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 1wie_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTSK QRYSGKVHLC VARYSYNPFD GPNENPEAEL PLTAGKYLYV DATA SEQUENCE YGDMDEDGFY EGELLDGQRG LVPSNFVDFV QDNESRLAST SGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 S N -0.815 114.878 115.700 -0.012 0.000 3.368 2 S HA -0.175 4.287 4.470 -0.013 0.000 0.470 2 S C 0.383 174.979 174.600 -0.007 0.000 0.774 2 S CA 0.079 58.271 58.200 -0.013 0.000 1.368 2 S CB 0.126 63.315 63.200 -0.018 0.000 0.978 2 S HN 0.218 8.522 8.310 -0.011 0.000 0.717 3 S N 2.294 117.992 115.700 -0.003 0.000 2.356 3 S HA -0.062 4.407 4.470 -0.001 0.000 0.219 3 S C 0.272 174.872 174.600 0.001 0.000 1.036 3 S CA 1.190 59.391 58.200 0.000 0.000 0.965 3 S CB 0.279 63.482 63.200 0.004 0.000 0.864 3 S HN 0.257 8.566 8.310 -0.001 0.000 0.471 4 G N -0.330 108.472 108.800 0.004 0.000 2.472 4 G HA2 -0.189 3.774 3.960 0.005 0.000 0.205 4 G HA3 -0.189 3.773 3.960 0.003 0.000 0.205 4 G C -0.463 174.442 174.900 0.009 0.000 1.270 4 G CA -0.643 44.460 45.100 0.005 0.000 0.974 4 G HN -0.581 7.712 8.290 0.005 0.000 0.542 5 S N 0.099 115.804 115.700 0.008 0.000 2.260 5 S HA -0.368 4.107 4.470 0.008 0.000 0.243 5 S C -0.371 174.237 174.600 0.014 0.000 1.065 5 S CA 1.583 59.789 58.200 0.010 0.000 2.199 5 S CB -0.292 62.913 63.200 0.010 0.000 1.307 5 S HN 0.341 8.655 8.310 0.006 0.000 0.497 6 S N 0.357 116.067 115.700 0.018 0.000 3.522 6 S HA -0.268 4.219 4.470 0.028 0.000 0.829 6 S C -0.273 174.341 174.600 0.023 0.000 1.219 6 S CA 0.983 59.197 58.200 0.024 0.000 1.016 6 S CB 0.316 63.532 63.200 0.027 0.000 0.587 6 S HN 0.110 8.385 8.310 0.017 0.045 0.357 7 G N 1.352 110.169 108.800 0.027 0.000 4.286 7 G HA2 0.046 4.018 3.960 0.021 0.000 0.204 7 G HA3 0.046 4.019 3.960 0.022 0.000 0.204 7 G C -1.217 173.701 174.900 0.029 0.000 1.218 7 G CA 0.883 45.998 45.100 0.025 0.000 1.010 7 G HN 0.513 8.823 8.290 0.034 0.000 0.384 8 T N -0.691 113.885 114.554 0.036 0.000 2.886 8 T HA 0.229 4.606 4.350 0.044 0.000 0.330 8 T C -1.921 172.811 174.700 0.053 0.000 1.488 8 T CA -0.593 61.532 62.100 0.042 0.000 1.054 8 T CB 1.267 70.156 68.868 0.034 0.000 1.348 8 T HN -0.559 7.703 8.240 0.037 0.000 0.489 9 S N 4.224 119.963 115.700 0.065 0.000 2.714 9 S HA -0.086 4.438 4.470 0.090 0.000 0.318 9 S C 0.136 174.778 174.600 0.069 0.000 1.219 9 S CA 1.081 59.329 58.200 0.080 0.000 1.175 9 S CB 0.031 63.287 63.200 0.094 0.000 0.961 9 S HN 0.266 8.614 8.310 0.063 0.000 0.518 10 K N 5.707 126.148 120.400 0.067 0.000 2.017 10 K HA -0.107 4.242 4.320 0.048 0.000 0.207 10 K C -0.468 176.170 176.600 0.065 0.000 1.035 10 K CA 1.072 57.393 56.287 0.056 0.000 0.947 10 K CB 0.562 33.090 32.500 0.047 0.000 0.749 10 K HN 0.215 8.508 8.250 0.071 0.000 0.443 11 Q N -2.282 117.565 119.800 0.078 0.000 2.347 11 Q HA 0.131 4.524 4.340 0.088 0.000 0.271 11 Q C -0.884 175.197 176.000 0.134 0.000 1.064 11 Q CA -0.664 55.195 55.803 0.095 0.000 0.800 11 Q CB 2.562 31.349 28.738 0.082 0.000 1.304 11 Q HN -0.047 8.270 8.270 0.079 0.000 0.438 12 R N 2.782 123.384 120.500 0.169 0.000 3.541 12 R HA 0.035 4.499 4.340 0.206 0.000 0.277 12 R C -1.142 175.337 176.300 0.299 0.000 1.539 12 R CA -0.197 56.035 56.100 0.221 0.000 1.338 12 R CB -0.541 29.892 30.300 0.221 0.000 1.343 12 R HN 0.409 8.771 8.270 0.153 0.000 0.623 13 Y N -1.470 118.848 120.300 0.029 0.000 3.172 13 Y HA -0.008 4.468 4.550 -0.123 0.000 0.219 13 Y C -1.753 174.055 175.900 -0.154 0.000 0.813 13 Y CA 0.232 58.284 58.100 -0.081 0.000 1.126 13 Y CB 0.303 38.730 38.460 -0.055 0.000 1.200 13 Y HN -0.709 7.592 8.280 0.184 0.089 0.598 14 S N -1.086 114.571 115.700 -0.072 0.000 1.408 14 S HA 0.003 4.365 4.470 -0.181 0.000 0.144 14 S C 0.038 174.640 174.600 0.004 0.000 0.577 14 S CA 0.647 58.806 58.200 -0.068 0.000 1.608 14 S CB 1.393 64.595 63.200 0.005 0.000 0.879 14 S HN -0.098 8.203 8.310 -0.016 0.000 0.302 15 G N 2.435 111.271 108.800 0.059 0.000 2.699 15 G HA2 -0.076 3.912 3.960 0.047 0.000 0.246 15 G HA3 -0.076 3.935 3.960 0.085 0.000 0.246 15 G C -0.824 174.126 174.900 0.084 0.000 1.219 15 G CA -0.614 44.529 45.100 0.071 0.000 0.866 15 G HN -0.781 7.555 8.290 0.076 0.000 0.572 16 K N -1.306 119.105 120.400 0.018 0.000 2.580 16 K HA -0.283 4.010 4.320 -0.044 0.000 0.278 16 K C -1.182 175.327 176.600 -0.151 0.000 0.960 16 K CA 1.251 57.493 56.287 -0.075 0.000 0.988 16 K CB 0.796 33.218 32.500 -0.130 0.000 0.887 16 K HN 0.119 8.379 8.250 0.017 0.000 0.509 17 V N -0.323 119.433 119.914 -0.264 0.000 2.815 17 V HA 0.396 4.467 4.120 -0.310 -0.136 0.314 17 V C -1.192 174.603 176.094 -0.499 0.000 1.064 17 V CA -2.447 59.629 62.300 -0.374 0.000 0.952 17 V CB 3.053 34.586 31.823 -0.484 0.000 1.020 17 V HN -0.003 8.052 8.190 -0.225 0.000 0.439 18 H N 4.616 123.658 119.070 -0.048 0.000 2.572 18 H HA 0.367 4.960 4.556 0.061 0.000 0.359 18 H C -1.861 173.490 175.328 0.037 0.000 1.134 18 H CA -1.471 54.611 56.048 0.057 0.000 1.187 18 H CB 3.072 32.963 29.762 0.215 0.000 1.597 18 H HN 0.617 8.699 8.280 -0.121 0.125 0.524 19 L N 4.308 125.655 121.223 0.208 0.000 2.257 19 L HA 0.783 5.367 4.340 0.010 -0.238 0.290 19 L C -1.110 175.783 176.870 0.039 0.000 1.044 19 L CA -0.521 54.375 54.840 0.094 0.000 0.810 19 L CB 1.095 43.228 42.059 0.124 0.000 1.193 19 L HN 0.365 8.745 8.230 0.250 0.000 0.425 20 C N 5.867 125.093 119.300 -0.123 0.000 2.562 20 C HA 0.375 4.947 4.460 -0.161 -0.208 0.332 20 C C -2.160 172.764 174.990 -0.110 0.000 1.201 20 C CA -1.874 57.013 59.018 -0.219 0.000 1.803 20 C CB 4.427 31.858 27.740 -0.514 0.000 2.328 20 C HN 0.684 8.807 8.230 -0.179 0.000 0.500 21 V N 1.700 121.534 119.914 -0.132 0.000 2.349 21 V HA 0.493 4.621 4.120 -0.289 -0.181 0.284 21 V C -0.780 175.160 176.094 -0.256 0.000 1.014 21 V CA -2.395 59.770 62.300 -0.226 0.000 0.826 21 V CB 2.590 34.285 31.823 -0.212 0.000 1.009 21 V HN 0.527 8.553 8.190 -0.154 0.072 0.431 22 A N 9.033 131.709 122.820 -0.239 0.000 2.592 22 A HA -0.239 4.227 4.320 -0.108 -0.211 0.250 22 A C -0.925 176.512 177.584 -0.246 0.000 1.017 22 A CA 1.428 53.367 52.037 -0.164 0.000 0.794 22 A CB -0.090 18.854 19.000 -0.094 0.000 0.917 22 A HN 0.445 8.446 8.150 -0.247 0.000 0.515 23 R N 5.097 125.399 120.500 -0.331 0.000 2.161 23 R HA -0.090 3.908 4.340 -0.570 0.000 0.213 23 R C -0.440 175.253 176.300 -1.013 0.000 1.055 23 R CA 1.314 56.959 56.100 -0.758 0.000 0.996 23 R CB 1.238 30.916 30.300 -1.037 0.000 0.901 23 R HN 0.807 8.776 8.270 -0.222 0.168 0.456 24 Y N -2.840 117.473 120.300 0.021 0.000 2.358 24 Y HA 0.072 4.633 4.550 0.019 0.000 0.324 24 Y C -2.015 173.997 175.900 0.187 0.000 1.123 24 Y CA -2.462 55.673 58.100 0.059 0.000 1.067 24 Y CB 2.312 40.763 38.460 -0.015 0.000 1.230 24 Y HN -0.734 7.527 8.280 -0.030 0.000 0.429 25 S N 0.916 116.767 115.700 0.251 0.000 2.784 25 S HA -0.309 4.369 4.470 0.175 -0.103 0.322 25 S C -1.504 173.280 174.600 0.307 0.000 1.234 25 S CA 0.999 59.325 58.200 0.210 0.000 1.064 25 S CB -0.442 62.832 63.200 0.123 0.000 0.787 25 S HN 0.169 8.596 8.310 0.194 0.000 0.506 26 Y N 7.565 127.962 120.300 0.161 0.000 2.536 26 Y HA 0.140 4.786 4.550 0.160 0.000 0.347 26 Y C -2.208 173.734 175.900 0.070 0.000 1.000 26 Y CA -1.136 57.044 58.100 0.134 0.000 1.051 26 Y CB 4.015 42.538 38.460 0.104 0.000 1.259 26 Y HN 0.842 9.162 8.280 0.336 0.162 0.468 27 N N 3.216 121.741 118.700 -0.292 0.000 2.549 27 N HA 0.352 5.196 4.740 0.173 0.000 0.290 27 N C -1.740 173.647 175.510 -0.205 0.000 1.122 27 N CA -1.819 51.194 53.050 -0.061 0.000 0.885 27 N CB 2.586 41.054 38.487 -0.032 0.000 1.455 27 N HN 0.150 7.936 8.380 -0.990 0.000 0.521 28 P HA 0.047 4.482 4.420 0.025 0.000 0.221 28 P C -0.650 176.605 177.300 -0.075 0.000 1.155 28 P CA 1.116 64.259 63.100 0.073 0.000 0.812 28 P CB 0.456 32.239 31.700 0.138 0.000 0.801 29 F N -3.233 116.714 119.950 -0.006 0.000 2.757 29 F HA 0.030 4.550 4.527 -0.013 0.000 0.292 29 F C -0.279 175.500 175.800 -0.035 0.000 1.204 29 F CA 0.358 58.350 58.000 -0.015 0.000 1.417 29 F CB -0.990 38.010 39.000 -0.001 0.000 1.001 29 F HN -0.212 8.283 8.300 0.325 0.000 0.508 30 D N -1.474 118.952 120.400 0.044 0.000 2.454 30 D HA 0.110 4.776 4.640 0.042 0.000 0.214 30 D C 0.268 176.549 176.300 -0.030 0.000 1.088 30 D CA 0.170 54.170 54.000 0.000 0.000 0.855 30 D CB 1.465 42.228 40.800 -0.061 0.000 1.025 30 D HN -0.376 7.866 8.370 -0.031 0.110 0.502 31 G N -0.825 107.941 108.800 -0.057 0.000 2.820 31 G HA2 0.425 4.360 3.960 -0.043 0.000 0.291 31 G HA3 0.425 4.342 3.960 -0.071 0.000 0.291 31 G C -2.108 172.760 174.900 -0.053 0.000 1.323 31 G CA -1.644 43.422 45.100 -0.057 0.000 1.055 31 G HN -0.819 7.425 8.290 -0.077 0.000 0.520 32 P HA -0.024 4.374 4.420 -0.036 0.000 0.245 32 P C -0.700 176.558 177.300 -0.071 0.000 1.212 32 P CA -0.176 62.898 63.100 -0.044 0.000 0.774 32 P CB 0.238 31.920 31.700 -0.029 0.000 0.999 33 N N 0.680 119.322 118.700 -0.097 0.000 2.142 33 N HA -0.287 4.396 4.740 -0.095 0.000 0.282 33 N C 0.692 176.103 175.510 -0.164 0.000 1.342 33 N CA 0.695 53.667 53.050 -0.129 0.000 0.831 33 N CB 0.290 38.676 38.487 -0.167 0.000 1.083 33 N HN -0.016 8.230 8.380 -0.091 0.080 0.492 34 E N -0.279 119.847 120.200 -0.122 0.000 2.482 34 E HA -0.112 4.176 4.350 -0.104 0.000 0.196 34 E C -0.107 176.408 176.600 -0.142 0.000 1.047 34 E CA 1.211 57.545 56.400 -0.110 0.000 0.869 34 E CB 0.076 29.736 29.700 -0.067 0.000 0.836 34 E HN 0.158 8.460 8.360 -0.097 0.000 0.520 35 N N -2.087 116.501 118.700 -0.186 0.000 2.703 35 N HA 0.434 5.070 4.740 -0.172 0.000 0.283 35 N C -1.960 173.379 175.510 -0.286 0.000 1.851 35 N CA -2.345 50.587 53.050 -0.196 0.000 0.826 35 N CB 1.168 39.569 38.487 -0.144 0.000 1.239 35 N HN -0.403 7.802 8.380 -0.187 0.063 0.495 36 P HA 0.008 4.179 4.420 -0.415 0.000 0.220 36 P C 0.613 177.650 177.300 -0.439 0.000 1.152 36 P CA 1.395 64.074 63.100 -0.701 0.000 0.812 36 P CB 0.467 31.250 31.700 -1.529 0.000 0.792 37 E N -1.455 118.568 120.200 -0.294 0.000 2.204 37 E HA -0.368 4.269 4.350 0.478 0.000 0.195 37 E C 1.142 177.774 176.600 0.054 0.000 0.990 37 E CA 2.488 58.992 56.400 0.173 0.000 0.821 37 E CB -1.601 28.250 29.700 0.252 0.000 0.750 37 E HN 0.179 8.289 8.360 -0.417 0.000 0.477 38 A N -1.775 121.012 122.820 -0.055 0.000 1.883 38 A HA -0.255 4.050 4.320 -0.025 0.000 0.217 38 A C 1.352 178.887 177.584 -0.082 0.000 1.186 38 A CA 2.337 54.330 52.037 -0.073 0.000 0.624 38 A CB -0.420 18.496 19.000 -0.141 0.000 0.822 38 A HN 0.110 8.063 8.150 -0.119 0.125 0.444 39 E N -3.559 116.568 120.200 -0.122 0.000 2.869 39 E HA 0.014 4.398 4.350 -0.155 -0.127 0.258 39 E C -0.393 176.217 176.600 0.017 0.000 1.354 39 E CA -0.595 55.738 56.400 -0.112 0.000 1.065 39 E CB 1.005 30.613 29.700 -0.154 0.000 1.215 39 E HN -0.731 7.542 8.360 -0.146 0.000 0.659 40 L N -2.360 118.880 121.223 0.027 0.000 2.401 40 L HA 0.434 4.846 4.340 0.120 0.000 0.266 40 L C -2.678 174.270 176.870 0.130 0.000 0.991 40 L CA -3.089 51.801 54.840 0.083 0.000 0.818 40 L CB 2.927 45.020 42.059 0.057 0.000 1.321 40 L HN -0.403 7.805 8.230 -0.037 0.000 0.413 41 P HA 0.063 4.792 4.420 0.324 -0.115 0.268 41 P C -1.231 176.162 177.300 0.156 0.000 1.485 41 P CA -0.713 62.515 63.100 0.212 0.000 1.102 41 P CB -1.368 30.430 31.700 0.163 0.000 1.501 42 L N 3.309 124.647 121.223 0.192 0.000 2.461 42 L HA 0.039 4.409 4.340 0.050 0.000 0.272 42 L C 0.376 177.321 176.870 0.124 0.000 1.197 42 L CA 0.227 55.140 54.840 0.121 0.000 0.836 42 L CB 0.337 42.467 42.059 0.119 0.000 1.105 42 L HN -0.486 7.917 8.230 0.289 0.000 0.477 43 T N 3.223 117.800 114.554 0.037 0.000 2.963 43 T HA 0.179 4.565 4.350 0.059 0.000 0.328 43 T C -1.045 173.623 174.700 -0.052 0.000 1.048 43 T CA -1.256 60.853 62.100 0.014 0.000 1.033 43 T CB 1.427 70.293 68.868 -0.004 0.000 1.010 43 T HN 0.347 8.578 8.240 -0.015 0.000 0.469 44 A N 7.180 129.989 122.820 -0.018 0.000 2.589 44 A HA -0.597 3.780 4.320 -0.136 -0.138 0.259 44 A C 0.941 178.436 177.584 -0.149 0.000 1.000 44 A CA 1.774 53.761 52.037 -0.084 0.000 0.847 44 A CB -0.849 18.141 19.000 -0.017 0.000 0.885 44 A HN 0.835 9.120 8.150 0.051 -0.104 0.508 45 G N 3.690 112.336 108.800 -0.257 0.000 2.397 45 G HA2 -0.397 3.355 3.960 -0.347 0.000 0.211 45 G HA3 -0.397 3.419 3.960 -0.240 0.000 0.211 45 G C -0.036 174.456 174.900 -0.680 0.000 1.077 45 G CA -0.333 44.554 45.100 -0.354 0.000 0.649 45 G HN 0.568 8.687 8.290 -0.285 0.000 0.511 46 K N 1.843 121.965 120.400 -0.464 0.000 2.344 46 K HA 0.027 4.080 4.320 -0.446 0.000 0.260 46 K C -1.114 175.078 176.600 -0.679 0.000 0.988 46 K CA 1.139 57.147 56.287 -0.464 0.000 0.909 46 K CB 1.021 33.416 32.500 -0.174 0.000 0.968 46 K HN 0.278 8.180 8.250 -0.278 0.181 0.505 47 Y N -5.641 114.569 120.300 -0.150 0.000 2.598 47 Y HA 0.787 5.392 4.550 -0.210 -0.182 0.340 47 Y C -0.733 174.955 175.900 -0.354 0.000 1.038 47 Y CA -1.489 56.467 58.100 -0.239 0.000 1.100 47 Y CB 3.088 41.398 38.460 -0.251 0.000 1.281 47 Y HN -0.215 8.072 8.280 0.011 0.000 0.488 48 L N -8.748 112.290 121.223 -0.307 0.000 2.568 48 L HA 0.564 4.558 4.340 -0.576 0.000 0.257 48 L C -2.177 174.353 176.870 -0.566 0.000 1.024 48 L CA -0.905 53.665 54.840 -0.449 0.000 0.854 48 L CB 3.500 45.438 42.059 -0.203 0.000 1.460 48 L HN 0.616 8.703 8.230 -0.239 0.000 0.409 49 Y N -1.613 118.600 120.300 -0.145 0.000 2.388 49 Y HA 0.639 5.246 4.550 -0.246 -0.205 0.328 49 Y C 0.181 175.825 175.900 -0.426 0.000 0.963 49 Y CA -1.517 56.399 58.100 -0.307 0.000 1.240 49 Y CB 0.759 38.981 38.460 -0.396 0.000 1.118 49 Y HN -0.213 7.880 8.280 -0.215 0.058 0.484 50 V N 4.872 124.667 119.914 -0.198 0.000 2.348 50 V HA 0.297 4.564 4.120 -0.062 -0.184 0.270 50 V C -1.575 174.445 176.094 -0.124 0.000 1.037 50 V CA -2.925 59.301 62.300 -0.124 0.000 0.872 50 V CB 1.264 33.015 31.823 -0.120 0.000 1.002 50 V HN 0.906 8.918 8.190 -0.139 0.095 0.464 51 Y N 8.975 129.304 120.300 0.049 0.000 2.309 51 Y HA 0.044 4.700 4.550 -0.032 -0.125 0.327 51 Y C 0.832 176.794 175.900 0.104 0.000 1.172 51 Y CA 0.901 59.008 58.100 0.011 0.000 1.280 51 Y CB 0.306 38.717 38.460 -0.082 0.000 1.234 51 Y HN -0.509 7.847 8.280 0.126 0.000 0.512 52 G N 5.783 114.731 108.800 0.247 0.000 2.514 52 G HA2 -0.489 3.594 3.960 0.205 0.000 0.265 52 G HA3 -0.489 3.620 3.960 0.249 0.000 0.265 52 G C -1.578 173.536 174.900 0.357 0.000 1.150 52 G CA 0.497 45.750 45.100 0.255 0.000 0.959 52 G HN 0.857 9.143 8.290 0.172 0.107 0.556 53 D N 0.001 120.611 120.400 0.350 0.000 2.895 53 D HA 0.131 5.090 4.640 0.533 0.000 0.320 53 D C -0.711 175.850 176.300 0.435 0.000 1.249 53 D CA -1.359 52.902 54.000 0.435 0.000 0.997 53 D CB 2.607 43.581 40.800 0.290 0.000 1.430 53 D HN -0.064 8.484 8.370 0.296 0.000 0.558 54 M N 0.452 120.262 119.600 0.350 0.000 2.199 54 M HA -0.394 4.051 4.480 -0.238 -0.108 0.346 54 M C -0.001 176.353 176.300 0.090 0.000 1.120 54 M CA 2.057 57.376 55.300 0.031 0.000 0.932 54 M CB 0.547 33.121 32.600 -0.043 0.000 1.724 54 M HN 0.314 8.842 8.290 0.397 0.000 0.465 55 D N 2.736 123.171 120.400 0.059 0.000 2.432 55 D HA 0.100 4.817 4.640 0.128 0.000 0.258 55 D C 0.864 177.208 176.300 0.073 0.000 1.146 55 D CA -0.900 53.164 54.000 0.106 0.000 1.015 55 D CB 2.328 43.216 40.800 0.146 0.000 1.107 55 D HN -0.287 8.164 8.370 -0.012 -0.088 0.529 56 E N -0.286 119.960 120.200 0.076 0.000 2.204 56 E HA -0.256 4.123 4.350 0.048 0.000 0.195 56 E C -0.173 176.462 176.600 0.059 0.000 0.990 56 E CA 2.651 59.086 56.400 0.057 0.000 0.821 56 E CB -0.183 29.547 29.700 0.050 0.000 0.750 56 E HN 0.454 8.865 8.360 0.084 0.000 0.477 57 D N -0.825 119.630 120.400 0.091 0.000 2.240 57 D HA 0.010 4.702 4.640 0.087 0.000 0.206 57 D C 0.729 177.101 176.300 0.120 0.000 0.963 57 D CA 0.449 54.525 54.000 0.127 0.000 0.863 57 D CB 0.585 41.499 40.800 0.190 0.000 0.973 57 D HN -0.534 8.052 8.370 0.108 -0.151 0.501 58 G N -1.439 107.408 108.800 0.079 0.000 2.245 58 G HA2 -0.333 3.607 3.960 -0.124 0.000 0.130 58 G HA3 -0.333 3.547 3.960 -0.134 0.000 0.130 58 G C -2.054 172.670 174.900 -0.294 0.000 1.040 58 G CA -0.191 44.847 45.100 -0.103 0.000 0.713 58 G HN -0.130 8.114 8.290 0.103 0.108 0.488 59 F N -3.008 116.834 119.950 -0.181 0.000 2.631 59 F HA 0.353 4.779 4.527 -0.280 -0.067 0.328 59 F C -1.933 173.766 175.800 -0.169 0.000 1.067 59 F CA -1.932 55.947 58.000 -0.201 0.000 0.969 59 F CB 4.506 43.448 39.000 -0.095 0.000 1.332 59 F HN -0.900 7.495 8.300 0.158 0.000 0.490 60 Y N -1.480 118.945 120.300 0.209 0.000 2.335 60 Y HA 0.218 4.860 4.550 0.153 0.000 0.338 60 Y C 0.358 176.340 175.900 0.137 0.000 0.977 60 Y CA -2.260 55.922 58.100 0.137 0.000 1.114 60 Y CB 1.723 40.208 38.460 0.041 0.000 1.182 60 Y HN 1.052 9.409 8.280 0.286 0.095 0.463 61 E N 5.933 126.335 120.200 0.337 0.000 2.676 61 E HA -0.036 4.636 4.350 0.213 -0.194 0.318 61 E C 0.261 176.972 176.600 0.184 0.000 1.514 61 E CA -0.706 55.841 56.400 0.244 0.000 1.667 61 E CB -1.426 28.432 29.700 0.262 0.000 1.336 61 E HN 0.619 9.209 8.360 0.384 0.000 0.492 62 G N 0.082 108.964 108.800 0.136 0.000 2.432 62 G HA2 -0.177 3.893 3.960 -0.022 0.000 0.239 62 G HA3 -0.177 3.791 3.960 0.013 0.000 0.239 62 G C -2.244 172.695 174.900 0.064 0.000 1.291 62 G CA -0.074 45.050 45.100 0.040 0.000 0.863 62 G HN 0.227 8.540 8.290 0.170 0.078 0.560 63 E N 5.510 125.740 120.200 0.049 0.000 2.121 63 E HA 0.535 5.176 4.350 0.136 -0.209 0.255 63 E C 0.183 176.842 176.600 0.098 0.000 0.906 63 E CA -2.050 54.432 56.400 0.136 0.000 0.745 63 E CB 1.726 31.589 29.700 0.271 0.000 1.155 63 E HN 0.192 8.490 8.360 -0.014 0.054 0.424 64 L N 5.922 127.181 121.223 0.061 0.000 2.558 64 L HA -0.277 4.044 4.340 -0.031 0.000 0.301 64 L C 1.282 178.193 176.870 0.069 0.000 1.267 64 L CA 1.524 56.380 54.840 0.028 0.000 0.854 64 L CB 0.339 42.425 42.059 0.044 0.000 1.103 64 L HN 0.937 9.140 8.230 0.070 0.069 0.522 65 L N 0.060 121.303 121.223 0.033 0.000 2.353 65 L HA -0.272 4.191 4.340 0.205 0.000 0.220 65 L C 0.667 177.602 176.870 0.109 0.000 1.133 65 L CA 2.295 57.196 54.840 0.102 0.000 0.798 65 L CB -0.368 41.732 42.059 0.068 0.000 0.922 65 L HN 0.945 9.169 8.230 -0.009 0.000 0.445 66 D N -3.914 116.533 120.400 0.079 0.000 2.347 66 D HA -0.036 4.643 4.640 0.065 0.000 0.213 66 D C 0.601 176.948 176.300 0.078 0.000 0.985 66 D CA 0.608 54.649 54.000 0.068 0.000 0.879 66 D CB 0.234 41.065 40.800 0.050 0.000 0.919 66 D HN -0.441 7.921 8.370 0.065 0.046 0.526 67 G N -0.870 107.991 108.800 0.102 0.000 2.184 67 G HA2 -0.329 3.713 3.960 0.137 0.000 0.206 67 G HA3 -0.329 3.686 3.960 0.091 0.000 0.206 67 G C -1.318 173.647 174.900 0.107 0.000 0.995 67 G CA -0.237 44.929 45.100 0.110 0.000 0.651 67 G HN -0.179 7.977 8.290 0.114 0.203 0.511 68 Q N -0.425 119.432 119.800 0.094 0.000 2.255 68 Q HA -0.157 4.238 4.340 0.091 0.000 0.280 68 Q C -1.042 175.024 176.000 0.111 0.000 1.068 68 Q CA 0.617 56.476 55.803 0.093 0.000 0.911 68 Q CB 0.472 29.258 28.738 0.080 0.000 1.157 68 Q HN 0.035 8.302 8.270 0.084 0.053 0.380 69 R N 3.847 124.421 120.500 0.123 0.000 2.343 69 R HA 0.386 4.960 4.340 0.140 -0.150 0.320 69 R C -0.731 175.651 176.300 0.136 0.000 0.956 69 R CA -0.999 55.187 56.100 0.142 0.000 0.836 69 R CB 2.082 32.484 30.300 0.169 0.000 1.151 69 R HN 0.141 8.483 8.270 0.120 0.000 0.450 70 G N 1.593 110.466 108.800 0.122 0.000 2.548 70 G HA2 0.396 4.418 3.960 0.092 0.000 0.301 70 G HA3 0.396 4.593 3.960 0.066 -0.197 0.301 70 G C -2.439 172.506 174.900 0.076 0.000 1.349 70 G CA -0.109 45.044 45.100 0.088 0.000 0.792 70 G HN -0.062 8.302 8.290 0.123 0.000 0.481 71 L N -1.571 119.651 121.223 -0.001 0.000 2.472 71 L HA -0.073 4.440 4.340 0.121 -0.100 0.260 71 L C -1.198 175.727 176.870 0.092 0.000 1.209 71 L CA 0.629 55.472 54.840 0.005 0.000 0.817 71 L CB 0.828 42.683 42.059 -0.341 0.000 1.106 71 L HN 0.696 8.805 8.230 -0.065 0.082 0.479 72 V N -3.755 116.355 119.914 0.327 0.000 2.789 72 V HA 0.281 4.439 4.120 0.062 0.000 0.300 72 V C -2.414 173.802 176.094 0.203 0.000 1.184 72 V CA -3.402 59.027 62.300 0.215 0.000 0.930 72 V CB 3.079 34.976 31.823 0.124 0.000 1.041 72 V HN -0.006 8.571 8.190 0.494 -0.091 0.430 73 P HA 0.385 4.388 4.420 -0.696 0.000 0.281 73 P C 0.587 177.860 177.300 -0.045 0.000 1.252 73 P CA -0.665 62.227 63.100 -0.346 0.000 0.778 73 P CB 0.754 32.187 31.700 -0.444 0.000 0.895 74 S N 2.670 118.299 115.700 -0.118 0.000 2.555 74 S HA -0.308 4.274 4.470 0.188 0.000 0.230 74 S C -0.035 174.617 174.600 0.087 0.000 0.978 74 S CA 2.002 60.243 58.200 0.068 0.000 0.934 74 S CB -0.342 62.891 63.200 0.055 0.000 0.766 74 S HN 0.505 8.602 8.310 -0.355 0.000 0.533 75 N N -2.453 116.338 118.700 0.151 0.000 2.336 75 N HA -0.066 4.716 4.740 0.070 0.000 0.189 75 N C -0.155 175.428 175.510 0.121 0.000 1.113 75 N CA 1.318 54.462 53.050 0.156 0.000 0.858 75 N CB 0.160 38.757 38.487 0.183 0.000 0.970 75 N HN -0.055 8.346 8.380 0.152 0.071 0.471 76 F N -4.491 115.469 119.950 0.017 0.000 2.781 76 F HA 0.141 4.791 4.527 0.205 0.000 0.322 76 F C -1.489 174.253 175.800 -0.097 0.000 1.108 76 F CA -1.275 56.757 58.000 0.053 0.000 1.179 76 F CB 1.206 40.235 39.000 0.048 0.000 1.072 76 F HN -0.309 8.048 8.300 0.400 0.183 0.545 77 V N -6.504 113.421 119.914 0.019 0.000 2.735 77 V HA 0.315 4.461 4.120 -0.143 -0.112 0.310 77 V C -2.103 173.875 176.094 -0.194 0.000 1.061 77 V CA -2.424 59.799 62.300 -0.128 0.000 0.913 77 V CB 3.659 35.386 31.823 -0.160 0.000 1.005 77 V HN -1.048 7.063 8.190 0.051 0.110 0.428 78 D N 3.971 124.241 120.400 -0.217 0.000 2.462 78 D HA 0.252 4.836 4.640 -0.093 0.000 0.245 78 D C -0.786 175.453 176.300 -0.101 0.000 1.122 78 D CA -1.261 52.657 54.000 -0.137 0.000 0.864 78 D CB 2.591 43.323 40.800 -0.113 0.000 1.098 78 D HN -0.137 8.051 8.370 -0.218 0.051 0.541 79 F N 5.094 125.017 119.950 -0.044 0.000 2.464 79 F HA -0.252 4.381 4.527 -0.058 -0.141 0.322 79 F C 0.354 176.146 175.800 -0.013 0.000 1.244 79 F CA 1.142 59.113 58.000 -0.048 0.000 0.954 79 F CB -0.981 37.975 39.000 -0.073 0.000 1.202 79 F HN 0.470 8.794 8.300 0.039 0.000 0.616 80 V N 3.333 123.331 119.914 0.141 0.000 3.376 80 V HA -0.101 4.085 4.120 0.110 0.000 0.303 80 V C -0.964 175.198 176.094 0.113 0.000 1.100 80 V CA -0.783 61.594 62.300 0.129 0.000 1.126 80 V CB 1.639 33.576 31.823 0.189 0.000 1.085 80 V HN -0.181 8.067 8.190 0.091 -0.004 0.480 81 Q N 3.294 123.137 119.800 0.072 0.000 2.331 81 Q HA 0.160 4.532 4.340 0.054 0.000 0.272 81 Q C -0.503 175.505 176.000 0.014 0.000 1.062 81 Q CA -0.967 54.863 55.803 0.045 0.000 0.806 81 Q CB 2.510 31.271 28.738 0.040 0.000 1.312 81 Q HN -0.131 8.180 8.270 0.068 0.000 0.431 82 D N 2.477 122.877 120.400 -0.000 0.000 2.077 82 D HA -0.138 4.476 4.640 -0.044 0.000 0.193 82 D C -0.090 176.203 176.300 -0.011 0.000 0.989 82 D CA 2.101 56.088 54.000 -0.021 0.000 0.831 82 D CB 0.505 41.292 40.800 -0.022 0.000 0.979 82 D HN 0.341 8.717 8.370 0.009 0.000 0.449 83 N N -1.150 117.547 118.700 -0.005 0.000 2.685 83 N HA 0.053 4.792 4.740 -0.002 0.000 0.252 83 N C -1.011 174.499 175.510 0.000 0.000 1.261 83 N CA -0.625 52.423 53.050 -0.003 0.000 0.768 83 N CB 0.337 38.820 38.487 -0.006 0.000 1.304 83 N HN -0.389 7.989 8.380 -0.002 0.000 0.536 84 E N 1.486 121.688 120.200 0.004 0.000 2.045 84 E HA -0.348 4.005 4.350 0.004 0.000 0.212 84 E C 0.243 176.843 176.600 -0.000 0.000 1.039 84 E CA 2.126 58.528 56.400 0.003 0.000 0.860 84 E CB 0.104 29.806 29.700 0.004 0.000 0.776 84 E HN 0.410 8.773 8.360 0.006 0.000 0.467 85 S N -1.228 114.472 115.700 -0.000 0.000 3.106 85 S HA -0.218 4.251 4.470 -0.002 0.000 0.363 85 S C 0.358 174.956 174.600 -0.002 0.000 1.191 85 S CA 1.455 59.654 58.200 -0.001 0.000 1.191 85 S CB -0.033 63.166 63.200 -0.001 0.000 0.884 85 S HN -0.096 8.214 8.310 0.001 0.000 0.526 86 R N 4.543 125.041 120.500 -0.003 0.000 2.977 86 R HA 0.038 4.376 4.340 -0.004 0.000 0.161 86 R C -0.290 176.008 176.300 -0.004 0.000 0.805 86 R CA 0.237 56.335 56.100 -0.004 0.000 1.044 86 R CB 0.572 30.869 30.300 -0.004 0.000 1.433 86 R HN 0.131 8.400 8.270 -0.003 0.000 0.570 87 L N -1.090 120.131 121.223 -0.004 0.000 2.376 87 L HA 0.405 4.743 4.340 -0.003 0.000 0.267 87 L C 0.010 176.878 176.870 -0.003 0.000 1.035 87 L CA -0.771 54.067 54.840 -0.004 0.000 0.800 87 L CB 0.899 42.956 42.059 -0.004 0.000 1.290 87 L HN -0.279 7.949 8.230 -0.004 0.000 0.462 88 A N -0.917 121.901 122.820 -0.003 0.000 2.238 88 A HA -0.022 4.296 4.320 -0.002 0.000 0.208 88 A C -0.755 176.827 177.584 -0.003 0.000 1.177 88 A CA 0.368 52.404 52.037 -0.003 0.000 0.804 88 A CB -0.124 18.874 19.000 -0.002 0.000 0.823 88 A HN 0.157 8.305 8.150 -0.003 0.000 0.482 89 S N -4.225 111.473 115.700 -0.003 0.000 3.215 89 S HA -0.155 4.312 4.470 -0.004 0.000 0.857 89 S C -0.291 174.307 174.600 -0.003 0.000 1.076 89 S CA 0.467 58.665 58.200 -0.004 0.000 1.173 89 S CB 0.560 63.758 63.200 -0.003 0.000 0.827 89 S HN -0.551 7.686 8.310 -0.003 0.071 0.258 90 T N 3.507 118.059 114.554 -0.003 0.000 3.019 90 T HA 0.112 4.461 4.350 -0.003 0.000 0.247 90 T C 0.053 174.751 174.700 -0.003 0.000 0.992 90 T CA 0.578 62.676 62.100 -0.003 0.000 1.036 90 T CB 0.106 68.972 68.868 -0.003 0.000 1.063 90 T HN -0.099 8.139 8.240 -0.004 0.000 0.476 91 S N 0.433 116.130 115.700 -0.004 0.000 2.621 91 S HA 0.354 4.822 4.470 -0.003 0.000 0.302 91 S C -0.270 174.328 174.600 -0.004 0.000 1.093 91 S CA -0.669 57.529 58.200 -0.004 0.000 1.017 91 S CB 1.741 64.939 63.200 -0.005 0.000 1.077 91 S HN -0.247 8.060 8.310 -0.004 0.000 0.517 92 G N 2.067 110.865 108.800 -0.004 0.000 2.601 92 G HA2 0.402 4.360 3.960 -0.004 0.000 0.317 92 G HA3 0.402 4.360 3.960 -0.003 0.000 0.317 92 G C -2.338 172.559 174.900 -0.005 0.000 1.246 92 G CA -1.273 43.824 45.100 -0.004 0.000 1.012 92 G HN 0.212 8.500 8.290 -0.004 0.000 0.494 93 P HA 0.169 4.585 4.420 -0.006 0.000 0.279 93 P C -1.631 175.666 177.300 -0.004 0.000 1.282 93 P CA -0.385 62.712 63.100 -0.005 0.000 0.788 93 P CB 0.946 32.643 31.700 -0.005 0.000 1.139 94 S N -0.093 115.605 115.700 -0.004 0.000 2.648 94 S HA 0.123 4.591 4.470 -0.003 0.000 0.305 94 S C -0.476 174.123 174.600 -0.003 0.000 1.094 94 S CA -0.894 57.304 58.200 -0.004 0.000 0.983 94 S CB 1.704 64.902 63.200 -0.004 0.000 1.101 94 S HN -0.328 7.979 8.310 -0.005 0.000 0.514 95 S N 1.103 116.802 115.700 -0.002 0.000 2.564 95 S HA 0.089 4.558 4.470 -0.002 0.000 0.278 95 S C 0.090 174.689 174.600 -0.002 0.000 1.333 95 S CA 0.521 58.720 58.200 -0.002 0.000 1.048 95 S CB 0.232 63.431 63.200 -0.001 0.000 0.900 95 S HN 0.259 8.568 8.310 -0.002 0.000 0.505 96 G N 0.000 108.799 108.800 -0.001 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 96 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 96 G HN 0.000 8.289 8.290 -0.001 0.000 0.925