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 1re6_1_B DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMSDRK AVIKNADMSE DMQQDAVDCA TQAMEKYNIE KDIAAYIKKE DATA SEQUENCE FDKKYNPTWH CIVGRNFGSY VTHETKHFIY FYLGQVAILL FKSG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 -4 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -4 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 -3 P HA 0.006 4.423 4.420 -0.005 0.000 0.217 -3 P C -0.294 177.004 177.300 -0.004 0.000 1.154 -3 P CA -0.023 63.075 63.100 -0.004 0.000 0.841 -3 P CB 0.681 32.380 31.700 -0.002 0.000 0.788 -2 L N -0.520 120.702 121.223 -0.002 0.000 2.290 -2 L HA 0.112 4.452 4.340 -0.001 0.000 0.284 -2 L C 0.501 177.369 176.870 -0.003 0.000 1.078 -2 L CA -0.660 54.179 54.840 -0.002 0.000 0.815 -2 L CB 1.207 43.266 42.059 -0.000 0.000 1.162 -2 L HN -0.584 7.645 8.230 -0.002 0.000 0.435 -1 G N 3.469 112.267 108.800 -0.004 0.000 3.137 -1 G HA2 0.286 4.243 3.960 -0.006 0.000 0.163 -1 G HA3 0.286 4.242 3.960 -0.006 0.000 0.163 -1 G C -0.498 174.400 174.900 -0.004 0.000 1.602 -1 G CA -0.176 44.921 45.100 -0.005 0.000 1.067 -1 G HN 0.015 8.452 8.290 -0.003 -0.149 0.568 0 S N -1.370 114.327 115.700 -0.005 0.000 2.830 0 S HA 0.083 4.551 4.470 -0.003 0.000 0.249 0 S C 0.353 174.952 174.600 -0.002 0.000 1.084 0 S CA 1.122 59.320 58.200 -0.004 0.000 0.852 0 S CB 1.046 64.243 63.200 -0.005 0.000 0.802 0 S HN 0.588 8.895 8.310 -0.006 0.000 0.481 1 M N -1.894 117.704 119.600 -0.003 0.000 1.778 1 M HA 0.076 4.557 4.480 0.000 0.000 0.200 1 M C -1.602 174.696 176.300 -0.003 0.000 1.294 1 M CA 0.459 55.758 55.300 -0.002 0.000 0.913 1 M CB 0.718 33.317 32.600 -0.002 0.000 1.645 1 M HN -0.466 7.820 8.290 -0.005 0.000 0.598 2 S N 3.409 119.105 115.700 -0.007 0.000 2.513 2 S HA 0.068 4.531 4.470 -0.011 0.000 0.276 2 S C -0.830 173.762 174.600 -0.013 0.000 1.254 2 S CA 0.465 58.657 58.200 -0.012 0.000 1.053 2 S CB 0.771 63.962 63.200 -0.016 0.000 0.958 2 S HN -0.347 7.958 8.310 -0.008 0.000 0.491 3 D N 3.211 123.601 120.400 -0.016 0.000 2.621 3 D HA 0.189 4.819 4.640 -0.017 0.000 0.274 3 D C -0.783 175.500 176.300 -0.029 0.000 1.215 3 D CA -0.241 53.749 54.000 -0.016 0.000 0.810 3 D CB 2.314 43.111 40.800 -0.006 0.000 1.248 3 D HN 0.278 8.637 8.370 -0.018 0.000 0.517 4 R N 1.113 121.588 120.500 -0.042 0.000 2.316 4 R HA 0.125 4.410 4.340 -0.093 0.000 0.314 4 R C -0.827 175.440 176.300 -0.054 0.000 1.069 4 R CA -0.324 55.736 56.100 -0.066 0.000 0.959 4 R CB -0.017 30.243 30.300 -0.067 0.000 0.987 4 R HN -0.136 8.113 8.270 -0.035 0.000 0.446 5 K N 2.810 123.173 120.400 -0.062 0.000 2.565 5 K HA 0.008 4.297 4.320 -0.053 0.000 0.251 5 K C -1.125 175.452 176.600 -0.037 0.000 0.956 5 K CA -0.578 55.682 56.287 -0.045 0.000 0.809 5 K CB 3.666 36.152 32.500 -0.024 0.000 1.267 5 K HN 0.201 8.399 8.250 -0.087 0.000 0.438 6 A N 5.499 128.286 122.820 -0.055 0.000 2.496 6 A HA 0.063 4.618 4.320 0.084 -0.184 0.278 6 A C 0.937 178.536 177.584 0.024 0.000 1.137 6 A CA -0.018 52.007 52.037 -0.020 0.000 0.805 6 A CB 0.030 18.859 19.000 -0.285 0.000 1.077 6 A HN 0.544 8.640 8.150 -0.090 0.000 0.513 7 V N 7.232 127.223 119.914 0.127 0.000 2.052 7 V HA -0.033 4.134 4.120 0.078 0.000 0.281 7 V C -0.730 175.438 176.094 0.123 0.000 1.668 7 V CA -0.922 61.455 62.300 0.129 0.000 1.621 7 V CB -2.410 29.530 31.823 0.194 0.000 1.488 7 V HN 0.522 8.711 8.190 0.184 0.112 0.513 8 I N 2.271 122.901 120.570 0.099 0.000 2.754 8 I HA -0.315 3.959 4.170 0.174 0.000 0.285 8 I C 0.395 176.569 176.117 0.096 0.000 1.166 8 I CA 1.215 62.589 61.300 0.123 0.000 1.417 8 I CB 0.093 38.144 38.000 0.085 0.000 1.382 8 I HN -0.276 7.885 8.210 0.051 0.079 0.588 9 K N 3.577 124.048 120.400 0.118 0.000 2.782 9 K HA 0.188 4.563 4.320 0.092 0.000 0.193 9 K C 0.230 176.917 176.600 0.144 0.000 1.592 9 K CA -0.241 56.113 56.287 0.112 0.000 1.247 9 K CB 1.124 33.684 32.500 0.101 0.000 1.691 9 K HN -0.122 8.215 8.250 0.144 0.000 0.605 10 N N 1.286 120.102 118.700 0.193 0.000 2.466 10 N HA 0.083 4.948 4.740 0.209 0.000 0.251 10 N C -1.040 174.600 175.510 0.217 0.000 1.164 10 N CA 0.152 53.338 53.050 0.228 0.000 0.888 10 N CB 0.363 39.031 38.487 0.302 0.000 1.177 10 N HN -0.484 8.016 8.380 0.199 0.000 0.498 11 A N -0.282 122.650 122.820 0.186 0.000 2.362 11 A HA -0.062 4.379 4.320 0.202 0.000 0.276 11 A C -1.222 176.469 177.584 0.178 0.000 1.153 11 A CA 0.130 52.275 52.037 0.180 0.000 0.813 11 A CB 0.226 19.308 19.000 0.136 0.000 1.081 11 A HN -0.185 7.964 8.150 0.162 0.098 0.507 12 D N 4.206 124.732 120.400 0.210 0.000 2.480 12 D HA 0.111 4.848 4.640 0.162 0.000 0.243 12 D C 0.344 176.744 176.300 0.168 0.000 1.120 12 D CA -0.013 54.109 54.000 0.203 0.000 0.835 12 D CB 2.446 43.420 40.800 0.290 0.000 1.204 12 D HN 0.263 8.768 8.370 0.225 0.000 0.513 13 M N -1.329 118.373 119.600 0.171 0.000 2.226 13 M HA -0.029 4.694 4.480 0.101 -0.183 0.324 13 M C 0.761 177.116 176.300 0.092 0.000 1.112 13 M CA 0.575 55.949 55.300 0.122 0.000 1.176 13 M CB 0.678 33.361 32.600 0.140 0.000 1.430 13 M HN -0.772 7.635 8.290 0.195 0.000 0.462 14 S N 1.337 117.078 115.700 0.068 0.000 2.560 14 S HA -0.159 4.349 4.470 0.063 0.000 0.276 14 S C 0.882 175.521 174.600 0.064 0.000 1.350 14 S CA 0.385 58.624 58.200 0.065 0.000 1.024 14 S CB 0.943 64.182 63.200 0.065 0.000 0.864 14 S HN 0.179 8.516 8.310 0.044 0.000 0.536 15 E N 2.105 122.336 120.200 0.052 0.000 2.130 15 E HA -0.438 3.934 4.350 0.037 0.000 0.196 15 E C 2.190 178.814 176.600 0.040 0.000 0.998 15 E CA 3.666 60.090 56.400 0.040 0.000 0.806 15 E CB -0.276 29.442 29.700 0.031 0.000 0.738 15 E HN 0.684 9.073 8.360 0.050 0.000 0.459 16 D N -2.066 118.365 120.400 0.052 0.000 2.183 16 D HA -0.156 4.509 4.640 0.041 0.000 0.203 16 D C 1.805 178.151 176.300 0.076 0.000 0.969 16 D CA 2.680 56.715 54.000 0.058 0.000 0.842 16 D CB -0.217 40.625 40.800 0.069 0.000 0.957 16 D HN 0.233 8.614 8.370 0.056 0.022 0.484 17 M N -0.261 119.395 119.600 0.093 0.000 2.193 17 M HA -0.322 4.223 4.480 0.108 0.000 0.265 17 M C 2.114 178.485 176.300 0.119 0.000 1.071 17 M CA 3.771 59.141 55.300 0.118 0.000 1.140 17 M CB 0.377 33.051 32.600 0.123 0.000 1.369 17 M HN -0.425 7.776 8.290 0.087 0.140 0.423 18 Q N -1.397 118.448 119.800 0.075 0.000 2.170 18 Q HA -0.362 4.000 4.340 0.036 0.000 0.203 18 Q C 3.044 179.014 176.000 -0.050 0.000 0.976 18 Q CA 3.313 59.127 55.803 0.018 0.000 0.858 18 Q CB -0.363 28.382 28.738 0.011 0.000 0.907 18 Q HN 0.200 8.513 8.270 0.072 0.000 0.433 19 Q N -2.063 117.729 119.800 -0.012 0.000 2.137 19 Q HA -0.194 4.106 4.340 -0.066 0.000 0.198 19 Q C 2.377 178.376 176.000 -0.001 0.000 0.960 19 Q CA 2.658 58.445 55.803 -0.027 0.000 0.847 19 Q CB -0.365 28.368 28.738 -0.007 0.000 0.915 19 Q HN -0.535 7.725 8.270 0.017 0.020 0.448 20 D N 0.223 120.656 120.400 0.055 0.000 2.178 20 D HA -0.181 4.500 4.640 0.068 0.000 0.202 20 D C 1.787 178.232 176.300 0.243 0.000 0.974 20 D CA 2.707 56.777 54.000 0.116 0.000 0.841 20 D CB -0.106 40.724 40.800 0.051 0.000 0.953 20 D HN -0.475 7.848 8.370 0.060 0.084 0.478 21 A N -0.640 122.287 122.820 0.178 0.000 1.897 21 A HA -0.153 4.176 4.320 0.014 0.000 0.215 21 A C 2.242 179.787 177.584 -0.064 0.000 1.181 21 A CA 3.212 55.288 52.037 0.064 0.000 0.620 21 A CB -0.379 18.685 19.000 0.107 0.000 0.821 21 A HN -0.069 8.137 8.150 0.130 0.021 0.443 22 V N -1.846 117.928 119.914 -0.233 0.000 2.548 22 V HA -0.458 3.434 4.120 -0.380 0.000 0.249 22 V C 1.786 177.823 176.094 -0.095 0.000 1.055 22 V CA 4.574 66.703 62.300 -0.285 0.000 1.065 22 V CB -0.097 31.526 31.823 -0.333 0.000 0.681 22 V HN -0.565 7.503 8.190 -0.202 0.000 0.462 23 D N 0.041 120.420 120.400 -0.035 0.000 2.123 23 D HA -0.142 4.495 4.640 -0.006 0.000 0.200 23 D C 1.989 178.318 176.300 0.048 0.000 0.976 23 D CA 3.516 57.520 54.000 0.007 0.000 0.831 23 D CB 0.246 41.056 40.800 0.017 0.000 0.974 23 D HN -0.009 8.241 8.370 -0.032 0.101 0.469 24 C N -0.366 118.984 119.300 0.083 0.000 2.466 24 C HA -0.272 4.259 4.460 0.120 0.000 0.278 24 C C 1.480 176.532 174.990 0.103 0.000 1.288 24 C CA 4.153 63.239 59.018 0.114 0.000 1.722 24 C CB 0.002 27.851 27.740 0.182 0.000 2.017 24 C HN -0.069 8.108 8.230 0.092 0.109 0.488 25 A N -1.458 121.406 122.820 0.073 0.000 1.930 25 A HA -0.261 4.108 4.320 0.082 0.000 0.217 25 A C 1.503 179.130 177.584 0.072 0.000 1.175 25 A CA 3.277 55.366 52.037 0.087 0.000 0.627 25 A CB -1.070 18.027 19.000 0.161 0.000 0.815 25 A HN 0.001 8.185 8.150 0.056 0.000 0.443 26 T N -0.805 113.776 114.554 0.045 0.000 2.777 26 T HA -0.318 4.044 4.350 0.019 0.000 0.266 26 T C 1.952 176.680 174.700 0.046 0.000 1.040 26 T CA 3.217 65.333 62.100 0.027 0.000 1.141 26 T CB -0.202 68.666 68.868 0.001 0.000 0.868 26 T HN -0.503 7.756 8.240 0.032 0.000 0.444 27 Q N 0.934 120.779 119.800 0.076 0.000 2.046 27 Q HA -0.247 4.368 4.340 0.072 -0.232 0.200 27 Q C 2.396 178.478 176.000 0.138 0.000 0.975 27 Q CA 3.152 59.019 55.803 0.106 0.000 0.836 27 Q CB 0.061 28.884 28.738 0.142 0.000 0.896 27 Q HN -0.590 7.726 8.270 0.077 0.000 0.428 28 A N -0.698 122.240 122.820 0.196 0.000 2.019 28 A HA -0.298 4.118 4.320 0.160 0.000 0.219 28 A C 1.615 179.268 177.584 0.115 0.000 1.164 28 A CA 3.041 55.199 52.037 0.201 0.000 0.644 28 A CB -0.668 18.492 19.000 0.268 0.000 0.805 28 A HN 0.571 8.723 8.150 0.190 0.112 0.449 29 M N -1.883 117.762 119.600 0.075 0.000 2.319 29 M HA -0.165 4.486 4.480 0.043 -0.145 0.265 29 M C 1.041 177.348 176.300 0.010 0.000 1.068 29 M CA 2.957 58.279 55.300 0.037 0.000 1.118 29 M CB 0.102 32.713 32.600 0.019 0.000 1.395 29 M HN -0.101 8.112 8.290 0.079 0.125 0.435 30 E N -0.957 119.248 120.200 0.008 0.000 2.076 30 E HA -0.245 4.088 4.350 -0.028 0.000 0.190 30 E C 1.277 177.832 176.600 -0.075 0.000 0.979 30 E CA 1.898 58.284 56.400 -0.024 0.000 0.807 30 E CB 0.293 29.988 29.700 -0.008 0.000 0.761 30 E HN -0.578 7.641 8.360 0.032 0.160 0.454 31 K N -2.981 117.361 120.400 -0.096 0.000 2.186 31 K HA 0.003 4.153 4.320 -0.284 0.000 0.202 31 K C -0.279 176.012 176.600 -0.516 0.000 1.052 31 K CA 0.977 57.090 56.287 -0.290 0.000 0.965 31 K CB 1.604 33.922 32.500 -0.304 0.000 0.746 31 K HN -0.585 7.648 8.250 -0.028 0.000 0.457 32 Y N -4.536 115.647 120.300 -0.195 0.000 2.605 32 Y HA 0.066 4.535 4.550 -0.136 0.000 0.343 32 Y C -2.190 173.654 175.900 -0.094 0.000 1.036 32 Y CA -0.741 57.267 58.100 -0.154 0.000 1.065 32 Y CB 3.279 41.624 38.460 -0.191 0.000 1.288 32 Y HN -0.036 8.154 8.280 0.058 0.125 0.481 33 N N -1.040 117.712 118.700 0.086 0.000 2.545 33 N HA 0.143 4.902 4.740 0.031 0.000 0.283 33 N C -2.174 173.357 175.510 0.034 0.000 1.596 33 N CA 0.066 53.137 53.050 0.035 0.000 0.862 33 N CB 1.216 39.703 38.487 -0.001 0.000 1.422 33 N HN 0.422 8.868 8.380 0.110 0.000 0.489 34 I N -1.604 118.998 120.570 0.052 0.000 2.533 34 I HA 0.236 4.418 4.170 0.020 0.000 0.290 34 I C 0.150 176.269 176.117 0.003 0.000 1.056 34 I CA -2.743 58.575 61.300 0.029 0.000 1.057 34 I CB 1.952 39.977 38.000 0.042 0.000 1.240 34 I HN -0.328 7.932 8.210 0.083 0.000 0.423 35 E N 6.835 127.031 120.200 -0.008 0.000 2.147 35 E HA -0.544 3.786 4.350 -0.034 0.000 0.199 35 E C 1.437 178.005 176.600 -0.054 0.000 1.005 35 E CA 4.414 60.796 56.400 -0.031 0.000 0.810 35 E CB -0.187 29.497 29.700 -0.025 0.000 0.736 35 E HN 0.723 9.084 8.360 0.001 0.000 0.460 36 K N -4.390 115.982 120.400 -0.047 0.000 2.167 36 K HA -0.199 4.074 4.320 -0.079 0.000 0.203 36 K C 1.572 178.123 176.600 -0.081 0.000 1.052 36 K CA 2.867 59.116 56.287 -0.063 0.000 0.956 36 K CB -0.622 31.851 32.500 -0.045 0.000 0.735 36 K HN -0.001 8.216 8.250 -0.028 0.016 0.451 37 D N 1.098 121.455 120.400 -0.072 0.000 2.137 37 D HA -0.111 4.402 4.640 -0.212 0.000 0.202 37 D C 2.155 178.298 176.300 -0.261 0.000 0.970 37 D CA 2.771 56.671 54.000 -0.168 0.000 0.837 37 D CB -0.315 40.491 40.800 0.009 0.000 0.981 37 D HN -0.858 7.387 8.370 -0.033 0.105 0.475 38 I N -0.429 120.075 120.570 -0.110 0.000 2.353 38 I HA -0.443 3.689 4.170 -0.062 0.000 0.248 38 I C 1.785 177.858 176.117 -0.072 0.000 1.119 38 I CA 3.895 65.158 61.300 -0.062 0.000 1.417 38 I CB -0.284 37.711 38.000 -0.009 0.000 1.078 38 I HN 0.592 8.655 8.210 -0.058 0.112 0.421 39 A N -0.626 122.135 122.820 -0.098 0.000 1.898 39 A HA -0.137 4.098 4.320 -0.142 0.000 0.216 39 A C 1.708 179.211 177.584 -0.136 0.000 1.181 39 A CA 2.715 54.676 52.037 -0.126 0.000 0.620 39 A CB -0.657 18.267 19.000 -0.127 0.000 0.819 39 A HN -0.434 7.661 8.150 -0.091 0.000 0.442 40 A N -1.712 121.035 122.820 -0.122 0.000 1.929 40 A HA -0.179 4.074 4.320 -0.112 0.000 0.216 40 A C 1.594 179.115 177.584 -0.104 0.000 1.176 40 A CA 2.534 54.503 52.037 -0.113 0.000 0.628 40 A CB -0.667 18.270 19.000 -0.105 0.000 0.816 40 A HN -0.476 7.601 8.150 -0.123 0.000 0.444 41 Y N -0.002 120.130 120.300 -0.279 0.000 2.145 41 Y HA -0.344 4.059 4.550 -0.246 0.000 0.286 41 Y C 1.544 177.349 175.900 -0.158 0.000 1.145 41 Y CA 3.687 61.625 58.100 -0.271 0.000 1.148 41 Y CB 0.150 38.357 38.460 -0.422 0.000 0.981 41 Y HN -0.574 7.651 8.280 -0.092 0.000 0.507 42 I N -5.471 115.020 120.570 -0.130 0.000 2.353 42 I HA -0.216 3.847 4.170 -0.178 0.000 0.248 42 I C 1.842 177.760 176.117 -0.331 0.000 1.119 42 I CA 2.703 63.864 61.300 -0.231 0.000 1.417 42 I CB 0.059 37.893 38.000 -0.277 0.000 1.078 42 I HN -0.517 7.658 8.210 -0.059 0.000 0.421 43 K N 0.825 121.052 120.400 -0.288 0.000 2.057 43 K HA -0.306 3.803 4.320 -0.352 0.000 0.206 43 K C 2.092 178.618 176.600 -0.124 0.000 1.050 43 K CA 2.822 58.972 56.287 -0.229 0.000 0.935 43 K CB -0.455 31.962 32.500 -0.139 0.000 0.715 43 K HN -0.346 7.766 8.250 -0.230 0.000 0.439 44 K N -1.208 119.118 120.400 -0.124 0.000 2.097 44 K HA -0.331 3.962 4.320 -0.045 0.000 0.206 44 K C 2.408 178.953 176.600 -0.091 0.000 1.049 44 K CA 3.664 59.895 56.287 -0.093 0.000 0.933 44 K CB -0.105 32.326 32.500 -0.115 0.000 0.717 44 K HN -0.007 8.045 8.250 -0.150 0.108 0.442 45 E N -0.698 119.419 120.200 -0.138 0.000 2.072 45 E HA -0.232 4.049 4.350 -0.116 0.000 0.190 45 E C 2.425 179.005 176.600 -0.033 0.000 0.982 45 E CA 2.729 59.068 56.400 -0.101 0.000 0.803 45 E CB -0.392 29.224 29.700 -0.139 0.000 0.755 45 E HN -0.673 7.571 8.360 -0.193 0.000 0.453 46 F N -1.477 118.228 119.950 -0.409 0.000 2.259 46 F HA -0.224 4.074 4.527 -0.381 0.000 0.298 46 F C 2.245 177.850 175.800 -0.324 0.000 1.088 46 F CA 3.348 60.923 58.000 -0.709 0.000 1.358 46 F CB -0.196 37.712 39.000 -1.819 0.000 1.040 46 F HN -0.074 8.209 8.300 0.094 0.073 0.505 47 D N -0.479 119.960 120.400 0.065 0.000 2.183 47 D HA -0.257 4.882 4.640 0.588 -0.146 0.203 47 D C 1.835 178.251 176.300 0.193 0.000 0.969 47 D CA 2.974 57.145 54.000 0.286 0.000 0.842 47 D CB 0.143 41.051 40.800 0.180 0.000 0.957 47 D HN 0.263 8.416 8.370 -0.012 0.210 0.484 48 K N -1.598 118.858 120.400 0.094 0.000 2.098 48 K HA -0.151 4.205 4.320 0.060 0.000 0.203 48 K C 2.158 178.789 176.600 0.052 0.000 1.051 48 K CA 1.705 58.024 56.287 0.053 0.000 0.957 48 K CB 0.207 32.709 32.500 0.002 0.000 0.738 48 K HN -0.511 7.657 8.250 0.052 0.113 0.447 49 K N -1.970 118.461 120.400 0.052 0.000 2.078 49 K HA -0.091 4.199 4.320 -0.050 0.000 0.203 49 K C 1.563 178.170 176.600 0.011 0.000 1.043 49 K CA 1.817 58.097 56.287 -0.012 0.000 0.960 49 K CB 0.850 33.304 32.500 -0.077 0.000 0.761 49 K HN -0.274 8.008 8.250 0.054 0.000 0.448 50 Y N -4.005 116.356 120.300 0.101 0.000 2.490 50 Y HA -0.095 4.577 4.550 0.203 0.000 0.281 50 Y C -1.607 174.494 175.900 0.335 0.000 1.174 50 Y CA 0.711 58.998 58.100 0.312 0.000 1.295 50 Y CB 0.267 39.149 38.460 0.703 0.000 1.062 50 Y HN -0.510 7.960 8.280 0.489 0.104 0.522 51 N N -5.376 113.553 118.700 0.381 0.000 4.518 51 N HA -0.257 4.699 4.740 0.188 -0.103 0.343 51 N C -2.642 173.051 175.510 0.305 0.000 2.025 51 N CA -0.429 52.773 53.050 0.254 0.000 2.870 51 N CB -0.504 38.076 38.487 0.155 0.000 0.383 51 N HN -0.879 7.633 8.380 0.331 0.067 0.733 52 P HA -0.066 4.726 4.420 0.243 -0.227 0.269 52 P C -1.117 176.240 177.300 0.096 0.000 1.215 52 P CA 0.009 63.210 63.100 0.169 0.000 0.780 52 P CB 0.472 32.230 31.700 0.096 0.000 0.898 53 T N 2.038 116.632 114.554 0.068 0.000 2.840 53 T HA 0.240 4.920 4.350 0.171 -0.228 0.287 53 T C -0.845 173.921 174.700 0.110 0.000 0.991 53 T CA -0.218 61.939 62.100 0.095 0.000 0.964 53 T CB 2.181 71.047 68.868 -0.003 0.000 0.954 53 T HN -0.167 8.093 8.240 0.032 0.000 0.438 54 W N 5.268 126.588 121.300 0.034 0.000 2.202 54 W HA -0.032 4.740 4.660 0.188 0.000 0.332 54 W C -0.501 175.952 176.519 -0.109 0.000 1.263 54 W CA 0.468 57.849 57.345 0.059 0.000 1.223 54 W CB 1.002 30.479 29.460 0.028 0.000 1.128 54 W HN 0.198 8.810 8.180 0.486 -0.141 0.573 55 H N 1.917 120.895 119.070 -0.154 0.000 2.680 55 H HA 0.278 4.664 4.556 -0.284 0.000 0.260 55 H C -0.709 174.233 175.328 -0.643 0.000 1.328 55 H CA -1.542 54.212 56.048 -0.489 0.000 1.269 55 H CB -0.638 28.629 29.762 -0.824 0.000 1.446 55 H HN 0.225 8.620 8.280 0.192 0.000 0.527 56 C N 3.150 122.296 119.300 -0.257 0.000 2.369 56 C HA 0.078 4.388 4.460 -0.249 0.000 0.358 56 C C -1.400 173.469 174.990 -0.201 0.000 1.274 56 C CA -0.816 58.062 59.018 -0.233 0.000 1.935 56 C CB 0.750 28.369 27.740 -0.202 0.000 2.431 56 C HN 0.169 8.283 8.230 -0.193 0.000 0.545 57 I N 8.893 129.372 120.570 -0.151 0.000 2.583 57 I HA 0.219 4.310 4.170 -0.131 0.000 0.276 57 I C -1.706 174.359 176.117 -0.086 0.000 1.089 57 I CA -1.506 59.738 61.300 -0.094 0.000 1.103 57 I CB 0.890 38.903 38.000 0.022 0.000 1.209 57 I HN -0.338 7.782 8.210 -0.150 0.000 0.484 58 V N 6.998 126.844 119.914 -0.113 0.000 2.394 58 V HA 0.184 4.381 4.120 -0.118 -0.147 0.282 58 V C 0.003 176.063 176.094 -0.056 0.000 1.031 58 V CA -0.529 61.711 62.300 -0.100 0.000 0.881 58 V CB 1.192 32.952 31.823 -0.105 0.000 0.982 58 V HN 0.301 8.416 8.190 -0.127 0.000 0.451 59 G N 6.357 115.156 108.800 -0.001 0.000 2.392 59 G HA2 0.170 4.246 3.960 0.038 0.000 0.260 59 G HA3 0.170 4.191 3.960 0.052 -0.030 0.260 59 G C -2.236 172.741 174.900 0.129 0.000 1.226 59 G CA 0.313 45.446 45.100 0.054 0.000 0.913 59 G HN 0.372 8.541 8.290 -0.003 0.120 0.483 60 R N 1.282 121.889 120.500 0.178 0.000 1.583 60 R HA 0.002 4.457 4.340 0.192 0.000 0.123 60 R C -0.922 175.511 176.300 0.223 0.000 1.213 60 R CA 0.951 57.166 56.100 0.192 0.000 1.768 60 R CB 0.719 31.116 30.300 0.163 0.000 0.787 60 R HN 0.295 8.680 8.270 0.191 0.000 0.619 61 N N -0.925 117.897 118.700 0.204 0.000 2.723 61 N HA 0.150 5.026 4.740 0.226 0.000 0.290 61 N C -1.489 174.113 175.510 0.153 0.000 1.882 61 N CA -0.797 52.357 53.050 0.174 0.000 0.851 61 N CB 0.463 39.005 38.487 0.091 0.000 1.234 61 N HN -0.195 8.296 8.380 0.185 0.000 0.491 62 F N 0.497 120.473 119.950 0.043 0.000 2.450 62 F HA 0.017 4.556 4.527 0.020 0.000 0.339 62 F C 1.631 177.425 175.800 -0.010 0.000 1.146 62 F CA 0.396 58.408 58.000 0.021 0.000 1.267 62 F CB 0.835 39.854 39.000 0.033 0.000 1.178 62 F HN -0.310 8.247 8.300 0.429 0.000 0.585 63 G N 1.997 110.844 108.800 0.079 0.000 4.486 63 G HA2 -0.024 3.949 3.960 0.021 0.000 0.306 63 G HA3 -0.024 3.925 3.960 -0.019 0.000 0.306 63 G C -1.551 173.410 174.900 0.100 0.000 1.331 63 G CA -0.234 44.889 45.100 0.040 0.000 1.113 63 G HN 0.059 8.309 8.290 -0.067 0.000 0.594 64 S N -0.148 115.664 115.700 0.187 0.000 2.549 64 S HA -0.153 4.444 4.470 0.210 0.000 0.283 64 S C -0.805 173.882 174.600 0.146 0.000 1.320 64 S CA -0.158 58.157 58.200 0.191 0.000 1.058 64 S CB 0.637 63.962 63.200 0.209 0.000 0.882 64 S HN -0.464 7.921 8.310 0.236 0.067 0.498 65 Y N 7.358 127.653 120.300 -0.009 0.000 2.345 65 Y HA 0.238 4.696 4.550 -0.152 0.000 0.331 65 Y C -1.520 174.347 175.900 -0.056 0.000 0.959 65 Y CA -0.954 57.099 58.100 -0.078 0.000 1.204 65 Y CB 0.475 38.899 38.460 -0.060 0.000 1.135 65 Y HN 0.009 8.420 8.280 0.218 0.000 0.477 66 V N 1.964 121.640 119.914 -0.396 0.000 3.109 66 V HA 0.440 4.411 4.120 -0.249 0.000 0.311 66 V C -1.451 174.421 176.094 -0.370 0.000 1.389 66 V CA -2.833 59.300 62.300 -0.278 0.000 1.034 66 V CB 2.438 34.285 31.823 0.040 0.000 1.105 66 V HN -0.051 7.861 8.190 -0.463 0.000 0.477 67 T N 2.398 116.872 114.554 -0.134 0.000 2.907 67 T HA 0.169 4.500 4.350 -0.031 0.000 0.298 67 T C -1.258 173.442 174.700 0.000 0.000 1.017 67 T CA 0.911 62.975 62.100 -0.059 0.000 1.118 67 T CB 0.568 69.398 68.868 -0.063 0.000 0.948 67 T HN -0.018 8.203 8.240 -0.032 0.000 0.531 68 H N 0.559 119.471 119.070 -0.263 0.000 3.029 68 H HA 0.284 4.772 4.556 -0.114 0.000 0.358 68 H C -1.838 173.326 175.328 -0.273 0.000 1.129 68 H CA -1.933 53.919 56.048 -0.327 0.000 1.230 68 H CB 2.674 31.946 29.762 -0.817 0.000 1.827 68 H HN -0.139 8.244 8.280 0.172 0.000 0.530 69 E N 4.024 124.164 120.200 -0.101 0.000 2.277 69 E HA 0.286 4.506 4.350 -0.218 0.000 0.266 69 E C -0.465 176.118 176.600 -0.029 0.000 0.901 69 E CA -1.758 54.577 56.400 -0.108 0.000 0.782 69 E CB 2.128 31.802 29.700 -0.043 0.000 1.228 69 E HN 0.008 8.415 8.360 0.079 0.000 0.424 70 T N 0.671 115.197 114.554 -0.048 0.000 3.163 70 T HA -0.029 4.335 4.350 0.022 0.000 0.260 70 T C 0.601 175.364 174.700 0.105 0.000 1.156 70 T CA 2.398 64.508 62.100 0.017 0.000 1.072 70 T CB -0.193 68.663 68.868 -0.021 0.000 0.937 70 T HN 0.245 8.433 8.240 -0.088 0.000 0.528 71 K N -1.940 118.557 120.400 0.162 0.000 2.287 71 K HA 0.185 4.592 4.320 0.145 0.000 0.199 71 K C -1.067 175.672 176.600 0.231 0.000 1.061 71 K CA 1.292 57.715 56.287 0.227 0.000 0.976 71 K CB 1.070 33.764 32.500 0.324 0.000 0.898 71 K HN 0.012 8.261 8.250 0.150 0.091 0.492 72 H N -2.424 116.710 119.070 0.107 0.000 2.530 72 H HA 0.242 4.899 4.556 0.167 0.000 0.246 72 H C -1.501 174.030 175.328 0.338 0.000 1.346 72 H CA -1.353 54.769 56.048 0.124 0.000 1.424 72 H CB -1.031 28.647 29.762 -0.140 0.000 1.445 72 H HN -0.221 8.290 8.280 0.384 0.000 0.511 73 F N 3.557 123.657 119.950 0.250 0.000 2.749 73 F HA 0.091 4.949 4.527 0.412 -0.084 0.339 73 F C -3.074 172.878 175.800 0.254 0.000 1.211 73 F CA 0.037 58.200 58.000 0.270 0.000 1.099 73 F CB 3.381 42.471 39.000 0.149 0.000 1.359 73 F HN -0.162 8.361 8.300 0.372 0.000 0.549 74 I N 6.802 127.342 120.570 -0.050 0.000 2.722 74 I HA 0.497 4.939 4.170 0.102 -0.210 0.292 74 I C -3.446 172.691 176.117 0.033 0.000 1.267 74 I CA -1.689 59.657 61.300 0.077 0.000 1.036 74 I CB 4.376 42.533 38.000 0.263 0.000 1.281 74 I HN 0.776 8.924 8.210 -0.104 0.000 0.423 75 Y N 8.253 128.520 120.300 -0.056 0.000 2.346 75 Y HA 0.882 5.510 4.550 -0.265 -0.237 0.332 75 Y C -2.406 173.547 175.900 0.088 0.000 0.985 75 Y CA -2.304 55.728 58.100 -0.114 0.000 1.112 75 Y CB 2.739 41.113 38.460 -0.144 0.000 1.170 75 Y HN -0.367 7.918 8.280 0.206 0.119 0.447 76 F N 2.379 122.102 119.950 -0.379 0.000 2.876 76 F HA 0.437 4.816 4.527 -0.247 0.000 0.358 76 F C -2.991 172.628 175.800 -0.302 0.000 1.209 76 F CA -2.667 55.163 58.000 -0.284 0.000 1.051 76 F CB 2.307 41.242 39.000 -0.108 0.000 1.474 76 F HN 0.676 8.290 8.300 -0.967 0.106 0.521 77 Y N -1.196 119.129 120.300 0.042 0.000 2.330 77 Y HA 0.340 4.980 4.550 -0.133 -0.169 0.324 77 Y C -2.333 173.618 175.900 0.085 0.000 1.093 77 Y CA -0.877 57.201 58.100 -0.037 0.000 1.103 77 Y CB 2.340 40.752 38.460 -0.079 0.000 1.183 77 Y HN 0.100 8.618 8.280 0.397 0.000 0.433 78 L N 8.953 129.996 121.223 -0.300 0.000 2.360 78 L HA 0.277 4.515 4.340 -0.169 0.000 0.265 78 L C 0.161 176.744 176.870 -0.478 0.000 1.066 78 L CA -0.977 53.708 54.840 -0.259 0.000 0.929 78 L CB -0.216 41.818 42.059 -0.042 0.000 1.306 78 L HN 1.088 9.038 8.230 -0.278 0.113 0.434 79 G N 4.868 113.318 108.800 -0.583 0.000 4.236 79 G HA2 -0.494 3.315 3.960 -0.251 0.000 0.222 79 G HA3 -0.494 3.313 3.960 -0.255 0.000 0.222 79 G C -0.130 174.431 174.900 -0.565 0.000 1.354 79 G CA 1.795 46.641 45.100 -0.424 0.000 0.966 79 G HN 0.317 8.306 8.290 -0.502 0.000 0.624 80 Q N -0.904 118.568 119.800 -0.546 0.000 1.986 80 Q HA 0.228 4.650 4.340 0.137 0.000 0.225 80 Q C -2.056 173.918 176.000 -0.042 0.000 0.836 80 Q CA -0.102 55.612 55.803 -0.148 0.000 1.008 80 Q CB 1.898 30.646 28.738 0.016 0.000 1.253 80 Q HN -0.036 7.875 8.270 -0.475 0.074 0.415 81 V N -2.425 117.349 119.914 -0.234 0.000 2.655 81 V HA 0.201 4.484 4.120 0.082 -0.113 0.301 81 V C -1.735 174.348 176.094 -0.017 0.000 1.082 81 V CA -2.450 59.829 62.300 -0.035 0.000 0.899 81 V CB 1.870 33.657 31.823 -0.060 0.000 1.014 81 V HN -0.710 7.077 8.190 -0.671 0.000 0.429 82 A N 7.684 130.567 122.820 0.104 0.000 2.269 82 A HA 0.695 5.125 4.320 -0.085 -0.161 0.302 82 A C -1.191 176.287 177.584 -0.177 0.000 1.266 82 A CA -1.771 50.245 52.037 -0.035 0.000 0.894 82 A CB 1.187 20.218 19.000 0.052 0.000 1.147 82 A HN 1.342 9.466 8.150 0.151 0.116 0.537 83 I N 5.157 125.412 120.570 -0.524 0.000 2.365 83 I HA 0.060 4.182 4.170 -0.325 -0.147 0.291 83 I C -1.211 174.573 176.117 -0.556 0.000 1.004 83 I CA -0.292 60.617 61.300 -0.651 0.000 1.311 83 I CB 1.925 39.292 38.000 -1.053 0.000 1.401 83 I HN 0.513 8.324 8.210 -0.666 0.000 0.491 84 L N 8.753 129.893 121.223 -0.138 0.000 2.502 84 L HA 0.587 5.177 4.340 0.127 -0.173 0.247 84 L C -1.905 175.017 176.870 0.088 0.000 1.180 84 L CA -1.383 53.523 54.840 0.110 0.000 0.956 84 L CB 1.061 43.272 42.059 0.253 0.000 1.282 84 L HN 0.436 8.465 8.230 -0.130 0.122 0.470 85 L N 5.500 126.718 121.223 -0.008 0.000 2.281 85 L HA 0.225 4.632 4.340 -0.097 -0.125 0.285 85 L C -2.225 174.793 176.870 0.247 0.000 1.074 85 L CA -0.482 54.377 54.840 0.030 0.000 0.817 85 L CB 0.948 43.008 42.059 0.002 0.000 1.168 85 L HN -0.228 7.940 8.230 -0.103 0.000 0.434 86 F N 1.222 121.286 119.950 0.190 0.000 2.639 86 F HA 0.445 5.096 4.527 0.235 0.017 0.320 86 F C -2.636 173.241 175.800 0.128 0.000 1.128 86 F CA -1.689 56.428 58.000 0.197 0.000 1.037 86 F CB 2.316 41.454 39.000 0.231 0.000 1.288 86 F HN -0.016 8.137 8.300 -0.245 0.000 0.463 87 K N 4.075 124.490 120.400 0.024 0.000 2.206 87 K HA 0.374 4.594 4.320 -0.167 0.000 0.264 87 K C -1.401 175.051 176.600 -0.246 0.000 0.967 87 K CA -1.544 54.553 56.287 -0.316 0.000 0.844 87 K CB 1.728 33.600 32.500 -1.047 0.000 1.099 87 K HN 0.316 8.567 8.250 0.161 0.096 0.441 88 S N 4.222 119.712 115.700 -0.349 0.000 3.171 88 S HA 0.089 4.434 4.470 -0.208 0.000 0.258 88 S C 0.170 174.661 174.600 -0.182 0.000 1.083 88 S CA -0.164 57.871 58.200 -0.275 0.000 0.801 88 S CB 1.280 64.319 63.200 -0.268 0.000 0.831 88 S HN 0.060 8.095 8.310 -0.457 0.000 0.462 89 G N 0.000 108.772 108.800 -0.047 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 4.108 3.960 0.246 0.000 0.244 89 G CA 0.000 45.160 45.100 0.101 0.000 0.502 89 G HN 0.000 8.223 8.290 -0.112 0.000 0.925