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 2ecn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRVK QLTDEEECCI CMDGRADLIL PCAHSFCQKC IDKWSDRHRN DATA SEQUENCE CPICRLQMTG ANESSGPSSG 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 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.900 174.900 -0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2 S N 1.912 117.612 115.700 -0.000 0.000 2.519 2 S HA 0.313 4.783 4.470 -0.000 0.000 0.245 2 S C -1.041 173.559 174.600 -0.000 0.000 1.152 2 S CA -0.078 58.122 58.200 -0.000 0.000 1.175 2 S CB 0.156 63.355 63.200 -0.000 0.000 0.829 2 S HN -0.019 8.291 8.310 -0.000 0.000 0.472 3 S N 0.306 116.006 115.700 -0.000 0.000 2.618 3 S HA 0.237 4.707 4.470 0.000 0.000 0.277 3 S C -0.927 173.673 174.600 0.000 0.000 1.138 3 S CA -0.762 57.438 58.200 0.000 0.000 0.844 3 S CB 1.701 64.901 63.200 0.000 0.000 1.127 3 S HN -0.489 7.731 8.310 -0.000 0.091 0.474 4 G N 0.009 108.809 108.800 0.000 0.000 2.462 4 G HA2 0.122 4.082 3.960 0.000 0.000 0.424 4 G HA3 0.122 4.082 3.960 0.000 0.000 0.424 4 G C -0.760 174.140 174.900 0.000 0.000 1.573 4 G CA -0.493 44.607 45.100 0.000 0.000 0.913 4 G HN -0.101 8.189 8.290 0.000 0.000 0.672 5 S N 2.015 117.715 115.700 0.000 0.000 2.356 5 S HA 0.026 4.496 4.470 0.000 0.000 0.219 5 S C 0.383 174.983 174.600 0.000 0.000 1.036 5 S CA 0.582 58.783 58.200 0.000 0.000 0.965 5 S CB 0.645 63.845 63.200 0.000 0.000 0.864 5 S HN 0.077 8.387 8.310 0.000 0.000 0.471 6 S N 1.869 117.569 115.700 0.000 0.000 2.565 6 S HA 0.118 4.588 4.470 0.000 0.000 0.290 6 S C -1.061 173.539 174.600 -0.000 0.000 1.150 6 S CA -0.099 58.101 58.200 0.000 0.000 1.058 6 S CB 0.657 63.857 63.200 0.000 0.000 1.032 6 S HN -0.496 7.815 8.310 0.000 0.000 0.510 7 G N 0.862 109.662 108.800 -0.000 0.000 2.587 7 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 7 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 7 G C -0.702 174.198 174.900 -0.000 0.000 1.124 7 G CA -0.464 44.636 45.100 -0.000 0.000 0.858 7 G HN 0.044 8.334 8.290 -0.000 0.000 0.523 8 R N -0.967 119.533 120.500 -0.000 0.000 2.939 8 R HA 0.536 4.876 4.340 -0.000 0.000 0.254 8 R C -0.384 175.916 176.300 -0.001 0.000 1.123 8 R CA -1.407 54.693 56.100 -0.000 0.000 1.020 8 R CB 1.731 32.031 30.300 -0.000 0.000 1.206 8 R HN -0.046 8.223 8.270 -0.000 0.000 0.491 9 V N 2.270 122.183 119.914 -0.001 0.000 2.644 9 V HA -0.144 3.975 4.120 -0.001 0.000 0.305 9 V C -0.622 175.471 176.094 -0.001 0.000 1.053 9 V CA 0.865 63.165 62.300 -0.001 0.000 1.186 9 V CB 0.337 32.160 31.823 -0.001 0.000 0.895 9 V HN -0.045 8.145 8.190 -0.001 0.000 0.490 10 K N 6.869 127.269 120.400 -0.001 0.000 2.450 10 K HA 0.302 4.622 4.320 -0.001 0.000 0.257 10 K C -1.069 175.530 176.600 -0.001 0.000 0.953 10 K CA -0.843 55.443 56.287 -0.001 0.000 0.844 10 K CB 0.716 33.215 32.500 -0.001 0.000 1.103 10 K HN -0.019 8.231 8.250 -0.001 0.000 0.429 11 Q N 3.984 123.783 119.800 -0.001 0.000 2.369 11 Q HA -0.084 4.255 4.340 -0.001 0.000 0.295 11 Q C 0.311 176.310 176.000 -0.002 0.000 1.075 11 Q CA 0.544 56.346 55.803 -0.001 0.000 0.941 11 Q CB 0.538 29.275 28.738 -0.001 0.000 1.260 11 Q HN 0.361 8.630 8.270 -0.001 0.000 0.417 12 L N -0.240 120.982 121.223 -0.002 0.000 2.912 12 L HA 0.380 4.718 4.340 -0.003 0.000 0.240 12 L C -0.342 176.526 176.870 -0.003 0.000 1.262 12 L CA -0.752 54.086 54.840 -0.003 0.000 1.058 12 L CB -1.229 40.828 42.059 -0.003 0.000 1.383 12 L HN 0.313 8.542 8.230 -0.002 0.000 0.512 13 T N 0.098 114.651 114.554 -0.002 0.000 2.624 13 T HA -0.287 4.062 4.350 -0.001 0.000 0.268 13 T C 0.872 175.571 174.700 -0.002 0.000 1.041 13 T CA 2.240 64.339 62.100 -0.002 0.000 1.159 13 T CB -0.231 68.636 68.868 -0.001 0.000 0.863 13 T HN -0.360 7.787 8.240 -0.002 0.092 0.434 14 D N -0.276 120.123 120.400 -0.002 0.000 2.478 14 D HA -0.144 4.495 4.640 -0.002 0.000 0.234 14 D C 0.117 176.415 176.300 -0.004 0.000 1.154 14 D CA 1.466 55.465 54.000 -0.003 0.000 0.874 14 D CB 0.813 41.611 40.800 -0.004 0.000 1.198 14 D HN -0.024 8.345 8.370 -0.002 0.000 0.455 15 E N 2.325 122.522 120.200 -0.005 0.000 2.564 15 E HA 0.073 4.419 4.350 -0.007 0.000 0.203 15 E C -0.201 176.393 176.600 -0.009 0.000 0.867 15 E CA 0.416 56.812 56.400 -0.006 0.000 1.250 15 E CB 1.858 31.555 29.700 -0.005 0.000 1.215 15 E HN 0.323 8.680 8.360 -0.004 0.000 0.566 16 E N -1.656 118.539 120.200 -0.009 0.000 2.416 16 E HA 0.368 4.708 4.350 -0.017 0.000 0.273 16 E C -2.288 174.303 176.600 -0.015 0.000 0.935 16 E CA -1.137 55.255 56.400 -0.013 0.000 0.784 16 E CB 3.602 33.295 29.700 -0.010 0.000 1.301 16 E HN -0.290 8.118 8.360 -0.006 -0.052 0.454 17 E N -2.781 117.404 120.200 -0.025 0.000 2.380 17 E HA 0.152 4.445 4.350 -0.017 0.047 0.281 17 E C -1.556 175.011 176.600 -0.055 0.000 0.999 17 E CA -1.349 55.035 56.400 -0.028 0.000 0.800 17 E CB 2.385 32.072 29.700 -0.022 0.000 1.228 17 E HN 0.142 8.482 8.360 -0.033 0.000 0.436 18 C N 1.204 120.472 119.300 -0.053 0.000 2.740 18 C HA -0.264 4.110 4.460 -0.143 0.000 0.399 18 C C 1.456 176.357 174.990 -0.149 0.000 1.257 18 C CA 1.448 60.405 59.018 -0.103 0.000 1.844 18 C CB -0.291 27.423 27.740 -0.043 0.000 2.682 18 C HN 0.502 8.628 8.230 -0.027 0.088 0.661 19 C N 4.436 123.570 119.300 -0.277 0.000 2.609 19 C HA -0.021 4.345 4.460 -0.157 0.000 0.305 19 C C 1.182 176.069 174.990 -0.171 0.000 1.319 19 C CA 2.682 61.551 59.018 -0.247 0.000 1.793 19 C CB 0.519 28.032 27.740 -0.378 0.000 2.260 19 C HN 0.316 8.292 8.230 -0.424 0.000 0.535 20 I N 1.707 122.180 120.570 -0.161 0.000 2.094 20 I HA -0.395 3.761 4.170 -0.024 0.000 0.234 20 I C 1.221 177.343 176.117 0.009 0.000 1.063 20 I CA 3.028 64.313 61.300 -0.025 0.000 1.328 20 I CB 0.180 38.234 38.000 0.091 0.000 1.058 20 I HN -0.050 8.014 8.210 -0.243 0.000 0.400 21 C N -3.597 115.716 119.300 0.022 0.000 2.519 21 C HA -0.101 4.377 4.460 0.030 0.000 0.281 21 C C 0.456 175.448 174.990 0.002 0.000 1.331 21 C CA -1.026 58.007 59.018 0.025 0.000 1.725 21 C CB 1.111 28.876 27.740 0.042 0.000 2.079 21 C HN -0.200 8.047 8.230 0.027 0.000 0.496 22 M N 1.034 120.626 119.600 -0.014 0.000 2.347 22 M HA -0.360 4.254 4.480 -0.032 -0.152 0.198 22 M C -0.758 175.538 176.300 -0.007 0.000 0.549 22 M CA 0.760 56.047 55.300 -0.021 0.000 0.481 22 M CB -1.478 31.107 32.600 -0.025 0.000 1.393 22 M HN -0.355 7.924 8.290 -0.019 0.000 0.905 23 D N -0.207 120.194 120.400 0.001 0.000 2.077 23 D HA -0.185 4.460 4.640 0.007 0.000 0.193 23 D C 0.323 176.624 176.300 0.002 0.000 0.989 23 D CA 2.577 56.580 54.000 0.006 0.000 0.831 23 D CB 0.789 41.597 40.800 0.013 0.000 0.979 23 D HN -0.119 8.253 8.370 0.004 0.000 0.449 24 G N -2.982 105.819 108.800 0.001 0.000 3.851 24 G HA2 0.069 4.027 3.960 -0.002 0.000 0.194 24 G HA3 0.069 4.030 3.960 0.002 0.000 0.194 24 G C -1.784 173.115 174.900 -0.001 0.000 1.402 24 G CA 0.036 45.136 45.100 -0.000 0.000 0.901 24 G HN 0.177 8.468 8.290 0.003 0.000 0.685 25 R N -1.305 119.197 120.500 0.003 0.000 2.888 25 R HA 0.697 5.245 4.340 -0.000 -0.208 0.266 25 R C -1.340 174.964 176.300 0.006 0.000 1.020 25 R CA -1.978 54.125 56.100 0.004 0.000 0.963 25 R CB 3.883 34.187 30.300 0.008 0.000 1.197 25 R HN -0.467 7.807 8.270 0.006 0.000 0.481 26 A N -0.448 122.376 122.820 0.008 0.000 2.331 26 A HA 0.229 4.561 4.320 0.020 0.000 0.320 26 A C -1.624 175.980 177.584 0.033 0.000 1.138 26 A CA -1.133 50.914 52.037 0.016 0.000 0.790 26 A CB 1.650 20.650 19.000 0.001 0.000 1.206 26 A HN 0.316 8.470 8.150 0.006 0.000 0.470 27 D N 0.938 121.370 120.400 0.052 0.000 2.149 27 D HA -0.111 4.552 4.640 0.039 0.000 0.201 27 D C 0.124 176.457 176.300 0.055 0.000 0.972 27 D CA 2.299 56.330 54.000 0.052 0.000 0.835 27 D CB 0.732 41.570 40.800 0.062 0.000 0.966 27 D HN 0.322 8.730 8.370 0.064 0.000 0.476 28 L N -9.086 112.185 121.223 0.080 0.000 2.630 28 L HA 0.413 4.786 4.340 0.054 0.000 0.258 28 L C -2.607 174.327 176.870 0.107 0.000 1.072 28 L CA -0.518 54.370 54.840 0.081 0.000 0.885 28 L CB 2.688 44.794 42.059 0.079 0.000 1.502 28 L HN -0.835 7.455 8.230 0.101 0.000 0.406 29 I N -1.872 118.753 120.570 0.092 0.000 2.686 29 I HA 0.215 4.566 4.170 0.126 -0.105 0.295 29 I C -1.163 175.014 176.117 0.100 0.000 1.114 29 I CA -1.056 60.301 61.300 0.094 0.000 1.038 29 I CB 3.308 41.333 38.000 0.041 0.000 1.238 29 I HN -0.023 8.228 8.210 0.069 0.000 0.420 30 L N 4.315 125.620 121.223 0.136 0.000 2.352 30 L HA 0.581 4.966 4.340 0.075 0.000 0.269 30 L C -0.587 176.304 176.870 0.035 0.000 1.034 30 L CA -3.055 51.849 54.840 0.106 0.000 0.806 30 L CB 1.253 43.430 42.059 0.197 0.000 1.244 30 L HN 0.367 8.585 8.230 0.166 0.112 0.447 31 P HA -0.028 4.382 4.420 -0.017 0.000 0.239 31 P C -1.009 176.264 177.300 -0.046 0.000 1.184 31 P CA 1.513 64.605 63.100 -0.015 0.000 0.760 31 P CB -0.564 31.130 31.700 -0.009 0.000 0.884 32 C N -5.871 113.387 119.300 -0.071 0.000 2.881 32 C HA 0.392 4.770 4.460 -0.138 0.000 0.290 32 C C 0.463 175.218 174.990 -0.392 0.000 1.362 32 C CA -3.659 55.252 59.018 -0.178 0.000 1.757 32 C CB -1.008 26.655 27.740 -0.128 0.000 2.265 32 C HN -0.546 7.554 8.230 -0.027 0.113 0.600 33 A N 1.011 123.688 122.820 -0.239 0.000 2.914 33 A HA -0.305 3.944 4.320 -0.117 0.000 0.280 33 A C -2.308 175.121 177.584 -0.257 0.000 1.447 33 A CA 0.972 52.871 52.037 -0.229 0.000 0.759 33 A CB -2.189 16.675 19.000 -0.226 0.000 1.034 33 A HN -0.358 7.640 8.150 -0.128 0.075 0.529 34 H N -2.612 116.451 119.070 -0.012 0.000 2.924 34 H HA 0.316 4.742 4.556 -0.216 0.000 0.333 34 H C -1.183 174.077 175.328 -0.112 0.000 0.979 34 H CA -1.934 54.059 56.048 -0.091 0.000 1.326 34 H CB 2.522 32.339 29.762 0.092 0.000 1.600 34 H HN -0.697 7.591 8.280 0.013 0.000 0.520 35 S N 2.902 118.414 115.700 -0.315 0.000 2.621 35 S HA 0.523 5.151 4.470 0.125 -0.083 0.302 35 S C -1.350 172.823 174.600 -0.711 0.000 1.093 35 S CA -1.572 56.494 58.200 -0.222 0.000 1.017 35 S CB 2.481 65.620 63.200 -0.102 0.000 1.077 35 S HN -0.173 7.919 8.310 -0.363 0.000 0.517 36 F N -2.807 117.140 119.950 -0.005 0.000 2.604 36 F HA 0.422 4.944 4.527 -0.009 0.000 0.316 36 F C 0.076 175.879 175.800 0.005 0.000 1.136 36 F CA -1.269 56.724 58.000 -0.013 0.000 0.989 36 F CB 3.640 42.611 39.000 -0.047 0.000 1.258 36 F HN -0.393 8.077 8.300 0.283 0.000 0.451 37 C N 1.730 121.126 119.300 0.159 0.000 2.563 37 C HA 0.188 4.792 4.460 0.092 -0.089 0.358 37 C C 1.357 176.419 174.990 0.119 0.000 1.336 37 C CA -1.489 57.595 59.018 0.109 0.000 2.454 37 C CB 1.991 29.774 27.740 0.072 0.000 2.448 37 C HN 0.235 8.545 8.230 0.133 0.000 0.670 38 Q N 1.199 121.050 119.800 0.085 0.000 2.061 38 Q HA -0.394 3.991 4.340 0.075 0.000 0.204 38 Q C 1.754 177.806 176.000 0.086 0.000 0.984 38 Q CA 3.835 59.683 55.803 0.075 0.000 0.846 38 Q CB -0.330 28.439 28.738 0.053 0.000 0.902 38 Q HN 0.520 8.831 8.270 0.069 0.000 0.421 39 K N -0.378 120.071 120.400 0.082 0.000 2.000 39 K HA -0.335 4.025 4.320 0.067 0.000 0.218 39 K C 2.061 178.735 176.600 0.123 0.000 1.053 39 K CA 3.119 59.456 56.287 0.083 0.000 0.946 39 K CB -1.052 31.491 32.500 0.071 0.000 0.723 39 K HN -0.032 8.261 8.250 0.072 0.000 0.446 40 C N -0.699 118.701 119.300 0.167 0.000 2.418 40 C HA -0.242 4.384 4.460 0.276 0.000 0.280 40 C C 2.186 177.368 174.990 0.319 0.000 1.223 40 C CA 3.827 63.010 59.018 0.275 0.000 1.736 40 C CB -1.380 26.544 27.740 0.306 0.000 2.056 40 C HN -0.725 7.593 8.230 0.147 0.000 0.459 41 I N -0.609 120.096 120.570 0.225 0.000 2.147 41 I HA -0.647 3.570 4.170 0.079 0.000 0.245 41 I C 1.704 177.914 176.117 0.155 0.000 1.059 41 I CA 3.662 65.045 61.300 0.138 0.000 1.320 41 I CB -0.391 37.653 38.000 0.073 0.000 1.021 41 I HN -0.042 8.297 8.210 0.216 0.000 0.415 42 D N -2.016 118.461 120.400 0.129 0.000 2.117 42 D HA -0.304 4.385 4.640 0.082 0.000 0.198 42 D C 1.514 177.878 176.300 0.107 0.000 0.982 42 D CA 2.800 56.858 54.000 0.097 0.000 0.828 42 D CB -0.105 40.736 40.800 0.068 0.000 0.967 42 D HN 0.098 8.431 8.370 0.123 0.111 0.464 43 K N -0.589 119.887 120.400 0.127 0.000 2.020 43 K HA -0.230 4.097 4.320 0.012 0.000 0.212 43 K C 1.214 177.831 176.600 0.027 0.000 1.050 43 K CA 1.618 57.937 56.287 0.054 0.000 0.929 43 K CB -0.074 32.449 32.500 0.037 0.000 0.714 43 K HN -0.463 7.788 8.250 0.153 0.091 0.443 44 W N -0.003 121.301 121.300 0.007 0.000 2.745 44 W HA -0.045 4.615 4.660 0.000 0.000 0.370 44 W C 0.029 176.544 176.519 -0.008 0.000 1.274 44 W CA 0.966 58.309 57.345 -0.003 0.000 1.502 44 W CB -1.520 27.931 29.460 -0.016 0.000 1.589 44 W HN -0.283 8.191 8.180 0.490 0.000 0.482 45 S N 2.262 118.032 115.700 0.117 0.000 2.393 45 S HA -0.425 4.084 4.470 0.064 0.000 0.235 45 S C 0.350 175.019 174.600 0.115 0.000 1.061 45 S CA 3.560 61.810 58.200 0.083 0.000 1.129 45 S CB 0.112 63.334 63.200 0.036 0.000 1.011 45 S HN -0.239 8.084 8.310 0.020 0.000 0.436 46 D N 1.150 121.640 120.400 0.149 0.000 2.498 46 D HA 0.008 4.711 4.640 0.105 0.000 0.229 46 D C -0.843 175.537 176.300 0.134 0.000 1.188 46 D CA 0.336 54.416 54.000 0.133 0.000 1.028 46 D CB -1.223 39.649 40.800 0.120 0.000 1.087 46 D HN -0.105 8.368 8.370 0.172 0.000 0.510 47 R N 1.202 121.761 120.500 0.098 0.000 2.547 47 R HA -0.107 4.226 4.340 -0.012 0.000 0.258 47 R C -0.658 175.642 176.300 0.001 0.000 1.115 47 R CA -0.911 55.205 56.100 0.027 0.000 1.152 47 R CB -0.976 29.335 30.300 0.020 0.000 1.221 47 R HN -0.454 7.850 8.270 0.096 0.024 0.539 48 H N 2.260 121.300 119.070 -0.051 0.000 3.016 48 H HA -0.110 4.422 4.556 -0.041 0.000 0.345 48 H C 0.150 175.424 175.328 -0.091 0.000 1.066 48 H CA 1.307 57.322 56.048 -0.055 0.000 1.390 48 H CB 1.089 30.829 29.762 -0.037 0.000 1.344 48 H HN -0.249 8.014 8.280 0.168 0.118 0.605 49 R N 1.517 121.790 120.500 -0.378 0.000 2.204 49 R HA -0.379 3.842 4.340 -0.199 0.000 0.253 49 R C 0.330 176.566 176.300 -0.108 0.000 1.172 49 R CA 1.860 57.823 56.100 -0.229 0.000 0.994 49 R CB -0.275 29.874 30.300 -0.252 0.000 0.874 49 R HN 0.424 8.217 8.270 -0.795 0.000 0.462 50 N N -1.488 117.222 118.700 0.016 0.000 2.353 50 N HA -0.166 4.586 4.740 0.019 0.000 0.248 50 N C -0.953 174.496 175.510 -0.102 0.000 1.240 50 N CA 0.494 53.554 53.050 0.016 0.000 0.862 50 N CB 0.244 38.778 38.487 0.079 0.000 1.086 50 N HN -0.551 7.868 8.380 0.150 0.051 0.453 51 C N 3.960 123.209 119.300 -0.086 0.000 2.369 51 C HA 0.200 4.494 4.460 -0.278 0.000 0.358 51 C C -0.210 174.687 174.990 -0.155 0.000 1.274 51 C CA -3.804 55.135 59.018 -0.131 0.000 1.935 51 C CB 0.408 28.169 27.740 0.035 0.000 2.431 51 C HN 0.292 8.503 8.230 -0.032 0.000 0.545 52 P HA -0.098 4.151 4.420 -0.285 0.000 0.214 52 P C 1.035 178.223 177.300 -0.186 0.000 1.162 52 P CA 2.328 65.226 63.100 -0.337 0.000 0.874 52 P CB 0.306 31.579 31.700 -0.711 0.000 0.784 53 I N -2.584 117.887 120.570 -0.165 0.000 2.069 53 I HA -0.421 3.655 4.170 -0.157 0.000 0.237 53 I C 2.132 178.213 176.117 -0.060 0.000 1.053 53 I CA 2.683 63.866 61.300 -0.195 0.000 1.311 53 I CB -1.249 36.374 38.000 -0.628 0.000 1.030 53 I HN 0.087 8.223 8.210 -0.123 0.000 0.398 54 C N -2.022 117.301 119.300 0.038 0.000 2.393 54 C HA -0.301 4.232 4.460 0.122 0.000 0.276 54 C C 2.716 177.726 174.990 0.034 0.000 1.215 54 C CA 2.976 62.049 59.018 0.092 0.000 1.743 54 C CB -1.609 26.206 27.740 0.126 0.000 2.044 54 C HN -0.382 7.886 8.230 0.063 0.000 0.464 55 R N 0.834 121.338 120.500 0.006 0.000 2.140 55 R HA -0.389 3.955 4.340 0.008 0.000 0.250 55 R C 1.632 177.937 176.300 0.008 0.000 1.150 55 R CA 2.897 58.997 56.100 -0.001 0.000 0.966 55 R CB -0.420 29.866 30.300 -0.023 0.000 0.869 55 R HN -0.628 7.638 8.270 -0.007 0.000 0.445 56 L N -3.672 117.553 121.223 0.004 0.000 2.043 56 L HA -0.286 4.068 4.340 0.024 0.000 0.212 56 L C 0.193 177.076 176.870 0.021 0.000 1.075 56 L CA 2.037 56.887 54.840 0.017 0.000 0.752 56 L CB 0.287 42.355 42.059 0.014 0.000 0.891 56 L HN -0.556 7.569 8.230 -0.013 0.097 0.432 57 Q N -6.623 113.192 119.800 0.025 0.000 2.468 57 Q HA -0.404 3.956 4.340 0.033 0.000 0.289 57 Q C -0.955 175.060 176.000 0.025 0.000 1.299 57 Q CA 0.532 56.351 55.803 0.027 0.000 0.838 57 Q CB -2.872 25.880 28.738 0.022 0.000 1.195 57 Q HN -0.113 8.067 8.270 0.026 0.106 0.456 58 M N 0.446 120.061 119.600 0.026 0.000 2.266 58 M HA -0.051 4.442 4.480 0.021 0.000 0.340 58 M C 0.332 176.646 176.300 0.023 0.000 1.486 58 M CA 0.307 55.621 55.300 0.023 0.000 1.209 58 M CB -1.225 31.388 32.600 0.023 0.000 1.714 58 M HN 0.038 8.344 8.290 0.027 0.000 0.459 59 T N 2.456 117.022 114.554 0.020 0.000 3.946 59 T HA -0.296 4.063 4.350 0.015 0.000 0.356 59 T C -0.765 173.947 174.700 0.019 0.000 0.758 59 T CA 1.071 63.181 62.100 0.017 0.000 1.911 59 T CB -1.638 67.240 68.868 0.016 0.000 1.835 59 T HN 0.587 8.838 8.240 0.018 0.000 0.807 60 G N 0.641 109.454 108.800 0.021 0.000 2.908 60 G HA2 0.032 4.006 3.960 0.025 0.000 0.188 60 G HA3 0.032 4.008 3.960 0.026 0.000 0.188 60 G C -1.753 173.157 174.900 0.017 0.000 1.903 60 G CA 0.148 45.261 45.100 0.023 0.000 0.883 60 G HN -0.294 7.998 8.290 0.021 0.010 0.515 61 A N -1.434 121.395 122.820 0.016 0.000 2.527 61 A HA 0.064 4.390 4.320 0.010 0.000 0.293 61 A C -2.038 175.553 177.584 0.011 0.000 1.117 61 A CA -0.841 51.203 52.037 0.012 0.000 0.723 61 A CB 1.944 20.950 19.000 0.010 0.000 1.313 61 A HN -0.418 7.742 8.150 0.018 0.000 0.411 62 N N 0.367 119.072 118.700 0.009 0.000 2.412 62 N HA -0.211 4.534 4.740 0.008 0.000 0.279 62 N C -0.780 174.734 175.510 0.008 0.000 1.287 62 N CA 0.697 53.752 53.050 0.008 0.000 0.948 62 N CB -0.178 38.312 38.487 0.006 0.000 1.255 62 N HN 0.000 8.385 8.380 0.008 0.000 0.485 63 E N 4.895 125.100 120.200 0.009 0.000 2.343 63 E HA 0.156 4.510 4.350 0.007 0.000 0.260 63 E C -1.066 175.539 176.600 0.008 0.000 0.908 63 E CA -0.556 55.849 56.400 0.009 0.000 0.814 63 E CB 2.609 32.315 29.700 0.010 0.000 1.302 63 E HN 0.039 8.405 8.360 0.009 0.000 0.408 64 S N 3.524 119.228 115.700 0.007 0.000 2.430 64 S HA 0.247 4.721 4.470 0.007 0.000 0.289 64 S C -0.328 174.276 174.600 0.006 0.000 1.143 64 S CA 0.033 58.237 58.200 0.006 0.000 1.067 64 S CB 0.403 63.606 63.200 0.005 0.000 0.964 64 S HN 0.253 8.567 8.310 0.006 0.000 0.485 65 S N 4.392 120.096 115.700 0.006 0.000 3.148 65 S HA 0.056 4.529 4.470 0.005 0.000 0.246 65 S C -0.261 174.341 174.600 0.003 0.000 1.041 65 S CA 0.215 58.418 58.200 0.005 0.000 0.813 65 S CB 0.808 64.011 63.200 0.006 0.000 0.813 65 S HN 0.456 8.769 8.310 0.006 0.000 0.546 66 G N 1.551 110.354 108.800 0.004 0.000 2.528 66 G HA2 -0.092 3.870 3.960 0.003 0.000 0.681 66 G HA3 -0.092 3.869 3.960 0.001 0.000 0.681 66 G C -2.573 172.328 174.900 0.002 0.000 1.340 66 G CA -1.029 44.073 45.100 0.003 0.000 0.855 66 G HN -0.054 8.239 8.290 0.005 0.000 0.649 67 P HA 0.205 4.627 4.420 0.004 0.000 0.275 67 P C -0.893 176.406 177.300 -0.001 0.000 1.270 67 P CA -0.760 62.342 63.100 0.002 0.000 0.791 67 P CB 0.725 32.427 31.700 0.003 0.000 1.089 68 S N -0.300 115.399 115.700 -0.002 0.000 2.733 68 S HA 0.229 4.695 4.470 -0.007 0.000 0.307 68 S C 0.519 175.117 174.600 -0.005 0.000 1.127 68 S CA -0.622 57.575 58.200 -0.006 0.000 1.097 68 S CB 1.255 64.449 63.200 -0.009 0.000 1.003 68 S HN -0.112 8.198 8.310 0.001 0.000 0.477 69 S N 5.727 121.424 115.700 -0.005 0.000 2.335 69 S HA -0.129 4.340 4.470 -0.003 0.000 0.216 69 S C 0.275 174.872 174.600 -0.006 0.000 1.032 69 S CA 0.622 58.819 58.200 -0.004 0.000 1.000 69 S CB 0.329 63.527 63.200 -0.004 0.000 0.928 69 S HN 0.390 8.697 8.310 -0.006 0.000 0.434 70 G N 0.000 108.795 108.800 -0.009 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 70 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 70 G HN 0.000 8.284 8.290 -0.009 0.000 0.925