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 2dl8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPI EAIAKFDYVG RTARELSFKK GASLLLYQRA SDDWWEGRHN DATA SEQUENCE GIDGLIPHQY IVVQDTSGPS SG 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 0.000 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.000 1 G C 0.000 174.905 174.900 0.008 0.000 0.000 1 G CA 0.000 45.105 45.100 0.008 0.000 0.000 2 S N -1.087 114.618 115.700 0.009 0.000 3.368 2 S HA -0.296 4.180 4.470 0.009 0.000 0.381 2 S C 0.185 174.791 174.600 0.009 0.000 0.975 2 S CA 0.287 58.492 58.200 0.009 0.000 1.199 2 S CB 0.560 63.764 63.200 0.007 0.000 0.902 2 S HN 0.142 8.457 8.310 0.009 0.000 0.472 3 S N -0.295 115.411 115.700 0.011 0.000 2.335 3 S HA 0.000 4.476 4.470 0.010 0.000 0.217 3 S C 0.978 175.586 174.600 0.013 0.000 1.032 3 S CA 1.417 59.624 58.200 0.012 0.000 0.985 3 S CB 0.590 63.798 63.200 0.014 0.000 0.896 3 S HN -0.045 8.258 8.310 0.012 0.014 0.445 4 G N -1.026 107.784 108.800 0.016 0.000 2.435 4 G HA2 -0.002 3.967 3.960 0.014 0.000 0.228 4 G HA3 -0.002 3.969 3.960 0.017 0.000 0.228 4 G C -0.668 174.245 174.900 0.021 0.000 1.198 4 G CA -0.201 44.909 45.100 0.017 0.000 0.948 4 G HN -0.716 7.584 8.290 0.017 0.000 0.487 5 S N -1.315 114.399 115.700 0.023 0.000 2.655 5 S HA 0.153 4.639 4.470 0.027 0.000 0.231 5 S C 0.373 174.997 174.600 0.040 0.000 1.044 5 S CA 0.683 58.900 58.200 0.028 0.000 0.910 5 S CB 1.030 64.244 63.200 0.023 0.000 0.833 5 S HN -0.131 8.192 8.310 0.022 0.000 0.581 6 S N 2.143 117.869 115.700 0.043 0.000 2.466 6 S HA 0.148 4.663 4.470 0.075 0.000 0.313 6 S C 0.262 174.900 174.600 0.063 0.000 1.078 6 S CA -0.823 57.414 58.200 0.062 0.000 1.115 6 S CB -0.329 62.908 63.200 0.062 0.000 1.006 6 S HN -0.120 8.210 8.310 0.034 0.000 0.487 7 G N 4.716 113.556 108.800 0.066 0.000 3.110 7 G HA2 0.205 4.197 3.960 0.053 0.000 0.207 7 G HA3 0.205 4.194 3.960 0.048 0.000 0.207 7 G C -0.978 173.971 174.900 0.081 0.000 1.841 7 G CA -0.348 44.789 45.100 0.060 0.000 0.751 7 G HN 0.004 8.336 8.290 0.068 0.000 0.771 8 E N 1.952 122.194 120.200 0.070 0.000 2.570 8 E HA -0.036 4.365 4.350 0.084 0.000 0.274 8 E C -1.127 175.544 176.600 0.119 0.000 1.073 8 E CA -0.453 55.996 56.400 0.083 0.000 1.005 8 E CB -0.170 29.566 29.700 0.059 0.000 1.008 8 E HN -0.059 8.334 8.360 0.054 0.000 0.460 9 P HA 0.184 4.852 4.420 0.228 -0.111 0.272 9 P C -1.045 176.292 177.300 0.061 0.000 1.240 9 P CA -0.621 62.580 63.100 0.168 0.000 0.791 9 P CB 0.859 32.690 31.700 0.218 0.000 0.978 10 I N 0.292 120.865 120.570 0.005 0.000 2.362 10 I HA 0.200 4.349 4.170 -0.035 0.000 0.289 10 I C -0.749 175.279 176.117 -0.149 0.000 0.994 10 I CA -0.989 60.274 61.300 -0.062 0.000 1.158 10 I CB 1.755 39.711 38.000 -0.073 0.000 1.315 10 I HN 0.497 8.588 8.210 0.004 0.121 0.451 11 E N 8.405 128.530 120.200 -0.127 0.000 2.166 11 E HA 0.007 4.372 4.350 -0.164 -0.113 0.279 11 E C -1.137 175.340 176.600 -0.206 0.000 1.095 11 E CA 0.709 57.019 56.400 -0.151 0.000 0.888 11 E CB 0.088 29.726 29.700 -0.103 0.000 1.041 11 E HN 0.595 8.902 8.360 -0.089 0.000 0.414 12 A N 6.012 128.668 122.820 -0.272 0.000 2.337 12 A HA 0.594 4.845 4.320 -0.300 -0.111 0.331 12 A C -2.250 175.148 177.584 -0.309 0.000 1.137 12 A CA -2.078 49.759 52.037 -0.333 0.000 0.807 12 A CB 3.689 22.401 19.000 -0.479 0.000 1.250 12 A HN 0.998 8.984 8.150 -0.273 0.000 0.468 13 I N 0.461 120.849 120.570 -0.302 0.000 2.441 13 I HA 0.337 4.355 4.170 -0.255 0.000 0.295 13 I C -0.314 175.600 176.117 -0.338 0.000 0.994 13 I CA -3.515 57.620 61.300 -0.274 0.000 1.144 13 I CB 2.017 39.894 38.000 -0.206 0.000 1.314 13 I HN -0.382 7.646 8.210 -0.304 0.000 0.445 14 A N 7.511 130.125 122.820 -0.344 0.000 2.545 14 A HA -0.105 4.051 4.320 -0.501 -0.137 0.253 14 A C 0.030 177.461 177.584 -0.256 0.000 1.074 14 A CA 0.708 52.546 52.037 -0.333 0.000 0.760 14 A CB -0.127 18.777 19.000 -0.161 0.000 1.005 14 A HN 0.134 8.106 8.150 -0.297 0.000 0.506 15 K N 6.141 126.343 120.400 -0.329 0.000 2.137 15 K HA -0.111 3.796 4.320 -0.689 0.000 0.202 15 K C -0.576 175.360 176.600 -1.107 0.000 1.052 15 K CA 1.859 57.689 56.287 -0.762 0.000 0.961 15 K CB 0.971 32.959 32.500 -0.854 0.000 0.741 15 K HN 0.508 8.534 8.250 -0.239 0.080 0.452 16 F N -2.962 117.109 119.950 0.203 0.000 2.650 16 F HA 0.021 4.644 4.527 0.160 0.000 0.310 16 F C -2.155 173.920 175.800 0.457 0.000 1.112 16 F CA -2.410 55.743 58.000 0.255 0.000 0.986 16 F CB 3.288 42.361 39.000 0.123 0.000 1.285 16 F HN -0.717 7.701 8.300 0.196 0.000 0.440 17 D N -0.135 120.549 120.400 0.472 0.000 2.554 17 D HA -0.421 4.449 4.640 0.290 -0.056 0.251 17 D C -1.950 174.480 176.300 0.216 0.000 1.213 17 D CA 0.949 55.127 54.000 0.296 0.000 0.900 17 D CB -0.738 40.166 40.800 0.173 0.000 1.135 17 D HN -0.034 8.585 8.370 0.415 0.000 0.522 18 Y N 4.424 124.563 120.300 -0.269 0.000 2.499 18 Y HA 0.222 4.481 4.550 -0.484 0.000 0.347 18 Y C -2.338 173.127 175.900 -0.725 0.000 0.987 18 Y CA -0.644 57.045 58.100 -0.685 0.000 1.044 18 Y CB 4.009 41.789 38.460 -1.132 0.000 1.245 18 Y HN 0.015 8.222 8.280 -0.123 0.000 0.461 19 V N 5.119 124.419 119.914 -1.023 0.000 2.409 19 V HA 0.220 4.090 4.120 -0.417 0.000 0.290 19 V C -1.263 174.483 176.094 -0.580 0.000 1.017 19 V CA -2.239 59.701 62.300 -0.601 0.000 0.841 19 V CB 2.487 34.079 31.823 -0.385 0.000 1.003 19 V HN 0.121 7.354 8.190 -1.596 0.000 0.426 20 G N 5.299 113.976 108.800 -0.205 0.000 2.151 20 G HA2 -0.135 3.949 3.960 0.206 0.000 0.269 20 G HA3 -0.135 3.856 3.960 0.051 0.000 0.269 20 G C -0.147 174.706 174.900 -0.078 0.000 1.069 20 G CA 0.834 45.932 45.100 -0.004 0.000 1.080 20 G HN 0.268 8.475 8.290 -0.155 -0.010 0.405 21 R N 2.114 122.565 120.500 -0.082 0.000 2.091 21 R HA -0.197 4.075 4.340 -0.113 0.000 0.238 21 R C 0.217 176.493 176.300 -0.041 0.000 1.136 21 R CA 1.987 58.043 56.100 -0.074 0.000 0.959 21 R CB 0.180 30.460 30.300 -0.034 0.000 0.856 21 R HN 0.080 8.327 8.270 -0.039 0.000 0.437 22 T N -6.640 107.899 114.554 -0.025 0.000 2.940 22 T HA 0.309 4.644 4.350 -0.026 0.000 0.288 22 T C -0.356 174.333 174.700 -0.018 0.000 1.045 22 T CA -2.402 59.681 62.100 -0.028 0.000 1.018 22 T CB 2.967 71.808 68.868 -0.044 0.000 1.151 22 T HN -0.787 7.436 8.240 -0.012 0.010 0.529 23 A N 0.889 123.700 122.820 -0.014 0.000 1.917 23 A HA -0.221 4.105 4.320 0.010 0.000 0.219 23 A C 1.589 179.176 177.584 0.004 0.000 1.182 23 A CA 2.400 54.437 52.037 0.000 0.000 0.633 23 A CB -0.291 18.709 19.000 -0.001 0.000 0.819 23 A HN 0.411 8.550 8.150 -0.018 0.000 0.448 24 R N -3.618 116.869 120.500 -0.022 0.000 2.094 24 R HA -0.297 4.036 4.340 -0.012 0.000 0.239 24 R C 1.585 177.875 176.300 -0.015 0.000 1.137 24 R CA 2.221 58.301 56.100 -0.034 0.000 0.943 24 R CB 0.010 30.256 30.300 -0.091 0.000 0.850 24 R HN -0.095 8.147 8.270 -0.035 0.007 0.433 25 E N -2.807 117.375 120.200 -0.029 0.000 2.451 25 E HA -0.191 4.372 4.350 0.035 -0.193 0.256 25 E C 0.255 176.922 176.600 0.113 0.000 1.294 25 E CA 0.239 56.666 56.400 0.045 0.000 1.005 25 E CB 0.609 30.366 29.700 0.095 0.000 0.990 25 E HN -0.785 7.541 8.360 -0.057 0.000 0.505 26 L N -1.885 119.448 121.223 0.183 0.000 2.401 26 L HA 0.315 4.748 4.340 0.155 0.000 0.266 26 L C -1.113 175.799 176.870 0.069 0.000 0.991 26 L CA -1.480 53.464 54.840 0.173 0.000 0.818 26 L CB 3.091 45.295 42.059 0.242 0.000 1.321 26 L HN -0.391 7.988 8.230 0.248 0.000 0.413 27 S N 0.412 116.106 115.700 -0.010 0.000 2.429 27 S HA 0.141 4.571 4.470 -0.330 -0.158 0.302 27 S C -0.826 173.636 174.600 -0.230 0.000 1.115 27 S CA -0.872 57.222 58.200 -0.176 0.000 1.095 27 S CB 0.704 63.857 63.200 -0.079 0.000 0.987 27 S HN -0.149 8.220 8.310 0.097 0.000 0.474 28 F N 0.908 120.770 119.950 -0.147 0.000 2.675 28 F HA 0.432 4.870 4.527 -0.148 0.000 0.324 28 F C -2.161 173.642 175.800 0.004 0.000 1.106 28 F CA -2.350 55.537 58.000 -0.188 0.000 0.970 28 F CB 2.635 41.417 39.000 -0.363 0.000 1.385 28 F HN 0.646 8.252 8.300 -0.984 0.104 0.489 29 K N -0.998 119.622 120.400 0.367 0.000 2.371 29 K HA 0.250 4.713 4.320 0.238 0.000 0.251 29 K C -0.686 176.071 176.600 0.262 0.000 0.934 29 K CA -2.090 54.355 56.287 0.264 0.000 0.798 29 K CB 2.869 35.465 32.500 0.159 0.000 1.204 29 K HN 0.391 8.862 8.250 0.369 0.000 0.427 30 K N 4.060 124.602 120.400 0.236 0.000 2.513 30 K HA -0.558 3.958 4.320 0.114 -0.127 0.275 30 K C 0.816 177.450 176.600 0.056 0.000 1.025 30 K CA 2.387 58.753 56.287 0.132 0.000 1.125 30 K CB -0.536 32.040 32.500 0.127 0.000 0.843 30 K HN 0.650 9.114 8.250 0.252 -0.062 0.486 31 G N 6.192 114.982 108.800 -0.016 0.000 2.308 31 G HA2 -0.401 3.520 3.960 -0.065 0.000 0.221 31 G HA3 -0.401 3.555 3.960 -0.006 0.000 0.221 31 G C -0.859 174.022 174.900 -0.032 0.000 1.032 31 G CA -0.462 44.619 45.100 -0.032 0.000 0.623 31 G HN 0.158 8.300 8.290 -0.060 0.112 0.506 32 A N 1.688 124.514 122.820 0.010 0.000 2.567 32 A HA -0.110 4.234 4.320 0.039 0.000 0.240 32 A C -0.933 176.619 177.584 -0.053 0.000 1.053 32 A CA 0.341 52.395 52.037 0.028 0.000 0.755 32 A CB 0.476 19.557 19.000 0.135 0.000 0.978 32 A HN 0.141 8.128 8.150 0.052 0.194 0.507 33 S N 1.969 117.650 115.700 -0.032 0.000 2.505 33 S HA 0.036 4.433 4.470 -0.121 0.000 0.276 33 S C -0.387 174.169 174.600 -0.074 0.000 1.274 33 S CA 0.496 58.650 58.200 -0.075 0.000 1.053 33 S CB 0.356 63.524 63.200 -0.053 0.000 0.919 33 S HN 0.023 8.333 8.310 0.001 0.000 0.490 34 L N 7.496 128.619 121.223 -0.166 0.000 2.386 34 L HA 0.231 4.528 4.340 -0.072 0.000 0.271 34 L C -1.990 174.752 176.870 -0.214 0.000 0.993 34 L CA -1.007 53.724 54.840 -0.181 0.000 0.819 34 L CB 2.989 44.842 42.059 -0.342 0.000 1.294 34 L HN 0.720 8.824 8.230 -0.210 0.000 0.414 35 L N 2.368 123.468 121.223 -0.206 0.000 2.307 35 L HA 0.378 4.575 4.340 -0.237 0.000 0.282 35 L C -1.852 174.761 176.870 -0.430 0.000 1.051 35 L CA -1.074 53.595 54.840 -0.285 0.000 0.804 35 L CB 2.636 44.539 42.059 -0.260 0.000 1.197 35 L HN -0.224 7.914 8.230 -0.154 0.000 0.431 36 L N 1.970 122.967 121.223 -0.377 0.000 2.329 36 L HA 0.275 4.455 4.340 -0.267 0.000 0.279 36 L C -0.820 175.956 176.870 -0.156 0.000 1.014 36 L CA -0.290 54.393 54.840 -0.261 0.000 0.814 36 L CB 1.515 43.453 42.059 -0.201 0.000 1.257 36 L HN 0.301 8.262 8.230 -0.284 0.099 0.424 37 Y N 0.488 120.902 120.300 0.190 0.000 2.594 37 Y HA 0.190 4.810 4.550 0.118 0.000 0.283 37 Y C 0.403 176.411 175.900 0.180 0.000 1.140 37 Y CA 0.311 58.501 58.100 0.150 0.000 1.261 37 Y CB 1.945 40.470 38.460 0.108 0.000 1.358 37 Y HN 0.824 9.047 8.280 0.089 0.111 0.513 38 Q N -2.690 117.331 119.800 0.368 0.000 2.472 38 Q HA 0.233 4.692 4.340 0.198 0.000 0.281 38 Q C -2.437 173.611 176.000 0.080 0.000 0.997 38 Q CA -1.205 54.722 55.803 0.208 0.000 0.828 38 Q CB 4.073 32.888 28.738 0.128 0.000 1.443 38 Q HN -0.187 8.320 8.270 0.394 0.000 0.390 39 R N 3.523 123.854 120.500 -0.282 0.000 2.272 39 R HA -0.022 3.651 4.340 -1.111 0.000 0.334 39 R C -0.109 175.977 176.300 -0.357 0.000 1.117 39 R CA -0.055 55.577 56.100 -0.781 0.000 0.966 39 R CB -0.535 29.094 30.300 -1.118 0.000 1.049 39 R HN 0.463 8.604 8.270 -0.214 0.000 0.477 40 A N 6.773 129.486 122.820 -0.179 0.000 1.908 40 A HA -0.193 4.107 4.320 -0.033 0.000 0.218 40 A C -0.136 177.418 177.584 -0.050 0.000 1.181 40 A CA 1.855 53.866 52.037 -0.042 0.000 0.627 40 A CB 0.393 19.430 19.000 0.062 0.000 0.818 40 A HN 0.398 8.473 8.150 -0.125 0.000 0.445 41 S N -6.687 108.967 115.700 -0.077 0.000 2.672 41 S HA 0.152 4.579 4.470 -0.072 0.000 0.271 41 S C -1.871 172.636 174.600 -0.156 0.000 1.171 41 S CA -1.361 56.814 58.200 -0.042 0.000 0.817 41 S CB 1.883 65.171 63.200 0.145 0.000 1.150 41 S HN -0.695 7.420 8.310 -0.149 0.105 0.478 42 D N 0.484 120.815 120.400 -0.116 0.000 2.350 42 D HA -0.165 4.328 4.640 -0.245 0.000 0.216 42 D C -0.047 176.144 176.300 -0.182 0.000 0.968 42 D CA 2.691 56.588 54.000 -0.172 0.000 0.894 42 D CB -0.075 40.657 40.800 -0.114 0.000 0.909 42 D HN 0.328 8.664 8.370 -0.056 0.000 0.520 43 D N -3.745 116.573 120.400 -0.137 0.000 2.620 43 D HA 0.195 4.726 4.640 -0.181 0.000 0.260 43 D C -1.516 174.466 176.300 -0.530 0.000 1.367 43 D CA -0.474 53.361 54.000 -0.275 0.000 0.805 43 D CB 0.566 41.177 40.800 -0.315 0.000 1.096 43 D HN 0.196 8.478 8.370 -0.048 0.059 0.488 44 W N -1.439 119.887 121.300 0.045 0.000 3.074 44 W HA 0.169 5.086 4.660 0.213 -0.129 0.332 44 W C -1.912 174.607 176.519 0.000 0.000 1.253 44 W CA -0.485 56.919 57.345 0.099 0.000 1.180 44 W CB 3.872 33.359 29.460 0.045 0.000 1.445 44 W HN -0.525 7.533 8.180 -0.015 0.112 0.573 45 W N -2.112 119.402 121.300 0.357 0.000 3.032 45 W HA 0.244 5.077 4.660 0.168 -0.072 0.341 45 W C -1.516 175.098 176.519 0.159 0.000 1.202 45 W CA -0.411 57.052 57.345 0.196 0.000 1.132 45 W CB 4.597 34.134 29.460 0.127 0.000 1.465 45 W HN 0.560 9.189 8.180 0.756 0.005 0.576 46 E N 0.262 120.694 120.200 0.388 0.000 2.267 46 E HA 0.679 5.344 4.350 0.235 -0.174 0.248 46 E C -0.900 175.853 176.600 0.255 0.000 0.899 46 E CA -0.954 55.609 56.400 0.271 0.000 0.764 46 E CB 2.215 32.041 29.700 0.209 0.000 1.227 46 E HN 0.766 9.322 8.360 0.470 0.086 0.421 47 G N 2.606 111.490 108.800 0.140 0.000 2.976 47 G HA2 0.658 4.337 3.960 -0.468 0.000 0.276 47 G HA3 0.658 4.673 3.960 -0.306 -0.238 0.276 47 G C -2.923 171.956 174.900 -0.034 0.000 1.207 47 G CA -0.295 44.694 45.100 -0.186 0.000 0.803 47 G HN -0.197 8.194 8.290 0.169 0.000 0.572 48 R N -0.244 120.160 120.500 -0.160 0.000 2.744 48 R HA 0.762 5.379 4.340 0.149 -0.188 0.279 48 R C -2.318 174.038 176.300 0.093 0.000 0.977 48 R CA -1.650 54.492 56.100 0.071 0.000 0.906 48 R CB 3.866 34.273 30.300 0.178 0.000 1.197 48 R HN -0.017 8.002 8.270 -0.418 0.000 0.463 49 H N 4.900 123.996 119.070 0.043 0.000 2.856 49 H HA 0.402 4.963 4.556 0.009 0.000 0.355 49 H C -0.922 174.442 175.328 0.060 0.000 1.079 49 H CA -0.529 55.548 56.048 0.048 0.000 1.240 49 H CB 3.491 33.318 29.762 0.109 0.000 1.701 49 H HN 0.540 8.865 8.280 0.186 0.067 0.527 50 N N 5.797 124.196 118.700 -0.503 0.000 2.686 50 N HA -0.326 4.261 4.740 -0.255 0.000 0.249 50 N C -0.475 174.926 175.510 -0.181 0.000 1.082 50 N CA 0.707 53.510 53.050 -0.411 0.000 0.725 50 N CB -0.885 37.214 38.487 -0.648 0.000 1.009 50 N HN 0.753 8.939 8.380 -0.323 0.000 0.545 51 G N -6.426 102.327 108.800 -0.079 0.000 2.171 51 G HA2 -0.406 3.566 3.960 0.021 0.000 0.238 51 G HA3 -0.406 3.543 3.960 -0.018 0.000 0.238 51 G C -1.461 173.452 174.900 0.022 0.000 1.039 51 G CA -0.099 44.996 45.100 -0.009 0.000 0.759 51 G HN -0.059 8.162 8.290 -0.064 0.030 0.501 52 I N 0.303 120.905 120.570 0.053 0.000 2.500 52 I HA 0.116 4.333 4.170 0.078 0.000 0.286 52 I C -1.651 174.550 176.117 0.140 0.000 1.063 52 I CA -1.124 60.234 61.300 0.097 0.000 1.062 52 I CB 2.475 40.548 38.000 0.122 0.000 1.223 52 I HN -0.349 7.861 8.210 0.049 0.030 0.435 53 D N 6.450 126.928 120.400 0.131 0.000 2.312 53 D HA 0.402 5.342 4.640 0.192 -0.184 0.252 53 D C -0.743 175.636 176.300 0.131 0.000 1.150 53 D CA -1.195 52.899 54.000 0.157 0.000 0.870 53 D CB 0.683 41.573 40.800 0.151 0.000 1.153 53 D HN 0.184 8.617 8.370 0.106 0.000 0.457 54 G N 0.939 109.825 108.800 0.143 0.000 2.604 54 G HA2 0.430 4.416 3.960 0.080 0.000 0.242 54 G HA3 0.430 4.584 3.960 0.110 -0.128 0.242 54 G C -2.737 172.237 174.900 0.123 0.000 1.208 54 G CA 0.199 45.365 45.100 0.111 0.000 0.912 54 G HN -0.009 8.380 8.290 0.165 0.000 0.502 55 L N -0.584 120.700 121.223 0.102 0.000 2.334 55 L HA 0.888 5.562 4.340 0.187 -0.222 0.272 55 L C -1.361 175.683 176.870 0.291 0.000 1.020 55 L CA -1.516 53.411 54.840 0.145 0.000 0.812 55 L CB 3.702 45.712 42.059 -0.080 0.000 1.264 55 L HN -0.161 8.014 8.230 0.072 0.099 0.439 56 I N -1.118 119.717 120.570 0.442 0.000 2.499 56 I HA 0.525 4.940 4.170 0.408 0.000 0.288 56 I C -2.454 173.959 176.117 0.493 0.000 1.048 56 I CA -3.388 58.163 61.300 0.417 0.000 1.062 56 I CB 3.812 41.936 38.000 0.207 0.000 1.238 56 I HN 0.277 8.748 8.210 0.495 0.036 0.426 57 P HA 0.122 4.271 4.420 -0.451 0.000 0.271 57 P C -0.662 176.679 177.300 0.069 0.000 1.216 57 P CA -0.654 62.355 63.100 -0.151 0.000 0.776 57 P CB 0.618 31.991 31.700 -0.545 0.000 0.881 58 H N 2.332 121.410 119.070 0.012 0.000 2.539 58 H HA 0.066 4.662 4.556 0.068 0.000 0.267 58 H C 0.791 176.137 175.328 0.029 0.000 0.982 58 H CA 1.385 57.495 56.048 0.103 0.000 1.146 58 H CB 0.849 30.757 29.762 0.244 0.000 1.382 58 H HN 0.411 8.696 8.280 0.008 0.000 0.577 59 Q N -2.111 117.742 119.800 0.089 0.000 2.384 59 Q HA -0.015 4.328 4.340 0.005 0.000 0.207 59 Q C -0.541 175.438 176.000 -0.034 0.000 0.904 59 Q CA 1.673 57.499 55.803 0.038 0.000 0.933 59 Q CB 0.547 29.319 28.738 0.057 0.000 1.077 59 Q HN 0.366 8.633 8.270 0.106 0.067 0.522 60 Y N -3.131 117.186 120.300 0.028 0.000 2.713 60 Y HA 0.121 4.828 4.550 0.261 0.000 0.269 60 Y C -1.463 174.382 175.900 -0.092 0.000 1.106 60 Y CA -2.059 56.125 58.100 0.139 0.000 1.174 60 Y CB 0.138 38.796 38.460 0.331 0.000 1.186 60 Y HN -0.583 7.828 8.280 0.289 0.043 0.555 61 I N -6.006 114.451 120.570 -0.189 0.000 2.882 61 I HA 0.575 4.784 4.170 -0.378 -0.265 0.298 61 I C -1.873 173.978 176.117 -0.444 0.000 1.462 61 I CA -1.538 59.539 61.300 -0.372 0.000 1.000 61 I CB 4.767 42.494 38.000 -0.456 0.000 1.340 61 I HN -0.872 7.146 8.210 -0.207 0.068 0.462 62 V N 3.431 123.098 119.914 -0.412 0.000 2.275 62 V HA 0.177 4.072 4.120 -0.375 0.000 0.272 62 V C -0.895 174.991 176.094 -0.347 0.000 1.028 62 V CA -1.124 60.962 62.300 -0.357 0.000 0.810 62 V CB 1.108 32.766 31.823 -0.274 0.000 1.043 62 V HN 0.470 8.423 8.190 -0.396 0.000 0.453 63 V N 8.621 128.309 119.914 -0.376 0.000 2.400 63 V HA -0.232 3.622 4.120 -0.444 0.000 0.263 63 V C -0.156 175.828 176.094 -0.184 0.000 1.026 63 V CA 0.585 62.681 62.300 -0.341 0.000 1.077 63 V CB -0.001 31.653 31.823 -0.282 0.000 1.054 63 V HN 0.353 8.290 8.190 -0.421 0.000 0.477 64 Q N 6.937 126.629 119.800 -0.181 0.000 2.297 64 Q HA -0.050 4.231 4.340 -0.098 0.000 0.267 64 Q C -0.092 175.867 176.000 -0.067 0.000 1.006 64 Q CA 0.241 55.977 55.803 -0.112 0.000 0.896 64 Q CB 0.335 29.006 28.738 -0.112 0.000 1.186 64 Q HN -0.088 8.046 8.270 -0.228 0.000 0.392 65 D N 1.973 122.353 120.400 -0.035 0.000 2.889 65 D HA 0.048 4.692 4.640 0.005 0.000 0.243 65 D C -0.572 175.723 176.300 -0.008 0.000 1.270 65 D CA -0.488 53.509 54.000 -0.005 0.000 0.838 65 D CB -0.096 40.711 40.800 0.012 0.000 1.040 65 D HN 0.124 8.472 8.370 -0.038 0.000 0.480 66 T N 0.125 114.667 114.554 -0.019 0.000 2.841 66 T HA 0.080 4.425 4.350 -0.009 0.000 0.283 66 T C -0.282 174.411 174.700 -0.012 0.000 1.000 66 T CA -0.552 61.539 62.100 -0.016 0.000 0.977 66 T CB 2.373 71.227 68.868 -0.024 0.000 0.979 66 T HN -0.889 7.235 8.240 -0.032 0.097 0.446 67 S N 8.209 123.907 115.700 -0.004 0.000 2.429 67 S HA -0.093 4.379 4.470 0.004 0.000 0.292 67 S C 0.483 175.081 174.600 -0.005 0.000 1.183 67 S CA 0.539 58.739 58.200 0.000 0.000 1.088 67 S CB -0.035 63.168 63.200 0.005 0.000 1.018 67 S HN 0.212 8.521 8.310 -0.003 0.000 0.511 68 G N 5.791 114.587 108.800 -0.006 0.000 2.712 68 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.683 68 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.683 68 G C -2.942 171.946 174.900 -0.020 0.000 1.320 68 G CA -0.826 44.269 45.100 -0.009 0.000 0.847 68 G HN -0.622 7.665 8.290 -0.005 0.000 0.553 69 P HA 0.057 4.564 4.420 -0.038 -0.110 0.272 69 P C -0.743 176.541 177.300 -0.027 0.000 1.223 69 P CA -0.515 62.568 63.100 -0.029 0.000 0.784 69 P CB 1.129 32.815 31.700 -0.024 0.000 0.923 70 S N 2.808 118.488 115.700 -0.033 0.000 2.426 70 S HA 0.153 4.608 4.470 -0.025 0.000 0.236 70 S C 0.030 174.613 174.600 -0.029 0.000 1.368 70 S CA -1.005 57.177 58.200 -0.030 0.000 1.154 70 S CB -0.456 62.723 63.200 -0.036 0.000 1.037 70 S HN 0.164 8.450 8.310 -0.040 0.000 0.481 71 S N 5.085 120.771 115.700 -0.023 0.000 2.573 71 S HA -0.111 4.346 4.470 -0.021 0.000 0.297 71 S C 0.623 175.210 174.600 -0.021 0.000 1.280 71 S CA 0.911 59.099 58.200 -0.020 0.000 1.061 71 S CB 0.425 63.616 63.200 -0.015 0.000 0.812 71 S HN 0.605 8.903 8.310 -0.020 0.000 0.500 72 G N 0.000 108.788 108.800 -0.021 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 72 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 72 G HN 0.000 8.278 8.290 -0.020 0.000 0.925