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 1v65_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVTY DDVHMNFTEE EWDLLDSSQK RLYEEVMLET YQNLTDIGYN DATA SEQUENCE WQDHHIEESG PSSG 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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N -0.879 114.814 115.700 -0.010 0.000 3.472 2 S HA 0.236 4.701 4.470 -0.008 0.000 0.247 2 S C 1.093 175.689 174.600 -0.007 0.000 1.084 2 S CA -0.066 58.129 58.200 -0.008 0.000 0.795 2 S CB 0.634 63.829 63.200 -0.007 0.000 0.892 2 S HN 0.073 8.377 8.310 -0.011 0.000 0.513 3 S N -0.878 114.819 115.700 -0.006 0.000 3.142 3 S HA 0.250 4.717 4.470 -0.005 0.000 0.223 3 S C 0.629 175.226 174.600 -0.005 0.000 0.939 3 S CA 0.184 58.381 58.200 -0.005 0.000 0.826 3 S CB 0.834 64.032 63.200 -0.004 0.000 0.823 3 S HN 0.129 8.434 8.310 -0.007 0.000 0.612 4 G N 1.064 109.861 108.800 -0.005 0.000 2.890 4 G HA2 0.226 4.183 3.960 -0.005 0.000 0.199 4 G HA3 0.226 4.184 3.960 -0.004 0.000 0.199 4 G C -1.905 172.992 174.900 -0.007 0.000 1.729 4 G CA 0.511 45.608 45.100 -0.005 0.000 0.767 4 G HN 0.030 8.317 8.290 -0.006 0.000 0.804 5 S N -2.100 113.597 115.700 -0.005 0.000 2.596 5 S HA 0.100 4.565 4.470 -0.010 0.000 0.305 5 S C -0.968 173.630 174.600 -0.004 0.000 1.086 5 S CA 0.355 58.551 58.200 -0.007 0.000 0.909 5 S CB 1.408 64.604 63.200 -0.007 0.000 1.106 5 S HN -0.633 7.675 8.310 -0.004 0.000 0.450 6 S N 1.749 117.446 115.700 -0.004 0.000 3.041 6 S HA 0.463 4.933 4.470 0.001 0.000 0.250 6 S C -0.364 174.235 174.600 -0.001 0.000 0.898 6 S CA -0.092 58.107 58.200 -0.001 0.000 1.100 6 S CB 0.425 63.625 63.200 -0.001 0.000 1.149 6 S HN 0.656 8.962 8.310 -0.007 0.000 0.540 7 G N 0.796 109.594 108.800 -0.004 0.000 2.443 7 G HA2 0.067 4.027 3.960 -0.001 0.000 0.188 7 G HA3 0.067 4.020 3.960 -0.012 0.000 0.188 7 G C -0.835 174.065 174.900 0.000 0.000 1.654 7 G CA 0.219 45.316 45.100 -0.005 0.000 0.685 7 G HN -0.438 7.848 8.290 -0.006 0.000 0.694 8 V N 1.641 121.548 119.914 -0.012 0.000 5.658 8 V HA -0.186 3.909 4.120 -0.042 0.000 0.312 8 V C -1.094 175.014 176.094 0.024 0.000 0.480 8 V CA -0.120 62.181 62.300 0.001 0.000 0.684 8 V CB -0.401 31.450 31.823 0.047 0.000 0.426 8 V HN -0.008 8.166 8.190 -0.028 0.000 1.241 9 T N -1.398 113.147 114.554 -0.015 0.000 3.414 9 T HA 0.093 4.467 4.350 0.039 0.000 0.304 9 T C -0.204 174.498 174.700 0.002 0.000 1.241 9 T CA -0.107 61.999 62.100 0.010 0.000 1.076 9 T CB -0.502 68.367 68.868 0.003 0.000 1.134 9 T HN -0.158 8.057 8.240 -0.041 0.000 0.759 10 Y N 5.166 125.452 120.300 -0.023 0.000 2.274 10 Y HA -0.312 4.231 4.550 -0.011 0.000 0.290 10 Y C 0.608 176.502 175.900 -0.010 0.000 1.145 10 Y CA 1.901 59.989 58.100 -0.020 0.000 1.203 10 Y CB 0.393 38.835 38.460 -0.031 0.000 0.984 10 Y HN -0.019 8.400 8.280 0.231 0.000 0.533 11 D N -4.334 116.141 120.400 0.125 0.000 2.746 11 D HA -0.294 4.362 4.640 0.027 0.000 0.236 11 D C -1.600 174.775 176.300 0.126 0.000 1.129 11 D CA 1.482 55.545 54.000 0.105 0.000 0.691 11 D CB -0.774 40.112 40.800 0.145 0.000 1.077 11 D HN 0.149 8.559 8.370 0.099 0.019 0.432 12 D N -2.759 117.669 120.400 0.047 0.000 2.760 12 D HA 0.030 4.743 4.640 0.121 0.000 0.314 12 D C -1.133 175.132 176.300 -0.058 0.000 1.464 12 D CA 0.272 54.301 54.000 0.049 0.000 0.797 12 D CB 0.186 41.033 40.800 0.077 0.000 1.149 12 D HN -0.025 8.355 8.370 0.017 0.000 0.455 13 V N -2.845 116.946 119.914 -0.205 0.000 2.656 13 V HA 0.274 4.314 4.120 -0.133 0.000 0.312 13 V C -1.074 174.832 176.094 -0.313 0.000 1.181 13 V CA -0.603 61.568 62.300 -0.215 0.000 1.250 13 V CB 0.885 32.596 31.823 -0.185 0.000 1.468 13 V HN -0.483 7.488 8.190 -0.364 0.000 0.651 14 H N 5.061 124.098 119.070 -0.055 0.000 2.605 14 H HA 0.382 4.898 4.556 -0.067 0.000 0.308 14 H C -0.438 174.810 175.328 -0.133 0.000 1.080 14 H CA 0.780 56.791 56.048 -0.061 0.000 1.119 14 H CB 0.140 29.900 29.762 -0.004 0.000 1.479 14 H HN 0.241 8.525 8.280 0.007 0.000 0.537 15 M N -5.728 113.742 119.600 -0.217 0.000 4.935 15 M HA 0.117 3.909 4.480 -1.147 0.000 0.606 15 M C -1.487 174.420 176.300 -0.655 0.000 2.179 15 M CA 0.180 55.144 55.300 -0.559 0.000 0.481 15 M CB -0.283 32.341 32.600 0.040 0.000 1.473 15 M HN -0.293 7.778 8.290 -0.199 0.100 0.645 16 N N 4.421 122.823 118.700 -0.496 0.000 3.178 16 N HA 0.038 4.810 4.740 0.053 0.000 0.300 16 N C -1.410 173.962 175.510 -0.231 0.000 1.242 16 N CA 0.257 53.188 53.050 -0.197 0.000 1.192 16 N CB -0.381 38.037 38.487 -0.115 0.000 1.463 16 N HN -0.022 8.092 8.380 -0.444 0.000 0.539 17 F N 0.963 120.994 119.950 0.135 0.000 2.445 17 F HA 0.083 4.835 4.527 0.072 -0.182 0.359 17 F C 0.814 176.609 175.800 -0.009 0.000 1.101 17 F CA -0.803 57.235 58.000 0.064 0.000 1.177 17 F CB -0.253 38.813 39.000 0.110 0.000 1.110 17 F HN -0.372 7.754 8.300 -0.202 0.053 0.522 18 T N 1.176 115.836 114.554 0.176 0.000 2.771 18 T HA 0.100 4.462 4.350 0.020 0.000 0.290 18 T C 1.108 175.866 174.700 0.095 0.000 1.005 18 T CA -1.616 60.531 62.100 0.079 0.000 0.944 18 T CB 1.568 70.472 68.868 0.061 0.000 1.147 18 T HN -0.319 8.240 8.240 0.200 -0.199 0.534 19 E N 0.747 120.966 120.200 0.032 0.000 2.058 19 E HA -0.431 3.918 4.350 -0.003 0.000 0.194 19 E C 2.487 179.157 176.600 0.116 0.000 0.997 19 E CA 3.924 60.346 56.400 0.038 0.000 0.801 19 E CB -0.278 29.419 29.700 -0.004 0.000 0.746 19 E HN 0.491 8.855 8.360 0.007 0.000 0.450 20 E N -2.307 117.945 120.200 0.087 0.000 2.031 20 E HA -0.277 4.116 4.350 0.071 0.000 0.193 20 E C 2.751 179.410 176.600 0.098 0.000 0.994 20 E CA 2.754 59.202 56.400 0.080 0.000 0.800 20 E CB -0.334 29.400 29.700 0.056 0.000 0.752 20 E HN 0.167 8.567 8.360 0.065 0.000 0.447 21 E N 0.321 120.597 120.200 0.127 0.000 2.118 21 E HA -0.297 4.101 4.350 0.080 0.000 0.195 21 E C 2.431 179.088 176.600 0.095 0.000 0.992 21 E CA 2.346 58.825 56.400 0.131 0.000 0.804 21 E CB -0.210 29.634 29.700 0.239 0.000 0.741 21 E HN -0.685 7.752 8.360 0.129 0.000 0.458 22 W N -0.408 120.859 121.300 -0.056 0.000 2.341 22 W HA -0.300 4.247 4.660 -0.187 0.000 0.283 22 W C 1.458 177.907 176.519 -0.117 0.000 1.215 22 W CA 2.591 59.863 57.345 -0.122 0.000 1.211 22 W CB 0.045 29.437 29.460 -0.113 0.000 1.131 22 W HN 0.551 8.723 8.180 0.321 0.200 0.552 23 D N -1.844 118.561 120.400 0.010 0.000 2.289 23 D HA -0.028 4.544 4.640 -0.114 0.000 0.207 23 D C 0.918 177.142 176.300 -0.126 0.000 0.966 23 D CA 2.033 55.993 54.000 -0.066 0.000 0.868 23 D CB 0.860 41.667 40.800 0.012 0.000 0.943 23 D HN -0.524 7.750 8.370 0.102 0.157 0.514 24 L N -1.597 119.554 121.223 -0.120 0.000 2.728 24 L HA 0.055 4.330 4.340 -0.107 0.000 0.235 24 L C -0.307 176.437 176.870 -0.211 0.000 1.197 24 L CA -0.525 54.242 54.840 -0.123 0.000 0.992 24 L CB -0.331 41.693 42.059 -0.058 0.000 1.263 24 L HN -0.155 7.844 8.230 -0.083 0.181 0.484 25 L N -1.213 119.804 121.223 -0.343 0.000 2.421 25 L HA 0.263 4.360 4.340 -0.405 0.000 0.267 25 L C -0.589 176.054 176.870 -0.378 0.000 1.036 25 L CA -0.791 53.770 54.840 -0.464 0.000 0.829 25 L CB 2.186 43.782 42.059 -0.773 0.000 1.437 25 L HN -0.743 7.174 8.230 -0.364 0.094 0.488 26 D N -1.663 118.520 120.400 -0.361 0.000 2.592 26 D HA 0.342 4.847 4.640 -0.225 0.000 0.259 26 D C 0.719 176.857 176.300 -0.270 0.000 1.144 26 D CA -0.766 53.080 54.000 -0.256 0.000 1.080 26 D CB 2.550 43.245 40.800 -0.176 0.000 1.225 26 D HN -0.075 8.051 8.370 -0.405 0.000 0.619 27 S N 0.156 115.748 115.700 -0.179 0.000 2.406 27 S HA -0.146 4.222 4.470 -0.170 0.000 0.228 27 S C 1.756 176.286 174.600 -0.116 0.000 1.020 27 S CA 2.979 61.094 58.200 -0.143 0.000 0.965 27 S CB 0.228 63.374 63.200 -0.089 0.000 0.798 27 S HN 0.238 8.461 8.310 -0.144 0.000 0.488 28 S N 1.623 117.261 115.700 -0.104 0.000 2.357 28 S HA -0.098 4.352 4.470 -0.034 0.000 0.221 28 S C 1.862 176.425 174.600 -0.061 0.000 1.031 28 S CA 2.905 61.068 58.200 -0.060 0.000 0.982 28 S CB -0.445 62.728 63.200 -0.043 0.000 0.853 28 S HN 0.059 8.280 8.310 -0.113 0.021 0.458 29 Q N 0.983 120.699 119.800 -0.140 0.000 2.079 29 Q HA -0.238 4.098 4.340 -0.006 0.000 0.200 29 Q C 2.348 178.239 176.000 -0.181 0.000 0.974 29 Q CA 3.240 58.947 55.803 -0.160 0.000 0.840 29 Q CB -0.385 28.114 28.738 -0.398 0.000 0.898 29 Q HN 0.210 8.371 8.270 -0.180 0.000 0.430 30 K N -1.740 118.415 120.400 -0.408 0.000 2.211 30 K HA -0.293 3.294 4.320 -1.221 0.000 0.204 30 K C 2.307 178.946 176.600 0.067 0.000 1.047 30 K CA 3.077 59.036 56.287 -0.546 0.000 0.935 30 K CB -0.139 31.989 32.500 -0.620 0.000 0.728 30 K HN -0.189 7.809 8.250 -0.419 0.000 0.452 31 R N -1.576 118.955 120.500 0.051 0.000 2.156 31 R HA -0.094 4.348 4.340 0.170 0.000 0.207 31 R C 2.001 178.399 176.300 0.163 0.000 1.040 31 R CA 2.193 58.366 56.100 0.122 0.000 1.013 31 R CB 0.251 30.585 30.300 0.056 0.000 0.931 31 R HN -0.701 7.416 8.270 -0.036 0.131 0.465 32 L N -0.046 121.271 121.223 0.157 0.000 2.093 32 L HA -0.386 4.029 4.340 0.126 0.000 0.208 32 L C 1.935 178.956 176.870 0.252 0.000 1.085 32 L CA 3.312 58.256 54.840 0.174 0.000 0.755 32 L CB -0.046 42.110 42.059 0.162 0.000 0.904 32 L HN 0.094 8.196 8.230 0.109 0.194 0.435 33 Y N -1.691 118.771 120.300 0.271 0.000 2.373 33 Y HA -0.418 4.301 4.550 0.281 0.000 0.293 33 Y C 1.673 177.721 175.900 0.248 0.000 1.129 33 Y CA 3.327 61.633 58.100 0.342 0.000 1.226 33 Y CB 0.361 39.198 38.460 0.629 0.000 1.000 33 Y HN -0.070 8.505 8.280 0.492 0.000 0.549 34 E N -1.833 118.613 120.200 0.410 0.000 2.250 34 E HA -0.230 4.261 4.350 0.234 0.000 0.192 34 E C 2.106 178.782 176.600 0.127 0.000 0.986 34 E CA 2.763 59.315 56.400 0.254 0.000 0.849 34 E CB -0.186 29.673 29.700 0.264 0.000 0.797 34 E HN -0.206 8.286 8.360 0.446 0.136 0.482 35 E N -1.169 119.101 120.200 0.118 0.000 2.160 35 E HA -0.246 4.144 4.350 0.067 0.000 0.195 35 E C 2.742 179.367 176.600 0.041 0.000 0.991 35 E CA 3.192 59.635 56.400 0.072 0.000 0.810 35 E CB -0.196 29.547 29.700 0.070 0.000 0.742 35 E HN 0.010 8.369 8.360 0.157 0.096 0.466 36 V N -5.747 114.175 119.914 0.013 0.000 2.725 36 V HA -0.105 4.013 4.120 -0.004 0.000 0.247 36 V C 1.285 177.369 176.094 -0.017 0.000 1.058 36 V CA 2.896 65.182 62.300 -0.024 0.000 1.080 36 V CB -0.673 31.100 31.823 -0.083 0.000 0.713 36 V HN -0.898 7.280 8.190 0.017 0.022 0.465 37 M N 0.545 120.137 119.600 -0.013 0.000 2.081 37 M HA -0.305 4.215 4.480 0.066 0.000 0.261 37 M C 2.451 178.807 176.300 0.092 0.000 1.075 37 M CA 3.968 59.296 55.300 0.046 0.000 1.133 37 M CB 0.149 32.773 32.600 0.040 0.000 1.330 37 M HN -0.896 7.286 8.290 -0.019 0.097 0.414 38 L N -4.248 117.009 121.223 0.056 0.000 2.127 38 L HA -0.360 4.004 4.340 0.042 0.000 0.211 38 L C 1.921 178.830 176.870 0.066 0.000 1.089 38 L CA 2.610 57.481 54.840 0.051 0.000 0.757 38 L CB -0.543 41.538 42.059 0.037 0.000 0.899 38 L HN 0.115 8.376 8.230 0.050 0.000 0.434 39 E N -2.394 117.839 120.200 0.055 0.000 2.072 39 E HA -0.161 4.214 4.350 0.041 0.000 0.190 39 E C 1.103 177.732 176.600 0.048 0.000 0.982 39 E CA 2.383 58.809 56.400 0.044 0.000 0.803 39 E CB 0.494 30.211 29.700 0.029 0.000 0.755 39 E HN -0.604 7.759 8.360 0.048 0.026 0.453 40 T N -0.410 114.179 114.554 0.058 0.000 3.375 40 T HA 0.277 4.641 4.350 0.024 0.000 0.363 40 T C -1.711 173.047 174.700 0.096 0.000 1.837 40 T CA -0.328 61.796 62.100 0.040 0.000 1.445 40 T CB -1.598 67.268 68.868 -0.003 0.000 1.089 40 T HN -0.281 7.913 8.240 0.061 0.083 0.722 41 Y N 3.157 123.447 120.300 -0.016 0.000 2.838 41 Y HA -0.082 4.457 4.550 -0.017 0.000 0.264 41 Y C -1.093 174.802 175.900 -0.009 0.000 1.003 41 Y CA 2.043 60.135 58.100 -0.015 0.000 1.246 41 Y CB 1.026 39.477 38.460 -0.016 0.000 1.390 41 Y HN -0.416 7.945 8.280 0.135 0.000 0.502 42 Q N -0.799 119.140 119.800 0.232 0.000 2.373 42 Q HA 0.004 4.434 4.340 0.149 0.000 0.210 42 Q C 0.724 176.772 176.000 0.080 0.000 0.913 42 Q CA 1.521 57.401 55.803 0.129 0.000 0.911 42 Q CB 1.271 30.048 28.738 0.064 0.000 1.040 42 Q HN -0.306 8.085 8.270 0.202 0.000 0.521 43 N N 0.458 119.201 118.700 0.070 0.000 2.758 43 N HA 0.052 4.815 4.740 0.038 0.000 0.293 43 N C -1.239 174.291 175.510 0.034 0.000 1.273 43 N CA 0.274 53.350 53.050 0.044 0.000 1.022 43 N CB 0.056 38.565 38.487 0.037 0.000 1.334 43 N HN -0.320 8.112 8.380 0.086 0.000 0.519 44 L N -0.090 121.154 121.223 0.034 0.000 2.679 44 L HA 0.333 4.680 4.340 0.012 0.000 0.238 44 L C -0.159 176.720 176.870 0.015 0.000 1.330 44 L CA -0.526 54.323 54.840 0.016 0.000 0.935 44 L CB -0.557 41.500 42.059 -0.003 0.000 1.243 44 L HN -0.858 7.305 8.230 0.048 0.096 0.484 45 T N 0.712 115.277 114.554 0.017 0.000 3.092 45 T HA 0.175 4.534 4.350 0.014 0.000 0.258 45 T C 0.036 174.746 174.700 0.018 0.000 1.031 45 T CA 0.990 63.099 62.100 0.016 0.000 0.925 45 T CB 0.442 69.320 68.868 0.016 0.000 1.036 45 T HN -0.238 8.013 8.240 0.019 0.000 0.544 46 D N 1.406 121.818 120.400 0.019 0.000 2.895 46 D HA 0.155 4.814 4.640 0.031 0.000 0.258 46 D C 0.222 176.540 176.300 0.029 0.000 1.311 46 D CA 0.056 54.072 54.000 0.026 0.000 0.843 46 D CB -0.459 40.355 40.800 0.024 0.000 1.055 46 D HN 0.097 8.412 8.370 0.016 0.064 0.486 47 I N -1.268 119.319 120.570 0.028 0.000 2.500 47 I HA -0.063 4.119 4.170 0.021 0.000 0.252 47 I C 0.933 177.086 176.117 0.059 0.000 1.142 47 I CA 0.447 61.765 61.300 0.029 0.000 1.451 47 I CB 0.277 38.286 38.000 0.015 0.000 1.093 47 I HN 0.015 8.158 8.210 0.024 0.082 0.430 48 G N -1.681 107.169 108.800 0.084 0.000 2.342 48 G HA2 -0.219 3.844 3.960 0.171 0.000 0.220 48 G HA3 -0.219 3.836 3.960 0.158 0.000 0.220 48 G C -0.761 174.265 174.900 0.211 0.000 1.243 48 G CA -0.957 44.237 45.100 0.158 0.000 1.083 48 G HN -0.608 7.721 8.290 0.065 0.000 0.500 49 Y N 1.093 121.443 120.300 0.082 0.000 2.142 49 Y HA -0.052 4.552 4.550 0.090 0.000 0.367 49 Y C 0.375 176.348 175.900 0.121 0.000 1.278 49 Y CA 0.603 58.773 58.100 0.116 0.000 1.724 49 Y CB 0.667 39.228 38.460 0.168 0.000 1.476 49 Y HN 0.022 8.582 8.280 0.468 0.000 0.685 50 N N 0.297 119.159 118.700 0.270 0.000 2.699 50 N HA -0.011 4.781 4.740 0.087 0.000 0.271 50 N C -1.772 173.874 175.510 0.226 0.000 1.216 50 N CA -0.167 52.971 53.050 0.147 0.000 0.844 50 N CB 1.015 39.524 38.487 0.036 0.000 1.462 50 N HN 0.365 8.920 8.380 0.291 0.000 0.555 51 W N 3.082 124.427 121.300 0.074 0.000 2.190 51 W HA 0.312 5.002 4.660 0.049 0.000 0.337 51 W C -1.633 174.908 176.519 0.036 0.000 0.911 51 W CA -0.411 56.971 57.345 0.061 0.000 1.925 51 W CB 0.113 29.625 29.460 0.087 0.000 1.134 51 W HN 0.242 8.349 8.180 -0.122 0.000 0.536 52 Q N 2.442 122.023 119.800 -0.365 0.000 2.534 52 Q HA -0.105 3.866 4.340 -0.614 0.000 0.223 52 Q C -1.011 174.901 176.000 -0.146 0.000 1.239 52 Q CA 0.324 55.887 55.803 -0.401 0.000 0.936 52 Q CB -0.863 27.655 28.738 -0.367 0.000 1.457 52 Q HN -0.235 7.872 8.270 -0.272 0.000 0.547 53 D N 2.749 123.094 120.400 -0.093 0.000 2.476 53 D HA 0.178 4.729 4.640 -0.148 0.000 0.251 53 D C -1.571 174.574 176.300 -0.259 0.000 1.291 53 D CA 0.155 54.067 54.000 -0.146 0.000 0.939 53 D CB 1.460 42.199 40.800 -0.101 0.000 1.221 53 D HN -0.283 8.046 8.370 -0.069 0.000 0.567 54 H N 1.343 120.196 119.070 -0.361 0.000 2.567 54 H HA 0.398 4.776 4.556 -0.297 0.000 0.345 54 H C -0.731 174.309 175.328 -0.482 0.000 1.169 54 H CA -1.226 54.618 56.048 -0.340 0.000 1.227 54 H CB 1.545 31.213 29.762 -0.157 0.000 1.607 54 H HN 0.092 8.201 8.280 -0.286 0.000 0.534 55 H N 0.288 119.377 119.070 0.032 0.000 2.759 55 H HA 0.274 4.763 4.556 -0.111 0.000 0.354 55 H C -1.040 174.315 175.328 0.045 0.000 1.074 55 H CA -0.125 55.910 56.048 -0.021 0.000 1.226 55 H CB 2.144 31.900 29.762 -0.010 0.000 1.648 55 H HN 0.066 8.372 8.280 0.044 0.000 0.529 56 I N 3.628 124.290 120.570 0.154 0.000 2.354 56 I HA 0.031 4.270 4.170 0.115 0.000 0.292 56 I C 0.220 176.382 176.117 0.076 0.000 0.989 56 I CA -0.101 61.266 61.300 0.112 0.000 1.188 56 I CB 1.112 39.173 38.000 0.101 0.000 1.342 56 I HN 0.353 8.640 8.210 0.127 0.000 0.457 57 E N 5.763 126.000 120.200 0.062 0.000 2.158 57 E HA -0.120 4.249 4.350 0.031 0.000 0.191 57 E C -1.006 175.612 176.600 0.030 0.000 0.982 57 E CA 0.572 56.995 56.400 0.038 0.000 0.823 57 E CB 0.502 30.223 29.700 0.034 0.000 0.766 57 E HN 0.341 8.741 8.360 0.067 0.000 0.468 58 E N -0.784 119.436 120.200 0.033 0.000 6.993 58 E HA -0.191 4.175 4.350 0.027 0.000 0.276 58 E C -1.541 175.070 176.600 0.019 0.000 1.113 58 E CA 0.471 56.886 56.400 0.026 0.000 1.400 58 E CB -0.291 29.423 29.700 0.024 0.000 0.936 58 E HN -0.211 8.173 8.360 0.040 0.000 0.285 59 S N 2.356 118.067 115.700 0.017 0.000 2.706 59 S HA 0.149 4.626 4.470 0.012 0.000 0.270 59 S C -0.523 174.084 174.600 0.012 0.000 1.163 59 S CA 0.034 58.242 58.200 0.013 0.000 1.042 59 S CB 0.215 63.423 63.200 0.013 0.000 1.079 59 S HN 0.047 8.368 8.310 0.019 0.000 0.474 60 G N 6.352 115.158 108.800 0.010 0.000 3.102 60 G HA2 0.261 4.226 3.960 0.009 0.000 0.345 60 G HA3 0.261 4.226 3.960 0.008 0.000 0.345 60 G C -2.175 172.729 174.900 0.007 0.000 1.200 60 G CA -0.888 44.217 45.100 0.008 0.000 1.163 60 G HN 0.180 8.476 8.290 0.009 0.000 0.465 61 P HA 0.100 4.523 4.420 0.005 0.000 0.270 61 P C -0.902 176.401 177.300 0.005 0.000 1.221 61 P CA -0.360 62.744 63.100 0.006 0.000 0.788 61 P CB 1.240 32.943 31.700 0.006 0.000 0.904 62 S N -1.193 114.509 115.700 0.004 0.000 3.022 62 S HA 0.067 4.539 4.470 0.004 0.000 0.247 62 S C -0.647 173.955 174.600 0.003 0.000 0.845 62 S CA -0.070 58.133 58.200 0.004 0.000 1.104 62 S CB -0.373 62.829 63.200 0.003 0.000 1.228 62 S HN 0.344 8.656 8.310 0.004 0.000 0.532 63 S N 0.360 116.062 115.700 0.003 0.000 2.614 63 S HA 0.645 5.117 4.470 0.003 0.000 0.265 63 S C 0.573 175.175 174.600 0.003 0.000 1.303 63 S CA -0.239 57.962 58.200 0.003 0.000 1.000 63 S CB 0.949 64.151 63.200 0.003 0.000 0.935 63 S HN -0.026 8.287 8.310 0.004 0.000 0.551 64 G N 0.000 108.801 108.800 0.002 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 64 G CA 0.000 45.101 45.100 0.002 0.000 0.502 64 G HN 0.000 8.291 8.290 0.002 0.000 0.925