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 2gva_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE HPVLVKITLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPAK 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 4.503 4.480 0.038 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 I N 2.201 122.811 120.570 0.067 0.000 2.501 2 I HA -0.021 4.188 4.170 0.066 0.000 0.305 2 I C -0.287 175.876 176.117 0.078 0.000 1.197 2 I CA -0.156 61.191 61.300 0.078 0.000 1.793 2 I CB -2.068 36.000 38.000 0.114 0.000 1.521 2 I HN 0.390 8.645 8.210 0.075 0.000 0.843 3 K N 5.191 125.631 120.400 0.067 0.000 2.188 3 K HA 0.350 4.878 4.320 0.076 -0.162 0.246 3 K C -0.230 176.433 176.600 0.105 0.000 1.026 3 K CA 1.149 57.483 56.287 0.077 0.000 0.871 3 K CB 1.099 33.635 32.500 0.060 0.000 1.042 3 K HN 0.134 8.387 8.250 0.057 0.031 0.509 4 V N -4.005 115.994 119.914 0.141 0.000 3.300 4 V HA 0.215 4.600 4.120 0.144 -0.179 0.289 4 V C -1.689 174.546 176.094 0.235 0.000 1.533 4 V CA -0.540 61.866 62.300 0.176 0.000 1.059 4 V CB 5.336 37.264 31.823 0.175 0.000 1.161 4 V HN 0.206 8.476 8.190 0.134 0.000 0.462 5 E N 1.422 121.770 120.200 0.247 0.000 2.432 5 E HA 0.275 4.820 4.350 0.325 0.000 0.272 5 E C -1.631 175.138 176.600 0.282 0.000 0.937 5 E CA -0.975 55.586 56.400 0.268 0.000 0.812 5 E CB 2.921 32.717 29.700 0.161 0.000 1.377 5 E HN 0.213 8.673 8.360 0.225 0.035 0.399 6 I N 7.044 127.787 120.570 0.288 0.000 2.574 6 I HA -0.143 4.078 4.170 0.084 0.000 0.291 6 I C -0.432 175.807 176.117 0.204 0.000 1.131 6 I CA 0.476 61.862 61.300 0.144 0.000 1.352 6 I CB 0.070 38.075 38.000 0.009 0.000 1.431 6 I HN 0.055 8.580 8.210 0.525 0.000 0.543 7 K N 9.255 129.822 120.400 0.279 0.000 2.323 7 K HA -0.145 4.218 4.320 0.072 0.000 0.259 7 K C -0.142 176.526 176.600 0.114 0.000 0.993 7 K CA 0.415 56.803 56.287 0.168 0.000 0.866 7 K CB -1.229 31.424 32.500 0.255 0.000 0.997 7 K HN -0.203 8.328 8.250 0.467 0.000 0.524 8 P HA 0.002 4.457 4.420 0.058 0.000 0.227 8 P C 0.052 177.379 177.300 0.046 0.000 1.161 8 P CA 1.925 65.055 63.100 0.050 0.000 0.788 8 P CB 0.456 32.171 31.700 0.024 0.000 0.822 9 S N -2.210 113.524 115.700 0.056 0.000 2.575 9 S HA 0.030 4.515 4.470 0.025 0.000 0.215 9 S C 0.152 174.782 174.600 0.050 0.000 0.966 9 S CA 1.195 59.422 58.200 0.044 0.000 0.911 9 S CB -0.284 62.944 63.200 0.047 0.000 0.780 9 S HN -0.105 8.215 8.310 0.070 0.032 0.514 10 Q N -0.395 119.447 119.800 0.071 0.000 2.182 10 Q HA 0.281 4.641 4.340 0.034 0.000 0.270 10 Q C -1.176 174.855 176.000 0.052 0.000 0.861 10 Q CA -1.150 54.687 55.803 0.055 0.000 1.098 10 Q CB -0.309 28.470 28.738 0.068 0.000 1.188 10 Q HN -0.755 7.372 8.270 0.088 0.196 0.464 11 A N -1.392 121.451 122.820 0.037 0.000 2.379 11 A HA 0.243 4.827 4.320 0.084 -0.214 0.236 11 A C -0.858 176.711 177.584 -0.025 0.000 1.272 11 A CA -0.308 51.754 52.037 0.041 0.000 0.886 11 A CB 0.684 19.708 19.000 0.041 0.000 0.962 11 A HN -0.426 7.672 8.150 0.026 0.068 0.504 12 Q N -2.656 117.099 119.800 -0.074 0.000 2.305 12 Q HA 0.292 4.395 4.340 -0.395 0.000 0.271 12 Q C -1.188 174.673 176.000 -0.231 0.000 1.046 12 Q CA -1.976 53.660 55.803 -0.277 0.000 0.798 12 Q CB 4.109 32.674 28.738 -0.289 0.000 1.286 12 Q HN -0.457 7.710 8.270 -0.033 0.083 0.435 13 F N 1.690 121.661 119.950 0.036 0.000 2.284 13 F HA 0.673 5.352 4.527 0.043 -0.127 0.297 13 F C -0.031 175.780 175.800 0.019 0.000 1.215 13 F CA -2.311 55.711 58.000 0.036 0.000 1.120 13 F CB 0.998 40.023 39.000 0.042 0.000 1.426 13 F HN 0.149 7.684 8.300 -1.276 0.000 0.514 14 T N -1.659 113.149 114.554 0.423 0.000 2.893 14 T HA 0.237 4.714 4.350 0.212 0.000 0.293 14 T C -0.432 174.415 174.700 0.246 0.000 1.027 14 T CA -1.589 60.665 62.100 0.256 0.000 0.988 14 T CB 2.595 71.530 68.868 0.113 0.000 1.043 14 T HN 0.314 8.783 8.240 0.408 0.016 0.461 15 T N 5.381 120.043 114.554 0.180 0.000 2.728 15 T HA 0.359 4.904 4.350 0.053 -0.163 0.296 15 T C -0.236 174.474 174.700 0.016 0.000 0.940 15 T CA 0.153 62.302 62.100 0.083 0.000 1.013 15 T CB 0.149 69.066 68.868 0.082 0.000 0.912 15 T HN 0.297 8.636 8.240 0.166 0.000 0.484 16 R N 7.046 127.524 120.500 -0.036 0.000 2.621 16 R HA 0.385 4.699 4.340 -0.044 0.000 0.292 16 R C -0.908 175.305 176.300 -0.144 0.000 0.969 16 R CA -1.930 54.130 56.100 -0.067 0.000 0.887 16 R CB 3.184 33.451 30.300 -0.054 0.000 1.180 16 R HN -0.150 8.087 8.270 -0.054 0.000 0.450 17 S N 5.148 120.771 115.700 -0.127 0.000 2.542 17 S HA -0.193 4.175 4.470 -0.171 0.000 0.287 17 S C -0.422 173.995 174.600 -0.305 0.000 1.315 17 S CA 1.277 59.374 58.200 -0.172 0.000 1.037 17 S CB 0.527 63.664 63.200 -0.104 0.000 0.822 17 S HN 0.308 8.567 8.310 -0.085 0.000 0.513 18 G N -0.008 108.522 108.800 -0.450 0.000 2.673 18 G HA2 0.244 3.946 3.960 -0.431 0.000 0.292 18 G HA3 0.244 3.307 3.960 -1.691 -0.117 0.292 18 G C -2.680 171.983 174.900 -0.396 0.000 1.450 18 G CA -0.235 44.390 45.100 -0.791 0.000 0.837 18 G HN 0.216 8.301 8.290 -0.342 0.000 0.505 19 V N -0.185 119.837 119.914 0.180 0.000 2.532 19 V HA 0.488 5.069 4.120 0.475 -0.176 0.294 19 V C 0.106 176.464 176.094 0.441 0.000 1.036 19 V CA -1.346 61.201 62.300 0.411 0.000 0.876 19 V CB 2.813 34.728 31.823 0.154 0.000 1.012 19 V HN 0.173 8.530 8.190 0.278 0.000 0.432 20 S N 9.274 125.094 115.700 0.199 0.000 2.557 20 S HA -0.269 3.984 4.470 -0.362 0.000 0.225 20 S C 0.225 174.818 174.600 -0.012 0.000 1.092 20 S CA 3.005 61.117 58.200 -0.146 0.000 1.310 20 S CB 0.446 63.522 63.200 -0.207 0.000 1.147 20 S HN 0.070 8.561 8.310 0.303 0.000 0.402 21 R N -0.844 119.651 120.500 -0.009 0.000 3.026 21 R HA 0.130 4.478 4.340 0.014 0.000 0.317 21 R C -1.352 174.959 176.300 0.019 0.000 1.278 21 R CA -0.510 55.593 56.100 0.005 0.000 1.407 21 R CB -1.263 29.030 30.300 -0.013 0.000 1.368 21 R HN 0.123 8.382 8.270 -0.019 0.000 0.612 22 Q N -3.997 115.826 119.800 0.038 0.000 2.439 22 Q HA -0.227 4.138 4.340 0.041 0.000 0.247 22 Q C -0.417 175.599 176.000 0.026 0.000 0.899 22 Q CA 1.170 56.993 55.803 0.033 0.000 1.201 22 Q CB -1.413 27.339 28.738 0.022 0.000 1.608 22 Q HN 0.164 8.469 8.270 0.057 0.000 0.563 23 G N -1.494 107.322 108.800 0.026 0.000 2.570 23 G HA2 -0.088 3.881 3.960 0.014 0.000 0.209 23 G HA3 -0.088 3.877 3.960 0.008 0.000 0.209 23 G C -0.766 174.151 174.900 0.027 0.000 1.168 23 G CA 0.892 46.002 45.100 0.018 0.000 0.831 23 G HN -0.065 8.188 8.290 0.030 0.055 0.564 24 K N -0.814 119.612 120.400 0.044 0.000 2.508 24 K HA 0.385 4.732 4.320 0.045 0.000 0.260 24 K C -2.740 173.927 176.600 0.111 0.000 0.949 24 K CA -3.174 53.147 56.287 0.057 0.000 0.834 24 K CB 1.119 33.644 32.500 0.043 0.000 1.365 24 K HN -0.470 7.808 8.250 0.047 0.000 0.437 25 P HA 0.292 4.928 4.420 0.113 -0.148 0.281 25 P C -1.572 175.821 177.300 0.155 0.000 1.252 25 P CA -0.613 62.547 63.100 0.100 0.000 0.778 25 P CB 0.330 32.050 31.700 0.033 0.000 0.895 26 Y N 1.268 121.561 120.300 -0.011 0.000 2.333 26 Y HA 0.338 4.877 4.550 -0.018 0.000 0.324 26 Y C -1.036 174.853 175.900 -0.019 0.000 1.033 26 Y CA -1.709 56.380 58.100 -0.018 0.000 1.224 26 Y CB 1.389 39.836 38.460 -0.021 0.000 1.120 26 Y HN 0.956 9.105 8.280 0.063 0.169 0.457 27 S N 8.277 123.879 115.700 -0.163 0.000 4.069 27 S HA 0.040 4.533 4.470 -0.344 -0.229 0.192 27 S C -0.396 174.121 174.600 -0.138 0.000 1.441 27 S CA -0.316 57.756 58.200 -0.213 0.000 0.994 27 S CB -1.297 61.843 63.200 -0.099 0.000 1.456 27 S HN 0.429 8.716 8.310 -0.039 0.000 0.458 28 L N 3.524 124.664 121.223 -0.139 0.000 2.472 28 L HA -0.236 4.117 4.340 0.023 0.000 0.273 28 L C -1.573 175.248 176.870 -0.081 0.000 1.254 28 L CA 1.294 56.144 54.840 0.015 0.000 0.823 28 L CB 0.993 43.200 42.059 0.248 0.000 1.096 28 L HN -0.308 7.601 8.230 -0.425 0.066 0.521 29 N N -1.192 117.409 118.700 -0.165 0.000 2.400 29 N HA 0.573 5.564 4.740 -0.037 -0.273 0.288 29 N C -1.095 174.396 175.510 -0.031 0.000 1.024 29 N CA -2.026 50.903 53.050 -0.202 0.000 0.894 29 N CB 1.370 39.255 38.487 -1.002 0.000 1.173 29 N HN -0.398 7.866 8.380 -0.193 0.000 0.487 30 E N 1.166 121.432 120.200 0.110 0.000 2.221 30 E HA 0.446 5.026 4.350 0.118 -0.159 0.268 30 E C -1.499 175.224 176.600 0.204 0.000 0.933 30 E CA -0.698 55.779 56.400 0.129 0.000 0.809 30 E CB 3.826 33.572 29.700 0.076 0.000 1.190 30 E HN 0.234 8.681 8.360 0.145 0.000 0.406 31 Q N 0.238 120.144 119.800 0.177 0.000 3.146 31 Q HA 0.367 4.798 4.340 0.152 0.000 0.318 31 Q C -2.106 173.900 176.000 0.011 0.000 0.992 31 Q CA -1.910 53.987 55.803 0.157 0.000 0.809 31 Q CB 4.711 33.634 28.738 0.308 0.000 1.490 31 Q HN 0.986 9.219 8.270 0.144 0.124 0.493 32 L N -3.930 117.263 121.223 -0.051 0.000 2.341 32 L HA 0.943 5.342 4.340 -0.176 -0.165 0.254 32 L C -0.894 175.827 176.870 -0.248 0.000 1.040 32 L CA -1.325 53.417 54.840 -0.163 0.000 0.837 32 L CB 3.925 45.893 42.059 -0.153 0.000 1.425 32 L HN 0.206 8.433 8.230 -0.005 0.000 0.414 33 C N -5.007 114.098 119.300 -0.324 0.000 3.311 33 C HA 0.330 4.683 4.460 -0.179 0.000 0.325 33 C C -2.497 172.303 174.990 -0.317 0.000 1.352 33 C CA -2.552 56.299 59.018 -0.278 0.000 1.308 33 C CB 2.852 30.389 27.740 -0.338 0.000 1.619 33 C HN 0.799 8.809 8.230 -0.366 0.000 0.469 34 Y N -0.510 119.764 120.300 -0.042 0.000 2.376 34 Y HA 0.411 5.118 4.550 -0.010 -0.164 0.326 34 Y C 0.024 175.932 175.900 0.014 0.000 0.970 34 Y CA -1.128 56.969 58.100 -0.006 0.000 1.248 34 Y CB 1.505 39.970 38.460 0.008 0.000 1.117 34 Y HN -0.482 7.787 8.280 0.151 0.102 0.476 35 V N 4.092 124.078 119.914 0.122 0.000 2.539 35 V HA 0.108 4.415 4.120 0.106 -0.123 0.292 35 V C -0.235 175.928 176.094 0.114 0.000 1.045 35 V CA -1.033 61.326 62.300 0.098 0.000 0.945 35 V CB 0.831 32.684 31.823 0.049 0.000 0.993 35 V HN 0.043 8.268 8.190 0.059 0.000 0.464 36 D N 3.898 124.356 120.400 0.097 0.000 2.399 36 D HA 0.310 5.548 4.640 0.102 -0.537 0.269 36 D C 1.842 178.182 176.300 0.067 0.000 1.105 36 D CA 1.054 55.108 54.000 0.090 0.000 0.844 36 D CB 2.143 42.996 40.800 0.088 0.000 1.372 36 D HN 0.383 8.807 8.370 0.090 0.000 0.517 37 L N -2.429 118.829 121.223 0.059 0.000 2.357 37 L HA -0.212 4.154 4.340 0.043 0.000 0.220 37 L C 1.051 177.944 176.870 0.038 0.000 1.123 37 L CA 2.823 57.690 54.840 0.046 0.000 0.782 37 L CB -1.855 40.231 42.059 0.044 0.000 0.910 37 L HN -0.097 8.172 8.230 0.065 0.000 0.442 38 G N -3.828 104.995 108.800 0.039 0.000 3.735 38 G HA2 0.021 3.994 3.960 0.022 0.000 0.283 38 G HA3 0.021 3.994 3.960 0.022 0.000 0.283 38 G C -1.738 173.180 174.900 0.029 0.000 1.007 38 G CA -0.334 44.782 45.100 0.027 0.000 0.821 38 G HN -0.163 8.081 8.290 0.047 0.075 0.505 39 N N -1.767 116.959 118.700 0.043 0.000 3.343 39 N HA -0.007 4.749 4.740 0.027 0.000 0.225 39 N C -1.425 174.134 175.510 0.082 0.000 1.096 39 N CA -0.320 52.758 53.050 0.048 0.000 1.040 39 N CB 1.154 39.671 38.487 0.051 0.000 1.611 39 N HN -0.125 8.076 8.380 0.051 0.209 0.689 40 E N -0.067 120.182 120.200 0.081 0.000 2.082 40 E HA -0.408 4.004 4.350 0.104 0.000 0.215 40 E C 0.270 177.010 176.600 0.233 0.000 1.048 40 E CA 2.520 59.005 56.400 0.142 0.000 0.869 40 E CB -0.015 29.780 29.700 0.157 0.000 0.773 40 E HN 0.339 8.727 8.360 0.046 0.000 0.466 41 H N -0.933 118.150 119.070 0.022 0.000 2.836 41 H HA -0.000 4.559 4.556 0.006 0.000 0.368 41 H C -1.492 173.869 175.328 0.054 0.000 1.164 41 H CA -2.323 53.739 56.048 0.023 0.000 1.425 41 H CB -0.622 29.155 29.762 0.025 0.000 1.414 41 H HN -0.219 8.239 8.280 0.297 0.000 0.614 42 P HA 0.006 4.955 4.420 0.200 -0.408 0.279 42 P C -1.229 176.310 177.300 0.399 0.000 1.239 42 P CA -0.706 62.526 63.100 0.219 0.000 0.789 42 P CB 0.772 32.489 31.700 0.027 0.000 0.933 43 V N -0.412 119.708 119.914 0.343 0.000 2.357 43 V HA 0.278 4.530 4.120 0.221 0.000 0.284 43 V C -1.031 175.015 176.094 -0.080 0.000 1.018 43 V CA -2.097 60.312 62.300 0.181 0.000 0.841 43 V CB 1.249 33.118 31.823 0.076 0.000 0.991 43 V HN 0.361 8.679 8.190 0.272 0.035 0.437 44 L N 8.984 129.980 121.223 -0.378 0.000 2.565 44 L HA 0.395 4.047 4.340 -1.574 -0.256 0.275 44 L C -0.710 175.917 176.870 -0.406 0.000 1.137 44 L CA 0.333 54.609 54.840 -0.940 0.000 0.915 44 L CB -0.039 41.526 42.059 -0.824 0.000 1.232 44 L HN 0.251 8.446 8.230 -0.059 0.000 0.473 45 V N 8.169 127.875 119.914 -0.347 0.000 2.994 45 V HA 0.408 4.435 4.120 -0.154 0.000 0.318 45 V C -1.462 174.517 176.094 -0.190 0.000 1.085 45 V CA -3.043 59.139 62.300 -0.197 0.000 0.998 45 V CB 4.318 36.058 31.823 -0.138 0.000 1.063 45 V HN 1.109 8.923 8.190 -0.420 0.124 0.447 46 K N 4.158 124.482 120.400 -0.127 0.000 2.107 46 K HA 0.271 4.654 4.320 -0.108 -0.128 0.251 46 K C -0.968 175.563 176.600 -0.115 0.000 1.012 46 K CA -1.080 55.147 56.287 -0.101 0.000 0.920 46 K CB 0.812 33.280 32.500 -0.052 0.000 1.033 46 K HN 0.034 8.224 8.250 -0.100 0.000 0.478 47 I N 1.603 122.117 120.570 -0.093 0.000 2.651 47 I HA 0.275 4.391 4.170 -0.090 0.000 0.287 47 I C -2.134 174.020 176.117 0.061 0.000 1.244 47 I CA -1.947 59.286 61.300 -0.112 0.000 1.061 47 I CB 3.811 41.550 38.000 -0.437 0.000 1.286 47 I HN 0.255 8.434 8.210 -0.051 0.000 0.434 48 T N 10.342 124.957 114.554 0.101 0.000 2.855 48 T HA -0.121 4.292 4.350 0.105 0.000 0.314 48 T C -0.872 173.957 174.700 0.215 0.000 1.077 48 T CA 0.918 63.097 62.100 0.132 0.000 1.095 48 T CB 0.396 69.326 68.868 0.103 0.000 0.987 48 T HN 0.433 8.715 8.240 0.070 0.000 0.546 49 L N 3.565 124.846 121.223 0.096 0.000 2.415 49 L HA 0.183 4.544 4.340 0.035 0.000 0.268 49 L C -2.364 174.408 176.870 -0.164 0.000 0.984 49 L CA -1.382 53.449 54.840 -0.015 0.000 0.853 49 L CB 2.594 44.623 42.059 -0.050 0.000 1.215 49 L HN 0.759 8.961 8.230 0.050 0.059 0.419 50 D N 5.949 126.270 120.400 -0.130 0.000 2.423 50 D HA -0.151 4.433 4.640 -0.092 0.000 0.238 50 D C -0.299 175.875 176.300 -0.210 0.000 1.142 50 D CA 1.423 55.346 54.000 -0.129 0.000 0.884 50 D CB 1.907 42.654 40.800 -0.088 0.000 1.199 50 D HN 0.174 8.483 8.370 -0.101 0.000 0.438 51 E N 4.585 124.681 120.200 -0.173 0.000 1.998 51 E HA -0.392 3.924 4.350 -0.286 -0.138 0.221 51 E C 1.114 177.626 176.600 -0.146 0.000 1.018 51 E CA 2.929 59.217 56.400 -0.186 0.000 0.891 51 E CB 0.134 29.778 29.700 -0.093 0.000 0.807 51 E HN 0.139 8.430 8.360 -0.115 0.000 0.523 52 G N -1.764 106.988 108.800 -0.080 0.000 2.545 52 G HA2 -0.305 3.642 3.960 -0.023 0.000 0.222 52 G HA3 -0.305 3.634 3.960 -0.036 0.000 0.222 52 G C 0.258 175.130 174.900 -0.047 0.000 1.126 52 G CA 0.987 46.061 45.100 -0.044 0.000 0.754 52 G HN 0.148 8.397 8.290 -0.068 0.000 0.583 53 Q N 1.752 121.503 119.800 -0.083 0.000 2.274 53 Q HA 0.014 4.315 4.340 -0.066 0.000 0.280 53 Q C -2.018 173.945 176.000 -0.062 0.000 1.047 53 Q CA -1.789 53.960 55.803 -0.091 0.000 0.907 53 Q CB 0.518 29.173 28.738 -0.137 0.000 1.171 53 Q HN -0.117 8.017 8.270 -0.097 0.077 0.381 54 P HA 0.103 4.735 4.420 0.354 0.000 0.279 54 P C -1.377 176.014 177.300 0.151 0.000 1.239 54 P CA -0.643 62.555 63.100 0.164 0.000 0.789 54 P CB 1.051 32.808 31.700 0.095 0.000 0.933 55 A N 2.186 125.259 122.820 0.422 0.000 2.613 55 A HA -0.230 4.358 4.320 0.447 0.000 0.230 55 A C -0.652 176.984 177.584 0.088 0.000 1.051 55 A CA 0.850 53.086 52.037 0.332 0.000 0.754 55 A CB 0.149 19.239 19.000 0.151 0.000 0.979 55 A HN -0.090 8.453 8.150 0.654 0.000 0.510 56 Y N 1.505 121.856 120.300 0.085 0.000 2.815 56 Y HA -0.295 4.340 4.550 0.142 0.000 0.346 56 Y C 0.090 176.050 175.900 0.099 0.000 1.267 56 Y CA 1.694 59.807 58.100 0.021 0.000 1.604 56 Y CB -1.532 36.714 38.460 -0.357 0.000 1.218 56 Y HN 0.011 8.528 8.280 0.394 0.000 0.527 57 A N 5.529 128.534 122.820 0.309 0.000 2.281 57 A HA 0.053 4.472 4.320 0.164 0.000 0.271 57 A C -1.941 175.852 177.584 0.348 0.000 1.196 57 A CA -1.501 50.683 52.037 0.246 0.000 0.807 57 A CB -0.706 18.401 19.000 0.179 0.000 1.138 57 A HN 0.206 8.535 8.150 0.297 0.000 0.506 58 P HA 0.078 4.804 4.420 0.265 -0.148 0.281 58 P C -0.623 176.797 177.300 0.200 0.000 1.252 58 P CA -0.310 62.923 63.100 0.222 0.000 0.778 58 P CB 0.258 32.031 31.700 0.121 0.000 0.895 59 G N 1.446 110.379 108.800 0.222 0.000 2.322 59 G HA2 -0.185 3.792 3.960 0.028 0.000 0.289 59 G HA3 -0.185 3.739 3.960 -0.060 0.000 0.289 59 G C -2.183 172.704 174.900 -0.021 0.000 1.687 59 G CA -0.412 44.708 45.100 0.033 0.000 0.944 59 G HN -0.338 8.141 8.290 0.314 0.000 0.718 60 L N 2.404 123.605 121.223 -0.037 0.000 2.628 60 L HA -0.103 4.445 4.340 0.110 -0.143 0.292 60 L C 0.124 176.900 176.870 -0.156 0.000 1.250 60 L CA 1.380 56.219 54.840 -0.003 0.000 0.892 60 L CB 0.131 42.178 42.059 -0.019 0.000 1.138 60 L HN 0.145 8.357 8.230 -0.031 0.000 0.502 61 Y N 4.406 124.739 120.300 0.055 0.000 2.587 61 Y HA 0.390 5.056 4.550 0.071 -0.074 0.337 61 Y C -0.916 175.007 175.900 0.038 0.000 1.065 61 Y CA -0.761 57.373 58.100 0.057 0.000 1.126 61 Y CB 4.610 43.100 38.460 0.049 0.000 1.279 61 Y HN 1.306 9.579 8.280 0.261 0.163 0.489 62 T N -1.898 112.778 114.554 0.204 0.000 3.109 62 T HA 0.524 5.129 4.350 0.109 -0.189 0.311 62 T C 0.012 174.791 174.700 0.130 0.000 1.011 62 T CA -1.484 60.683 62.100 0.112 0.000 1.026 62 T CB 1.893 70.776 68.868 0.025 0.000 1.047 62 T HN 1.183 9.465 8.240 0.284 0.128 0.448 63 V N 4.301 124.293 119.914 0.129 0.000 3.287 63 V HA -0.248 3.966 4.120 0.158 0.000 0.306 63 V C -0.293 175.868 176.094 0.113 0.000 1.103 63 V CA 0.481 62.875 62.300 0.156 0.000 1.159 63 V CB 0.235 32.188 31.823 0.216 0.000 1.036 63 V HN 0.292 8.556 8.190 0.122 0.000 0.487 64 H N 3.665 122.727 119.070 -0.014 0.000 2.529 64 H HA 0.319 4.789 4.556 -0.144 0.000 0.348 64 H C -0.212 174.712 175.328 -0.674 0.000 1.079 64 H CA -1.482 54.452 56.048 -0.190 0.000 1.198 64 H CB 2.517 32.219 29.762 -0.100 0.000 1.521 64 H HN 0.119 8.419 8.280 0.181 0.088 0.514 65 L N 3.508 124.371 121.223 -0.600 0.000 2.622 65 L HA 0.121 1.260 4.340 -5.336 0.000 0.233 65 L C 1.053 177.417 176.870 -0.843 0.000 1.156 65 L CA 1.190 54.897 54.840 -1.889 0.000 0.866 65 L CB -0.540 41.080 42.059 -0.731 0.000 0.980 65 L HN 0.517 8.650 8.230 -0.161 0.000 0.448 66 S N 1.156 116.589 115.700 -0.445 0.000 2.465 66 S HA -0.265 4.036 4.470 -0.282 0.000 0.241 66 S C 1.160 175.615 174.600 -0.241 0.000 1.000 66 S CA 2.679 60.645 58.200 -0.389 0.000 0.964 66 S CB -0.116 62.713 63.200 -0.618 0.000 0.763 66 S HN -0.356 7.713 8.310 -0.237 0.098 0.512 67 S N 0.592 116.139 115.700 -0.254 0.000 2.535 67 S HA 0.117 4.598 4.470 0.018 0.000 0.214 67 S C -0.480 174.308 174.600 0.314 0.000 0.980 67 S CA 0.895 59.117 58.200 0.037 0.000 0.907 67 S CB 0.454 63.737 63.200 0.139 0.000 0.790 67 S HN -0.652 7.307 8.310 -0.488 0.058 0.510 68 F N 2.564 122.534 119.950 0.033 0.000 2.370 68 F HA 0.219 4.914 4.527 0.027 -0.151 0.319 68 F C 0.195 176.009 175.800 0.023 0.000 1.129 68 F CA -2.187 55.832 58.000 0.031 0.000 1.109 68 F CB 0.848 39.874 39.000 0.043 0.000 1.262 68 F HN -0.132 7.779 8.300 -0.280 0.221 0.534 69 K N -2.077 118.462 120.400 0.231 0.000 2.509 69 K HA 0.342 4.731 4.320 0.114 0.000 0.266 69 K C -2.154 174.506 176.600 0.100 0.000 0.987 69 K CA -1.517 54.846 56.287 0.127 0.000 0.868 69 K CB 3.112 35.664 32.500 0.087 0.000 1.421 69 K HN 0.122 8.503 8.250 0.218 0.000 0.444 70 V N -0.126 119.832 119.914 0.073 0.000 2.487 70 V HA 0.341 4.498 4.120 0.062 0.000 0.298 70 V C -0.346 175.777 176.094 0.048 0.000 1.028 70 V CA -1.174 61.161 62.300 0.060 0.000 0.860 70 V CB 0.426 32.281 31.823 0.054 0.000 0.991 70 V HN 0.302 8.531 8.190 0.065 0.000 0.427 71 G N 6.122 114.952 108.800 0.050 0.000 2.404 71 G HA2 -0.135 3.848 3.960 0.039 0.000 0.253 71 G HA3 -0.135 3.852 3.960 0.046 0.000 0.253 71 G C -2.196 172.751 174.900 0.078 0.000 1.253 71 G CA 0.277 45.407 45.100 0.051 0.000 0.917 71 G HN -0.487 7.836 8.290 0.054 0.000 0.480 72 Q N -0.118 119.738 119.800 0.094 0.000 2.453 72 Q HA -0.301 4.137 4.340 0.162 0.000 0.350 72 Q C -0.964 175.202 176.000 0.276 0.000 1.447 72 Q CA 0.626 56.518 55.803 0.150 0.000 0.968 72 Q CB -0.985 27.808 28.738 0.093 0.000 1.175 72 Q HN 0.216 8.531 8.270 0.076 0.000 0.354 73 F N -2.778 117.173 119.950 0.002 0.000 2.794 73 F HA -0.335 4.193 4.527 0.002 0.000 0.335 73 F C -0.960 174.841 175.800 0.002 0.000 0.653 73 F CA 1.454 59.454 58.000 0.001 0.000 1.266 73 F CB -0.869 38.130 39.000 -0.001 0.000 1.666 73 F HN 0.087 8.513 8.300 0.209 0.000 0.314 74 G N -3.038 105.827 108.800 0.108 0.000 2.325 74 G HA2 -0.369 3.615 3.960 0.041 0.000 0.248 74 G HA3 -0.369 3.611 3.960 0.034 0.000 0.248 74 G C -1.278 173.670 174.900 0.080 0.000 1.108 74 G CA -0.190 44.947 45.100 0.060 0.000 0.881 74 G HN -0.292 7.928 8.290 0.113 0.137 0.494 75 S N 0.915 116.666 115.700 0.085 0.000 2.596 75 S HA 0.191 4.692 4.470 0.052 0.000 0.318 75 S C -0.456 174.167 174.600 0.037 0.000 1.097 75 S CA -0.984 57.252 58.200 0.059 0.000 1.080 75 S CB 2.189 65.425 63.200 0.060 0.000 0.991 75 S HN 0.478 8.722 8.310 0.094 0.122 0.471 76 L N 7.429 128.668 121.223 0.026 0.000 2.506 76 L HA 0.116 4.696 4.340 0.045 -0.213 0.281 76 L C -0.297 176.557 176.870 -0.026 0.000 1.228 76 L CA 0.902 55.754 54.840 0.020 0.000 0.850 76 L CB 1.074 43.146 42.059 0.022 0.000 1.110 76 L HN 0.518 8.764 8.230 0.027 0.000 0.496 77 M N 4.271 123.852 119.600 -0.031 0.000 2.333 77 M HA 0.098 4.493 4.480 -0.143 0.000 0.286 77 M C -1.306 174.945 176.300 -0.083 0.000 1.113 77 M CA -0.899 54.352 55.300 -0.082 0.000 0.959 77 M CB 4.053 36.636 32.600 -0.030 0.000 1.776 77 M HN -0.011 8.292 8.290 0.022 0.000 0.492 78 I N 1.942 122.381 120.570 -0.218 0.000 2.692 78 I HA -0.263 4.001 4.170 0.157 0.000 0.284 78 I C -0.906 175.256 176.117 0.076 0.000 1.159 78 I CA 1.428 62.681 61.300 -0.079 0.000 1.423 78 I CB 0.194 38.063 38.000 -0.218 0.000 1.380 78 I HN 0.405 8.440 8.210 -0.291 0.000 0.580 79 D N 6.440 126.945 120.400 0.176 0.000 2.417 79 D HA 0.081 4.760 4.640 0.065 0.000 0.207 79 D C -0.404 175.953 176.300 0.095 0.000 1.075 79 D CA -0.077 53.984 54.000 0.102 0.000 0.851 79 D CB 2.043 42.897 40.800 0.091 0.000 0.976 79 D HN 0.795 9.210 8.370 0.313 0.142 0.505 80 R N -1.144 119.440 120.500 0.140 0.000 2.179 80 R HA -0.050 4.344 4.340 0.090 0.000 0.172 80 R C -2.570 173.822 176.300 0.152 0.000 1.131 80 R CA -0.296 55.870 56.100 0.110 0.000 0.712 80 R CB -0.701 29.640 30.300 0.069 0.000 1.398 80 R HN -0.920 7.436 8.270 0.220 0.045 0.319 81 L N -0.213 121.148 121.223 0.229 0.000 2.822 81 L HA -0.244 4.397 4.340 0.501 0.000 0.288 81 L C -0.689 176.278 176.870 0.162 0.000 1.182 81 L CA 1.069 56.095 54.840 0.310 0.000 0.936 81 L CB -0.244 41.989 42.059 0.289 0.000 1.269 81 L HN 0.030 8.385 8.230 0.209 0.000 0.476 82 R N 3.503 124.075 120.500 0.120 0.000 2.205 82 R HA 0.068 4.498 4.340 0.150 0.000 0.342 82 R C -1.145 175.280 176.300 0.208 0.000 1.058 82 R CA -1.672 54.507 56.100 0.132 0.000 0.904 82 R CB -0.030 30.291 30.300 0.035 0.000 1.089 82 R HN 0.027 8.337 8.270 0.067 0.000 0.471 83 L N 5.063 126.411 121.223 0.208 0.000 2.453 83 L HA -0.075 4.368 4.340 0.172 0.000 0.261 83 L C -0.837 176.342 176.870 0.515 0.000 1.179 83 L CA 0.176 55.134 54.840 0.197 0.000 0.813 83 L CB 1.258 43.102 42.059 -0.358 0.000 1.110 83 L HN 0.080 8.422 8.230 0.188 0.000 0.466 84 V N -3.652 116.585 119.914 0.539 0.000 3.077 84 V HA 0.494 4.978 4.120 0.606 0.000 0.299 84 V C -2.880 173.384 176.094 0.283 0.000 1.276 84 V CA -3.956 58.638 62.300 0.489 0.000 0.993 84 V CB 1.664 33.651 31.823 0.274 0.000 1.076 84 V HN 0.004 8.476 8.190 0.470 0.000 0.434 85 P HA 0.092 3.683 4.420 -1.625 -0.147 0.268 85 P C -1.126 176.003 177.300 -0.284 0.000 1.204 85 P CA -0.558 62.102 63.100 -0.734 0.000 0.768 85 P CB -0.156 31.211 31.700 -0.556 0.000 0.842 86 A N 4.315 126.986 122.820 -0.248 0.000 2.484 86 A HA -0.239 4.037 4.320 -0.073 0.000 0.268 86 A C -1.237 176.290 177.584 -0.096 0.000 1.114 86 A CA 0.752 52.724 52.037 -0.108 0.000 0.780 86 A CB 0.259 19.221 19.000 -0.065 0.000 1.061 86 A HN 0.771 8.615 8.150 -0.342 0.101 0.505 87 K N 0.000 120.357 120.400 -0.071 0.000 2.780 87 K HA 0.000 4.288 4.320 -0.053 0.000 0.191 87 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 87 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 87 K HN 0.000 8.210 8.250 -0.067 0.000 0.543