001 0.000 1.223 66 N CA 0.084 53.133 53.050 -0.001 0.000 0.972 66 N CB 1.183 39.670 38.487 -0.001 0.000 1.207 66 N HN 0.238 8.618 8.380 -0.001 0.000 0.525 67 G N -0.501 108.299 108.800 -0.001 0.000 3.107 67 G HA2 0.108 4.067 3.960 -0.001 0.000 0.232 67 G HA3 0.108 4.067 3.960 -0.001 0.000 0.232 67 G C -1.573 173.326 174.900 -0.001 0.000 1.339 67 G CA -0.037 45.062 45.100 -0.001 0.000 1.033 67 G HN 0.028 8.317 8.290 -0.001 0.000 0.567 68 K N 0.266 120.666 120.400 -0.001 0.000 2.561 68 K HA 0.139 4.459 4.320 -0.000 0.000 0.254 68 K C -0.919 175.680 176.600 -0.000 0.000 0.942 68 K CA -0.262 56.025 56.287 -0.000 0.000 0.818 68 K CB 1.504 34.004 32.500 -0.001 0.000 1.306 68 K HN 0.132 8.382 8.250 -0.001 0.000 0.435 69 K N 3.621 124.021 120.400 -0.000 0.000 2.240 69 K HA 0.163 4.483 4.320 -0.000 0.000 0.271 69 K C -0.782 175.818 176.600 -0.000 0.000 1.018 69 K CA -0.566 55.720 56.287 -0.000 0.000 0.874 69 K CB 0.692 33.192 32.500 -0.000 0.000 1.098 69 K HN 0.227 8.477 8.250 -0.000 0.000 0.458 70 A N 2.957 125.777 122.820 -0.000 0.000 2.325 70 A HA 0.227 4.547 4.320 -0.000 0.000 0.333 70 A C -0.690 176.894 177.584 -0.000 0.000 1.155 70 A CA -0.346 51.691 52.037 -0.000 0.000 0.814 70 A CB 0.972 19.971 19.000 -0.000 0.000 1.206 70 A HN 0.256 8.405 8.150 -0.000 0.000 0.482 71 K N 1.015 121.415 120.400 -0.000 0.000 2.545 71 K HA 0.171 4.491 4.320 -0.000 0.000 0.252 71 K C -0.587 176.013 176.600 -0.000 0.000 0.948 71 K CA -0.414 55.873 56.287 -0.000 0.000 0.827 71 K CB 0.175 32.674 32.500 -0.000 0.000 1.128 71 K HN 0.328 8.578 8.250 -0.000 0.000 0.429 72 S N 0.000 115.700 115.700 -0.000 0.000 2.498 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 72 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 72 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 72 S HN 0.000 8.310 8.310 -0.000 0.000 0.517