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 2k0q_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDMSNVVKTY DLQDGSKVHV FKDGKMGMEN KFGKSMNMPE GKVMETRDGT DATA SEQUENCE KIIMKGNEIF RLDEALRKGH SEGG 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 V HA 0.000 4.305 4.120 0.308 0.000 0.000 1 V C 0.000 176.186 176.094 0.154 0.000 0.000 1 V CA 0.000 62.382 62.300 0.137 0.000 0.000 1 V CB 0.000 31.762 31.823 -0.102 0.000 0.000 2 D N -0.516 119.916 120.400 0.052 0.000 5.148 2 D HA -0.090 4.560 4.640 0.018 0.000 0.234 2 D C 0.412 176.712 176.300 0.001 0.000 1.348 2 D CA 0.712 54.738 54.000 0.044 0.000 1.228 2 D CB 0.250 41.102 40.800 0.088 0.000 0.664 2 D HN -0.131 8.253 8.370 0.023 0.000 0.328 3 M N 0.458 120.033 119.600 -0.041 0.000 2.618 3 M HA -0.053 4.346 4.480 -0.135 0.000 0.240 3 M C 0.361 176.633 176.300 -0.047 0.000 1.123 3 M CA -0.225 55.027 55.300 -0.079 0.000 1.060 3 M CB -0.676 31.877 32.600 -0.078 0.000 1.535 3 M HN 0.287 8.559 8.290 -0.030 0.000 0.507 4 S N -2.765 112.930 115.700 -0.008 0.000 2.486 4 S HA -0.050 4.414 4.470 -0.009 0.000 0.220 4 S C -0.186 174.432 174.600 0.029 0.000 1.011 4 S CA 1.360 59.563 58.200 0.005 0.000 0.921 4 S CB 0.540 63.748 63.200 0.012 0.000 0.785 4 S HN -0.070 8.150 8.310 0.006 0.093 0.517 5 N N -2.280 116.463 118.700 0.071 0.000 2.203 5 N HA 0.038 4.837 4.740 0.098 0.000 0.207 5 N C -1.308 174.300 175.510 0.164 0.000 1.130 5 N CA -0.063 53.072 53.050 0.142 0.000 0.861 5 N CB 1.560 40.171 38.487 0.207 0.000 1.005 5 N HN -0.651 7.774 8.380 0.075 0.000 0.507 6 V N 0.142 120.047 119.914 -0.014 0.000 2.398 6 V HA 0.137 4.214 4.120 -0.235 -0.098 0.286 6 V C -0.867 175.145 176.094 -0.137 0.000 1.026 6 V CA -1.073 61.100 62.300 -0.212 0.000 0.868 6 V CB 1.511 33.053 31.823 -0.468 0.000 0.982 6 V HN -0.754 7.359 8.190 -0.027 0.061 0.443 7 V N 3.574 123.420 119.914 -0.114 0.000 2.788 7 V HA 0.020 4.100 4.120 -0.067 0.000 0.251 7 V C -0.597 175.423 176.094 -0.125 0.000 1.068 7 V CA 0.412 62.662 62.300 -0.085 0.000 1.090 7 V CB 0.447 32.242 31.823 -0.047 0.000 0.710 7 V HN 0.614 8.734 8.190 -0.116 0.000 0.467 8 K N -3.199 117.102 120.400 -0.164 0.000 2.580 8 K HA 0.234 4.432 4.320 -0.203 0.000 0.258 8 K C -2.816 173.663 176.600 -0.202 0.000 0.936 8 K CA -0.457 55.706 56.287 -0.207 0.000 0.852 8 K CB 3.183 35.536 32.500 -0.244 0.000 1.329 8 K HN -0.829 7.313 8.250 -0.180 0.000 0.430 9 T N 6.918 121.356 114.554 -0.193 0.000 2.824 9 T HA 0.522 5.053 4.350 0.077 -0.135 0.280 9 T C -1.178 173.439 174.700 -0.137 0.000 0.995 9 T CA -0.213 61.866 62.100 -0.035 0.000 1.009 9 T CB 1.095 69.995 68.868 0.053 0.000 0.955 9 T HN 0.063 8.175 8.240 -0.214 0.000 0.452 10 Y N 6.092 126.398 120.300 0.011 0.000 2.335 10 Y HA 0.050 4.589 4.550 -0.019 0.000 0.338 10 Y C -1.828 174.059 175.900 -0.021 0.000 0.977 10 Y CA -0.862 57.226 58.100 -0.020 0.000 1.114 10 Y CB 2.796 41.234 38.460 -0.037 0.000 1.182 10 Y HN 1.268 9.507 8.280 0.152 0.132 0.463 11 D N 5.258 125.777 120.400 0.198 0.000 2.329 11 D HA 0.243 4.927 4.640 0.074 0.000 0.232 11 D C -1.265 175.087 176.300 0.087 0.000 1.088 11 D CA -0.533 53.528 54.000 0.101 0.000 0.835 11 D CB 2.272 43.107 40.800 0.058 0.000 1.078 11 D HN 0.519 9.026 8.370 0.229 0.000 0.495 12 L N 4.231 125.478 121.223 0.040 0.000 2.395 12 L HA 0.103 4.577 4.340 0.009 -0.129 0.269 12 L C 1.434 178.304 176.870 -0.000 0.000 1.133 12 L CA -0.120 54.726 54.840 0.010 0.000 0.812 12 L CB 0.393 42.447 42.059 -0.010 0.000 1.125 12 L HN 0.954 9.106 8.230 0.027 0.095 0.452 13 Q N 4.180 123.977 119.800 -0.005 0.000 2.437 13 Q HA -0.290 4.047 4.340 -0.005 0.000 0.210 13 Q C 0.361 176.350 176.000 -0.018 0.000 0.972 13 Q CA 2.745 58.543 55.803 -0.009 0.000 0.903 13 Q CB 0.111 28.845 28.738 -0.007 0.000 0.967 13 Q HN 0.312 8.470 8.270 -0.008 0.107 0.486 14 D N -3.836 116.550 120.400 -0.022 0.000 2.346 14 D HA -0.055 4.568 4.640 -0.028 0.000 0.206 14 D C 0.330 176.596 176.300 -0.056 0.000 1.001 14 D CA -0.217 53.765 54.000 -0.030 0.000 0.871 14 D CB 0.633 41.421 40.800 -0.019 0.000 0.943 14 D HN -0.108 8.164 8.370 -0.019 0.087 0.518 15 G N -2.521 106.247 108.800 -0.054 0.000 2.278 15 G HA2 -0.366 3.553 3.960 -0.068 0.000 0.210 15 G HA3 -0.366 3.515 3.960 -0.133 0.000 0.210 15 G C -0.471 174.389 174.900 -0.066 0.000 1.000 15 G CA -0.153 44.897 45.100 -0.082 0.000 0.635 15 G HN -0.073 8.001 8.290 -0.034 0.195 0.495 16 S N 3.232 118.906 115.700 -0.043 0.000 2.589 16 S HA 0.111 4.700 4.470 -0.020 -0.132 0.265 16 S C -1.216 173.374 174.600 -0.017 0.000 1.342 16 S CA 2.054 60.240 58.200 -0.023 0.000 1.005 16 S CB 0.652 63.846 63.200 -0.010 0.000 0.909 16 S HN -0.591 7.743 8.310 -0.040 -0.048 0.555 17 K N -0.317 120.065 120.400 -0.031 0.000 2.426 17 K HA 0.844 5.324 4.320 -0.010 -0.166 0.251 17 K C -1.220 175.248 176.600 -0.220 0.000 0.941 17 K CA -0.913 55.339 56.287 -0.060 0.000 0.808 17 K CB 4.590 37.101 32.500 0.018 0.000 1.265 17 K HN 0.840 8.939 8.250 -0.030 0.134 0.432 18 V N 1.088 120.871 119.914 -0.218 0.000 2.769 18 V HA 0.778 4.860 4.120 -0.376 -0.188 0.312 18 V C -1.401 174.483 176.094 -0.351 0.000 1.061 18 V CA -2.027 60.105 62.300 -0.279 0.000 0.931 18 V CB 4.029 35.833 31.823 -0.032 0.000 1.010 18 V HN 1.070 9.106 8.190 -0.055 0.121 0.433 19 H N 4.022 123.073 119.070 -0.031 0.000 2.667 19 H HA 0.589 5.167 4.556 -0.215 -0.151 0.353 19 H C -0.972 174.193 175.328 -0.271 0.000 1.072 19 H CA -2.136 53.750 56.048 -0.269 0.000 1.214 19 H CB 2.769 32.157 29.762 -0.623 0.000 1.600 19 H HN 0.673 8.796 8.280 -0.263 0.000 0.527 20 V N 3.154 123.001 119.914 -0.112 0.000 2.385 20 V HA 0.017 4.311 4.120 0.094 -0.117 0.269 20 V C -1.329 174.691 176.094 -0.123 0.000 1.043 20 V CA 0.026 62.309 62.300 -0.027 0.000 0.906 20 V CB 0.336 32.174 31.823 0.025 0.000 0.995 20 V HN 0.724 8.852 8.190 -0.103 0.000 0.467 21 F N 7.609 127.602 119.950 0.073 0.000 2.370 21 F HA 0.241 4.890 4.527 0.045 -0.095 0.324 21 F C 1.447 177.269 175.800 0.037 0.000 1.116 21 F CA -0.027 58.005 58.000 0.052 0.000 1.123 21 F CB 1.688 40.720 39.000 0.054 0.000 1.238 21 F HN 1.147 9.571 8.300 0.386 0.107 0.536 22 K N 2.214 122.744 120.400 0.216 0.000 2.442 22 K HA -0.282 4.094 4.320 0.093 0.000 0.198 22 K C 0.316 176.989 176.600 0.123 0.000 1.042 22 K CA 2.864 59.227 56.287 0.126 0.000 0.958 22 K CB -0.186 32.369 32.500 0.092 0.000 0.766 22 K HN 1.004 9.280 8.250 0.253 0.126 0.474 23 D N -3.577 116.917 120.400 0.156 0.000 2.339 23 D HA -0.001 4.682 4.640 0.073 0.000 0.217 23 D C 0.635 176.995 176.300 0.099 0.000 1.050 23 D CA -0.608 53.451 54.000 0.097 0.000 0.856 23 D CB 0.230 41.064 40.800 0.056 0.000 0.922 23 D HN -0.327 8.121 8.370 0.236 0.064 0.518 24 G N -1.624 107.261 108.800 0.141 0.000 2.213 24 G HA2 -0.432 3.603 3.960 0.124 0.000 0.236 24 G HA3 -0.432 3.586 3.960 0.096 0.000 0.236 24 G C -0.703 174.282 174.900 0.142 0.000 0.991 24 G CA 0.202 45.377 45.100 0.125 0.000 0.629 24 G HN -0.207 7.981 8.290 0.181 0.211 0.517 25 K N -1.640 118.859 120.400 0.164 0.000 2.362 25 K HA 0.186 4.583 4.320 0.129 0.000 0.245 25 K C -1.084 175.723 176.600 0.345 0.000 1.040 25 K CA -1.211 55.175 56.287 0.166 0.000 0.961 25 K CB 1.027 33.560 32.500 0.055 0.000 1.252 25 K HN -0.358 7.915 8.250 0.152 0.068 0.503 26 M N -2.941 116.851 119.600 0.320 0.000 2.484 26 M HA 0.886 5.960 4.480 0.588 -0.241 0.289 26 M C 0.011 176.549 176.300 0.397 0.000 1.206 26 M CA -0.823 54.720 55.300 0.405 0.000 0.892 26 M CB 5.072 37.791 32.600 0.199 0.000 1.712 26 M HN 0.120 8.527 8.290 0.196 0.000 0.462 27 G N 0.446 109.577 108.800 0.551 0.000 2.566 27 G HA2 0.523 4.625 3.960 0.236 0.000 0.311 27 G HA3 0.523 4.867 3.960 0.640 0.000 0.311 27 G C -2.854 172.083 174.900 0.062 0.000 1.322 27 G CA -1.074 44.259 45.100 0.388 0.000 0.969 27 G HN 0.434 9.047 8.290 0.539 0.000 0.490 28 M N 4.176 123.791 119.600 0.025 0.000 2.456 28 M HA 0.978 5.559 4.480 -0.186 -0.212 0.324 28 M C -1.970 174.322 176.300 -0.014 0.000 1.124 28 M CA -0.949 54.315 55.300 -0.060 0.000 0.959 28 M CB 3.744 36.334 32.600 -0.018 0.000 1.692 28 M HN 0.282 8.617 8.290 0.074 0.000 0.444 29 E N 3.401 123.579 120.200 -0.037 0.000 2.343 29 E HA 0.890 5.405 4.350 0.060 -0.129 0.270 29 E C -0.748 175.873 176.600 0.034 0.000 0.895 29 E CA -2.120 54.301 56.400 0.036 0.000 0.767 29 E CB 4.954 34.705 29.700 0.085 0.000 1.248 29 E HN 1.127 9.305 8.360 -0.105 0.119 0.440 30 N N 1.828 120.573 118.700 0.074 0.000 2.434 30 N HA 0.225 4.992 4.740 0.045 0.000 0.266 30 N C 1.464 176.995 175.510 0.034 0.000 1.223 30 N CA -1.631 51.467 53.050 0.081 0.000 0.972 30 N CB 1.452 40.042 38.487 0.170 0.000 1.207 30 N HN 0.751 9.087 8.380 0.098 0.102 0.525 31 K N -2.814 117.542 120.400 -0.073 0.000 2.642 31 K HA -0.198 4.177 4.320 -0.179 -0.163 0.194 31 K C -0.705 175.601 176.600 -0.491 0.000 1.039 31 K CA 2.139 58.254 56.287 -0.288 0.000 0.947 31 K CB -1.085 31.164 32.500 -0.418 0.000 0.784 31 K HN -0.119 8.104 8.250 -0.046 0.000 0.491 32 F N -3.486 116.478 119.950 0.023 0.000 2.688 32 F HA 0.112 4.652 4.527 0.021 0.000 0.310 32 F C -0.281 175.537 175.800 0.030 0.000 1.098 32 F CA -0.449 57.565 58.000 0.023 0.000 1.228 32 F CB 1.156 40.168 39.000 0.019 0.000 1.042 32 F HN -0.766 7.667 8.300 0.141 -0.048 0.557 33 G N 0.092 108.982 108.800 0.149 0.000 2.137 33 G HA2 -0.477 3.547 3.960 0.107 0.000 0.237 33 G HA3 -0.477 3.551 3.960 0.113 0.000 0.237 33 G C -0.841 174.136 174.900 0.129 0.000 1.002 33 G CA 0.390 45.563 45.100 0.122 0.000 0.702 33 G HN 0.282 8.470 8.290 0.105 0.165 0.515 34 K N 0.088 120.571 120.400 0.139 0.000 2.221 34 K HA 0.402 4.782 4.320 0.099 0.000 0.258 34 K C -0.899 175.759 176.600 0.097 0.000 0.944 34 K CA -2.438 53.916 56.287 0.112 0.000 0.823 34 K CB 2.383 34.947 32.500 0.106 0.000 1.113 34 K HN -0.001 8.643 8.250 0.162 -0.296 0.431 35 S N 4.009 119.760 115.700 0.086 0.000 2.505 35 S HA 0.563 5.282 4.470 0.087 -0.197 0.276 35 S C 0.086 174.721 174.600 0.059 0.000 1.274 35 S CA 0.922 59.170 58.200 0.080 0.000 1.053 35 S CB 0.173 63.423 63.200 0.084 0.000 0.919 35 S HN 0.304 8.663 8.310 0.080 0.000 0.490 36 M N 3.391 123.022 119.600 0.052 0.000 2.520 36 M HA 0.357 4.859 4.480 0.036 0.000 0.283 36 M C -2.180 174.140 176.300 0.034 0.000 1.237 36 M CA -1.643 53.680 55.300 0.040 0.000 0.885 36 M CB 2.555 35.179 32.600 0.040 0.000 1.727 36 M HN 0.461 8.669 8.290 0.053 0.114 0.468 37 N N -0.761 117.956 118.700 0.027 0.000 2.492 37 N HA -0.090 4.668 4.740 0.030 0.000 0.260 37 N C -0.360 175.163 175.510 0.022 0.000 1.215 37 N CA -0.055 53.010 53.050 0.025 0.000 0.923 37 N CB 0.442 38.940 38.487 0.019 0.000 1.092 37 N HN 0.065 8.460 8.380 0.025 0.000 0.448 38 M N 2.660 122.273 119.600 0.023 0.000 2.120 38 M HA 0.270 4.757 4.480 0.013 0.000 0.354 38 M C -2.442 173.866 176.300 0.013 0.000 1.287 38 M CA -2.063 53.247 55.300 0.018 0.000 1.103 38 M CB 0.797 33.411 32.600 0.023 0.000 1.623 38 M HN 0.321 8.628 8.290 0.029 0.000 0.471 39 P HA 0.054 4.476 4.420 0.003 0.000 0.271 39 P C -0.887 176.411 177.300 -0.003 0.000 1.233 39 P CA -0.552 62.549 63.100 0.001 0.000 0.764 39 P CB 0.353 32.051 31.700 -0.003 0.000 0.825 40 E N 5.266 125.465 120.200 -0.002 0.000 2.392 40 E HA -0.320 4.249 4.350 -0.003 -0.220 0.264 40 E C 1.299 177.887 176.600 -0.020 0.000 1.024 40 E CA 0.587 56.983 56.400 -0.006 0.000 0.903 40 E CB 0.559 30.258 29.700 -0.001 0.000 0.963 40 E HN 0.112 8.472 8.360 0.001 0.000 0.432 41 G N 6.075 114.854 108.800 -0.035 0.000 2.217 41 G HA2 -0.452 3.467 3.960 -0.068 0.000 0.246 41 G HA3 -0.452 3.482 3.960 -0.043 0.000 0.246 41 G C -0.830 174.029 174.900 -0.068 0.000 0.990 41 G CA 0.013 45.081 45.100 -0.054 0.000 0.627 41 G HN 0.427 8.698 8.290 -0.033 0.000 0.522 42 K N 2.078 122.445 120.400 -0.055 0.000 2.234 42 K HA 0.321 4.603 4.320 -0.063 0.000 0.277 42 K C -1.504 175.055 176.600 -0.069 0.000 1.038 42 K CA -1.774 54.480 56.287 -0.056 0.000 0.888 42 K CB 0.757 33.237 32.500 -0.033 0.000 1.091 42 K HN -0.702 7.439 8.250 -0.040 0.085 0.467 43 V N 5.663 125.521 119.914 -0.093 0.000 2.432 43 V HA 0.501 4.796 4.120 -0.079 -0.223 0.275 43 V C -0.438 175.630 176.094 -0.043 0.000 1.043 43 V CA -1.656 60.589 62.300 -0.091 0.000 0.925 43 V CB 0.994 32.722 31.823 -0.159 0.000 0.985 43 V HN 0.355 8.488 8.190 -0.095 0.000 0.466 44 M N 9.345 128.931 119.600 -0.023 0.000 2.644 44 M HA 0.383 4.848 4.480 -0.025 0.000 0.304 44 M C -1.714 174.565 176.300 -0.036 0.000 1.215 44 M CA -1.015 54.269 55.300 -0.028 0.000 0.871 44 M CB 4.639 37.221 32.600 -0.030 0.000 1.740 44 M HN 1.084 9.260 8.290 -0.009 0.108 0.464 45 E N -0.369 119.809 120.200 -0.036 0.000 2.232 45 E HA 0.989 5.492 4.350 -0.055 -0.187 0.265 45 E C 0.646 177.217 176.600 -0.049 0.000 1.001 45 E CA -1.438 54.937 56.400 -0.042 0.000 0.870 45 E CB 2.824 32.512 29.700 -0.021 0.000 1.175 45 E HN 0.284 8.627 8.360 -0.028 0.000 0.407 46 T N -1.748 112.778 114.554 -0.047 0.000 2.949 46 T HA 0.494 4.970 4.350 0.004 -0.123 0.287 46 T C 1.391 176.103 174.700 0.020 0.000 1.034 46 T CA -2.440 59.660 62.100 -0.001 0.000 1.018 46 T CB 2.157 71.051 68.868 0.043 0.000 1.135 46 T HN 0.196 8.405 8.240 -0.051 0.000 0.532 47 R N 0.493 121.015 120.500 0.036 0.000 2.237 47 R HA -0.265 4.083 4.340 0.012 0.000 0.219 47 R C 0.418 176.736 176.300 0.030 0.000 1.080 47 R CA 2.769 58.884 56.100 0.024 0.000 0.995 47 R CB -0.309 30.003 30.300 0.019 0.000 0.875 47 R HN 0.464 8.764 8.270 0.050 0.000 0.462 48 D N -3.758 116.675 120.400 0.054 0.000 2.346 48 D HA -0.048 4.614 4.640 0.036 0.000 0.206 48 D C 0.155 176.481 176.300 0.043 0.000 1.001 48 D CA -0.437 53.596 54.000 0.055 0.000 0.871 48 D CB 0.157 41.014 40.800 0.094 0.000 0.943 48 D HN -0.690 7.648 8.370 0.077 0.077 0.518 49 G N -0.875 107.944 108.800 0.032 0.000 2.138 49 G HA2 -0.286 3.678 3.960 0.007 0.000 0.193 49 G HA3 -0.286 3.683 3.960 0.015 0.000 0.193 49 G C -0.230 174.673 174.900 0.004 0.000 0.998 49 G CA 0.019 45.128 45.100 0.014 0.000 0.668 49 G HN -0.587 7.565 8.290 0.033 0.157 0.516 50 T N 1.950 116.499 114.554 -0.007 0.000 2.928 50 T HA 0.109 4.434 4.350 -0.042 0.000 0.284 50 T C -1.309 173.322 174.700 -0.115 0.000 1.008 50 T CA -0.532 61.529 62.100 -0.065 0.000 1.057 50 T CB 1.665 70.484 68.868 -0.083 0.000 1.018 50 T HN 0.024 8.271 8.240 0.012 0.000 0.493 51 K N 2.453 122.802 120.400 -0.085 0.000 2.270 51 K HA 0.877 5.372 4.320 -0.032 -0.195 0.255 51 K C -0.945 175.717 176.600 0.103 0.000 0.936 51 K CA -1.221 55.081 56.287 0.024 0.000 0.809 51 K CB 2.502 35.092 32.500 0.150 0.000 1.131 51 K HN 0.285 8.480 8.250 -0.091 0.000 0.427 52 I N -2.952 117.685 120.570 0.113 0.000 2.969 52 I HA 1.129 5.727 4.170 0.404 -0.186 0.307 52 I C -2.210 174.056 176.117 0.248 0.000 1.149 52 I CA -2.742 58.679 61.300 0.200 0.000 1.008 52 I CB 4.751 42.655 38.000 -0.161 0.000 1.232 52 I HN 0.904 9.134 8.210 0.032 0.000 0.435 53 I N 0.282 121.049 120.570 0.327 0.000 2.842 53 I HA 0.484 4.775 4.170 0.034 -0.101 0.297 53 I C -2.925 173.251 176.117 0.099 0.000 1.380 53 I CA -1.398 59.950 61.300 0.080 0.000 1.018 53 I CB 4.452 42.373 38.000 -0.131 0.000 1.311 53 I HN 0.188 8.713 8.210 0.525 0.000 0.439 54 M N 7.817 127.444 119.600 0.044 0.000 2.088 54 M HA 0.560 5.273 4.480 0.077 -0.187 0.346 54 M C -2.361 173.955 176.300 0.027 0.000 1.111 54 M CA -0.528 54.802 55.300 0.051 0.000 1.017 54 M CB 1.559 34.184 32.600 0.043 0.000 1.568 54 M HN 0.538 8.838 8.290 0.017 0.000 0.445 55 K N 6.487 126.910 120.400 0.039 0.000 2.513 55 K HA 0.253 4.577 4.320 0.008 0.000 0.251 55 K C -0.237 176.382 176.600 0.031 0.000 0.939 55 K CA -0.961 55.337 56.287 0.020 0.000 0.793 55 K CB 1.833 34.333 32.500 0.000 0.000 1.241 55 K HN 0.039 8.327 8.250 0.063 0.000 0.431 56 G N 6.247 115.060 108.800 0.022 0.000 2.273 56 G HA2 -0.415 3.557 3.960 0.019 0.000 0.280 56 G HA3 -0.415 3.561 3.960 0.026 0.000 0.280 56 G C 0.224 175.143 174.900 0.033 0.000 1.047 56 G CA 0.944 46.059 45.100 0.025 0.000 0.869 56 G HN 0.692 9.135 8.290 0.014 -0.144 0.502 57 N N -5.446 113.275 118.700 0.035 0.000 2.863 57 N HA -0.540 4.224 4.740 0.040 0.000 0.245 57 N C -1.587 173.956 175.510 0.055 0.000 1.001 57 N CA 1.886 54.960 53.050 0.041 0.000 0.901 57 N CB -0.014 38.493 38.487 0.034 0.000 1.124 57 N HN 0.404 8.791 8.380 0.030 0.012 0.582 58 E N -3.966 116.270 120.200 0.061 0.000 2.390 58 E HA 0.294 4.691 4.350 0.079 0.000 0.249 58 E C -1.428 175.226 176.600 0.090 0.000 0.981 58 E CA -1.591 54.855 56.400 0.077 0.000 0.860 58 E CB 2.869 32.616 29.700 0.079 0.000 1.278 58 E HN -0.395 7.787 8.360 0.054 0.210 0.416 59 I N -0.457 120.176 120.570 0.104 0.000 2.478 59 I HA 0.308 4.726 4.170 0.128 -0.171 0.287 59 I C -1.083 175.122 176.117 0.146 0.000 1.042 59 I CA -1.658 59.714 61.300 0.120 0.000 1.067 59 I CB 2.472 40.532 38.000 0.101 0.000 1.233 59 I HN 0.102 8.371 8.210 0.099 0.000 0.431 60 F N 10.042 129.992 119.950 0.000 0.000 2.444 60 F HA 0.118 4.647 4.527 0.003 0.000 0.360 60 F C -2.371 173.411 175.800 -0.030 0.000 1.106 60 F CA -1.115 56.879 58.000 -0.010 0.000 1.170 60 F CB 1.279 40.269 39.000 -0.017 0.000 1.113 60 F HN 1.078 9.461 8.300 0.311 0.103 0.521 61 R N 9.944 130.165 120.500 -0.464 0.000 2.272 61 R HA 0.260 4.282 4.340 -0.529 0.000 0.323 61 R C -0.043 175.793 176.300 -0.774 0.000 1.002 61 R CA -1.508 54.281 56.100 -0.519 0.000 0.900 61 R CB 0.613 30.822 30.300 -0.151 0.000 1.151 61 R HN 0.473 8.561 8.270 -0.304 0.000 0.507 62 L N 1.701 122.202 121.223 -1.203 0.000 4.244 62 L HA -0.544 3.147 4.340 -1.083 0.000 0.449 62 L C -0.214 176.208 176.870 -0.747 0.000 1.095 62 L CA 1.442 55.694 54.840 -0.979 0.000 0.983 62 L CB -1.755 40.101 42.059 -0.339 0.000 1.840 62 L HN 0.461 8.043 8.230 -1.080 0.000 1.085 63 D N -4.195 115.644 120.400 -0.935 0.000 3.877 63 D HA -0.587 4.000 4.640 -0.088 0.000 0.210 63 D C 0.744 176.988 176.300 -0.094 0.000 1.449 63 D CA 3.539 57.437 54.000 -0.170 0.000 2.322 63 D CB -0.981 39.961 40.800 0.236 0.000 1.269 63 D HN 0.371 7.816 8.370 -1.532 0.005 0.404 64 E N 0.069 120.214 120.200 -0.092 0.000 2.338 64 E HA -0.278 4.070 4.350 -0.005 0.000 0.197 64 E C 1.573 178.138 176.600 -0.059 0.000 1.007 64 E CA 1.810 58.185 56.400 -0.042 0.000 0.849 64 E CB -0.077 29.607 29.700 -0.026 0.000 0.774 64 E HN 0.169 8.342 8.360 -0.124 0.112 0.506 65 A N -1.328 121.423 122.820 -0.115 0.000 2.014 65 A HA -0.234 4.030 4.320 -0.094 0.000 0.218 65 A C 1.429 178.927 177.584 -0.143 0.000 1.163 65 A CA 2.721 54.686 52.037 -0.120 0.000 0.652 65 A CB -0.350 18.568 19.000 -0.136 0.000 0.808 65 A HN -0.448 7.560 8.150 -0.171 0.039 0.449 66 L N -3.805 117.359 121.223 -0.098 0.000 2.249 66 L HA -0.160 4.077 4.340 -0.172 0.000 0.207 66 L C 1.582 178.526 176.870 0.124 0.000 1.090 66 L CA 1.476 56.301 54.840 -0.024 0.000 0.802 66 L CB -0.174 41.905 42.059 0.033 0.000 0.947 66 L HN -0.394 7.632 8.230 -0.099 0.144 0.453 67 R N -0.501 120.038 120.500 0.066 0.000 2.096 67 R HA -0.254 4.139 4.340 0.088 0.000 0.229 67 R C 1.042 177.405 176.300 0.105 0.000 1.134 67 R CA 2.644 58.792 56.100 0.079 0.000 0.917 67 R CB 0.494 30.819 30.300 0.042 0.000 0.832 67 R HN -0.299 7.880 8.270 0.016 0.101 0.430 68 K N -6.060 114.382 120.400 0.071 0.000 2.564 68 K HA 0.298 4.679 4.320 0.102 0.000 0.201 68 K C 0.105 176.736 176.600 0.051 0.000 1.086 68 K CA -0.430 55.899 56.287 0.071 0.000 1.062 68 K CB 1.441 33.964 32.500 0.038 0.000 0.849 68 K HN -0.166 8.105 8.250 0.035 0.000 0.529 69 G N -0.284 108.524 108.800 0.012 0.000 3.448 69 G HA2 0.084 4.029 3.960 -0.026 0.000 0.261 69 G HA3 0.084 4.073 3.960 -0.092 -0.084 0.261 69 G C -0.803 174.034 174.900 -0.105 0.000 1.173 69 G CA -0.450 44.618 45.100 -0.054 0.000 0.835 69 G HN -0.552 7.681 8.290 0.015 0.066 0.534 70 H N -0.129 118.936 119.070 -0.007 0.000 2.782 70 H HA 0.111 4.663 4.556 -0.006 0.000 0.285 70 H C -0.360 174.964 175.328 -0.006 0.000 1.093 70 H CA 0.589 56.634 56.048 -0.005 0.000 1.410 70 H CB -0.490 29.271 29.762 -0.001 0.000 1.439 70 H HN -0.329 7.959 8.280 0.171 0.095 0.469 71 S N 4.596 120.332 115.700 0.060 0.000 2.524 71 S HA 0.078 4.573 4.470 0.042 0.000 0.222 71 S C -0.335 174.287 174.600 0.037 0.000 1.040 71 S CA -0.366 57.855 58.200 0.035 0.000 0.915 71 S CB 1.145 64.345 63.200 -0.001 0.000 0.831 71 S HN 0.448 8.766 8.310 0.013 0.000 0.492 72 E N 1.443 121.673 120.200 0.050 0.000 3.783 72 E HA -0.194 4.187 4.350 0.051 0.000 0.154 72 E C 0.051 176.659 176.600 0.014 0.000 1.748 72 E CA 0.253 56.677 56.400 0.040 0.000 0.854 72 E CB -0.235 29.489 29.700 0.040 0.000 1.075 72 E HN -0.144 8.254 8.360 0.063 0.000 0.360 73 G N 2.601 111.401 108.800 0.001 0.000 2.938 73 G HA2 -0.184 3.767 3.960 -0.014 0.000 0.234 73 G HA3 -0.184 3.770 3.960 -0.010 0.000 0.234 73 G C -1.085 173.798 174.900 -0.029 0.000 1.707 73 G CA -0.626 44.466 45.100 -0.013 0.000 1.299 73 G HN 0.081 8.373 8.290 0.004 0.000 0.515 74 G N 0.000 108.783 108.800 -0.028 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.929 3.960 -0.052 0.000 0.000 74 G CA 0.000 45.076 45.100 -0.040 0.000 0.000 74 G HN 0.000 8.278 8.290 -0.020 0.000 0.000