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_A 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 3.964 3.960 0.007 0.000 0.244 -4 G C 0.000 174.906 174.900 0.009 0.000 0.946 -4 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -3 P HA 0.121 4.548 4.420 0.012 0.000 0.276 -3 P C -0.839 176.470 177.300 0.015 0.000 1.235 -3 P CA -0.534 62.574 63.100 0.012 0.000 0.772 -3 P CB 0.817 32.525 31.700 0.013 0.000 0.871 -2 L N 2.370 123.604 121.223 0.017 0.000 2.326 -2 L HA 0.093 4.444 4.340 0.018 0.000 0.278 -2 L C 1.167 178.053 176.870 0.027 0.000 1.092 -2 L CA 0.069 54.921 54.840 0.020 0.000 0.810 -2 L CB 0.314 42.385 42.059 0.020 0.000 1.153 -2 L HN 0.099 8.339 8.230 0.016 0.000 0.439 -1 G N 4.305 113.123 108.800 0.030 0.000 2.370 -1 G HA2 -0.311 3.675 3.960 0.043 0.000 0.268 -1 G HA3 -0.311 3.681 3.960 0.053 0.000 0.268 -1 G C -0.555 174.369 174.900 0.039 0.000 1.122 -1 G CA 0.166 45.292 45.100 0.042 0.000 0.963 -1 G HN 0.678 8.984 8.290 0.026 0.000 0.500 0 S N -0.917 114.800 115.700 0.028 0.000 3.019 0 S HA -0.018 4.469 4.470 0.029 0.000 0.258 0 S C 0.979 175.591 174.600 0.020 0.000 1.082 0 S CA 1.197 59.412 58.200 0.025 0.000 0.836 0 S CB 0.949 64.160 63.200 0.019 0.000 0.834 0 S HN -0.165 8.160 8.310 0.024 0.000 0.457 1 M N 0.817 120.426 119.600 0.015 0.000 2.299 1 M HA -0.051 4.435 4.480 0.010 0.000 0.264 1 M C -1.063 175.242 176.300 0.008 0.000 1.095 1 M CA 1.856 57.162 55.300 0.010 0.000 1.165 1 M CB 0.965 33.570 32.600 0.008 0.000 1.349 1 M HN 0.075 8.374 8.290 0.016 0.000 0.446 2 S N -4.841 110.865 115.700 0.009 0.000 2.566 2 S HA 0.146 4.617 4.470 0.001 0.000 0.273 2 S C -1.762 172.842 174.600 0.007 0.000 1.157 2 S CA -0.895 57.307 58.200 0.004 0.000 0.938 2 S CB 2.576 65.776 63.200 -0.001 0.000 1.087 2 S HN -0.419 7.898 8.310 0.012 0.000 0.474 3 D N 0.327 120.728 120.400 0.001 0.000 3.118 3 D HA 0.030 4.676 4.640 0.010 0.000 0.352 3 D C -0.781 175.501 176.300 -0.031 0.000 1.498 3 D CA -0.218 53.785 54.000 0.005 0.000 0.759 3 D CB 0.047 40.873 40.800 0.043 0.000 1.251 3 D HN 0.294 8.659 8.370 -0.008 0.000 0.504 4 R N 0.676 121.152 120.500 -0.039 0.000 3.710 4 R HA -0.059 4.225 4.340 -0.094 0.000 0.201 4 R C -0.915 175.355 176.300 -0.051 0.000 1.641 4 R CA 0.124 56.188 56.100 -0.059 0.000 1.390 4 R CB -1.612 28.660 30.300 -0.045 0.000 1.341 4 R HN -0.133 8.122 8.270 -0.025 0.000 0.728 5 K N 0.162 120.528 120.400 -0.056 0.000 2.561 5 K HA 0.142 4.430 4.320 -0.053 0.000 0.254 5 K C -1.844 174.734 176.600 -0.036 0.000 0.942 5 K CA -0.772 55.489 56.287 -0.044 0.000 0.818 5 K CB 3.573 36.058 32.500 -0.026 0.000 1.306 5 K HN -0.409 7.749 8.250 -0.071 0.049 0.435 6 A N 6.176 128.963 122.820 -0.055 0.000 2.496 6 A HA 0.021 4.576 4.320 0.083 -0.184 0.278 6 A C 0.836 178.435 177.584 0.024 0.000 1.137 6 A CA 0.163 52.189 52.037 -0.020 0.000 0.805 6 A CB -0.127 18.702 19.000 -0.285 0.000 1.077 6 A HN 0.517 8.613 8.150 -0.090 0.000 0.513 7 V N 7.202 127.192 119.914 0.128 0.000 2.052 7 V HA -0.035 4.132 4.120 0.078 0.000 0.281 7 V C -0.724 175.443 176.094 0.123 0.000 1.668 7 V CA -0.916 61.461 62.300 0.129 0.000 1.621 7 V CB -2.412 29.528 31.823 0.194 0.000 1.488 7 V HN 0.516 8.704 8.190 0.184 0.112 0.513 8 I N 2.263 122.893 120.570 0.099 0.000 2.754 8 I HA -0.316 3.959 4.170 0.174 0.000 0.285 8 I C 0.394 176.568 176.117 0.096 0.000 1.166 8 I CA 1.219 62.593 61.300 0.123 0.000 1.417 8 I CB 0.090 38.141 38.000 0.085 0.000 1.382 8 I HN -0.274 7.887 8.210 0.051 0.079 0.588 9 K N 3.593 124.064 120.400 0.118 0.000 2.782 9 K HA 0.188 4.563 4.320 0.092 0.000 0.193 9 K C 0.231 176.917 176.600 0.144 0.000 1.592 9 K CA -0.242 56.113 56.287 0.112 0.000 1.247 9 K CB 1.126 33.686 32.500 0.101 0.000 1.691 9 K HN -0.123 8.214 8.250 0.144 0.000 0.605 10 N N 1.285 120.101 118.700 0.193 0.000 2.466 10 N HA 0.083 4.949 4.740 0.209 0.000 0.251 10 N C -1.042 174.598 175.510 0.217 0.000 1.164 10 N CA 0.151 53.338 53.050 0.228 0.000 0.888 10 N CB 0.365 39.033 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 -1.222 176.468 177.584 0.178 0.000 1.153 11 A CA 0.127 52.272 52.037 0.180 0.000 0.813 11 A CB 0.228 19.309 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 4.210 124.736 120.400 0.210 0.000 2.480 12 D HA 0.111 4.848 4.640 0.162 0.000 0.243 12 D C 0.344 176.745 176.300 0.168 0.000 1.120 12 D CA -0.014 54.108 54.000 0.203 0.000 0.835 12 D CB 2.444 43.418 40.800 0.290 0.000 1.204 12 D HN 0.264 8.768 8.370 0.224 0.000 0.513 13 M N -1.330 118.372 119.600 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 0.574 55.947 55.300 0.122 0.000 1.176 13 M CB 0.678 33.362 32.600 0.140 0.000 1.430 13 M HN -0.772 7.634 8.290 0.195 0.000 0.462 14 S N 1.335 117.075 115.700 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 0.065 0.000 1.350 14 S CA 0.385 58.624 58.200 0.065 0.000 1.024 14 S CB 0.942 64.181 63.200 0.065 0.000 0.864 14 S HN 0.179 8.515 8.310 0.045 0.000 0.536 15 E N 2.108 122.339 120.200 0.052 0.000 2.130 15 E HA -0.438 3.934 4.350 0.037 0.000 0.196 15 E C 2.191 178.815 176.600 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 0.683 9.073 8.360 0.050 0.000 0.459 16 D N -2.056 118.375 120.400 0.052 0.000 2.183 16 D HA -0.157 4.508 4.640 0.041 0.000 0.203 16 D C 1.808 178.154 176.300 0.076 0.000 0.969 16 D CA 2.684 56.719 54.000 0.058 0.000 0.842 16 D CB -0.217 40.624 40.800 0.069 0.000 0.957 16 D HN 0.232 8.614 8.370 0.056 0.022 0.484 17 M N -0.265 119.391 119.600 0.093 0.000 2.193 17 M HA -0.323 4.221 4.480 0.108 0.000 0.265 17 M C 2.116 178.488 176.300 0.119 0.000 1.071 17 M CA 3.773 59.143 55.300 0.118 0.000 1.140 17 M CB 0.374 33.048 32.600 0.123 0.000 1.369 17 M HN -0.427 7.774 8.290 0.087 0.140 0.423 18 Q N -1.399 118.446 119.800 0.075 0.000 2.170 18 Q HA -0.362 3.999 4.340 0.036 0.000 0.203 18 Q C 3.045 179.015 176.000 -0.050 0.000 0.976 18 Q CA 3.313 59.127 55.803 0.018 0.000 0.858 18 Q CB -0.365 28.380 28.738 0.011 0.000 0.907 18 Q HN 0.199 8.512 8.270 0.072 0.000 0.433 19 Q N -2.064 117.729 119.800 -0.012 0.000 2.137 19 Q HA -0.194 4.106 4.340 -0.066 0.000 0.198 19 Q C 2.377 178.377 176.000 -0.001 0.000 0.960 19 Q CA 2.661 58.448 55.803 -0.027 0.000 0.847 19 Q CB -0.366 28.368 28.738 -0.007 0.000 0.915 19 Q HN -0.533 7.727 8.270 0.017 0.020 0.448 20 D N 0.221 120.654 120.400 0.055 0.000 2.178 20 D HA -0.181 4.500 4.640 0.068 0.000 0.202 20 D C 1.787 178.233 176.300 0.243 0.000 0.974 20 D CA 2.707 56.777 54.000 0.116 0.000 0.841 20 D CB -0.107 40.724 40.800 0.051 0.000 0.953 20 D HN -0.476 7.846 8.370 0.060 0.084 0.478 21 A N -0.642 122.285 122.820 0.178 0.000 1.897 21 A HA -0.153 4.175 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 -0.378 18.686 19.000 0.107 0.000 0.821 21 A HN -0.068 8.138 8.150 0.130 0.021 0.443 22 V N -1.855 117.920 119.914 -0.232 0.000 2.548 22 V HA -0.457 3.435 4.120 -0.380 0.000 0.249 22 V C 1.783 177.820 176.094 -0.095 0.000 1.055 22 V CA 4.573 66.702 62.300 -0.285 0.000 1.065 22 V CB -0.096 31.527 31.823 -0.333 0.000 0.681 22 V HN -0.566 7.503 8.190 -0.203 0.000 0.462 23 D N 0.051 120.430 120.400 -0.035 0.000 2.123 23 D HA -0.142 4.495 4.640 -0.006 0.000 0.200 23 D C 1.988 178.317 176.300 0.048 0.000 0.976 23 D CA 3.519 57.523 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 -0.008 8.242 8.370 -0.032 0.101 0.469 24 C N -0.370 118.980 119.300 0.083 0.000 2.466 24 C HA -0.271 4.261 4.460 0.120 0.000 0.278 24 C C 1.479 176.531 174.990 0.103 0.000 1.288 24 C CA 4.140 63.226 59.018 0.114 0.000 1.722 24 C CB 0.004 27.854 27.740 0.182 0.000 2.017 24 C HN -0.069 8.107 8.230 0.092 0.109 0.488 25 A N -1.449 121.415 122.820 0.073 0.000 1.930 25 A HA -0.261 4.109 4.320 0.082 0.000 0.217 25 A C 1.502 179.130 177.584 0.072 0.000 1.175 25 A CA 3.276 55.365 52.037 0.087 0.000 0.627 25 A CB -1.069 18.027 19.000 0.161 0.000 0.815 25 A HN 0.002 8.186 8.150 0.056 0.000 0.443 26 T N -0.801 113.780 114.554 0.045 0.000 2.777 26 T HA -0.318 4.044 4.350 0.019 0.000 0.266 26 T C 1.950 176.678 174.700 0.046 0.000 1.040 26 T CA 3.215 65.331 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 0.933 120.779 119.800 0.076 0.000 2.046 27 Q HA -0.246 4.369 4.340 0.072 -0.232 0.200 27 Q C 2.393 178.476 176.000 0.138 0.000 0.975 27 Q CA 3.149 59.016 55.803 0.106 0.000 0.836 27 Q CB 0.062 28.885 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 -0.695 122.242 122.820 0.196 0.000 2.019 28 A HA -0.298 4.119 4.320 0.161 0.000 0.219 28 A C 1.612 179.265 177.584 0.115 0.000 1.164 28 A CA 3.042 55.200 52.037 0.201 0.000 0.644 28 A CB -0.667 18.494 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 -1.892 117.753 119.600 0.075 0.000 2.319 29 M HA -0.164 4.487 4.480 0.043 -0.145 0.265 29 M C 1.040 177.346 176.300 0.010 0.000 1.068 29 M CA 2.951 58.274 55.300 0.037 0.000 1.118 29 M CB 0.102 32.714 32.600 0.019 0.000 1.395 29 M HN -0.104 8.109 8.290 0.079 0.125 0.435 30 E N -0.947 119.258 120.200 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 0.292 29.987 29.700 -0.008 0.000 0.761 30 E HN -0.579 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 -0.278 176.011 176.600 -0.517 0.000 1.052 31 K CA 0.978 57.091 56.287 -0.290 0.000 0.965 31 K CB 1.603 33.921 32.500 -0.303 0.000 0.746 31 K HN -0.586 7.647 8.250 -0.028 0.000 0.457 32 Y N -4.539 115.644 120.300 -0.195 0.000 2.605 32 Y HA 0.067 4.535 4.550 -0.136 0.000 0.343 32 Y C -2.189 173.655 175.900 -0.094 0.000 1.036 32 Y CA -0.745 57.262 58.100 -0.154 0.000 1.065 32 Y CB 3.273 41.618 38.460 -0.191 0.000 1.288 32 Y HN -0.037 8.153 8.280 0.058 0.125 0.481 33 N N -1.034 117.717 118.700 0.086 0.000 2.545 33 N HA 0.143 4.902 4.740 0.031 0.000 0.283 33 N C -2.173 173.358 175.510 0.034 0.000 1.596 33 N CA 0.064 53.135 53.050 0.035 0.000 0.862 33 N CB 1.215 39.702 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 -1.602 119.000 120.570 0.052 0.000 2.533 34 I HA 0.236 4.418 4.170 0.020 0.000 0.290 34 I C 0.151 176.270 176.117 0.004 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 6.830 127.025 120.200 -0.008 0.000 2.147 35 E HA -0.544 3.786 4.350 -0.034 0.000 0.199 35 E C 1.435 178.003 176.600 -0.054 0.000 1.005 35 E CA 4.413 60.794 56.400 -0.031 0.000 0.810 35 E CB -0.187 29.498 29.700 -0.026 0.000 0.736 35 E HN 0.723 9.084 8.360 0.001 0.000 0.460 36 K N -4.182 116.190 120.400 -0.047 0.000 2.167 36 K HA -0.205 4.067 4.320 -0.079 0.000 0.203 36 K C 1.766 178.317 176.600 -0.081 0.000 1.052 36 K CA 2.895 59.145 56.287 -0.063 0.000 0.956 36 K CB -0.574 31.899 32.500 -0.045 0.000 0.735 36 K HN 0.009 8.226 8.250 -0.028 0.016 0.451 37 D N 1.100 121.457 120.400 -0.072 0.000 2.137 37 D HA -0.110 4.403 4.640 -0.212 0.000 0.202 37 D C 2.152 178.296 176.300 -0.261 0.000 0.970 37 D CA 2.770 56.670 54.000 -0.167 0.000 0.837 37 D CB -0.314 40.492 40.800 0.010 0.000 0.981 37 D HN -0.858 7.388 8.370 -0.033 0.105 0.475 38 I N -0.427 120.077 120.570 -0.109 0.000 2.353 38 I HA -0.444 3.689 4.170 -0.062 0.000 0.248 38 I C 1.784 177.858 176.117 -0.072 0.000 1.119 38 I CA 3.897 65.160 61.300 -0.061 0.000 1.417 38 I CB -0.283 37.711 38.000 -0.009 0.000 1.078 38 I HN 0.592 8.656 8.210 -0.058 0.112 0.421 39 A N -0.632 122.129 122.820 -0.098 0.000 1.898 39 A HA -0.136 4.099 4.320 -0.142 0.000 0.216 39 A C 1.706 179.209 177.584 -0.136 0.000 1.181 39 A CA 2.713 54.675 52.037 -0.126 0.000 0.620 39 A CB -0.655 18.268 19.000 -0.127 0.000 0.819 39 A HN -0.435 7.660 8.150 -0.091 0.000 0.442 40 A N -1.711 121.035 122.820 -0.122 0.000 1.929 40 A HA -0.178 4.075 4.320 -0.112 0.000 0.216 40 A C 1.591 179.113 177.584 -0.104 0.000 1.176 40 A CA 2.533 54.502 52.037 -0.113 0.000 0.628 40 A CB -0.666 18.271 19.000 -0.105 0.000 0.816 40 A HN -0.475 7.601 8.150 -0.123 0.000 0.444 41 Y N -0.001 120.132 120.300 -0.279 0.000 2.145 41 Y HA -0.344 4.059 4.550 -0.246 0.000 0.286 41 Y C 1.543 177.348 175.900 -0.158 0.000 1.145 41 Y CA 3.684 61.622 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 -5.465 115.026 120.570 -0.130 0.000 2.353 42 I HA -0.216 3.847 4.170 -0.178 0.000 0.248 42 I C 1.841 177.760 176.117 -0.331 0.000 1.119 42 I CA 2.703 63.864 61.300 -0.231 0.000 1.417 42 I CB 0.058 37.892 38.000 -0.277 0.000 1.078 42 I HN -0.518 7.657 8.210 -0.059 0.000 0.421 43 K N 0.824 121.051 120.400 -0.288 0.000 2.057 43 K HA -0.306 3.803 4.320 -0.352 0.000 0.206 43 K C 2.094 178.619 176.600 -0.124 0.000 1.050 43 K CA 2.820 58.969 56.287 -0.229 0.000 0.935 43 K CB -0.454 31.963 32.500 -0.139 0.000 0.715 43 K HN -0.345 7.767 8.250 -0.230 0.000 0.439 44 K N -1.204 119.122 120.400 -0.124 0.000 2.097 44 K HA -0.331 3.963 4.320 -0.044 0.000 0.206 44 K C 2.409 178.954 176.600 -0.091 0.000 1.049 44 K CA 3.663 59.895 56.287 -0.093 0.000 0.933 44 K CB -0.105 32.327 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 -0.694 119.423 120.200 -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 2.730 59.070 56.400 -0.101 0.000 0.803 45 E CB -0.393 29.223 29.700 -0.139 0.000 0.755 45 E HN -0.672 7.572 8.360 -0.193 0.000 0.453 46 F N -1.480 118.225 119.950 -0.408 0.000 2.259 46 F HA -0.225 4.074 4.527 -0.381 0.000 0.298 46 F C 2.247 177.853 175.800 -0.324 0.000 1.088 46 F CA 3.347 60.922 58.000 -0.709 0.000 1.358 46 F CB -0.198 37.711 39.000 -1.819 0.000 1.040 46 F HN -0.075 8.208 8.300 0.094 0.073 0.505 47 D N -0.485 119.954 120.400 0.066 0.000 2.183 47 D HA -0.257 4.882 4.640 0.588 -0.146 0.203 47 D C 1.837 178.253 176.300 0.193 0.000 0.969 47 D CA 2.975 57.147 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 0.260 8.413 8.370 -0.012 0.210 0.484 48 K N -1.595 118.861 120.400 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 1.708 58.027 56.287 0.054 0.000 0.957 48 K CB 0.205 32.707 32.500 0.002 0.000 0.738 48 K HN -0.511 7.656 8.250 0.052 0.114 0.447 49 K N -1.972 118.459 120.400 0.052 0.000 2.078 49 K HA -0.092 4.199 4.320 -0.049 0.000 0.203 49 K C 1.563 178.170 176.600 0.011 0.000 1.043 49 K CA 1.819 58.099 56.287 -0.012 0.000 0.960 49 K CB 0.849 33.302 32.500 -0.077 0.000 0.761 49 K HN -0.275 8.007 8.250 0.054 0.000 0.448 50 Y N -4.012 116.349 120.300 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 0.707 58.994 58.100 0.312 0.000 1.295 50 Y CB 0.266 39.148 38.460 0.703 0.000 1.062 50 Y HN -0.510 7.959 8.280 0.488 0.104 0.522 51 N N -5.372 113.557 118.700 0.381 0.000 4.817 51 N HA -0.257 4.699 4.740 0.188 -0.103 0.356 51 N C -2.645 173.048 175.510 0.305 0.000 1.853 51 N CA -0.429 52.774 53.050 0.254 0.000 2.785 51 N CB -0.507 38.073 38.487 0.155 0.000 0.443 51 N HN -0.879 7.634 8.380 0.331 0.067 0.727 52 P HA -0.066 4.726 4.420 0.243 -0.226 0.269 52 P C -1.146 176.212 177.300 0.096 0.000 1.215 52 P CA 0.002 63.203 63.100 0.168 0.000 0.780 52 P CB 0.479 32.236 31.700 0.096 0.000 0.898 53 T N 1.967 116.561 114.554 0.067 0.000 2.840 53 T HA 0.238 4.918 4.350 0.171 -0.228 0.287 53 T C -0.847 173.919 174.700 0.110 0.000 0.991 53 T CA -0.222 61.935 62.100 0.095 0.000 0.964 53 T CB 2.194 71.060 68.868 -0.003 0.000 0.954 53 T HN -0.167 8.092 8.240 0.032 0.000 0.438 54 W N 5.270 126.590 121.300 0.034 0.000 2.202 54 W HA -0.033 4.740 4.660 0.188 0.000 0.332 54 W C -0.499 175.954 176.519 -0.109 0.000 1.263 54 W CA 0.478 57.858 57.345 0.059 0.000 1.223 54 W CB 1.006 30.483 29.460 0.028 0.000 1.128 54 W HN 0.188 8.800 8.180 0.485 -0.141 0.573 55 H N 1.908 120.885 119.070 -0.154 0.000 2.680 55 H HA 0.278 4.664 4.556 -0.284 0.000 0.260 55 H C -0.710 174.232 175.328 -0.643 0.000 1.328 55 H CA -1.541 54.214 56.048 -0.489 0.000 1.269 55 H CB -0.634 28.633 29.762 -0.824 0.000 1.446 55 H HN 0.224 8.619 8.280 0.192 0.000 0.527 56 C N 3.152 122.298 119.300 -0.257 0.000 2.369 56 C HA 0.078 4.389 4.460 -0.249 0.000 0.358 56 C C -1.401 173.469 174.990 -0.201 0.000 1.274 56 C CA -0.817 58.061 59.018 -0.233 0.000 1.935 56 C CB 0.751 28.370 27.740 -0.202 0.000 2.431 56 C HN 0.170 8.284 8.230 -0.193 0.000 0.545 57 I N 8.889 129.368 120.570 -0.151 0.000 2.583 57 I HA 0.219 4.310 4.170 -0.131 0.000 0.276 57 I C -1.705 174.360 176.117 -0.086 0.000 1.089 57 I CA -1.505 59.738 61.300 -0.094 0.000 1.103 57 I CB 0.895 38.908 38.000 0.022 0.000 1.209 57 I HN -0.337 7.783 8.210 -0.150 0.000 0.484 58 V N 7.003 126.849 119.914 -0.114 0.000 2.407 58 V HA 0.183 4.379 4.120 -0.118 -0.147 0.278 58 V C 0.005 176.066 176.094 -0.056 0.000 1.037 58 V CA -0.522 61.718 62.300 -0.100 0.000 0.900 58 V CB 1.182 32.942 31.823 -0.105 0.000 0.983 58 V HN 0.302 8.417 8.190 -0.127 0.000 0.459 59 G N 6.361 115.161 108.800 -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 -2.237 172.740 174.900 0.129 0.000 1.226 59 G CA 0.312 45.445 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 1.282 121.888 120.500 0.178 0.000 1.583 60 R HA 0.002 4.458 4.340 0.192 0.000 0.123 60 R C -0.923 175.511 176.300 0.223 0.000 1.213 60 R CA 0.949 57.164 56.100 0.192 0.000 1.768 60 R CB 0.719 31.117 30.300 0.163 0.000 0.787 60 R HN 0.295 8.679 8.270 0.190 0.000 0.619 61 N N -0.923 117.899 118.700 0.204 0.000 2.723 61 N HA 0.150 5.026 4.740 0.226 0.000 0.290 61 N C -1.488 174.114 175.510 0.153 0.000 1.882 61 N CA -0.797 52.357 53.050 0.174 0.000 0.851 61 N CB 0.461 39.002 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 0.500 120.475 119.950 0.043 0.000 2.450 62 F HA 0.017 4.556 4.527 0.020 0.000 0.339 62 F C 1.632 177.426 175.800 -0.010 0.000 1.146 62 F CA 0.396 58.409 58.000 0.021 0.000 1.267 62 F CB 0.835 39.855 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 2.001 110.848 108.800 0.078 0.000 4.486 63 G HA2 -0.024 3.949 3.960 0.020 0.000 0.306 63 G HA3 -0.024 3.925 3.960 -0.019 0.000 0.306 63 G C -1.552 173.408 174.900 0.100 0.000 1.331 63 G CA -0.234 44.889 45.100 0.039 0.000 1.113 63 G HN 0.059 8.309 8.290 -0.067 0.000 0.594 64 S N -0.150 115.662 115.700 0.187 0.000 2.549 64 S HA -0.152 4.444 4.470 0.210 0.000 0.283 64 S C -0.806 173.881 174.600 0.146 0.000 1.320 64 S CA -0.160 58.154 58.200 0.191 0.000 1.058 64 S CB 0.639 63.965 63.200 0.209 0.000 0.882 64 S HN -0.464 7.920 8.310 0.235 0.067 0.498 65 Y N 7.353 127.648 120.300 -0.009 0.000 2.345 65 Y HA 0.238 4.697 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 -0.956 57.097 58.100 -0.078 0.000 1.204 65 Y CB 0.477 38.901 38.460 -0.060 0.000 1.135 65 Y HN 0.008 8.419 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 4.410 4.120 -0.249 0.000 0.311 66 V C -1.451 174.421 176.094 -0.371 0.000 1.389 66 V CA -2.832 59.301 62.300 -0.278 0.000 1.034 66 V CB 2.437 34.284 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 2.402 116.876 114.554 -0.134 0.000 2.907 67 T HA 0.168 4.499 4.350 -0.032 0.000 0.298 67 T C -1.258 173.442 174.700 0.000 0.000 1.017 67 T CA 0.915 62.980 62.100 -0.059 0.000 1.118 67 T CB 0.566 69.396 68.868 -0.063 0.000 0.948 67 T HN -0.018 8.202 8.240 -0.032 0.000 0.531 68 H N 0.570 119.482 119.070 -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 -0.274 0.000 1.129 68 H CA -1.934 53.918 56.048 -0.327 0.000 1.230 68 H CB 2.673 31.944 29.762 -0.818 0.000 1.827 68 H HN -0.139 8.245 8.280 0.172 0.000 0.530 69 E N 4.021 124.160 120.200 -0.101 0.000 2.277 69 E HA 0.286 4.506 4.350 -0.217 0.000 0.266 69 E C -0.463 176.120 176.600 -0.029 0.000 0.901 69 E CA -1.758 54.577 56.400 -0.108 0.000 0.782 69 E CB 2.126 31.800 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 0.666 115.192 114.554 -0.047 0.000 3.163 70 T HA -0.028 4.336 4.350 0.023 0.000 0.260 70 T C 0.599 175.363 174.700 0.105 0.000 1.156 70 T CA 2.394 64.504 62.100 0.017 0.000 1.072 70 T CB -0.193 68.662 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 -1.933 118.564 120.400 0.162 0.000 2.287 71 K HA 0.185 4.592 4.320 0.145 0.000 0.199 71 K C -1.067 175.671 176.600 0.231 0.000 1.061 71 K CA 1.295 57.719 56.287 0.227 0.000 0.976 71 K CB 1.071 33.766 32.500 0.324 0.000 0.898 71 K HN 0.012 8.262 8.250 0.150 0.090 0.492 72 H N -2.416 116.718 119.070 0.107 0.000 2.530 72 H HA 0.243 4.900 4.556 0.167 0.000 0.246 72 H C -1.500 174.031 175.328 0.338 0.000 1.346 72 H CA -1.358 54.765 56.048 0.124 0.000 1.424 72 H CB -1.035 28.643 29.762 -0.140 0.000 1.445 72 H HN -0.220 8.290 8.280 0.384 0.000 0.511 73 F N 3.572 123.672 119.950 0.250 0.000 2.749 73 F HA 0.091 4.949 4.527 0.412 -0.084 0.339 73 F C -3.076 172.876 175.800 0.254 0.000 1.211 73 F CA 0.040 58.202 58.000 0.270 0.000 1.099 73 F CB 3.380 42.469 39.000 0.149 0.000 1.359 73 F HN -0.161 8.362 8.300 0.372 0.000 0.549 74 I N 6.812 127.352 120.570 -0.051 0.000 2.722 74 I HA 0.497 4.938 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 -1.687 59.659 61.300 0.076 0.000 1.036 74 I CB 4.372 42.529 38.000 0.263 0.000 1.281 74 I HN 0.774 8.921 8.210 -0.104 0.000 0.423 75 Y N 8.262 128.528 120.300 -0.056 0.000 2.346 75 Y HA 0.881 5.509 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 -2.303 55.729 58.100 -0.114 0.000 1.112 75 Y CB 2.743 41.117 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 2.376 122.099 119.950 -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 -2.668 55.161 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 0.675 8.289 8.300 -0.967 0.106 0.521 77 Y N -1.197 119.128 120.300 0.042 0.000 2.330 77 Y HA 0.340 4.979 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 -0.874 57.203 58.100 -0.037 0.000 1.103 77 Y CB 2.340 40.753 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 8.895 129.937 121.223 -0.300 0.000 2.360 78 L HA 0.296 4.534 4.340 -0.169 0.000 0.265 78 L C 0.144 176.726 176.870 -0.478 0.000 1.066 78 L CA -0.898 53.787 54.840 -0.259 0.000 0.929 78 L CB -0.056 41.978 42.059 -0.043 0.000 1.306 78 L HN 1.074 9.023 8.230 -0.278 0.113 0.434 79 G N 4.801 113.251 108.800 -0.583 0.000 4.236 79 G HA2 -0.494 3.580 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 -0.176 174.384 174.900 -0.565 0.000 1.354 79 G CA 1.796 46.641 45.100 -0.424 0.000 0.966 79 G HN 0.300 8.289 8.290 -0.502 0.000 0.624 80 Q N -1.301 118.171 119.800 -0.546 0.000 1.986 80 Q HA 0.227 4.649 4.340 0.137 0.000 0.225 80 Q C -1.965 174.009 176.000 -0.043 0.000 0.836 80 Q CA -0.187 55.527 55.803 -0.149 0.000 1.008 80 Q CB 1.904 30.651 28.738 0.016 0.000 1.253 80 Q HN -0.043 7.868 8.270 -0.475 0.074 0.415 81 V N -2.242 117.531 119.914 -0.234 0.000 2.655 81 V HA 0.206 4.488 4.120 0.082 -0.113 0.301 81 V C -1.889 174.195 176.094 -0.017 0.000 1.082 81 V CA -2.113 60.166 62.300 -0.035 0.000 0.899 81 V CB 1.759 33.546 31.823 -0.060 0.000 1.014 81 V HN -0.638 7.149 8.190 -0.671 0.000 0.429 82 A N 7.687 130.569 122.820 0.104 0.000 2.269 82 A HA 0.695 5.124 4.320 -0.086 -0.161 0.302 82 A C -1.191 176.287 177.584 -0.177 0.000 1.266 82 A CA -1.770 50.245 52.037 -0.035 0.000 0.894 82 A CB 1.183 20.215 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 5.159 125.414 120.570 -0.524 0.000 2.365 83 I HA 0.060 4.183 4.170 -0.325 -0.148 0.291 83 I C -1.210 174.573 176.117 -0.557 0.000 1.004 83 I CA -0.293 60.616 61.300 -0.651 0.000 1.311 83 I CB 1.926 39.294 38.000 -1.055 0.000 1.401 83 I HN 0.513 8.323 8.210 -0.666 0.000 0.491 84 L N 8.753 129.893 121.223 -0.139 0.000 2.502 84 L HA 0.587 5.177 4.340 0.126 -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 1.062 43.273 42.059 0.253 0.000 1.282 84 L HN 0.438 8.468 8.230 -0.130 0.122 0.470 85 L N 5.501 126.719 121.223 -0.008 0.000 2.281 85 L HA 0.224 4.631 4.340 -0.098 -0.125 0.285 85 L C -2.225 174.793 176.870 0.246 0.000 1.074 85 L CA -0.478 54.381 54.840 0.030 0.000 0.817 85 L CB 0.941 43.001 42.059 0.002 0.000 1.168 85 L HN -0.229 7.939 8.230 -0.103 0.000 0.434 86 F N 1.224 121.288 119.950 0.190 0.000 2.639 86 F HA 0.445 5.096 4.527 0.235 0.017 0.320 86 F C -2.635 173.242 175.800 0.128 0.000 1.128 86 F CA -1.692 56.426 58.000 0.197 0.000 1.037 86 F CB 2.314 41.453 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 4.073 124.488 120.400 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 -0.247 0.000 0.967 87 K CA -1.545 54.553 56.287 -0.316 0.000 0.844 87 K CB 1.729 33.600 32.500 -1.047 0.000 1.099 87 K HN 0.315 8.566 8.250 0.161 0.096 0.441 88 S N 4.220 119.710 115.700 -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 -0.165 57.870 58.200 -0.274 0.000 0.801 88 S CB 1.281 64.320 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