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 2ct2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNLD ALREVLECPI CMESFTEEQL RPKLLHCGHT ICRQCLEKLL DATA SEQUENCE ASSINGVRCP FCSKITRITS LTQLTDNLTV LKSGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.978 116.676 115.700 -0.002 0.000 2.706 2 S HA 0.405 4.874 4.470 -0.002 0.000 0.270 2 S C -1.511 173.087 174.600 -0.003 0.000 1.163 2 S CA 0.485 58.683 58.200 -0.003 0.000 1.042 2 S CB 0.320 63.518 63.200 -0.003 0.000 1.079 2 S HN 0.151 8.459 8.310 -0.002 0.000 0.474 3 S N 2.867 118.566 115.700 -0.003 0.000 2.611 3 S HA 0.041 4.509 4.470 -0.004 0.000 0.270 3 S C -1.219 173.379 174.600 -0.003 0.000 1.131 3 S CA 0.504 58.702 58.200 -0.003 0.000 0.826 3 S CB 0.995 64.193 63.200 -0.003 0.000 1.095 3 S HN -0.142 8.167 8.310 -0.003 0.000 0.461 4 G N 1.110 109.908 108.800 -0.003 0.000 2.344 4 G HA2 0.306 4.264 3.960 -0.003 0.000 0.252 4 G HA3 0.306 4.264 3.960 -0.003 0.000 0.252 4 G C -1.769 173.129 174.900 -0.004 0.000 1.415 4 G CA -0.667 44.431 45.100 -0.003 0.000 1.224 4 G HN 0.511 8.798 8.290 -0.004 0.000 0.616 5 S N 1.222 116.920 115.700 -0.004 0.000 2.615 5 S HA 0.284 4.751 4.470 -0.004 0.000 0.269 5 S C -0.869 173.728 174.600 -0.004 0.000 1.161 5 S CA -0.499 57.698 58.200 -0.004 0.000 0.817 5 S CB 1.730 64.927 63.200 -0.005 0.000 1.131 5 S HN -0.029 8.278 8.310 -0.004 0.000 0.467 6 S N 2.285 117.983 115.700 -0.004 0.000 2.554 6 S HA 0.240 4.708 4.470 -0.004 0.000 0.278 6 S C 0.174 174.771 174.600 -0.005 0.000 1.242 6 S CA -0.188 58.010 58.200 -0.004 0.000 1.051 6 S CB 0.695 63.892 63.200 -0.004 0.000 0.986 6 S HN 0.003 8.310 8.310 -0.005 0.000 0.502 7 G N 0.374 109.171 108.800 -0.005 0.000 2.890 7 G HA2 0.108 4.064 3.960 -0.006 0.000 0.189 7 G HA3 0.108 4.064 3.960 -0.005 0.000 0.189 7 G C -0.960 173.937 174.900 -0.005 0.000 1.342 7 G CA -0.616 44.481 45.100 -0.006 0.000 1.026 7 G HN 0.308 8.595 8.290 -0.004 0.000 0.579 8 N N -2.483 116.214 118.700 -0.005 0.000 2.701 8 N HA -0.451 4.286 4.740 -0.005 0.000 0.252 8 N C -1.391 174.116 175.510 -0.005 0.000 1.002 8 N CA 0.574 53.620 53.050 -0.005 0.000 0.758 8 N CB -1.569 36.915 38.487 -0.004 0.000 0.937 8 N HN 0.167 8.544 8.380 -0.006 0.000 0.538 9 L N -0.665 120.554 121.223 -0.006 0.000 2.377 9 L HA 0.182 4.519 4.340 -0.006 0.000 0.270 9 L C -1.428 175.437 176.870 -0.008 0.000 0.991 9 L CA -0.265 54.571 54.840 -0.006 0.000 0.851 9 L CB 1.336 43.391 42.059 -0.006 0.000 1.218 9 L HN -0.490 7.722 8.230 -0.007 0.013 0.420 10 D N 6.765 127.161 120.400 -0.007 0.000 2.479 10 D HA 0.214 4.848 4.640 -0.010 0.000 0.246 10 D C -0.983 175.313 176.300 -0.007 0.000 1.336 10 D CA 0.379 54.374 54.000 -0.009 0.000 0.967 10 D CB 1.235 42.030 40.800 -0.010 0.000 1.275 10 D HN 0.383 8.749 8.370 -0.006 0.000 0.577 11 A N 3.227 126.043 122.820 -0.007 0.000 1.975 11 A HA 0.071 4.388 4.320 -0.005 0.000 0.197 11 A C 0.406 177.987 177.584 -0.005 0.000 1.537 11 A CA 0.454 52.488 52.037 -0.005 0.000 0.972 11 A CB 0.541 19.538 19.000 -0.004 0.000 1.019 11 A HN 0.279 8.424 8.150 -0.008 0.000 0.488 12 L N 1.177 122.397 121.223 -0.006 0.000 2.540 12 L HA -0.128 4.210 4.340 -0.002 0.000 0.276 12 L C 0.958 177.825 176.870 -0.006 0.000 1.212 12 L CA 0.725 55.562 54.840 -0.005 0.000 0.893 12 L CB 0.691 42.745 42.059 -0.008 0.000 1.138 12 L HN -0.332 7.894 8.230 -0.007 0.000 0.491 13 R N 1.137 121.636 120.500 -0.002 0.000 2.142 13 R HA -0.012 4.324 4.340 -0.006 0.000 0.204 13 R C 0.381 176.683 176.300 0.002 0.000 1.059 13 R CA -0.155 55.944 56.100 -0.002 0.000 1.055 13 R CB -0.051 30.249 30.300 -0.000 0.000 0.976 13 R HN 0.290 8.561 8.270 0.001 0.000 0.483 14 E N 0.710 120.916 120.200 0.010 0.000 2.485 14 E HA -0.165 4.200 4.350 0.025 0.000 0.266 14 E C 0.691 177.306 176.600 0.024 0.000 1.137 14 E CA 0.208 56.622 56.400 0.023 0.000 1.010 14 E CB 0.357 30.076 29.700 0.031 0.000 0.986 14 E HN -0.111 8.254 8.360 0.009 0.000 0.460 15 V N -2.328 117.618 119.914 0.053 0.000 3.039 15 V HA 0.178 4.305 4.120 0.012 0.000 0.369 15 V C -0.700 175.457 176.094 0.105 0.000 1.344 15 V CA -0.683 61.654 62.300 0.061 0.000 1.270 15 V CB -0.227 31.651 31.823 0.091 0.000 1.284 15 V HN 0.132 8.364 8.190 0.069 0.000 0.518 16 L N -0.954 120.316 121.223 0.079 0.000 2.230 16 L HA -0.390 4.099 4.340 0.248 0.000 0.217 16 L C 0.422 177.219 176.870 -0.123 0.000 1.090 16 L CA 2.170 57.073 54.840 0.105 0.000 0.771 16 L CB -0.571 41.515 42.059 0.045 0.000 0.892 16 L HN -0.310 7.868 8.230 0.053 0.084 0.438 17 E N -6.324 113.701 120.200 -0.292 0.000 2.232 17 E HA -0.016 3.771 4.350 -0.937 0.000 0.265 17 E C -1.311 174.864 176.600 -0.709 0.000 1.001 17 E CA -1.220 54.809 56.400 -0.618 0.000 0.870 17 E CB 2.348 31.865 29.700 -0.304 0.000 1.175 17 E HN -0.753 7.473 8.360 -0.142 0.049 0.407 18 C N 3.628 122.452 119.300 -0.793 0.000 2.637 18 C HA 0.194 4.657 4.460 0.006 0.000 0.418 18 C C -0.625 174.338 174.990 -0.045 0.000 1.319 18 C CA -2.664 56.201 59.018 -0.255 0.000 1.949 18 C CB 0.193 27.887 27.740 -0.077 0.000 2.639 18 C HN 0.045 7.786 8.230 -0.814 0.000 0.594 19 P HA 0.014 4.435 4.420 0.001 0.000 0.239 19 P C -1.282 176.140 177.300 0.203 0.000 1.184 19 P CA 1.854 65.009 63.100 0.091 0.000 0.760 19 P CB -0.226 31.460 31.700 -0.023 0.000 0.884 20 I N -2.180 118.494 120.570 0.172 0.000 3.578 20 I HA -0.009 4.240 4.170 0.131 0.000 0.238 20 I C 1.303 177.446 176.117 0.043 0.000 1.080 20 I CA 1.275 62.644 61.300 0.115 0.000 1.538 20 I CB 0.856 38.905 38.000 0.081 0.000 1.477 20 I HN -0.394 7.803 8.210 0.145 0.099 0.464 21 C N -2.857 116.458 119.300 0.024 0.000 2.446 21 C HA 0.028 4.488 4.460 -0.000 0.000 0.279 21 C C 0.675 175.646 174.990 -0.032 0.000 1.366 21 C CA -0.325 58.691 59.018 -0.003 0.000 1.763 21 C CB 0.992 28.731 27.740 -0.001 0.000 1.929 21 C HN 0.103 8.358 8.230 0.041 0.000 0.509 22 M N -0.857 118.706 119.600 -0.061 0.000 2.503 22 M HA -0.348 4.241 4.480 -0.133 -0.189 0.208 22 M C -1.713 174.512 176.300 -0.125 0.000 0.434 22 M CA 0.812 56.053 55.300 -0.099 0.000 0.551 22 M CB -2.483 30.083 32.600 -0.057 0.000 2.025 22 M HN -0.391 7.765 8.290 -0.053 0.102 0.827 23 E N -1.232 118.865 120.200 -0.171 0.000 2.187 23 E HA 0.280 4.562 4.350 -0.112 0.000 0.268 23 E C -0.148 176.306 176.600 -0.244 0.000 0.896 23 E CA -1.889 54.422 56.400 -0.148 0.000 0.766 23 E CB 2.449 32.103 29.700 -0.077 0.000 1.142 23 E HN -0.409 7.831 8.360 -0.200 0.000 0.408 24 S N 4.647 120.246 115.700 -0.168 0.000 2.784 24 S HA -0.289 4.048 4.470 -0.222 0.000 0.322 24 S C -0.145 174.406 174.600 -0.081 0.000 1.234 24 S CA 0.740 58.851 58.200 -0.148 0.000 1.064 24 S CB 0.253 63.422 63.200 -0.051 0.000 0.787 24 S HN 0.581 8.823 8.310 -0.114 0.000 0.506 25 F N 6.384 126.344 119.950 0.016 0.000 2.495 25 F HA -0.202 4.404 4.527 0.020 -0.067 0.370 25 F C 0.197 176.006 175.800 0.014 0.000 1.117 25 F CA 1.001 59.012 58.000 0.018 0.000 1.060 25 F CB -1.111 37.901 39.000 0.020 0.000 1.065 25 F HN -0.298 7.864 8.300 -0.230 0.000 0.571 26 T N 0.936 115.609 114.554 0.198 0.000 2.770 26 T HA 0.292 4.704 4.350 0.104 0.000 0.297 26 T C 0.526 175.283 174.700 0.095 0.000 0.997 26 T CA -1.934 60.234 62.100 0.114 0.000 0.949 26 T CB 1.918 70.828 68.868 0.070 0.000 0.941 26 T HN -0.018 8.344 8.240 0.204 0.000 0.457 27 E N 7.273 127.517 120.200 0.072 0.000 2.086 27 E HA -0.527 3.848 4.350 0.042 0.000 0.200 27 E C 0.639 177.262 176.600 0.039 0.000 1.012 27 E CA 3.811 60.238 56.400 0.045 0.000 0.812 27 E CB -0.257 29.461 29.700 0.029 0.000 0.743 27 E HN 0.563 8.966 8.360 0.072 0.000 0.453 28 E N -3.763 116.459 120.200 0.036 0.000 2.136 28 E HA -0.304 4.060 4.350 0.023 0.000 0.208 28 E C 0.560 177.179 176.600 0.030 0.000 1.035 28 E CA 2.207 58.625 56.400 0.029 0.000 0.838 28 E CB -0.510 29.206 29.700 0.027 0.000 0.748 28 E HN -0.105 8.278 8.360 0.038 0.000 0.459 29 Q N -2.587 117.237 119.800 0.040 0.000 2.245 29 Q HA 0.039 4.399 4.340 0.033 0.000 0.172 29 Q C -0.181 175.855 176.000 0.059 0.000 0.604 29 Q CA 0.269 56.097 55.803 0.041 0.000 0.812 29 Q CB 2.608 31.368 28.738 0.036 0.000 1.149 29 Q HN -0.518 7.779 8.270 0.048 0.003 0.467 30 L N 2.092 123.365 121.223 0.082 0.000 2.536 30 L HA -0.056 4.354 4.340 0.118 0.000 0.282 30 L C -1.093 175.879 176.870 0.169 0.000 1.174 30 L CA 0.022 54.942 54.840 0.134 0.000 0.989 30 L CB -1.162 40.989 42.059 0.152 0.000 1.311 30 L HN -0.579 7.695 8.230 0.073 0.000 0.455 31 R N 3.755 124.316 120.500 0.100 0.000 2.254 31 R HA 0.274 4.638 4.340 0.039 0.000 0.318 31 R C -1.981 174.273 176.300 -0.078 0.000 1.031 31 R CA -3.018 53.099 56.100 0.028 0.000 0.905 31 R CB 0.805 31.106 30.300 0.001 0.000 1.050 31 R HN -0.311 8.007 8.270 0.080 0.000 0.456 32 P HA -0.026 3.622 4.420 -1.288 0.000 0.270 32 P C -1.493 175.558 177.300 -0.415 0.000 1.242 32 P CA -0.224 62.361 63.100 -0.859 0.000 0.768 32 P CB 0.155 31.163 31.700 -1.153 0.000 0.820 33 K N 2.489 122.714 120.400 -0.292 0.000 2.259 33 K HA 0.357 4.608 4.320 -0.116 0.000 0.252 33 K C -1.924 174.634 176.600 -0.070 0.000 0.936 33 K CA -2.378 53.836 56.287 -0.123 0.000 0.810 33 K CB 3.129 35.602 32.500 -0.044 0.000 1.143 33 K HN 0.528 8.593 8.250 -0.309 0.000 0.427 34 L N 4.199 125.406 121.223 -0.027 0.000 2.296 34 L HA 0.462 4.969 4.340 0.036 -0.145 0.286 34 L C -1.859 175.059 176.870 0.079 0.000 1.023 34 L CA -1.643 53.210 54.840 0.021 0.000 0.812 34 L CB 2.261 44.319 42.059 -0.001 0.000 1.223 34 L HN 0.661 8.790 8.230 -0.030 0.083 0.421 35 L N 3.553 124.844 121.223 0.113 0.000 2.456 35 L HA 0.023 4.455 4.340 0.154 0.000 0.257 35 L C 0.408 177.401 176.870 0.205 0.000 1.162 35 L CA -0.522 54.407 54.840 0.149 0.000 0.808 35 L CB 0.650 42.788 42.059 0.131 0.000 1.136 35 L HN -0.275 8.027 8.230 0.121 0.000 0.466 36 H N -3.406 115.674 119.070 0.016 0.000 2.560 36 H HA -0.253 4.301 4.556 -0.003 0.000 0.283 36 H C 1.241 176.566 175.328 -0.005 0.000 1.028 36 H CA 1.676 57.727 56.048 0.003 0.000 1.221 36 H CB -0.002 29.763 29.762 0.005 0.000 1.363 36 H HN 0.475 8.911 8.280 0.259 0.000 0.594 37 C N -6.625 112.747 119.300 0.120 0.000 2.538 37 C HA 0.117 4.595 4.460 0.029 0.000 0.281 37 C C 0.667 175.621 174.990 -0.061 0.000 1.320 37 C CA 0.228 59.263 59.018 0.028 0.000 1.714 37 C CB 0.470 28.235 27.740 0.042 0.000 2.095 37 C HN 0.141 8.362 8.230 0.139 0.092 0.497 38 G N 0.633 109.403 108.800 -0.049 0.000 3.110 38 G HA2 -0.178 3.760 3.960 -0.037 0.000 0.205 38 G HA3 -0.178 3.688 3.960 -0.156 0.000 0.205 38 G C -0.664 174.208 174.900 -0.047 0.000 1.019 38 G CA -0.279 44.768 45.100 -0.087 0.000 0.826 38 G HN -0.557 7.750 8.290 0.028 0.000 0.481 39 H N 1.943 121.060 119.070 0.078 0.000 2.871 39 H HA -0.094 4.475 4.556 0.020 0.000 0.355 39 H C -0.899 174.499 175.328 0.116 0.000 1.092 39 H CA 0.537 56.638 56.048 0.088 0.000 1.420 39 H CB 1.132 31.012 29.762 0.197 0.000 1.400 39 H HN -0.735 7.459 8.280 -0.143 0.000 0.604 40 T N 3.488 118.197 114.554 0.258 0.000 2.794 40 T HA 0.755 5.353 4.350 0.115 -0.179 0.280 40 T C -0.901 173.987 174.700 0.313 0.000 0.987 40 T CA 0.138 62.350 62.100 0.188 0.000 0.993 40 T CB 1.020 69.959 68.868 0.120 0.000 0.939 40 T HN 0.218 8.608 8.240 0.250 0.000 0.449 41 I N 3.089 123.799 120.570 0.232 0.000 2.802 41 I HA 0.333 4.788 4.170 0.474 0.000 0.298 41 I C -1.065 175.202 176.117 0.251 0.000 1.176 41 I CA -2.157 59.335 61.300 0.321 0.000 1.025 41 I CB 5.131 43.275 38.000 0.240 0.000 1.243 41 I HN 0.734 9.004 8.210 0.100 0.000 0.424 42 C N 3.371 122.931 119.300 0.434 0.000 2.632 42 C HA 0.456 5.260 4.460 0.283 -0.174 0.415 42 C C 2.019 177.097 174.990 0.147 0.000 1.332 42 C CA -1.919 57.306 59.018 0.345 0.000 1.874 42 C CB -0.070 27.898 27.740 0.380 0.000 2.596 42 C HN 0.339 8.848 8.230 0.465 0.000 0.590 43 R N 6.601 127.151 120.500 0.083 0.000 2.178 43 R HA -0.524 3.835 4.340 0.033 0.000 0.257 43 R C 1.484 177.813 176.300 0.049 0.000 1.163 43 R CA 3.319 59.447 56.100 0.047 0.000 0.981 43 R CB -1.312 29.006 30.300 0.030 0.000 0.878 43 R HN 0.781 8.978 8.270 0.068 0.114 0.454 44 Q N -0.457 119.382 119.800 0.065 0.000 2.014 44 Q HA -0.289 4.072 4.340 0.035 0.000 0.207 44 Q C 1.933 177.955 176.000 0.037 0.000 0.993 44 Q CA 3.066 58.898 55.803 0.048 0.000 0.850 44 Q CB -0.473 28.297 28.738 0.054 0.000 0.916 44 Q HN -0.062 8.237 8.270 0.088 0.024 0.417 45 C N -0.550 118.780 119.300 0.051 0.000 2.446 45 C HA -0.220 4.248 4.460 0.013 0.000 0.277 45 C C 2.547 177.544 174.990 0.011 0.000 1.275 45 C CA 3.631 62.666 59.018 0.028 0.000 1.727 45 C CB -1.484 26.282 27.740 0.043 0.000 2.010 45 C HN -0.577 7.700 8.230 0.078 0.000 0.486 46 L N -0.453 120.786 121.223 0.026 0.000 2.131 46 L HA -0.385 3.953 4.340 -0.003 0.000 0.210 46 L C 1.656 178.526 176.870 -0.000 0.000 1.092 46 L CA 3.475 58.321 54.840 0.010 0.000 0.759 46 L CB -0.119 41.953 42.059 0.022 0.000 0.903 46 L HN -0.130 8.130 8.230 0.050 0.000 0.435 47 E N -0.616 119.588 120.200 0.007 0.000 2.051 47 E HA -0.408 3.942 4.350 -0.001 0.000 0.192 47 E C 2.482 179.079 176.600 -0.005 0.000 0.991 47 E CA 3.490 59.892 56.400 0.002 0.000 0.799 47 E CB -0.700 29.004 29.700 0.008 0.000 0.748 47 E HN 0.432 8.588 8.360 0.016 0.214 0.449 48 K N -0.553 119.843 120.400 -0.006 0.000 2.113 48 K HA -0.270 4.044 4.320 -0.010 0.000 0.208 48 K C 2.941 179.529 176.600 -0.020 0.000 1.047 48 K CA 2.858 59.138 56.287 -0.013 0.000 0.928 48 K CB -0.404 32.087 32.500 -0.014 0.000 0.716 48 K HN -0.621 7.629 8.250 -0.001 0.000 0.446 49 L N -1.374 119.833 121.223 -0.026 0.000 2.049 49 L HA -0.254 4.064 4.340 -0.036 0.000 0.203 49 L C 1.555 178.408 176.870 -0.028 0.000 1.074 49 L CA 2.550 57.370 54.840 -0.034 0.000 0.749 49 L CB 0.060 42.092 42.059 -0.046 0.000 0.907 49 L HN -0.807 7.303 8.230 -0.023 0.107 0.439 50 L N -1.108 120.101 121.223 -0.024 0.000 2.013 50 L HA -0.404 3.920 4.340 -0.027 0.000 0.212 50 L C 1.612 178.471 176.870 -0.018 0.000 1.073 50 L CA 2.595 57.422 54.840 -0.022 0.000 0.753 50 L CB 0.115 42.163 42.059 -0.017 0.000 0.890 50 L HN 0.061 8.278 8.230 -0.021 0.000 0.432 51 A N -3.119 119.692 122.820 -0.014 0.000 1.893 51 A HA -0.368 3.947 4.320 -0.009 0.000 0.222 51 A C 1.269 178.845 177.584 -0.013 0.000 1.309 51 A CA 2.627 54.657 52.037 -0.012 0.000 0.681 51 A CB -0.482 18.512 19.000 -0.010 0.000 0.842 51 A HN 0.156 8.191 8.150 -0.013 0.108 0.468 52 S N -0.584 115.107 115.700 -0.016 0.000 2.335 52 S HA -0.141 4.321 4.470 -0.013 0.000 0.216 52 S C 1.162 175.752 174.600 -0.017 0.000 1.032 52 S CA 1.349 59.539 58.200 -0.016 0.000 1.000 52 S CB 0.387 63.576 63.200 -0.018 0.000 0.928 52 S HN -0.192 8.108 8.310 -0.017 0.000 0.434 53 S N 1.154 116.842 115.700 -0.021 0.000 2.537 53 S HA -0.209 4.248 4.470 -0.021 0.000 0.280 53 S C -0.394 174.194 174.600 -0.020 0.000 1.335 53 S CA 0.869 59.056 58.200 -0.022 0.000 1.025 53 S CB 1.013 64.195 63.200 -0.029 0.000 0.836 53 S HN -0.598 7.698 8.310 -0.023 0.000 0.523 54 I N 0.330 120.889 120.570 -0.019 0.000 4.578 54 I HA 0.040 4.201 4.170 -0.015 0.000 0.312 54 I C -1.589 174.518 176.117 -0.018 0.000 1.224 54 I CA 0.371 61.662 61.300 -0.016 0.000 1.318 54 I CB 1.047 39.040 38.000 -0.012 0.000 1.388 54 I HN 0.490 8.687 8.210 -0.020 0.000 0.461 55 N N 1.099 119.787 118.700 -0.020 0.000 2.546 55 N HA 0.196 4.926 4.740 -0.018 0.000 0.286 55 N C -1.423 174.067 175.510 -0.033 0.000 1.259 55 N CA -0.944 52.094 53.050 -0.021 0.000 0.939 55 N CB -0.640 37.838 38.487 -0.015 0.000 1.243 55 N HN -0.053 8.315 8.380 -0.020 0.000 0.511 56 G N -3.315 105.459 108.800 -0.043 0.000 2.576 56 G HA2 -0.300 3.748 3.960 -0.085 0.000 0.686 56 G HA3 -0.300 3.612 3.960 -0.079 0.000 0.686 56 G C -1.915 172.947 174.900 -0.063 0.000 1.242 56 G CA -0.738 44.320 45.100 -0.070 0.000 0.819 56 G HN -0.424 7.763 8.290 -0.036 0.082 0.655 57 V N 1.337 121.204 119.914 -0.078 0.000 2.465 57 V HA 0.061 4.152 4.120 -0.049 0.000 0.279 57 V C -0.192 175.869 176.094 -0.056 0.000 1.045 57 V CA -0.832 61.432 62.300 -0.060 0.000 0.938 57 V CB 1.672 33.463 31.823 -0.053 0.000 0.986 57 V HN -0.285 7.773 8.190 -0.107 0.067 0.467 58 R N 7.554 128.026 120.500 -0.047 0.000 2.216 58 R HA 0.045 4.367 4.340 -0.031 0.000 0.332 58 R C -1.031 175.239 176.300 -0.050 0.000 1.056 58 R CA -0.836 55.240 56.100 -0.040 0.000 0.901 58 R CB 0.431 30.709 30.300 -0.037 0.000 1.039 58 R HN 0.188 8.430 8.270 -0.046 0.000 0.456 59 C N 8.678 127.964 119.300 -0.023 0.000 2.651 59 C HA 0.179 4.594 4.460 -0.076 0.000 0.410 59 C C 0.236 175.158 174.990 -0.114 0.000 1.372 59 C CA -2.889 56.110 59.018 -0.032 0.000 1.707 59 C CB -0.015 27.795 27.740 0.118 0.000 2.501 59 C HN 0.764 8.995 8.230 0.000 0.000 0.598 60 P HA 0.001 4.292 4.420 -0.214 0.000 0.239 60 P C -1.417 175.643 177.300 -0.400 0.000 1.184 60 P CA 0.931 63.797 63.100 -0.389 0.000 0.760 60 P CB -0.472 30.907 31.700 -0.535 0.000 0.884 61 F N -1.767 118.165 119.950 -0.029 0.000 2.482 61 F HA 0.132 4.602 4.527 -0.094 0.000 0.278 61 F C 1.257 177.090 175.800 0.055 0.000 0.969 61 F CA 1.346 59.299 58.000 -0.078 0.000 1.223 61 F CB 0.070 38.823 39.000 -0.411 0.000 1.140 61 F HN -0.363 7.723 8.300 -0.164 0.115 0.672 62 C N -4.815 114.700 119.300 0.358 0.000 2.791 62 C HA 0.339 4.929 4.460 0.217 0.000 0.288 62 C C 0.769 175.839 174.990 0.132 0.000 1.271 62 C CA -1.112 58.054 59.018 0.247 0.000 1.726 62 C CB 2.077 29.971 27.740 0.258 0.000 2.145 62 C HN -0.333 8.157 8.230 0.434 0.000 0.572 63 S N 0.848 116.609 115.700 0.103 0.000 3.867 63 S HA -0.306 4.323 4.470 0.018 -0.149 0.334 63 S C -1.380 173.245 174.600 0.041 0.000 1.069 63 S CA 0.492 58.719 58.200 0.044 0.000 0.977 63 S CB -1.047 62.172 63.200 0.031 0.000 0.889 63 S HN 0.043 8.349 8.310 0.128 0.080 0.484 64 K N 1.168 121.601 120.400 0.055 0.000 2.296 64 K HA 0.097 4.435 4.320 0.031 0.000 0.257 64 K C -0.727 175.873 176.600 0.001 0.000 1.088 64 K CA -1.464 54.846 56.287 0.038 0.000 0.980 64 K CB 0.316 32.852 32.500 0.060 0.000 1.430 64 K HN -0.600 7.700 8.250 0.083 0.000 0.441 65 I N 3.990 124.550 120.570 -0.018 0.000 2.996 65 I HA -0.347 3.886 4.170 -0.053 -0.095 0.310 65 I C 0.995 177.041 176.117 -0.118 0.000 1.225 65 I CA -0.029 61.240 61.300 -0.052 0.000 1.442 65 I CB -1.037 36.939 38.000 -0.039 0.000 1.334 65 I HN 0.040 8.247 8.210 -0.005 0.000 0.550 66 T N 10.831 125.275 114.554 -0.183 0.000 3.281 66 T HA 0.105 4.069 4.350 -0.643 0.000 0.359 66 T C -0.573 173.918 174.700 -0.348 0.000 1.459 66 T CA -0.902 60.948 62.100 -0.418 0.000 1.114 66 T CB -0.345 68.311 68.868 -0.354 0.000 1.162 66 T HN 0.453 8.561 8.240 -0.130 0.053 0.665 67 R N 5.849 126.184 120.500 -0.275 0.000 2.903 67 R HA -0.202 4.087 4.340 -0.084 0.000 0.315 67 R C -0.706 175.546 176.300 -0.080 0.000 1.219 67 R CA 0.514 56.546 56.100 -0.114 0.000 0.977 67 R CB -2.031 28.253 30.300 -0.027 0.000 1.042 67 R HN 0.096 8.205 8.270 -0.268 0.000 0.466 68 I N -2.655 117.872 120.570 -0.073 0.000 2.571 68 I HA 0.368 4.546 4.170 0.014 0.000 0.286 68 I C -0.964 175.144 176.117 -0.015 0.000 1.134 68 I CA -1.051 60.237 61.300 -0.021 0.000 1.052 68 I CB 1.610 39.602 38.000 -0.013 0.000 1.237 68 I HN -0.190 7.965 8.210 -0.083 0.005 0.435 69 T N 4.926 119.479 114.554 -0.001 0.000 2.904 69 T HA -0.126 4.220 4.350 -0.008 0.000 0.267 69 T C 0.615 175.315 174.700 -0.000 0.000 1.059 69 T CA 1.803 63.901 62.100 -0.003 0.000 1.137 69 T CB 0.447 69.316 68.868 0.002 0.000 0.879 69 T HN 0.579 8.823 8.240 0.008 0.000 0.467 70 S N -1.018 114.685 115.700 0.005 0.000 2.621 70 S HA 0.172 4.644 4.470 0.003 0.000 0.302 70 S C 0.490 175.094 174.600 0.008 0.000 1.093 70 S CA -1.402 56.802 58.200 0.006 0.000 1.017 70 S CB 1.466 64.671 63.200 0.008 0.000 1.077 70 S HN -0.615 7.681 8.310 0.010 0.021 0.517 71 L N 2.090 123.317 121.223 0.006 0.000 2.201 71 L HA -0.086 4.257 4.340 0.005 0.000 0.212 71 L C 1.465 178.341 176.870 0.010 0.000 1.105 71 L CA 2.296 57.139 54.840 0.006 0.000 0.775 71 L CB 0.029 42.091 42.059 0.004 0.000 0.913 71 L HN 0.517 8.750 8.230 0.005 0.000 0.440 72 T N -2.565 111.995 114.554 0.010 0.000 3.043 72 T HA -0.190 4.163 4.350 0.005 0.000 0.263 72 T C 0.853 175.566 174.700 0.022 0.000 1.094 72 T CA 1.775 63.881 62.100 0.010 0.000 1.127 72 T CB -0.017 68.854 68.868 0.006 0.000 0.905 72 T HN -0.404 7.811 8.240 0.009 0.030 0.490 73 Q N -2.013 117.805 119.800 0.031 0.000 2.014 73 Q HA -0.248 4.116 4.340 0.039 0.000 0.207 73 Q C 1.131 177.186 176.000 0.092 0.000 0.993 73 Q CA 2.096 57.930 55.803 0.051 0.000 0.850 73 Q CB -0.020 28.749 28.738 0.052 0.000 0.916 73 Q HN -0.196 7.947 8.270 0.024 0.141 0.417 74 L N -6.274 115.019 121.223 0.117 0.000 2.356 74 L HA -0.027 4.579 4.340 0.444 0.000 0.241 74 L C 1.086 178.020 176.870 0.107 0.000 1.242 74 L CA 0.435 55.397 54.840 0.203 0.000 0.820 74 L CB -0.307 41.831 42.059 0.132 0.000 1.124 74 L HN -0.882 7.394 8.230 0.076 0.000 0.584 75 T N 2.147 116.762 114.554 0.101 0.000 2.794 75 T HA -0.062 4.283 4.350 -0.009 0.000 0.296 75 T C -0.707 173.995 174.700 0.004 0.000 0.949 75 T CA 1.464 63.575 62.100 0.018 0.000 1.101 75 T CB 0.404 69.268 68.868 -0.006 0.000 0.905 75 T HN -0.386 7.972 8.240 0.197 0.000 0.516 76 D N 5.866 126.256 120.400 -0.017 0.000 2.382 76 D HA -0.094 4.522 4.640 -0.041 0.000 0.240 76 D C -0.431 175.836 176.300 -0.054 0.000 1.146 76 D CA 0.999 54.977 54.000 -0.036 0.000 0.897 76 D CB 0.802 41.582 40.800 -0.033 0.000 1.197 76 D HN 0.339 8.698 8.370 -0.017 0.000 0.432 77 N N 2.249 120.893 118.700 -0.094 0.000 2.813 77 N HA 0.182 4.876 4.740 -0.077 0.000 0.282 77 N C 0.317 175.750 175.510 -0.128 0.000 1.748 77 N CA -0.854 52.124 53.050 -0.119 0.000 0.860 77 N CB -0.034 38.339 38.487 -0.189 0.000 1.204 77 N HN -0.136 8.178 8.380 -0.110 0.000 0.490 78 L N -2.098 119.081 121.223 -0.073 0.000 2.554 78 L HA 0.107 4.410 4.340 -0.061 0.000 0.226 78 L C 0.937 177.791 176.870 -0.026 0.000 1.137 78 L CA 1.530 56.340 54.840 -0.049 0.000 0.863 78 L CB -1.063 40.978 42.059 -0.030 0.000 0.985 78 L HN -0.037 8.158 8.230 -0.057 0.000 0.451 79 T N -0.787 113.751 114.554 -0.026 0.000 2.759 79 T HA -0.345 4.006 4.350 0.001 0.000 0.269 79 T C 1.044 175.759 174.700 0.025 0.000 1.042 79 T CA 3.868 65.967 62.100 -0.001 0.000 1.140 79 T CB -0.008 68.861 68.868 0.001 0.000 0.864 79 T HN -0.113 8.030 8.240 -0.041 0.072 0.455 80 V N -2.909 117.026 119.914 0.035 0.000 2.515 80 V HA -0.222 3.972 4.120 0.124 0.000 0.250 80 V C 0.893 177.048 176.094 0.101 0.000 1.058 80 V CA 2.257 64.628 62.300 0.117 0.000 1.064 80 V CB -0.244 31.742 31.823 0.272 0.000 0.675 80 V HN -0.629 7.545 8.190 -0.010 0.010 0.461 81 L N -3.871 117.386 121.223 0.056 0.000 2.179 81 L HA -0.127 4.256 4.340 0.071 0.000 0.208 81 L C 0.922 177.812 176.870 0.035 0.000 1.096 81 L CA 0.756 55.626 54.840 0.049 0.000 0.779 81 L CB -0.069 42.006 42.059 0.026 0.000 0.922 81 L HN -1.053 7.063 8.230 0.022 0.127 0.443 82 K N -0.212 120.203 120.400 0.024 0.000 2.397 82 K HA -0.250 4.079 4.320 0.014 0.000 0.265 82 K C -0.255 176.358 176.600 0.022 0.000 0.982 82 K CA 0.542 56.840 56.287 0.018 0.000 0.931 82 K CB 1.133 33.640 32.500 0.012 0.000 0.943 82 K HN -0.405 7.771 8.250 0.020 0.085 0.501 83 S N 1.506 117.216 115.700 0.017 0.000 2.466 83 S HA -0.182 4.300 4.470 0.019 0.000 0.286 83 S C 0.496 175.106 174.600 0.016 0.000 1.221 83 S CA 1.193 59.403 58.200 0.016 0.000 1.091 83 S CB -0.342 62.865 63.200 0.012 0.000 0.956 83 S HN 0.040 8.358 8.310 0.013 0.000 0.501 84 G N 7.078 115.889 108.800 0.019 0.000 2.804 84 G HA2 -0.256 3.715 3.960 0.019 0.000 0.230 84 G HA3 -0.256 3.712 3.960 0.014 0.000 0.230 84 G C -2.882 172.030 174.900 0.020 0.000 1.386 84 G CA -0.935 44.175 45.100 0.018 0.000 0.875 84 G HN -0.398 7.905 8.290 0.022 0.000 0.557 85 P HA 0.067 4.501 4.420 0.023 0.000 0.272 85 P C -0.282 177.026 177.300 0.013 0.000 1.230 85 P CA -0.457 62.653 63.100 0.018 0.000 0.788 85 P CB 0.921 32.630 31.700 0.014 0.000 0.949 86 S N 1.156 116.862 115.700 0.012 0.000 2.427 86 S HA -0.088 4.385 4.470 0.006 0.000 0.224 86 S C 0.275 174.877 174.600 0.004 0.000 1.047 86 S CA 1.073 59.277 58.200 0.007 0.000 0.953 86 S CB 0.527 63.730 63.200 0.005 0.000 0.824 86 S HN 0.402 8.720 8.310 0.014 0.000 0.502 87 S N 2.451 118.154 115.700 0.004 0.000 2.532 87 S HA 0.207 4.678 4.470 0.001 0.000 0.299 87 S C -0.076 174.525 174.600 0.003 0.000 1.105 87 S CA -0.021 58.180 58.200 0.002 0.000 1.018 87 S CB 1.817 65.016 63.200 -0.001 0.000 1.021 87 S HN -0.209 8.105 8.310 0.006 0.000 0.483 88 G N 0.000 108.801 108.800 0.002 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 88 G CA 0.000 45.101 45.100 0.002 0.000 0.502 88 G HN 0.000 8.291 8.290 0.001 0.000 0.925