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 1m12_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDVYcEVcEF LVKEVTKLID NNKTEKEILD AFDKMcSKLP KSLSEEcQEV DATA SEQUENCE VDTYGSSILS ILLEEVSPEL VcSMLHLcSG LVPR 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 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 D N 3.510 123.919 120.400 0.015 0.000 2.348 2 D HA 0.048 4.714 4.640 0.044 0.000 0.259 2 D C 0.804 177.112 176.300 0.014 0.000 1.296 2 D CA -0.284 53.740 54.000 0.039 0.000 0.931 2 D CB 0.387 41.230 40.800 0.071 0.000 1.067 2 D HN -0.177 8.203 8.370 0.018 0.000 0.503 3 V N 3.089 122.970 119.914 -0.055 0.000 3.026 3 V HA -0.308 3.760 4.120 -0.086 0.000 0.265 3 V C 0.154 176.161 176.094 -0.145 0.000 1.121 3 V CA 2.006 64.228 62.300 -0.130 0.000 1.142 3 V CB 0.084 31.774 31.823 -0.221 0.000 0.730 3 V HN 0.065 8.217 8.190 -0.063 0.000 0.503 4 Y N -0.355 119.930 120.300 -0.026 0.000 2.220 4 Y HA -0.258 4.271 4.550 -0.035 0.000 0.291 4 Y C 1.717 177.597 175.900 -0.033 0.000 1.129 4 Y CA 4.074 62.153 58.100 -0.036 0.000 1.161 4 Y CB -0.475 37.957 38.460 -0.046 0.000 0.997 4 Y HN -0.815 7.729 8.280 0.091 -0.210 0.522 5 c N -0.536 118.144 118.600 0.134 0.000 2.413 5 c HA -0.227 4.380 4.570 0.062 0.000 0.276 5 c C 2.074 176.199 174.090 0.057 0.000 1.248 5 c CA 3.147 59.519 56.329 0.071 0.000 1.742 5 c CB -1.852 40.687 42.510 0.049 0.000 2.017 5 c HN -0.215 8.360 8.230 0.143 -0.259 0.481 6 E N -0.032 120.192 120.200 0.040 0.000 2.085 6 E HA -0.349 4.031 4.350 0.050 0.000 0.194 6 E C 2.266 178.906 176.600 0.067 0.000 0.994 6 E CA 3.308 59.731 56.400 0.038 0.000 0.801 6 E CB -0.510 29.189 29.700 -0.001 0.000 0.743 6 E HN -0.712 7.665 8.360 0.030 0.000 0.453 7 V N -0.538 119.402 119.914 0.042 0.000 2.379 7 V HA -0.360 3.814 4.120 0.090 0.000 0.245 7 V C 1.875 178.040 176.094 0.120 0.000 1.044 7 V CA 4.003 66.344 62.300 0.068 0.000 1.036 7 V CB -0.606 31.218 31.823 0.001 0.000 0.664 7 V HN -0.604 7.595 8.190 0.015 0.000 0.453 8 c N 0.924 119.576 118.600 0.087 0.000 2.413 8 c HA -0.438 4.164 4.570 0.052 0.000 0.277 8 c C 2.000 176.127 174.090 0.061 0.000 1.265 8 c CA 4.173 60.537 56.329 0.059 0.000 1.752 8 c CB -1.784 40.740 42.510 0.023 0.000 1.998 8 c HN 0.148 8.429 8.230 0.085 0.000 0.489 9 E N -0.027 120.216 120.200 0.071 0.000 2.208 9 E HA -0.194 4.171 4.350 0.025 0.000 0.193 9 E C 2.209 178.845 176.600 0.060 0.000 0.988 9 E CA 2.755 59.186 56.400 0.052 0.000 0.828 9 E CB -0.594 29.137 29.700 0.052 0.000 0.763 9 E HN -0.382 8.018 8.360 0.077 0.006 0.478 10 F N 2.176 122.119 119.950 -0.012 0.000 2.113 10 F HA -0.279 4.243 4.527 -0.009 0.000 0.297 10 F C 1.370 177.161 175.800 -0.016 0.000 1.103 10 F CA 3.835 61.826 58.000 -0.015 0.000 1.248 10 F CB 0.284 39.269 39.000 -0.025 0.000 0.999 10 F HN -0.557 7.774 8.300 0.245 0.117 0.475 11 L N -1.259 120.036 121.223 0.121 0.000 2.046 11 L HA -0.432 3.901 4.340 -0.012 0.000 0.208 11 L C 2.302 179.133 176.870 -0.066 0.000 1.077 11 L CA 3.344 58.187 54.840 0.005 0.000 0.747 11 L CB -0.435 41.632 42.059 0.013 0.000 0.896 11 L HN 0.404 8.772 8.230 0.230 0.000 0.432 12 V N -0.338 119.555 119.914 -0.035 0.000 2.287 12 V HA -0.580 3.542 4.120 0.004 0.000 0.248 12 V C 1.507 177.550 176.094 -0.084 0.000 1.053 12 V CA 4.849 67.132 62.300 -0.029 0.000 1.027 12 V CB -0.538 31.280 31.823 -0.009 0.000 0.646 12 V HN -0.174 8.014 8.190 -0.003 0.000 0.447 13 K N 0.139 120.449 120.400 -0.150 0.000 2.032 13 K HA -0.391 3.860 4.320 -0.116 0.000 0.209 13 K C 2.155 178.614 176.600 -0.235 0.000 1.048 13 K CA 3.509 59.684 56.287 -0.187 0.000 0.927 13 K CB -0.229 32.131 32.500 -0.234 0.000 0.712 13 K HN -0.019 8.036 8.250 -0.146 0.108 0.441 14 E N -1.083 118.891 120.200 -0.377 0.000 2.106 14 E HA -0.222 3.966 4.350 -0.270 0.000 0.192 14 E C 2.506 179.045 176.600 -0.102 0.000 0.984 14 E CA 2.359 58.579 56.400 -0.300 0.000 0.806 14 E CB -0.118 29.327 29.700 -0.425 0.000 0.750 14 E HN -0.167 7.889 8.360 -0.507 0.000 0.458 15 V N -0.843 119.042 119.914 -0.049 0.000 2.307 15 V HA -0.378 3.790 4.120 0.081 0.000 0.245 15 V C 1.895 177.994 176.094 0.008 0.000 1.045 15 V CA 4.732 67.056 62.300 0.041 0.000 1.024 15 V CB -0.310 31.574 31.823 0.101 0.000 0.651 15 V HN 0.593 8.541 8.190 -0.084 0.191 0.449 16 T N -1.467 113.077 114.554 -0.017 0.000 2.788 16 T HA -0.443 3.906 4.350 -0.003 0.000 0.268 16 T C 1.509 176.197 174.700 -0.020 0.000 1.044 16 T CA 4.952 67.043 62.100 -0.015 0.000 1.139 16 T CB -0.177 68.678 68.868 -0.022 0.000 0.867 16 T HN 0.378 8.598 8.240 -0.033 0.000 0.454 17 K N 2.009 122.387 120.400 -0.035 0.000 2.147 17 K HA -0.229 4.250 4.320 -0.025 -0.174 0.205 17 K C 1.933 178.524 176.600 -0.015 0.000 1.049 17 K CA 2.913 59.182 56.287 -0.029 0.000 0.936 17 K CB -0.286 32.188 32.500 -0.044 0.000 0.722 17 K HN -0.673 7.538 8.250 -0.055 0.006 0.446 18 L N -2.188 119.030 121.223 -0.007 0.000 2.109 18 L HA -0.246 4.096 4.340 0.004 0.000 0.207 18 L C 1.972 178.842 176.870 0.000 0.000 1.086 18 L CA 2.878 57.721 54.840 0.005 0.000 0.760 18 L CB -0.342 41.732 42.059 0.025 0.000 0.910 18 L HN -0.668 7.432 8.230 -0.011 0.123 0.437 19 I N -0.117 120.453 120.570 -0.000 0.000 2.439 19 I HA -0.391 3.776 4.170 -0.005 0.000 0.251 19 I C 2.806 178.920 176.117 -0.005 0.000 1.139 19 I CA 3.696 64.994 61.300 -0.003 0.000 1.438 19 I CB -0.114 37.886 38.000 -0.000 0.000 1.085 19 I HN 0.301 8.387 8.210 0.001 0.125 0.427 20 D N 0.278 120.674 120.400 -0.007 0.000 2.277 20 D HA -0.120 4.516 4.640 -0.006 0.000 0.208 20 D C 1.227 177.523 176.300 -0.006 0.000 0.962 20 D CA 2.787 56.783 54.000 -0.007 0.000 0.865 20 D CB -0.269 40.525 40.800 -0.010 0.000 0.939 20 D HN 0.477 8.619 8.370 -0.008 0.223 0.510 21 N N -1.419 117.278 118.700 -0.005 0.000 2.398 21 N HA -0.072 4.666 4.740 -0.004 0.000 0.188 21 N C -0.675 174.832 175.510 -0.004 0.000 1.122 21 N CA -0.740 52.308 53.050 -0.004 0.000 0.866 21 N CB 0.579 39.065 38.487 -0.002 0.000 0.970 21 N HN -0.442 7.786 8.380 -0.005 0.149 0.462 22 N N -2.997 115.700 118.700 -0.005 0.000 2.924 22 N HA -0.423 4.313 4.740 -0.007 0.000 0.246 22 N C -1.850 173.654 175.510 -0.009 0.000 1.120 22 N CA 1.515 54.561 53.050 -0.007 0.000 0.691 22 N CB -1.285 37.198 38.487 -0.006 0.000 1.036 22 N HN -0.484 7.707 8.380 -0.006 0.186 0.557 23 K N -1.498 118.895 120.400 -0.010 0.000 2.098 23 K HA 0.297 4.609 4.320 -0.014 0.000 0.258 23 K C 0.306 176.892 176.600 -0.023 0.000 0.973 23 K CA -0.990 55.288 56.287 -0.015 0.000 0.898 23 K CB 1.194 33.685 32.500 -0.014 0.000 1.057 23 K HN -0.533 7.712 8.250 -0.009 0.000 0.447 24 T N -0.225 114.311 114.554 -0.029 0.000 2.754 24 T HA 0.048 4.380 4.350 -0.030 0.000 0.286 24 T C 0.868 175.535 174.700 -0.054 0.000 0.997 24 T CA -0.979 61.100 62.100 -0.035 0.000 0.982 24 T CB 1.727 70.575 68.868 -0.033 0.000 1.027 24 T HN 0.127 8.351 8.240 -0.027 0.000 0.529 25 E N 1.658 121.824 120.200 -0.058 0.000 2.051 25 E HA -0.355 3.938 4.350 -0.095 0.000 0.192 25 E C 2.042 178.573 176.600 -0.116 0.000 0.991 25 E CA 3.980 60.329 56.400 -0.085 0.000 0.799 25 E CB -0.042 29.618 29.700 -0.067 0.000 0.748 25 E HN 0.485 8.818 8.360 -0.046 0.000 0.449 26 K N -1.370 118.978 120.400 -0.087 0.000 2.152 26 K HA -0.303 3.957 4.320 -0.100 0.000 0.206 26 K C 2.751 179.291 176.600 -0.101 0.000 1.048 26 K CA 2.705 58.939 56.287 -0.088 0.000 0.933 26 K CB -0.484 31.983 32.500 -0.056 0.000 0.721 26 K HN -0.283 7.928 8.250 -0.066 0.000 0.447 27 E N -1.174 118.974 120.200 -0.087 0.000 2.112 27 E HA -0.195 4.119 4.350 -0.059 0.000 0.190 27 E C 2.438 178.968 176.600 -0.116 0.000 0.979 27 E CA 2.534 58.889 56.400 -0.075 0.000 0.814 27 E CB -0.199 29.474 29.700 -0.044 0.000 0.762 27 E HN -0.666 7.525 8.360 -0.075 0.123 0.460 28 I N -0.428 120.040 120.570 -0.171 0.000 2.286 28 I HA -0.494 3.601 4.170 -0.125 0.000 0.248 28 I C 1.868 177.585 176.117 -0.666 0.000 1.115 28 I CA 4.145 65.279 61.300 -0.277 0.000 1.392 28 I CB -0.496 37.354 38.000 -0.251 0.000 1.065 28 I HN -0.602 7.435 8.210 -0.149 0.084 0.418 29 L N -3.055 117.795 121.223 -0.621 0.000 2.217 29 L HA -0.326 3.193 4.340 -1.367 0.000 0.211 29 L C 1.004 177.717 176.870 -0.261 0.000 1.107 29 L CA 2.694 57.126 54.840 -0.679 0.000 0.783 29 L CB -0.620 41.219 42.059 -0.367 0.000 0.919 29 L HN -0.414 7.566 8.230 -0.408 0.005 0.442 30 D N -1.408 118.900 120.400 -0.153 0.000 2.097 30 D HA -0.180 4.450 4.640 -0.016 0.000 0.197 30 D C 2.149 178.469 176.300 0.033 0.000 0.984 30 D CA 3.052 57.031 54.000 -0.036 0.000 0.826 30 D CB 0.969 41.750 40.800 -0.032 0.000 0.973 30 D HN -0.700 7.434 8.370 -0.181 0.127 0.460 31 A N -0.155 122.691 122.820 0.043 0.000 2.067 31 A HA -0.165 4.217 4.320 0.104 0.000 0.219 31 A C 2.103 179.859 177.584 0.288 0.000 1.158 31 A CA 2.602 54.722 52.037 0.138 0.000 0.661 31 A CB -0.740 18.342 19.000 0.136 0.000 0.801 31 A HN 0.162 8.298 8.150 -0.023 0.000 0.452 32 F N -2.864 117.107 119.950 0.035 0.000 2.481 32 F HA -0.280 4.280 4.527 0.055 0.000 0.297 32 F C 1.207 177.030 175.800 0.039 0.000 1.095 32 F CA 0.351 58.377 58.000 0.043 0.000 1.465 32 F CB -1.133 37.892 39.000 0.041 0.000 1.098 32 F HN -0.465 7.876 8.300 0.286 0.130 0.585 33 D N -2.133 118.397 120.400 0.217 0.000 2.333 33 D HA -0.059 4.651 4.640 0.117 0.000 0.208 33 D C 0.546 176.901 176.300 0.090 0.000 0.984 33 D CA 1.884 55.959 54.000 0.124 0.000 0.873 33 D CB 0.671 41.525 40.800 0.090 0.000 0.935 33 D HN -0.575 7.816 8.370 0.208 0.104 0.521 34 K N -5.146 115.314 120.400 0.100 0.000 2.533 34 K HA 0.302 4.655 4.320 0.054 0.000 0.202 34 K C -0.240 176.408 176.600 0.080 0.000 1.096 34 K CA -0.363 55.967 56.287 0.072 0.000 1.056 34 K CB 0.830 33.367 32.500 0.062 0.000 0.890 34 K HN -0.037 8.138 8.250 0.132 0.154 0.552 35 M N -0.514 119.148 119.600 0.102 0.000 2.248 35 M HA -0.078 4.479 4.480 0.128 0.000 0.265 35 M C 1.266 177.606 176.300 0.067 0.000 1.079 35 M CA 3.084 58.451 55.300 0.111 0.000 1.150 35 M CB 0.967 33.643 32.600 0.127 0.000 1.366 35 M HN -0.572 7.791 8.290 0.121 0.000 0.433 36 c N -1.220 117.390 118.600 0.016 0.000 2.460 36 c HA -0.190 4.348 4.570 -0.053 0.000 0.291 36 c C 1.485 175.557 174.090 -0.031 0.000 1.493 36 c CA 1.303 57.614 56.329 -0.030 0.000 1.748 36 c CB -1.967 40.518 42.510 -0.041 0.000 1.656 36 c HN 0.446 8.686 8.230 0.016 0.000 0.576 37 S N -1.213 114.488 115.700 0.002 0.000 2.701 37 S HA -0.054 4.407 4.470 -0.015 0.000 0.220 37 S C -0.058 174.539 174.600 -0.005 0.000 0.954 37 S CA 1.161 59.360 58.200 -0.001 0.000 0.936 37 S CB -1.198 62.013 63.200 0.018 0.000 0.777 37 S HN 0.222 8.405 8.310 0.027 0.143 0.518 38 K N -0.868 119.523 120.400 -0.015 0.000 2.413 38 K HA 0.129 4.449 4.320 -0.000 0.000 0.204 38 K C -1.058 175.466 176.600 -0.127 0.000 1.041 38 K CA 0.016 56.295 56.287 -0.013 0.000 1.082 38 K CB 1.059 33.618 32.500 0.098 0.000 0.871 38 K HN -0.411 7.720 8.250 -0.024 0.104 0.535 39 L N 0.529 121.641 121.223 -0.185 0.000 2.346 39 L HA 0.428 4.587 4.340 -0.303 0.000 0.274 39 L C -2.061 174.716 176.870 -0.156 0.000 1.007 39 L CA -3.090 51.593 54.840 -0.261 0.000 0.818 39 L CB 0.089 41.936 42.059 -0.354 0.000 1.284 39 L HN -0.805 7.287 8.230 -0.137 0.056 0.424 40 P HA -0.103 4.273 4.420 -0.075 0.000 0.269 40 P C 0.078 177.325 177.300 -0.088 0.000 1.205 40 P CA -0.528 62.516 63.100 -0.094 0.000 0.780 40 P CB 0.852 32.500 31.700 -0.086 0.000 0.858 41 K N 1.536 121.897 120.400 -0.066 0.000 2.360 41 K HA -0.315 3.969 4.320 -0.060 0.000 0.201 41 K C 2.099 178.660 176.600 -0.066 0.000 1.046 41 K CA 2.262 58.513 56.287 -0.059 0.000 0.945 41 K CB -0.104 32.371 32.500 -0.043 0.000 0.750 41 K HN 0.353 8.569 8.250 -0.056 0.000 0.464 42 S N -2.075 113.582 115.700 -0.072 0.000 2.515 42 S HA -0.126 4.306 4.470 -0.064 0.000 0.231 42 S C 0.675 175.218 174.600 -0.095 0.000 0.987 42 S CA 1.843 59.998 58.200 -0.074 0.000 0.936 42 S CB -0.314 62.845 63.200 -0.069 0.000 0.766 42 S HN -0.109 8.107 8.310 -0.071 0.051 0.528 43 L N -2.562 118.594 121.223 -0.112 0.000 2.766 43 L HA 0.443 5.051 4.340 -0.147 -0.356 0.242 43 L C -0.019 176.777 176.870 -0.123 0.000 1.136 43 L CA -1.088 53.669 54.840 -0.138 0.000 0.933 43 L CB 0.514 42.472 42.059 -0.169 0.000 1.241 43 L HN -0.685 7.428 8.230 -0.110 0.051 0.522 44 S N 1.348 116.990 115.700 -0.098 0.000 2.434 44 S HA -0.527 3.894 4.470 -0.080 0.000 0.240 44 S C 1.841 176.403 174.600 -0.063 0.000 1.052 44 S CA 3.719 61.874 58.200 -0.075 0.000 1.198 44 S CB 0.039 63.207 63.200 -0.054 0.000 1.124 44 S HN -0.695 7.385 8.310 -0.092 0.175 0.426 45 E N -0.771 119.396 120.200 -0.055 0.000 2.049 45 E HA -0.400 3.940 4.350 -0.016 0.000 0.198 45 E C 2.385 178.967 176.600 -0.029 0.000 1.007 45 E CA 3.148 59.528 56.400 -0.033 0.000 0.809 45 E CB -0.400 29.281 29.700 -0.031 0.000 0.749 45 E HN 0.505 8.831 8.360 -0.056 0.000 0.450 46 E N -3.249 116.901 120.200 -0.084 0.000 2.267 46 E HA -0.234 4.103 4.350 -0.021 0.000 0.197 46 E C 1.941 178.531 176.600 -0.017 0.000 0.998 46 E CA 3.096 59.427 56.400 -0.115 0.000 0.830 46 E CB -0.744 28.716 29.700 -0.399 0.000 0.751 46 E HN 0.511 8.802 8.360 -0.115 0.000 0.491 47 c N -1.141 117.434 118.600 -0.041 0.000 2.486 47 c HA -0.042 4.530 4.570 0.003 0.000 0.279 47 c C 1.506 175.602 174.090 0.009 0.000 1.302 47 c CA 2.148 58.465 56.329 -0.021 0.000 1.720 47 c CB -1.050 41.420 42.510 -0.066 0.000 2.030 47 c HN -0.409 7.629 8.230 -0.068 0.151 0.490 48 Q N 2.762 122.566 119.800 0.007 0.000 2.112 48 Q HA -0.376 4.052 4.340 0.011 -0.081 0.206 48 Q C 2.507 178.544 176.000 0.062 0.000 0.987 48 Q CA 3.179 58.996 55.803 0.024 0.000 0.858 48 Q CB -0.566 28.185 28.738 0.022 0.000 0.905 48 Q HN -0.293 7.897 8.270 -0.008 0.075 0.420 49 E N -1.584 118.675 120.200 0.098 0.000 2.072 49 E HA -0.236 4.181 4.350 0.110 0.000 0.191 49 E C 2.481 179.207 176.600 0.211 0.000 0.985 49 E CA 2.694 59.182 56.400 0.148 0.000 0.801 49 E CB -0.231 29.587 29.700 0.198 0.000 0.750 49 E HN -0.476 7.937 8.360 0.088 0.000 0.452 50 V N 0.467 120.516 119.914 0.226 0.000 2.270 50 V HA -0.358 4.011 4.120 0.415 0.000 0.245 50 V C 2.290 178.503 176.094 0.199 0.000 1.043 50 V CA 3.766 66.223 62.300 0.263 0.000 1.014 50 V CB -0.429 31.499 31.823 0.175 0.000 0.645 50 V HN -0.549 7.679 8.190 0.193 0.078 0.447 51 V N 1.522 121.474 119.914 0.064 0.000 2.261 51 V HA -0.647 3.442 4.120 -0.052 0.000 0.246 51 V C 1.683 177.829 176.094 0.087 0.000 1.047 51 V CA 4.779 67.062 62.300 -0.028 0.000 1.015 51 V CB -0.323 31.379 31.823 -0.202 0.000 0.642 51 V HN 0.627 8.726 8.190 0.039 0.115 0.446 52 D N -2.600 117.848 120.400 0.081 0.000 2.117 52 D HA -0.194 4.506 4.640 0.099 0.000 0.197 52 D C 2.040 178.361 176.300 0.036 0.000 0.987 52 D CA 3.024 57.069 54.000 0.075 0.000 0.829 52 D CB -0.383 40.450 40.800 0.056 0.000 0.961 52 D HN 0.060 8.363 8.370 0.065 0.106 0.460 53 T N 0.189 114.754 114.554 0.018 0.000 2.939 53 T HA -0.051 4.194 4.350 -0.175 0.000 0.254 53 T C 0.918 175.411 174.700 -0.345 0.000 1.041 53 T CA 2.666 64.662 62.100 -0.173 0.000 1.142 53 T CB 1.120 69.871 68.868 -0.195 0.000 0.874 53 T HN -0.186 7.998 8.240 0.084 0.107 0.452 54 Y N 0.192 120.514 120.300 0.037 0.000 2.751 54 Y HA 0.366 4.934 4.550 0.031 0.000 0.289 54 Y C 0.736 176.683 175.900 0.078 0.000 1.110 54 Y CA -0.763 57.361 58.100 0.039 0.000 1.251 54 Y CB -0.422 38.051 38.460 0.022 0.000 1.178 54 Y HN 0.176 8.492 8.280 0.260 0.120 0.540 55 G N 0.912 109.830 108.800 0.198 0.000 2.439 55 G HA2 -0.223 3.954 3.960 0.362 0.000 0.212 55 G HA3 -0.223 4.047 3.960 0.376 -0.084 0.212 55 G C 0.350 175.401 174.900 0.252 0.000 1.199 55 G CA 1.750 47.039 45.100 0.315 0.000 0.807 55 G HN -0.433 7.860 8.290 0.125 0.071 0.537 56 S N 0.841 116.624 115.700 0.138 0.000 2.423 56 S HA -0.277 4.232 4.470 0.065 0.000 0.231 56 S C 1.842 176.487 174.600 0.074 0.000 1.014 56 S CA 3.386 61.631 58.200 0.075 0.000 0.965 56 S CB -0.503 62.714 63.200 0.029 0.000 0.785 56 S HN 0.438 8.812 8.310 0.108 0.000 0.495 57 S N 2.266 118.018 115.700 0.087 0.000 2.362 57 S HA -0.206 4.297 4.470 0.056 0.000 0.221 57 S C 1.510 176.176 174.600 0.109 0.000 1.032 57 S CA 2.787 61.039 58.200 0.087 0.000 0.973 57 S CB -0.341 62.921 63.200 0.103 0.000 0.849 57 S HN -0.284 8.055 8.310 0.090 0.025 0.465 58 I N 2.578 123.239 120.570 0.152 0.000 2.099 58 I HA -0.442 3.790 4.170 0.103 0.000 0.239 58 I C 1.515 177.699 176.117 0.112 0.000 1.066 58 I CA 3.988 65.367 61.300 0.131 0.000 1.324 58 I CB -0.127 37.966 38.000 0.155 0.000 1.037 58 I HN -0.853 7.471 8.210 0.190 0.000 0.401 59 L N -2.276 119.032 121.223 0.141 0.000 2.261 59 L HA -0.338 4.062 4.340 0.100 0.000 0.216 59 L C 1.768 178.669 176.870 0.051 0.000 1.114 59 L CA 2.954 57.853 54.840 0.099 0.000 0.777 59 L CB -0.644 41.465 42.059 0.084 0.000 0.910 59 L HN -0.530 7.812 8.230 0.187 0.000 0.440 60 S N -1.219 114.512 115.700 0.050 0.000 2.406 60 S HA -0.196 4.284 4.470 0.017 0.000 0.224 60 S C 1.626 176.242 174.600 0.026 0.000 1.030 60 S CA 3.303 61.520 58.200 0.028 0.000 0.958 60 S CB 0.181 63.396 63.200 0.025 0.000 0.811 60 S HN -0.670 7.518 8.310 0.068 0.162 0.489 61 I N 1.194 121.785 120.570 0.034 0.000 2.202 61 I HA -0.434 3.747 4.170 0.019 0.000 0.242 61 I C 1.855 177.986 176.117 0.023 0.000 1.091 61 I CA 2.981 64.296 61.300 0.026 0.000 1.368 61 I CB -0.385 37.633 38.000 0.030 0.000 1.058 61 I HN -0.249 7.989 8.210 0.047 0.000 0.410 62 L N -0.976 120.264 121.223 0.029 0.000 2.137 62 L HA -0.335 4.017 4.340 0.020 0.000 0.213 62 L C 2.562 179.441 176.870 0.014 0.000 1.085 62 L CA 3.301 58.155 54.840 0.023 0.000 0.760 62 L CB -0.411 41.666 42.059 0.030 0.000 0.893 62 L HN -0.492 7.761 8.230 0.039 0.000 0.434 63 L N -4.089 117.142 121.223 0.013 0.000 2.478 63 L HA -0.227 4.115 4.340 0.004 0.000 0.223 63 L C 1.095 177.968 176.870 0.005 0.000 1.140 63 L CA 1.356 56.200 54.840 0.006 0.000 0.842 63 L CB -0.611 41.450 42.059 0.003 0.000 0.953 63 L HN -0.794 7.424 8.230 0.016 0.021 0.452 64 E N -1.425 118.779 120.200 0.007 0.000 2.320 64 E HA 0.034 4.387 4.350 0.004 0.000 0.189 64 E C -1.014 175.589 176.600 0.005 0.000 1.100 64 E CA -0.770 55.634 56.400 0.006 0.000 1.009 64 E CB -1.279 28.425 29.700 0.007 0.000 1.145 64 E HN -0.058 8.117 8.360 0.010 0.192 0.454 65 E N -4.874 115.329 120.200 0.005 0.000 2.494 65 E HA -0.463 3.889 4.350 0.004 0.000 0.249 65 E C -1.236 175.367 176.600 0.005 0.000 1.184 65 E CA 1.220 57.622 56.400 0.004 0.000 0.727 65 E CB -2.218 27.484 29.700 0.003 0.000 1.281 65 E HN -0.313 7.908 8.360 0.005 0.142 0.405 66 V N -0.334 119.584 119.914 0.007 0.000 2.644 66 V HA 0.036 4.160 4.120 0.007 0.000 0.295 66 V C 0.054 176.153 176.094 0.008 0.000 1.053 66 V CA -0.366 61.939 62.300 0.008 0.000 0.987 66 V CB 1.870 33.699 31.823 0.010 0.000 1.006 66 V HN -0.818 7.346 8.190 0.008 0.030 0.472 67 S N 7.279 122.983 115.700 0.007 0.000 2.558 67 S HA -0.044 4.429 4.470 0.004 0.000 0.288 67 S C -0.889 173.715 174.600 0.007 0.000 1.318 67 S CA -0.797 57.406 58.200 0.006 0.000 1.056 67 S CB -0.629 62.575 63.200 0.006 0.000 0.853 67 S HN 0.288 8.602 8.310 0.007 0.000 0.505 68 P HA -0.140 4.285 4.420 0.008 0.000 0.217 68 P C 1.357 178.661 177.300 0.006 0.000 1.150 68 P CA 2.111 65.213 63.100 0.004 0.000 0.832 68 P CB 0.336 32.035 31.700 -0.003 0.000 0.787 69 E N -2.176 118.027 120.200 0.006 0.000 2.285 69 E HA -0.090 4.445 4.350 0.008 -0.181 0.194 69 E C 1.370 177.976 176.600 0.011 0.000 0.997 69 E CA 1.264 57.669 56.400 0.008 0.000 0.845 69 E CB -1.020 28.685 29.700 0.007 0.000 0.782 69 E HN 0.588 8.937 8.360 0.004 0.014 0.491 70 L N -1.887 119.343 121.223 0.011 0.000 2.376 70 L HA -0.202 4.148 4.340 0.017 0.000 0.219 70 L C 1.508 178.387 176.870 0.015 0.000 1.133 70 L CA 1.929 56.777 54.840 0.015 0.000 0.816 70 L CB -0.328 41.740 42.059 0.014 0.000 0.933 70 L HN -0.711 7.379 8.230 0.010 0.146 0.449 71 V N 0.771 120.693 119.914 0.013 0.000 2.244 71 V HA -0.425 3.703 4.120 0.012 0.000 0.244 71 V C 1.363 177.458 176.094 0.002 0.000 1.042 71 V CA 4.760 67.067 62.300 0.011 0.000 1.006 71 V CB -0.619 31.215 31.823 0.017 0.000 0.641 71 V HN -0.641 7.388 8.190 0.012 0.168 0.446 72 c N -3.116 115.484 118.600 0.000 0.000 2.419 72 c HA -0.173 4.373 4.570 -0.040 0.000 0.281 72 c C 2.483 176.575 174.090 0.002 0.000 1.336 72 c CA 2.423 58.744 56.329 -0.013 0.000 1.770 72 c CB -2.109 40.399 42.510 -0.002 0.000 1.929 72 c HN -0.071 8.162 8.230 0.006 0.000 0.509 73 S N 0.304 116.016 115.700 0.020 0.000 2.395 73 S HA -0.166 4.330 4.470 0.044 0.000 0.225 73 S C 2.382 177.036 174.600 0.090 0.000 1.027 73 S CA 3.549 61.776 58.200 0.045 0.000 0.965 73 S CB -0.016 63.205 63.200 0.035 0.000 0.812 73 S HN -0.729 7.567 8.310 0.016 0.024 0.482 74 M N 1.534 121.167 119.600 0.054 0.000 2.156 74 M HA -0.214 4.319 4.480 0.090 0.000 0.264 74 M C 1.590 177.858 176.300 -0.053 0.000 1.067 74 M CA 3.619 58.941 55.300 0.036 0.000 1.131 74 M CB 0.793 33.394 32.600 0.001 0.000 1.368 74 M HN -0.015 8.293 8.290 0.030 0.000 0.416 75 L N -4.650 116.543 121.223 -0.051 0.000 2.737 75 L HA -0.151 4.098 4.340 -0.152 0.000 0.246 75 L C -0.619 176.213 176.870 -0.062 0.000 1.153 75 L CA -0.219 54.556 54.840 -0.108 0.000 0.920 75 L CB -1.587 40.407 42.059 -0.108 0.000 1.090 75 L HN -0.529 7.687 8.230 -0.023 0.000 0.430 76 H N -6.431 112.609 119.070 -0.051 0.000 2.932 76 H HA -0.379 4.151 4.556 -0.045 0.000 0.290 76 H C -0.100 175.162 175.328 -0.111 0.000 1.108 76 H CA 0.710 56.723 56.048 -0.058 0.000 1.172 76 H CB -1.947 27.795 29.762 -0.033 0.000 1.325 76 H HN -0.615 7.644 8.280 0.202 0.142 0.354 77 L N -2.061 119.133 121.223 -0.049 0.000 2.492 77 L HA -0.013 4.193 4.340 -0.224 0.000 0.223 77 L C -0.056 176.767 176.870 -0.079 0.000 1.132 77 L CA 0.726 55.463 54.840 -0.172 0.000 0.850 77 L CB 0.691 42.569 42.059 -0.300 0.000 0.966 77 L HN -0.624 7.516 8.230 -0.045 0.062 0.454 78 c N -0.430 118.155 118.600 -0.025 0.000 3.003 78 c HA 0.326 4.897 4.570 0.001 0.000 0.241 78 c C -0.213 173.874 174.090 -0.005 0.000 1.224 78 c CA -1.754 54.573 56.329 -0.004 0.000 1.560 78 c CB -2.510 40.004 42.510 0.006 0.000 1.768 78 c HN -0.644 7.535 8.230 -0.004 0.049 0.440 79 S N 2.938 118.626 115.700 -0.019 0.000 2.614 79 S HA -0.197 4.235 4.470 -0.062 0.000 0.251 79 S C 0.172 174.755 174.600 -0.029 0.000 1.388 79 S CA 0.781 58.957 58.200 -0.041 0.000 0.973 79 S CB 0.567 63.738 63.200 -0.048 0.000 0.926 79 S HN 0.139 8.437 8.310 -0.021 0.000 0.580 80 G N 0.780 109.555 108.800 -0.040 0.000 3.107 80 G HA2 0.125 4.076 3.960 -0.016 0.000 0.232 80 G HA3 0.125 4.068 3.960 -0.028 0.000 0.232 80 G C -1.425 173.461 174.900 -0.024 0.000 1.339 80 G CA -0.981 44.103 45.100 -0.026 0.000 1.033 80 G HN 0.185 8.439 8.290 -0.060 0.000 0.567 81 L N 2.032 123.244 121.223 -0.018 0.000 2.803 81 L HA 0.015 4.347 4.340 -0.013 0.000 0.241 81 L C -0.874 175.984 176.870 -0.020 0.000 1.404 81 L CA -0.375 54.455 54.840 -0.015 0.000 1.211 81 L CB -0.329 41.724 42.059 -0.011 0.000 1.585 81 L HN 0.131 8.351 8.230 -0.016 0.000 0.430 82 V N -1.454 118.444 119.914 -0.027 0.000 3.009 82 V HA -0.236 3.861 4.120 -0.038 0.000 0.267 82 V C -1.002 175.079 176.094 -0.022 0.000 0.967 82 V CA -0.641 61.640 62.300 -0.031 0.000 1.157 82 V CB -0.551 31.251 31.823 -0.035 0.000 0.806 82 V HN -0.214 7.857 8.190 -0.030 0.101 0.452 83 P HA -0.010 4.403 4.420 -0.013 0.000 0.242 83 P C -0.642 176.649 177.300 -0.014 0.000 1.197 83 P CA 0.772 63.863 63.100 -0.015 0.000 0.765 83 P CB 0.278 31.970 31.700 -0.013 0.000 0.936 84 R N 0.000 120.489 120.500 -0.018 0.000 2.786 84 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 84 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 84 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 84 R HN 0.000 8.168 8.270 -0.022 0.089 0.535