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 1nyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTVTKYFYK GENTDLIVFA ASEELVDEYL KNPSIGKLSE VVELFEVFTP DATA SEQUENCE QDGRGAEGEL GAASKAQVEN EFGKGKKIEE VIDLILRNGK PNSTTSSLKT DATA SEQUENCE KGGNAGTKAY N 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 M HA 0.000 4.496 4.480 0.026 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 S N 1.054 116.771 115.700 0.028 0.000 3.784 2 S HA 0.013 4.499 4.470 0.027 0.000 0.112 2 S C -0.902 173.720 174.600 0.036 0.000 0.832 2 S CA 0.933 59.150 58.200 0.028 0.000 1.313 2 S CB 0.340 63.553 63.200 0.022 0.000 0.938 2 S HN 0.125 8.454 8.310 0.032 0.000 0.711 3 T N -0.428 114.151 114.554 0.042 0.000 2.886 3 T HA 0.270 4.655 4.350 0.057 0.000 0.292 3 T C -0.284 174.457 174.700 0.068 0.000 1.012 3 T CA -0.474 61.658 62.100 0.054 0.000 0.982 3 T CB 1.705 70.600 68.868 0.045 0.000 1.018 3 T HN -0.639 7.625 8.240 0.040 0.000 0.451 4 V N -0.306 119.665 119.914 0.094 0.000 3.036 4 V HA 0.697 5.090 4.120 0.098 -0.214 0.308 4 V C -0.292 175.865 176.094 0.104 0.000 1.070 4 V CA -2.050 60.321 62.300 0.118 0.000 1.056 4 V CB 1.171 33.113 31.823 0.198 0.000 1.084 4 V HN 0.066 8.318 8.190 0.103 0.000 0.471 5 T N 4.100 118.717 114.554 0.104 0.000 2.902 5 T HA 0.220 4.631 4.350 0.102 0.000 0.283 5 T C -1.786 172.976 174.700 0.103 0.000 1.009 5 T CA -0.078 62.093 62.100 0.117 0.000 1.051 5 T CB 1.791 70.755 68.868 0.159 0.000 0.999 5 T HN 0.081 8.291 8.240 0.104 0.093 0.474 6 K N 2.669 123.142 120.400 0.121 0.000 2.270 6 K HA 0.442 4.819 4.320 -0.099 -0.117 0.255 6 K C -0.924 175.890 176.600 0.356 0.000 0.936 6 K CA -0.720 55.608 56.287 0.068 0.000 0.809 6 K CB 2.797 35.285 32.500 -0.019 0.000 1.131 6 K HN 0.130 8.457 8.250 0.128 0.000 0.427 7 Y N 3.567 123.899 120.300 0.054 0.000 2.328 7 Y HA 0.165 4.828 4.550 0.188 0.000 0.336 7 Y C -1.767 174.279 175.900 0.245 0.000 0.960 7 Y CA -1.218 56.976 58.100 0.157 0.000 1.134 7 Y CB 2.127 40.634 38.460 0.079 0.000 1.166 7 Y HN 0.413 8.832 8.280 0.230 0.000 0.464 8 F N 3.964 123.928 119.950 0.023 0.000 2.378 8 F HA 0.079 4.661 4.527 0.091 0.000 0.325 8 F C -1.266 174.631 175.800 0.161 0.000 1.097 8 F CA -0.690 57.348 58.000 0.064 0.000 1.079 8 F CB 2.626 41.618 39.000 -0.014 0.000 1.240 8 F HN 0.259 8.782 8.300 0.373 0.000 0.519 9 Y N 0.947 121.332 120.300 0.141 0.000 2.422 9 Y HA 0.139 4.769 4.550 0.133 0.000 0.344 9 Y C -2.154 173.800 175.900 0.089 0.000 1.097 9 Y CA -1.191 56.981 58.100 0.120 0.000 1.307 9 Y CB 2.483 41.016 38.460 0.123 0.000 1.102 9 Y HN 0.230 8.640 8.280 0.217 0.000 0.520 10 K N 8.125 128.405 120.400 -0.200 0.000 2.405 10 K HA -0.262 4.051 4.320 -0.012 0.000 0.276 10 K C 0.153 176.621 176.600 -0.220 0.000 1.099 10 K CA 1.110 57.310 56.287 -0.144 0.000 1.120 10 K CB -0.634 31.780 32.500 -0.142 0.000 0.877 10 K HN 0.152 8.286 8.250 -0.192 0.000 0.472 11 G N 5.458 114.252 108.800 -0.010 0.000 2.494 11 G HA2 0.133 4.154 3.960 0.102 0.000 0.270 11 G HA3 0.133 4.278 3.960 0.091 -0.131 0.270 11 G C -0.414 174.466 174.900 -0.033 0.000 1.423 11 G CA -0.585 44.540 45.100 0.042 0.000 1.055 11 G HN -0.030 8.283 8.290 0.039 0.000 0.536 12 E N -0.258 119.922 120.200 -0.034 0.000 2.046 12 E HA -0.157 4.162 4.350 -0.052 0.000 0.190 12 E C 1.000 177.583 176.600 -0.028 0.000 0.982 12 E CA 2.205 58.579 56.400 -0.043 0.000 0.800 12 E CB 0.355 30.026 29.700 -0.050 0.000 0.756 12 E HN -0.356 8.201 8.360 -0.030 -0.215 0.449 13 N N -3.572 115.118 118.700 -0.016 0.000 2.486 13 N HA 0.111 4.845 4.740 -0.010 0.000 0.242 13 N C 0.053 175.565 175.510 0.004 0.000 1.083 13 N CA 0.982 54.028 53.050 -0.008 0.000 0.844 13 N CB 0.935 39.418 38.487 -0.007 0.000 1.527 13 N HN 0.082 8.454 8.380 -0.014 0.000 0.462 14 T N 0.701 115.261 114.554 0.011 0.000 2.910 14 T HA 0.078 4.442 4.350 0.023 0.000 0.279 14 T C -2.044 172.679 174.700 0.038 0.000 0.989 14 T CA -1.419 60.695 62.100 0.023 0.000 0.968 14 T CB 1.149 70.031 68.868 0.022 0.000 1.135 14 T HN -0.430 7.814 8.240 0.007 0.000 0.562 15 D N 2.621 123.049 120.400 0.046 0.000 2.408 15 D HA 0.115 4.884 4.640 0.080 -0.081 0.243 15 D C -1.816 174.508 176.300 0.040 0.000 1.075 15 D CA -0.682 53.355 54.000 0.062 0.000 0.832 15 D CB 1.576 42.424 40.800 0.081 0.000 1.162 15 D HN 0.042 8.436 8.370 0.039 0.000 0.515 16 L N 4.021 125.304 121.223 0.100 0.000 2.282 16 L HA 0.205 4.548 4.340 0.006 0.000 0.288 16 L C -1.002 175.857 176.870 -0.017 0.000 1.033 16 L CA -0.708 54.165 54.840 0.056 0.000 0.807 16 L CB 1.233 43.360 42.059 0.113 0.000 1.209 16 L HN -0.050 8.300 8.230 0.200 0.000 0.423 17 I N 2.752 123.234 120.570 -0.145 0.000 2.707 17 I HA 0.464 4.590 4.170 -0.286 -0.127 0.309 17 I C -1.093 174.994 176.117 -0.050 0.000 1.001 17 I CA -1.096 60.029 61.300 -0.292 0.000 1.129 17 I CB 2.948 40.528 38.000 -0.701 0.000 1.308 17 I HN 0.765 8.918 8.210 -0.096 0.000 0.466 18 V N -2.967 116.933 119.914 -0.023 0.000 2.962 18 V HA 0.519 4.748 4.120 0.183 0.000 0.313 18 V C -1.477 174.635 176.094 0.030 0.000 1.099 18 V CA -2.926 59.419 62.300 0.074 0.000 0.971 18 V CB 2.574 34.407 31.823 0.016 0.000 1.028 18 V HN 0.740 8.906 8.190 -0.040 0.000 0.430 19 F N 2.409 122.401 119.950 0.071 0.000 2.399 19 F HA 0.322 4.891 4.527 0.070 0.000 0.328 19 F C -0.627 175.164 175.800 -0.015 0.000 1.084 19 F CA -0.092 57.937 58.000 0.048 0.000 1.053 19 F CB 2.739 41.768 39.000 0.048 0.000 1.209 19 F HN 0.495 9.041 8.300 0.410 0.000 0.502 20 A N 0.003 122.917 122.820 0.157 0.000 2.606 20 A HA 0.436 4.754 4.320 -0.004 0.000 0.293 20 A C -2.044 175.583 177.584 0.072 0.000 1.082 20 A CA -1.164 50.889 52.037 0.025 0.000 0.685 20 A CB 3.312 22.232 19.000 -0.135 0.000 1.284 20 A HN 0.123 8.389 8.150 0.194 0.000 0.408 21 A N 0.045 122.883 122.820 0.031 0.000 1.823 21 A HA 0.109 4.473 4.320 0.073 0.000 0.214 21 A C 0.199 177.812 177.584 0.048 0.000 1.225 21 A CA 2.024 54.090 52.037 0.049 0.000 0.604 21 A CB 0.877 19.895 19.000 0.031 0.000 0.878 21 A HN 0.253 8.396 8.150 -0.010 0.000 0.450 22 S N -5.826 109.891 115.700 0.030 0.000 2.638 22 S HA 0.426 4.932 4.470 0.060 0.000 0.274 22 S C 0.803 175.428 174.600 0.041 0.000 1.157 22 S CA -1.188 57.039 58.200 0.044 0.000 0.826 22 S CB 1.995 65.220 63.200 0.042 0.000 1.139 22 S HN -0.408 7.908 8.310 0.011 0.000 0.474 23 E N 3.009 123.251 120.200 0.070 0.000 2.204 23 E HA -0.361 4.053 4.350 0.106 0.000 0.194 23 E C 1.028 177.665 176.600 0.061 0.000 0.989 23 E CA 3.366 59.820 56.400 0.089 0.000 0.824 23 E CB 0.088 29.852 29.700 0.108 0.000 0.756 23 E HN 0.688 9.092 8.360 0.073 0.000 0.477 24 E N 0.604 120.833 120.200 0.048 0.000 1.999 24 E HA -0.246 4.131 4.350 0.045 0.000 0.194 24 E C 2.243 178.867 176.600 0.040 0.000 0.995 24 E CA 3.178 59.604 56.400 0.042 0.000 0.825 24 E CB -0.283 29.439 29.700 0.036 0.000 0.777 24 E HN 0.043 8.404 8.360 0.047 0.027 0.459 25 L N -2.369 118.875 121.223 0.034 0.000 2.151 25 L HA -0.378 3.990 4.340 0.048 0.000 0.215 25 L C 2.350 179.245 176.870 0.042 0.000 1.084 25 L CA 2.746 57.609 54.840 0.038 0.000 0.764 25 L CB -0.491 41.584 42.059 0.026 0.000 0.891 25 L HN 0.018 8.267 8.230 0.032 0.000 0.435 26 V N -0.361 119.559 119.914 0.010 0.000 2.221 26 V HA -0.560 3.535 4.120 -0.043 0.000 0.240 26 V C 1.502 177.633 176.094 0.062 0.000 1.041 26 V CA 4.366 66.655 62.300 -0.018 0.000 0.991 26 V CB -0.423 31.333 31.823 -0.112 0.000 0.634 26 V HN -0.711 7.456 8.190 0.005 0.026 0.450 27 D N -0.809 119.629 120.400 0.065 0.000 2.191 27 D HA -0.450 4.244 4.640 0.089 0.000 0.195 27 D C 2.260 178.603 176.300 0.072 0.000 1.003 27 D CA 3.386 57.432 54.000 0.077 0.000 0.867 27 D CB -0.247 40.593 40.800 0.067 0.000 0.926 27 D HN -0.205 8.200 8.370 0.058 0.000 0.450 28 E N -1.018 119.224 120.200 0.070 0.000 2.023 28 E HA -0.396 3.975 4.350 0.035 0.000 0.196 28 E C 2.061 178.702 176.600 0.068 0.000 1.003 28 E CA 3.128 59.563 56.400 0.058 0.000 0.809 28 E CB -0.062 29.674 29.700 0.060 0.000 0.755 28 E HN -0.313 8.075 8.360 0.066 0.012 0.449 29 Y N 0.156 120.450 120.300 -0.011 0.000 2.062 29 Y HA -0.404 4.140 4.550 -0.010 0.000 0.276 29 Y C 2.955 178.849 175.900 -0.010 0.000 1.189 29 Y CA 3.447 61.538 58.100 -0.015 0.000 1.130 29 Y CB -0.117 38.324 38.460 -0.032 0.000 0.959 29 Y HN -0.518 7.889 8.280 0.211 0.000 0.499 30 L N -2.996 118.294 121.223 0.112 0.000 2.042 30 L HA -0.488 3.857 4.340 0.008 0.000 0.210 30 L C 1.851 178.690 176.870 -0.052 0.000 1.076 30 L CA 2.817 57.674 54.840 0.029 0.000 0.749 30 L CB -0.219 41.896 42.059 0.094 0.000 0.893 30 L HN -0.481 7.884 8.230 0.216 -0.006 0.432 31 K N -4.284 116.098 120.400 -0.030 0.000 2.574 31 K HA -0.189 4.115 4.320 -0.026 0.000 0.193 31 K C -0.280 176.272 176.600 -0.079 0.000 1.035 31 K CA 0.897 57.162 56.287 -0.036 0.000 0.982 31 K CB 0.034 32.528 32.500 -0.010 0.000 0.795 31 K HN -0.291 7.863 8.250 0.006 0.099 0.491 32 N N -2.403 116.204 118.700 -0.155 0.000 3.506 32 N HA 0.176 4.822 4.740 -0.157 0.000 0.174 32 N C -2.938 172.341 175.510 -0.384 0.000 1.488 32 N CA -1.196 51.740 53.050 -0.190 0.000 0.834 32 N CB 0.971 39.390 38.487 -0.113 0.000 1.677 32 N HN -0.202 7.828 8.380 -0.194 0.234 0.654 33 P HA 0.026 3.302 4.420 -2.007 -0.060 0.264 33 P C -1.735 175.259 177.300 -0.509 0.000 1.179 33 P CA 0.591 63.155 63.100 -0.894 0.000 0.763 33 P CB 0.538 31.970 31.700 -0.446 0.000 0.806 34 S N 1.608 117.069 115.700 -0.400 0.000 2.357 34 S HA 0.083 4.540 4.470 -0.020 0.000 0.209 34 S C 0.194 174.942 174.600 0.247 0.000 0.981 34 S CA -0.640 57.562 58.200 0.004 0.000 1.106 34 S CB 0.314 63.516 63.200 0.002 0.000 1.266 34 S HN -0.141 7.720 8.310 -0.747 0.000 0.410 35 I N 8.077 128.764 120.570 0.195 0.000 2.381 35 I HA -0.287 4.026 4.170 0.238 0.000 0.255 35 I C -0.021 176.184 176.117 0.146 0.000 1.140 35 I CA 2.063 63.475 61.300 0.188 0.000 1.404 35 I CB 0.359 38.427 38.000 0.113 0.000 1.075 35 I HN 0.392 8.675 8.210 0.121 0.000 0.433 36 G N -3.611 105.255 108.800 0.111 0.000 2.679 36 G HA2 -0.262 3.734 3.960 0.060 0.000 0.212 36 G HA3 -0.262 3.732 3.960 0.056 0.000 0.212 36 G C -0.008 174.948 174.900 0.094 0.000 1.137 36 G CA 0.920 46.066 45.100 0.077 0.000 0.787 36 G HN -0.217 8.095 8.290 0.098 0.037 0.534 37 K N -0.086 120.404 120.400 0.150 0.000 2.399 37 K HA 0.238 4.620 4.320 0.104 0.000 0.196 37 K C 1.144 177.830 176.600 0.142 0.000 1.117 37 K CA -0.036 56.343 56.287 0.154 0.000 0.965 37 K CB 1.509 34.126 32.500 0.195 0.000 0.983 37 K HN 0.018 8.169 8.250 0.201 0.219 0.531 38 L N 0.779 122.088 121.223 0.144 0.000 2.171 38 L HA -0.487 3.619 4.340 -0.389 0.000 0.216 38 L C 0.944 177.844 176.870 0.050 0.000 1.084 38 L CA 3.225 58.016 54.840 -0.082 0.000 0.771 38 L CB -0.223 41.802 42.059 -0.057 0.000 0.890 38 L HN -0.038 8.249 8.230 0.251 0.094 0.437 39 S N -0.011 115.777 115.700 0.147 0.000 2.349 39 S HA -0.361 4.327 4.470 0.363 0.000 0.216 39 S C 1.773 176.437 174.600 0.107 0.000 1.033 39 S CA 3.246 61.552 58.200 0.177 0.000 1.021 39 S CB -0.740 62.501 63.200 0.068 0.000 0.968 39 S HN -0.198 8.157 8.310 0.131 0.034 0.426 40 E N 0.597 120.837 120.200 0.067 0.000 2.169 40 E HA -0.284 4.092 4.350 0.044 0.000 0.202 40 E C 1.348 177.969 176.600 0.035 0.000 1.016 40 E CA 2.335 58.764 56.400 0.048 0.000 0.817 40 E CB -0.179 29.549 29.700 0.047 0.000 0.736 40 E HN -0.308 8.091 8.360 0.065 0.000 0.462 41 V N -2.452 117.468 119.914 0.009 0.000 2.221 41 V HA -0.280 3.823 4.120 -0.029 0.000 0.240 41 V C 0.716 176.782 176.094 -0.045 0.000 1.041 41 V CA 3.074 65.344 62.300 -0.050 0.000 0.991 41 V CB 0.431 32.154 31.823 -0.167 0.000 0.634 41 V HN -0.637 7.461 8.190 0.016 0.101 0.450 42 V N -2.082 117.795 119.914 -0.062 0.000 2.498 42 V HA -0.136 3.969 4.120 -0.026 0.000 0.279 42 V C -0.170 175.996 176.094 0.121 0.000 1.048 42 V CA 0.757 63.038 62.300 -0.033 0.000 0.967 42 V CB 0.076 31.759 31.823 -0.233 0.000 0.988 42 V HN -0.007 8.127 8.190 -0.094 0.000 0.473 43 E N 6.021 126.292 120.200 0.119 0.000 2.251 43 E HA -0.107 4.324 4.350 0.135 0.000 0.194 43 E C -0.606 176.097 176.600 0.171 0.000 0.964 43 E CA 0.962 57.439 56.400 0.127 0.000 0.868 43 E CB 0.454 30.192 29.700 0.064 0.000 0.828 43 E HN 0.306 8.728 8.360 0.103 0.000 0.481 44 L N 0.005 121.327 121.223 0.165 0.000 2.305 44 L HA 0.199 4.652 4.340 0.188 0.000 0.284 44 L C -1.076 175.955 176.870 0.268 0.000 1.013 44 L CA -0.662 54.294 54.840 0.193 0.000 0.819 44 L CB 1.019 43.125 42.059 0.078 0.000 1.227 44 L HN -0.636 7.679 8.230 0.141 0.000 0.417 45 F N 5.888 125.850 119.950 0.020 0.000 2.541 45 F HA 0.058 4.573 4.527 -0.019 0.000 0.351 45 F C -0.635 175.134 175.800 -0.052 0.000 1.209 45 F CA -0.289 57.701 58.000 -0.017 0.000 1.277 45 F CB -0.298 38.680 39.000 -0.037 0.000 1.632 45 F HN 0.490 9.055 8.300 0.441 0.000 0.619 46 E N 2.494 122.674 120.200 -0.034 0.000 2.400 46 E HA 0.105 4.317 4.350 -0.230 0.000 0.285 46 E C -2.218 174.066 176.600 -0.527 0.000 1.005 46 E CA -0.920 55.303 56.400 -0.294 0.000 0.816 46 E CB 3.628 33.093 29.700 -0.390 0.000 1.220 46 E HN -0.600 7.718 8.360 -0.015 0.033 0.426 47 V N 2.346 121.933 119.914 -0.545 0.000 2.407 47 V HA 0.128 4.121 4.120 -0.212 0.000 0.278 47 V C -0.946 174.795 176.094 -0.588 0.000 1.037 47 V CA -0.161 61.903 62.300 -0.393 0.000 0.900 47 V CB 0.428 32.131 31.823 -0.200 0.000 0.983 47 V HN 0.246 8.171 8.190 -0.443 0.000 0.459 48 F N 6.165 126.129 119.950 0.024 0.000 2.507 48 F HA 0.962 5.694 4.527 0.026 -0.190 0.327 48 F C -0.326 175.454 175.800 -0.035 0.000 1.068 48 F CA -2.067 55.947 58.000 0.024 0.000 0.965 48 F CB 3.994 43.050 39.000 0.095 0.000 1.192 48 F HN -0.060 8.335 8.300 0.159 0.000 0.476 49 T N -1.074 113.573 114.554 0.155 0.000 2.901 49 T HA 0.756 5.099 4.350 -0.011 0.000 0.293 49 T C -1.898 172.837 174.700 0.058 0.000 1.084 49 T CA -4.021 58.108 62.100 0.050 0.000 1.008 49 T CB 1.695 70.584 68.868 0.034 0.000 1.170 49 T HN 0.550 8.808 8.240 0.204 0.105 0.509 50 P HA -0.160 4.297 4.420 0.061 0.000 0.277 50 P C -1.124 176.211 177.300 0.060 0.000 1.269 50 P CA 0.313 63.447 63.100 0.055 0.000 0.840 50 P CB 0.455 32.193 31.700 0.063 0.000 1.156 51 Q N -1.713 118.121 119.800 0.057 0.000 2.185 51 Q HA 0.078 4.450 4.340 0.054 0.000 0.225 51 Q C 0.194 176.219 176.000 0.041 0.000 0.983 51 Q CA -1.110 54.723 55.803 0.050 0.000 0.950 51 Q CB 1.475 30.240 28.738 0.045 0.000 1.176 51 Q HN -0.130 8.175 8.270 0.059 0.000 0.510 52 D N -0.507 119.915 120.400 0.036 0.000 2.817 52 D HA -0.211 4.446 4.640 0.029 0.000 0.226 52 D C -0.338 175.978 176.300 0.027 0.000 1.080 52 D CA 0.353 54.371 54.000 0.029 0.000 1.114 52 D CB -2.350 38.465 40.800 0.026 0.000 1.159 52 D HN 0.280 8.672 8.370 0.037 0.000 0.449 53 G N -0.862 107.955 108.800 0.029 0.000 2.351 53 G HA2 -0.186 3.788 3.960 0.024 0.000 0.279 53 G HA3 -0.186 3.789 3.960 0.024 0.000 0.279 53 G C -2.139 172.780 174.900 0.032 0.000 1.297 53 G CA -0.373 44.743 45.100 0.027 0.000 0.886 53 G HN 0.094 8.325 8.290 0.034 0.079 0.493 54 R N 0.467 120.984 120.500 0.028 0.000 2.265 54 R HA 0.083 4.446 4.340 0.039 0.000 0.314 54 R C 0.156 176.476 176.300 0.034 0.000 1.053 54 R CA -0.706 55.414 56.100 0.032 0.000 0.931 54 R CB -0.888 29.427 30.300 0.024 0.000 1.024 54 R HN 0.201 8.485 8.270 0.024 0.000 0.457 55 G N 1.694 110.521 108.800 0.045 0.000 2.693 55 G HA2 -0.183 3.801 3.960 0.040 0.000 0.290 55 G HA3 -0.183 3.883 3.960 0.037 -0.083 0.290 55 G C -1.658 173.279 174.900 0.061 0.000 1.378 55 G CA -0.342 44.784 45.100 0.045 0.000 1.120 55 G HN -0.066 8.257 8.290 0.054 0.000 0.609 56 A N 1.951 124.816 122.820 0.076 0.000 2.132 56 A HA -0.085 4.299 4.320 0.106 0.000 0.213 56 A C 0.699 178.330 177.584 0.078 0.000 1.154 56 A CA 0.939 53.038 52.037 0.104 0.000 0.753 56 A CB 0.386 19.484 19.000 0.164 0.000 0.826 56 A HN 0.174 8.365 8.150 0.067 0.000 0.469 57 E N -3.593 116.641 120.200 0.057 0.000 2.427 57 E HA -0.110 4.269 4.350 0.048 0.000 0.196 57 E C 0.972 177.596 176.600 0.040 0.000 1.028 57 E CA 0.488 56.915 56.400 0.045 0.000 0.864 57 E CB -0.272 29.448 29.700 0.033 0.000 0.813 57 E HN 0.218 8.570 8.360 0.051 0.039 0.514 58 G N -0.311 108.515 108.800 0.043 0.000 2.421 58 G HA2 -0.104 3.875 3.960 0.031 0.000 0.238 58 G HA3 -0.104 4.048 3.960 0.039 -0.168 0.238 58 G C -1.037 173.886 174.900 0.039 0.000 1.544 58 G CA -0.302 44.821 45.100 0.038 0.000 1.044 58 G HN -0.841 7.485 8.290 0.048 -0.008 0.537 59 E N 1.179 121.403 120.200 0.040 0.000 2.173 59 E HA 0.142 4.512 4.350 0.034 0.000 0.249 59 E C -0.388 176.247 176.600 0.058 0.000 0.923 59 E CA -0.893 55.531 56.400 0.041 0.000 0.754 59 E CB -0.507 29.215 29.700 0.036 0.000 1.177 59 E HN 0.116 8.500 8.360 0.040 0.000 0.430 60 L N 2.743 124.005 121.223 0.064 0.000 2.586 60 L HA -0.270 4.277 4.340 0.098 -0.149 0.307 60 L C 0.820 177.780 176.870 0.150 0.000 1.274 60 L CA 0.832 55.735 54.840 0.106 0.000 0.857 60 L CB -0.306 41.816 42.059 0.106 0.000 1.099 60 L HN 0.365 8.625 8.230 0.050 0.000 0.525 61 G N -0.253 108.652 108.800 0.174 0.000 3.108 61 G HA2 0.265 4.322 3.960 0.161 0.000 0.268 61 G HA3 0.265 4.288 3.960 0.105 0.000 0.268 61 G C -2.467 172.546 174.900 0.190 0.000 1.361 61 G CA -0.920 44.276 45.100 0.161 0.000 1.047 61 G HN 0.325 8.603 8.290 0.159 0.108 0.540 62 A N -2.308 120.566 122.820 0.091 0.000 2.320 62 A HA 0.791 5.199 4.320 -0.108 -0.153 0.334 62 A C -1.020 176.542 177.584 -0.037 0.000 1.147 62 A CA -1.554 50.468 52.037 -0.025 0.000 0.820 62 A CB 2.570 21.542 19.000 -0.045 0.000 1.218 62 A HN 0.088 8.284 8.150 0.076 0.000 0.482 63 A N 1.111 123.881 122.820 -0.083 0.000 2.301 63 A HA 0.241 4.548 4.320 -0.021 0.000 0.298 63 A C -0.557 177.001 177.584 -0.043 0.000 1.185 63 A CA -0.663 51.347 52.037 -0.046 0.000 0.830 63 A CB 0.678 19.650 19.000 -0.047 0.000 1.112 63 A HN -0.063 7.994 8.150 -0.155 0.000 0.508 64 S N 2.262 117.949 115.700 -0.022 0.000 2.576 64 S HA 0.058 4.514 4.470 -0.022 0.000 0.276 64 S C 1.651 176.242 174.600 -0.015 0.000 1.339 64 S CA -0.354 57.835 58.200 -0.017 0.000 1.039 64 S CB 1.463 64.658 63.200 -0.008 0.000 0.902 64 S HN 0.355 8.657 8.310 -0.013 0.000 0.516 65 K N 4.521 124.913 120.400 -0.013 0.000 2.052 65 K HA -0.440 3.876 4.320 -0.006 0.000 0.215 65 K C 1.965 178.566 176.600 0.001 0.000 1.053 65 K CA 3.946 60.230 56.287 -0.005 0.000 0.934 65 K CB -0.400 32.099 32.500 -0.003 0.000 0.717 65 K HN 0.610 8.851 8.250 -0.014 0.000 0.450 66 A N -2.982 119.837 122.820 -0.001 0.000 1.997 66 A HA -0.230 4.092 4.320 0.002 0.000 0.221 66 A C 2.213 179.796 177.584 -0.001 0.000 1.172 66 A CA 2.748 54.785 52.037 0.000 0.000 0.645 66 A CB -1.042 17.957 19.000 -0.001 0.000 0.813 66 A HN 0.106 8.260 8.150 -0.002 -0.005 0.454 67 Q N -2.384 117.415 119.800 -0.002 0.000 2.123 67 Q HA -0.217 4.234 4.340 -0.006 -0.114 0.199 67 Q C 2.358 178.359 176.000 0.001 0.000 0.966 67 Q CA 2.598 58.399 55.803 -0.003 0.000 0.845 67 Q CB 0.128 28.865 28.738 -0.003 0.000 0.907 67 Q HN -0.027 8.098 8.270 -0.004 0.143 0.439 68 V N 0.083 120.004 119.914 0.011 0.000 2.515 68 V HA -0.352 3.802 4.120 0.056 0.000 0.250 68 V C 2.409 178.533 176.094 0.050 0.000 1.058 68 V CA 3.186 65.513 62.300 0.044 0.000 1.064 68 V CB -0.506 31.343 31.823 0.045 0.000 0.675 68 V HN -0.523 7.569 8.190 0.005 0.102 0.461 69 E N -0.093 120.122 120.200 0.026 0.000 2.204 69 E HA -0.323 4.169 4.350 0.049 -0.112 0.195 69 E C 2.428 179.011 176.600 -0.029 0.000 0.990 69 E CA 2.785 59.196 56.400 0.019 0.000 0.821 69 E CB -0.657 29.050 29.700 0.012 0.000 0.750 69 E HN 0.028 8.385 8.360 0.018 0.014 0.477 70 N N -1.304 117.370 118.700 -0.043 0.000 2.417 70 N HA -0.236 4.470 4.740 -0.056 0.000 0.187 70 N C 0.579 175.993 175.510 -0.160 0.000 1.027 70 N CA 2.476 55.482 53.050 -0.073 0.000 0.891 70 N CB -0.293 38.163 38.487 -0.052 0.000 0.956 70 N HN -0.402 7.828 8.380 -0.024 0.136 0.442 71 E N -1.615 118.422 120.200 -0.271 0.000 2.329 71 E HA 0.029 4.049 4.350 -0.549 0.000 0.189 71 E C -0.090 176.077 176.600 -0.722 0.000 0.997 71 E CA 1.585 57.548 56.400 -0.728 0.000 1.062 71 E CB 1.750 30.672 29.700 -1.296 0.000 1.260 71 E HN -0.425 7.657 8.360 -0.173 0.175 0.490 72 F N -3.229 116.716 119.950 -0.008 0.000 2.872 72 F HA 0.378 4.904 4.527 -0.001 0.000 0.363 72 F C -1.110 174.675 175.800 -0.026 0.000 1.357 72 F CA -2.774 55.218 58.000 -0.014 0.000 1.174 72 F CB -0.773 38.213 39.000 -0.024 0.000 1.860 72 F HN -0.514 7.768 8.300 -0.030 0.000 0.615 73 G N -0.804 108.112 108.800 0.193 0.000 3.581 73 G HA2 0.133 4.160 3.960 0.111 0.000 0.248 73 G HA3 0.133 4.153 3.960 0.099 0.000 0.248 73 G C -0.128 174.811 174.900 0.066 0.000 1.037 73 G CA -0.127 45.043 45.100 0.116 0.000 0.902 73 G HN -0.323 8.039 8.290 0.121 0.000 0.512 74 K N 1.089 121.526 120.400 0.061 0.000 2.097 74 K HA -0.285 4.052 4.320 0.028 0.000 0.214 74 K C 1.100 177.719 176.600 0.032 0.000 1.052 74 K CA 2.101 58.410 56.287 0.038 0.000 0.932 74 K CB -0.318 32.204 32.500 0.037 0.000 0.716 74 K HN -0.001 8.295 8.250 0.076 0.000 0.455 75 G N -5.037 103.785 108.800 0.037 0.000 3.873 75 G HA2 0.087 4.060 3.960 0.021 0.000 0.232 75 G HA3 0.087 4.061 3.960 0.023 0.000 0.232 75 G C -1.103 173.812 174.900 0.024 0.000 1.097 75 G CA -0.089 45.026 45.100 0.026 0.000 0.889 75 G HN -0.335 7.986 8.290 0.049 -0.002 0.532 76 K N -0.819 119.600 120.400 0.032 0.000 2.273 76 K HA 0.001 4.327 4.320 0.010 0.000 0.240 76 K C -0.233 176.371 176.600 0.007 0.000 1.056 76 K CA 0.152 56.449 56.287 0.016 0.000 0.910 76 K CB 0.701 33.209 32.500 0.015 0.000 1.196 76 K HN -0.397 7.882 8.250 0.048 0.000 0.509 77 K N -1.102 119.292 120.400 -0.009 0.000 2.066 77 K HA 0.165 4.485 4.320 0.001 0.000 0.261 77 K C 0.900 177.486 176.600 -0.023 0.000 0.992 77 K CA -0.839 55.444 56.287 -0.006 0.000 1.309 77 K CB 0.445 32.947 32.500 0.002 0.000 2.459 77 K HN 0.080 8.317 8.250 -0.022 0.000 0.942 78 I N 0.398 120.962 120.570 -0.010 0.000 3.939 78 I HA 0.129 4.260 4.170 -0.064 0.000 0.313 78 I C 0.654 176.734 176.117 -0.061 0.000 1.274 78 I CA 0.825 62.107 61.300 -0.030 0.000 1.301 78 I CB 0.186 38.202 38.000 0.026 0.000 1.105 78 I HN 0.029 8.247 8.210 0.014 0.000 0.427 79 E N 0.165 120.363 120.200 -0.002 0.000 2.008 79 E HA -0.249 4.075 4.350 -0.044 0.000 0.191 79 E C 1.705 178.234 176.600 -0.118 0.000 0.986 79 E CA 2.968 59.361 56.400 -0.012 0.000 0.807 79 E CB -1.196 28.558 29.700 0.089 0.000 0.766 79 E HN 0.272 8.648 8.360 0.027 0.000 0.450 80 E N -0.484 119.658 120.200 -0.097 0.000 2.065 80 E HA -0.362 3.920 4.350 -0.112 0.000 0.201 80 E C 2.324 178.745 176.600 -0.298 0.000 1.016 80 E CA 3.203 59.516 56.400 -0.145 0.000 0.818 80 E CB -0.408 29.230 29.700 -0.104 0.000 0.749 80 E HN 0.060 8.389 8.360 -0.053 0.000 0.453 81 V N -0.835 118.871 119.914 -0.347 0.000 2.233 81 V HA -0.541 2.944 4.120 -1.057 0.000 0.252 81 V C 1.991 177.708 176.094 -0.628 0.000 1.063 81 V CA 3.867 65.787 62.300 -0.634 0.000 1.032 81 V CB -0.005 31.598 31.823 -0.366 0.000 0.645 81 V HN -0.469 7.583 8.190 -0.230 0.000 0.446 82 I N -2.939 117.380 120.570 -0.420 0.000 2.530 82 I HA -0.538 3.403 4.170 -0.381 0.000 0.257 82 I C 1.419 177.321 176.117 -0.358 0.000 1.179 82 I CA 3.544 64.608 61.300 -0.393 0.000 1.440 82 I CB -0.727 37.013 38.000 -0.432 0.000 1.087 82 I HN -0.661 7.343 8.210 -0.343 0.000 0.440 83 D N 1.003 121.212 120.400 -0.319 0.000 2.075 83 D HA -0.197 4.328 4.640 -0.191 0.000 0.196 83 D C 2.305 178.496 176.300 -0.183 0.000 0.985 83 D CA 3.431 57.310 54.000 -0.201 0.000 0.834 83 D CB -0.024 40.708 40.800 -0.112 0.000 0.987 83 D HN -0.237 7.747 8.370 -0.325 0.191 0.452 84 L N -0.688 120.366 121.223 -0.281 0.000 2.021 84 L HA -0.462 3.844 4.340 -0.058 0.000 0.215 84 L C 2.346 179.145 176.870 -0.118 0.000 1.074 84 L CA 3.354 58.075 54.840 -0.199 0.000 0.760 84 L CB -0.024 41.816 42.059 -0.365 0.000 0.889 84 L HN -0.392 7.613 8.230 -0.376 0.000 0.433 85 I N -2.247 118.137 120.570 -0.311 0.000 2.099 85 I HA -0.606 3.521 4.170 -0.072 0.000 0.239 85 I C 2.145 178.295 176.117 0.054 0.000 1.066 85 I CA 3.918 65.111 61.300 -0.179 0.000 1.324 85 I CB -0.030 37.747 38.000 -0.371 0.000 1.037 85 I HN -0.736 7.154 8.210 -0.534 0.000 0.401 86 L N -2.450 118.740 121.223 -0.056 0.000 2.137 86 L HA -0.533 3.785 4.340 -0.036 0.000 0.213 86 L C 2.147 179.069 176.870 0.086 0.000 1.085 86 L CA 2.522 57.337 54.840 -0.041 0.000 0.760 86 L CB -0.611 41.331 42.059 -0.194 0.000 0.893 86 L HN -0.273 7.857 8.230 -0.166 0.000 0.434 87 R N -2.335 118.223 120.500 0.097 0.000 2.179 87 R HA -0.428 3.993 4.340 0.135 0.000 0.238 87 R C -0.041 176.369 176.300 0.184 0.000 1.119 87 R CA 3.081 59.264 56.100 0.139 0.000 0.915 87 R CB 0.289 30.667 30.300 0.131 0.000 0.870 87 R HN -0.151 8.023 8.270 0.043 0.122 0.432 88 N N -3.308 115.529 118.700 0.227 0.000 3.111 88 N HA 0.121 5.027 4.740 0.276 0.000 0.200 88 N C -0.489 175.161 175.510 0.233 0.000 1.464 88 N CA -0.090 53.096 53.050 0.227 0.000 0.758 88 N CB 1.356 39.933 38.487 0.149 0.000 1.548 88 N HN -0.586 7.944 8.380 0.249 0.000 0.595 89 G N -0.468 108.523 108.800 0.319 0.000 2.781 89 G HA2 -0.028 4.131 3.960 0.332 0.000 0.157 89 G HA3 -0.028 4.319 3.960 0.388 -0.153 0.157 89 G C -0.826 174.115 174.900 0.069 0.000 1.823 89 G CA 0.564 45.838 45.100 0.289 0.000 0.932 89 G HN -0.074 8.474 8.290 0.430 0.000 0.398 90 K N 0.075 120.478 120.400 0.004 0.000 2.723 90 K HA 0.465 4.732 4.320 -0.089 0.000 0.229 90 K C -2.410 174.069 176.600 -0.201 0.000 1.022 90 K CA -2.356 53.881 56.287 -0.083 0.000 1.045 90 K CB 1.615 34.088 32.500 -0.045 0.000 1.227 90 K HN -0.256 8.030 8.250 0.060 0.000 0.516 91 P HA -0.094 3.956 4.420 -0.615 0.000 0.271 91 P C -0.863 176.264 177.300 -0.288 0.000 1.228 91 P CA -0.075 62.786 63.100 -0.398 0.000 0.797 91 P CB 0.525 32.047 31.700 -0.297 0.000 0.914 92 N N -0.648 117.889 118.700 -0.271 0.000 2.321 92 N HA 0.083 4.654 4.740 -0.281 0.000 0.299 92 N C 0.430 175.838 175.510 -0.170 0.000 1.048 92 N CA -0.412 52.480 53.050 -0.263 0.000 0.836 92 N CB 1.530 39.816 38.487 -0.334 0.000 1.269 92 N HN 0.027 8.252 8.380 -0.257 0.000 0.486 93 S N 1.651 117.263 115.700 -0.147 0.000 2.335 93 S HA -0.126 4.293 4.470 -0.085 0.000 0.216 93 S C 0.577 175.127 174.600 -0.083 0.000 1.032 93 S CA 2.011 60.152 58.200 -0.098 0.000 1.000 93 S CB 0.191 63.339 63.200 -0.086 0.000 0.928 93 S HN 0.489 8.699 8.310 -0.166 0.000 0.434 94 T N -0.038 114.463 114.554 -0.089 0.000 2.733 94 T HA 0.103 4.417 4.350 -0.060 0.000 0.312 94 T C -1.540 173.116 174.700 -0.072 0.000 1.590 94 T CA 0.036 62.096 62.100 -0.067 0.000 1.005 94 T CB 0.969 69.809 68.868 -0.046 0.000 1.528 94 T HN -0.743 7.433 8.240 -0.106 0.000 0.496 95 T N 4.237 118.760 114.554 -0.052 0.000 3.243 95 T HA 0.302 4.615 4.350 -0.061 0.000 0.245 95 T C -1.144 173.538 174.700 -0.029 0.000 1.263 95 T CA -0.527 61.546 62.100 -0.045 0.000 1.228 95 T CB -0.669 68.181 68.868 -0.029 0.000 1.097 95 T HN 0.104 8.320 8.240 -0.039 0.000 0.628 96 S N 1.809 117.490 115.700 -0.032 0.000 2.589 96 S HA -0.286 4.174 4.470 -0.017 0.000 0.256 96 S C -0.423 174.167 174.600 -0.017 0.000 1.383 96 S CA 1.158 59.345 58.200 -0.022 0.000 0.983 96 S CB 0.430 63.615 63.200 -0.024 0.000 0.908 96 S HN -0.276 7.949 8.310 -0.041 0.060 0.572 97 S N 0.306 116.000 115.700 -0.011 0.000 6.561 97 S HA -0.005 4.460 4.470 -0.008 0.000 0.088 97 S C -0.669 173.928 174.600 -0.005 0.000 1.257 97 S CA 0.823 59.019 58.200 -0.007 0.000 1.327 97 S CB -0.222 62.976 63.200 -0.003 0.000 1.856 97 S HN 0.209 8.513 8.310 -0.011 0.000 0.562 98 L N 2.140 123.361 121.223 -0.004 0.000 2.529 98 L HA 0.052 4.391 4.340 -0.003 0.000 0.223 98 L C 0.555 177.423 176.870 -0.004 0.000 1.113 98 L CA 0.632 55.470 54.840 -0.003 0.000 0.861 98 L CB 0.332 42.390 42.059 -0.001 0.000 1.012 98 L HN 0.058 8.286 8.230 -0.003 0.000 0.461 99 K N -1.346 119.051 120.400 -0.005 0.000 2.476 99 K HA -0.067 4.250 4.320 -0.004 0.000 0.263 99 K C -0.700 175.896 176.600 -0.006 0.000 1.086 99 K CA 0.858 57.142 56.287 -0.005 0.000 0.880 99 K CB 0.357 32.853 32.500 -0.007 0.000 1.128 99 K HN -0.432 7.773 8.250 -0.006 0.042 0.497 100 T N -2.858 111.692 114.554 -0.007 0.000 2.618 100 T HA 0.121 4.466 4.350 -0.008 0.000 0.293 100 T C -0.551 174.144 174.700 -0.008 0.000 1.093 100 T CA -1.068 61.027 62.100 -0.007 0.000 1.061 100 T CB 0.845 69.710 68.868 -0.005 0.000 1.498 100 T HN -0.245 7.991 8.240 -0.007 0.000 0.494 101 K N -0.023 120.372 120.400 -0.008 0.000 2.868 101 K HA 0.288 4.602 4.320 -0.010 0.000 0.304 101 K C -0.164 176.432 176.600 -0.006 0.000 1.007 101 K CA -1.068 55.214 56.287 -0.008 0.000 1.123 101 K CB 0.294 32.790 32.500 -0.008 0.000 1.408 101 K HN 0.079 8.325 8.250 -0.007 0.000 0.522 102 G N -2.613 106.184 108.800 -0.005 0.000 2.362 102 G HA2 0.218 4.177 3.960 -0.001 0.000 0.656 102 G HA3 0.218 4.177 3.960 -0.002 0.000 0.656 102 G C -1.220 173.678 174.900 -0.002 0.000 1.376 102 G CA -0.490 44.609 45.100 -0.002 0.000 0.971 102 G HN 0.640 8.926 8.290 -0.006 0.000 0.636 103 G N 0.047 108.847 108.800 0.001 0.000 2.694 103 G HA2 -0.191 3.771 3.960 0.004 0.000 0.247 103 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.247 103 G C -0.367 174.534 174.900 0.001 0.000 0.989 103 G CA 0.961 46.062 45.100 0.001 0.000 1.252 103 G HN 0.744 9.036 8.290 0.003 0.000 0.483 104 N N 0.313 119.016 118.700 0.005 0.000 2.844 104 N HA 0.123 4.864 4.740 0.002 0.000 0.347 104 N C -0.164 175.352 175.510 0.011 0.000 0.787 104 N CA 0.671 53.724 53.050 0.005 0.000 1.609 104 N CB 0.730 39.219 38.487 0.004 0.000 0.995 104 N HN 0.423 8.808 8.380 0.008 0.000 1.595 105 A N 1.786 124.617 122.820 0.018 0.000 3.176 105 A HA 0.317 4.654 4.320 0.029 0.000 0.265 105 A C -1.474 176.136 177.584 0.044 0.000 0.936 105 A CA -0.553 51.502 52.037 0.030 0.000 1.033 105 A CB 0.333 19.352 19.000 0.032 0.000 1.158 105 A HN 0.266 8.425 8.150 0.016 0.000 0.485 106 G N -0.564 108.259 108.800 0.039 0.000 2.801 106 G HA2 -0.211 3.772 3.960 0.038 0.000 0.686 106 G HA3 -0.211 3.789 3.960 0.066 0.000 0.686 106 G C -0.267 174.649 174.900 0.027 0.000 1.507 106 G CA -0.383 44.744 45.100 0.044 0.000 0.980 106 G HN -0.421 7.887 8.290 0.029 0.000 0.589 107 T N -3.475 111.090 114.554 0.018 0.000 2.990 107 T HA 0.056 4.410 4.350 0.006 0.000 0.249 107 T C 0.437 175.136 174.700 -0.002 0.000 1.039 107 T CA 0.373 62.477 62.100 0.007 0.000 1.036 107 T CB 1.019 69.890 68.868 0.004 0.000 0.994 107 T HN -0.217 8.035 8.240 0.021 0.000 0.489 108 K N -0.786 119.612 120.400 -0.002 0.000 2.608 108 K HA 0.236 4.538 4.320 -0.030 0.000 0.209 108 K C -0.713 175.864 176.600 -0.038 0.000 1.369 108 K CA -0.054 56.219 56.287 -0.022 0.000 1.029 108 K CB 1.356 33.845 32.500 -0.018 0.000 1.139 108 K HN -0.263 7.992 8.250 0.009 0.000 0.623 109 A N 0.142 122.956 122.820 -0.009 0.000 2.536 109 A HA 0.088 4.379 4.320 -0.050 0.000 0.219 109 A C -0.605 176.916 177.584 -0.105 0.000 1.926 109 A CA 0.779 52.815 52.037 -0.002 0.000 0.710 109 A CB 0.107 19.182 19.000 0.125 0.000 1.364 109 A HN -0.303 7.857 8.150 0.017 0.000 0.522 110 Y N -0.164 120.134 120.300 -0.003 0.000 2.352 110 Y HA 0.081 4.630 4.550 -0.003 0.000 0.339 110 Y C -1.473 174.425 175.900 -0.003 0.000 0.992 110 Y CA -0.441 57.657 58.100 -0.003 0.000 1.100 110 Y CB 1.203 39.661 38.460 -0.003 0.000 1.192 110 Y HN -0.085 8.353 8.280 0.263 0.000 0.458 111 N N 0.000 118.757 118.700 0.095 0.000 1.763 111 N HA 0.000 4.783 4.740 0.071 0.000 0.220 111 N CA 0.000 53.087 53.050 0.061 0.000 0.885 111 N CB 0.000 38.497 38.487 0.017 0.000 1.341 111 N HN 0.000 8.403 8.380 0.038 0.000 0.667