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 1rgf_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 4.651 4.640 0.018 0.000 0.175 1 D C 0.000 176.335 176.300 0.058 0.000 2.045 1 D CA 0.000 54.019 54.000 0.032 0.000 0.868 1 D CB 0.000 40.824 40.800 0.040 0.000 0.688 2 V N 0.696 120.648 119.914 0.063 0.000 2.488 2 V HA -0.027 4.275 4.120 0.145 -0.096 0.277 2 V C 0.751 176.917 176.094 0.121 0.000 1.046 2 V CA 0.131 62.503 62.300 0.119 0.000 0.986 2 V CB 0.691 32.609 31.823 0.159 0.000 0.989 2 V HN 0.147 8.368 8.190 0.051 0.000 0.475 3 S N 7.167 122.946 115.700 0.132 0.000 2.603 3 S HA -0.041 4.479 4.470 0.083 0.000 0.229 3 S C 0.169 174.824 174.600 0.091 0.000 0.972 3 S CA 0.815 59.075 58.200 0.100 0.000 0.935 3 S CB 0.395 63.647 63.200 0.087 0.000 0.769 3 S HN 0.842 9.253 8.310 0.168 0.000 0.536 4 G N 0.330 109.195 108.800 0.109 0.000 2.340 4 G HA2 -0.176 3.833 3.960 0.082 0.000 0.282 4 G HA3 -0.176 3.829 3.960 0.075 0.000 0.282 4 G C -3.132 171.831 174.900 0.105 0.000 1.312 4 G CA -0.355 44.800 45.100 0.091 0.000 0.942 4 G HN -0.646 7.650 8.290 0.138 0.076 0.495 5 T N 1.599 116.199 114.554 0.076 0.000 2.888 5 T HA 0.770 5.363 4.350 0.080 -0.195 0.284 5 T C -1.136 173.593 174.700 0.049 0.000 1.017 5 T CA -0.679 61.460 62.100 0.065 0.000 1.022 5 T CB 2.418 71.312 68.868 0.043 0.000 1.013 5 T HN -0.023 8.253 8.240 0.061 0.000 0.465 6 V N 3.317 123.255 119.914 0.039 0.000 2.709 6 V HA 0.385 4.511 4.120 0.010 0.000 0.308 6 V C -1.956 174.130 176.094 -0.014 0.000 1.062 6 V CA -2.944 59.362 62.300 0.011 0.000 0.901 6 V CB 3.964 35.790 31.823 0.006 0.000 1.003 6 V HN 1.010 9.227 8.190 0.044 0.000 0.425 7 c N 6.957 125.542 118.600 -0.025 0.000 2.644 7 c HA -0.018 4.683 4.570 -0.025 -0.146 0.417 7 c C 1.476 175.532 174.090 -0.057 0.000 1.304 7 c CA 0.844 57.153 56.329 -0.033 0.000 2.035 7 c CB 0.799 43.292 42.510 -0.028 0.000 2.673 7 c HN 0.654 8.871 8.230 -0.021 0.000 0.602 8 L N 6.685 127.876 121.223 -0.052 0.000 2.079 8 L HA -0.224 4.063 4.340 -0.088 0.000 0.210 8 L C 1.062 177.889 176.870 -0.071 0.000 1.081 8 L CA 2.758 57.558 54.840 -0.066 0.000 0.752 8 L CB 0.026 42.058 42.059 -0.046 0.000 0.896 8 L HN 0.602 8.809 8.230 -0.039 0.000 0.433 9 S N -2.397 113.272 115.700 -0.052 0.000 2.474 9 S HA -0.247 4.196 4.470 -0.045 0.000 0.235 9 S C 1.150 175.717 174.600 -0.055 0.000 0.997 9 S CA 2.070 60.242 58.200 -0.046 0.000 0.949 9 S CB 0.203 63.384 63.200 -0.032 0.000 0.766 9 S HN -0.394 7.878 8.310 -0.043 0.013 0.517 10 A N 0.749 123.529 122.820 -0.067 0.000 2.132 10 A HA 0.077 4.364 4.320 -0.055 0.000 0.213 10 A C 0.268 177.785 177.584 -0.111 0.000 1.154 10 A CA 0.658 52.653 52.037 -0.071 0.000 0.753 10 A CB 0.488 19.453 19.000 -0.059 0.000 0.826 10 A HN -0.473 7.473 8.150 -0.068 0.164 0.469 11 L N -0.394 120.733 121.223 -0.162 0.000 2.454 11 L HA 0.266 4.424 4.340 -0.303 0.000 0.256 11 L C -2.284 174.491 176.870 -0.159 0.000 1.136 11 L CA -2.321 52.362 54.840 -0.262 0.000 0.804 11 L CB -0.506 41.310 42.059 -0.405 0.000 1.181 11 L HN -0.778 7.207 8.230 -0.142 0.159 0.469 12 P HA 0.145 4.542 4.420 -0.039 0.000 0.268 12 P C -1.269 176.005 177.300 -0.042 0.000 1.208 12 P CA -0.736 62.333 63.100 -0.052 0.000 0.777 12 P CB -0.675 31.026 31.700 0.001 0.000 0.875 13 P HA -0.211 4.196 4.420 -0.021 0.000 0.218 13 P C 1.340 178.644 177.300 0.008 0.000 1.148 13 P CA 2.189 65.284 63.100 -0.009 0.000 0.822 13 P CB 0.237 31.936 31.700 -0.002 0.000 0.784 14 E N -2.089 118.128 120.200 0.027 0.000 2.265 14 E HA -0.228 4.354 4.350 0.050 -0.202 0.196 14 E C 1.776 178.417 176.600 0.069 0.000 0.996 14 E CA 2.951 59.383 56.400 0.055 0.000 0.832 14 E CB -1.506 28.239 29.700 0.075 0.000 0.756 14 E HN 0.231 8.576 8.360 0.026 0.031 0.491 15 A N -0.467 122.384 122.820 0.052 0.000 1.933 15 A HA -0.239 4.156 4.320 0.125 0.000 0.218 15 A C 1.656 179.262 177.584 0.037 0.000 1.175 15 A CA 3.353 55.426 52.037 0.060 0.000 0.628 15 A CB -0.880 18.103 19.000 -0.029 0.000 0.814 15 A HN -0.115 7.909 8.150 0.024 0.141 0.444 16 T N 0.290 114.849 114.554 0.009 0.000 2.821 16 T HA -0.317 4.032 4.350 -0.002 0.000 0.267 16 T C 1.602 176.311 174.700 0.015 0.000 1.046 16 T CA 4.536 66.637 62.100 0.003 0.000 1.139 16 T CB -0.624 68.238 68.868 -0.009 0.000 0.871 16 T HN -0.538 7.605 8.240 -0.001 0.096 0.454 17 D N 1.829 122.246 120.400 0.028 0.000 2.104 17 D HA -0.221 4.431 4.640 0.021 0.000 0.194 17 D C 2.237 178.570 176.300 0.055 0.000 0.994 17 D CA 3.599 57.620 54.000 0.036 0.000 0.830 17 D CB -0.613 40.216 40.800 0.048 0.000 0.959 17 D HN -0.657 7.650 8.370 0.030 0.081 0.452 18 T N 3.509 118.114 114.554 0.085 0.000 2.746 18 T HA -0.304 4.142 4.350 0.159 0.000 0.267 18 T C 1.769 176.504 174.700 0.057 0.000 1.039 18 T CA 5.105 67.275 62.100 0.117 0.000 1.142 18 T CB -0.109 68.849 68.868 0.150 0.000 0.866 18 T HN -0.107 8.184 8.240 0.085 0.000 0.444 19 L N 0.318 121.558 121.223 0.028 0.000 2.083 19 L HA -0.484 3.836 4.340 -0.034 0.000 0.209 19 L C 1.686 178.542 176.870 -0.023 0.000 1.083 19 L CA 3.512 58.345 54.840 -0.012 0.000 0.752 19 L CB -0.570 41.484 42.059 -0.008 0.000 0.899 19 L HN -0.051 8.203 8.230 0.040 0.000 0.433 20 N N -0.256 118.437 118.700 -0.012 0.000 2.188 20 N HA -0.253 4.468 4.740 -0.032 0.000 0.184 20 N C 2.577 178.059 175.510 -0.046 0.000 1.018 20 N CA 3.070 56.104 53.050 -0.028 0.000 0.858 20 N CB -0.347 38.126 38.487 -0.024 0.000 0.989 20 N HN -0.350 7.944 8.380 0.001 0.087 0.426 21 L N 0.448 121.654 121.223 -0.028 0.000 2.093 21 L HA -0.215 4.017 4.340 -0.180 0.000 0.208 21 L C 2.310 179.144 176.870 -0.061 0.000 1.085 21 L CA 2.974 57.758 54.840 -0.094 0.000 0.755 21 L CB -0.124 41.916 42.059 -0.033 0.000 0.904 21 L HN -0.249 7.901 8.230 0.011 0.086 0.435 22 I N -0.675 119.910 120.570 0.024 0.000 2.226 22 I HA -0.542 3.657 4.170 0.048 0.000 0.245 22 I C 2.560 178.649 176.117 -0.047 0.000 1.100 22 I CA 3.972 65.237 61.300 -0.057 0.000 1.374 22 I CB -0.415 37.410 38.000 -0.293 0.000 1.057 22 I HN 0.177 8.311 8.210 0.007 0.081 0.413 23 A N -0.218 122.567 122.820 -0.058 0.000 1.908 23 A HA -0.261 4.031 4.320 -0.046 0.000 0.218 23 A C 1.228 178.781 177.584 -0.052 0.000 1.181 23 A CA 2.908 54.914 52.037 -0.051 0.000 0.627 23 A CB -0.508 18.465 19.000 -0.046 0.000 0.818 23 A HN -0.096 8.014 8.150 -0.058 0.005 0.445 24 S N -3.447 112.207 115.700 -0.078 0.000 2.575 24 S HA -0.052 4.378 4.470 -0.067 0.000 0.215 24 S C -0.149 174.385 174.600 -0.111 0.000 0.966 24 S CA -0.303 57.841 58.200 -0.093 0.000 0.911 24 S CB 1.195 64.322 63.200 -0.121 0.000 0.780 24 S HN -0.477 7.779 8.310 -0.091 0.000 0.514 25 D N 1.796 122.145 120.400 -0.085 0.000 2.746 25 D HA -0.381 4.353 4.640 0.155 0.000 0.236 25 D C -0.756 175.360 176.300 -0.307 0.000 1.129 25 D CA 1.000 54.986 54.000 -0.023 0.000 0.691 25 D CB -1.179 39.645 40.800 0.040 0.000 1.077 25 D HN -0.438 7.704 8.370 -0.051 0.197 0.432 26 G N -2.321 105.978 108.800 -0.835 0.000 2.542 26 G HA2 -0.372 2.640 3.960 -1.581 0.000 0.235 26 G HA3 -0.372 2.786 3.960 -1.338 0.000 0.235 26 G C -2.857 171.748 174.900 -0.492 0.000 1.286 26 G CA -0.524 43.858 45.100 -1.198 0.000 0.904 26 G HN 0.051 7.831 8.290 -0.654 0.117 0.577 27 P HA -0.032 4.200 4.420 -0.313 0.000 0.268 27 P C -1.123 175.950 177.300 -0.379 0.000 1.205 27 P CA 0.372 63.284 63.100 -0.313 0.000 0.771 27 P CB 0.491 32.118 31.700 -0.121 0.000 0.858 28 F N 1.191 121.172 119.950 0.052 0.000 2.399 28 F HA 0.145 4.717 4.527 0.075 0.000 0.328 28 F C 0.143 175.959 175.800 0.026 0.000 1.084 28 F CA -2.654 55.391 58.000 0.074 0.000 1.053 28 F CB -0.377 38.714 39.000 0.152 0.000 1.209 28 F HN -0.047 8.296 8.300 0.072 0.000 0.502 29 P HA -0.134 4.221 4.420 -0.109 0.000 0.218 29 P C -1.446 175.723 177.300 -0.218 0.000 1.152 29 P CA 1.204 64.257 63.100 -0.077 0.000 0.826 29 P CB 0.484 32.069 31.700 -0.191 0.000 0.790 30 Y N -1.577 118.815 120.300 0.153 0.000 2.409 30 Y HA 0.176 4.779 4.550 0.088 0.000 0.339 30 Y C 1.828 177.784 175.900 0.094 0.000 1.033 30 Y CA -1.221 56.941 58.100 0.102 0.000 1.094 30 Y CB 1.822 40.329 38.460 0.077 0.000 1.210 30 Y HN -0.631 8.093 8.280 0.330 -0.246 0.456 31 S N 2.840 118.688 115.700 0.246 0.000 2.447 31 S HA -0.226 4.333 4.470 0.148 0.000 0.233 31 S C 0.570 175.239 174.600 0.114 0.000 1.006 31 S CA 2.382 60.675 58.200 0.155 0.000 0.957 31 S CB -0.164 63.108 63.200 0.119 0.000 0.773 31 S HN 0.560 9.034 8.310 0.273 0.000 0.507 32 Q N -0.568 119.300 119.800 0.114 0.000 2.444 32 Q HA 0.068 4.421 4.340 0.021 0.000 0.206 32 Q C -0.922 175.050 176.000 -0.046 0.000 0.948 32 Q CA 0.027 55.849 55.803 0.032 0.000 0.946 32 Q CB -0.119 28.630 28.738 0.019 0.000 1.027 32 Q HN -0.141 8.211 8.270 0.180 0.026 0.513 33 D N -0.062 120.317 120.400 -0.035 0.000 2.425 33 D HA -0.239 4.180 4.640 -0.367 0.000 0.247 33 D C 1.084 177.096 176.300 -0.480 0.000 1.147 33 D CA 1.540 55.385 54.000 -0.259 0.000 0.879 33 D CB -0.369 40.313 40.800 -0.197 0.000 1.179 33 D HN -0.640 7.607 8.370 0.094 0.179 0.456 34 G N 3.541 111.801 108.800 -0.901 0.000 2.175 34 G HA2 -0.315 2.910 3.960 -1.225 0.000 0.244 34 G HA3 -0.315 3.360 3.960 -0.475 0.000 0.244 34 G C -0.267 174.475 174.900 -0.265 0.000 0.982 34 G CA -0.013 44.641 45.100 -0.743 0.000 0.641 34 G HN 0.653 8.139 8.290 -1.162 0.106 0.527 35 V N -3.416 116.385 119.914 -0.189 0.000 3.051 35 V HA 0.146 4.282 4.120 0.026 0.000 0.306 35 V C -0.286 175.805 176.094 -0.005 0.000 1.083 35 V CA -0.838 61.443 62.300 -0.032 0.000 1.104 35 V CB 0.782 32.586 31.823 -0.032 0.000 1.027 35 V HN -0.741 7.242 8.190 -0.267 0.047 0.483 36 V N 1.618 121.508 119.914 -0.041 0.000 2.655 36 V HA -0.052 4.025 4.120 -0.433 -0.217 0.300 36 V C 0.066 176.062 176.094 -0.164 0.000 1.044 36 V CA 1.380 63.509 62.300 -0.284 0.000 1.095 36 V CB -0.273 31.269 31.823 -0.467 0.000 0.952 36 V HN 0.167 8.362 8.190 0.007 0.000 0.485 37 F N 8.496 128.268 119.950 -0.297 0.000 2.404 37 F HA 0.162 4.536 4.527 -0.254 0.000 0.358 37 F C -0.611 175.055 175.800 -0.223 0.000 1.120 37 F CA -1.019 56.835 58.000 -0.242 0.000 1.144 37 F CB 1.629 40.509 39.000 -0.200 0.000 1.133 37 F HN 0.160 8.271 8.300 -0.105 0.125 0.495 38 Q N 6.710 126.048 119.800 -0.771 0.000 2.389 38 Q HA -0.181 3.942 4.340 -0.361 0.000 0.204 38 Q C -0.535 175.060 176.000 -0.675 0.000 0.944 38 Q CA 1.114 56.590 55.803 -0.545 0.000 0.908 38 Q CB 0.277 28.848 28.738 -0.278 0.000 1.002 38 Q HN 0.403 8.224 8.270 -0.748 0.000 0.493 39 N N -3.754 114.127 118.700 -1.365 0.000 2.725 39 N HA -0.365 3.874 4.740 -0.835 0.000 0.251 39 N C 0.793 176.071 175.510 -0.387 0.000 1.031 39 N CA 0.525 53.081 53.050 -0.824 0.000 0.720 39 N CB -0.673 37.581 38.487 -0.388 0.000 0.930 39 N HN 0.219 6.985 8.380 -2.691 0.000 0.543 40 R N -1.580 118.688 120.500 -0.387 0.000 2.105 40 R HA -0.276 3.964 4.340 -0.166 0.000 0.239 40 R C 0.552 176.786 176.300 -0.110 0.000 1.135 40 R CA 2.432 58.414 56.100 -0.196 0.000 0.967 40 R CB -0.296 29.903 30.300 -0.168 0.000 0.861 40 R HN 0.219 8.144 8.270 -0.572 0.002 0.442 41 E N -3.362 116.788 120.200 -0.083 0.000 2.465 41 E HA 0.026 4.357 4.350 -0.031 0.000 0.191 41 E C -0.999 175.590 176.600 -0.018 0.000 1.053 41 E CA -0.759 55.628 56.400 -0.021 0.000 0.869 41 E CB -1.247 28.469 29.700 0.027 0.000 0.977 41 E HN -0.134 8.147 8.360 -0.105 0.016 0.483 42 S N -1.035 114.634 115.700 -0.051 0.000 3.581 42 S HA -0.413 4.128 4.470 -0.074 -0.115 0.354 42 S C -0.012 174.566 174.600 -0.036 0.000 1.059 42 S CA 0.587 58.757 58.200 -0.050 0.000 1.060 42 S CB -0.880 62.298 63.200 -0.037 0.000 0.908 42 S HN -0.096 7.966 8.310 -0.088 0.195 0.475 43 V N -1.943 117.960 119.914 -0.019 0.000 2.379 43 V HA -0.281 3.850 4.120 0.019 0.000 0.245 43 V C -0.215 175.809 176.094 -0.116 0.000 1.044 43 V CA 2.158 64.464 62.300 0.011 0.000 1.036 43 V CB 0.293 32.226 31.823 0.183 0.000 0.664 43 V HN -0.498 7.756 8.190 -0.005 -0.066 0.453 44 L N -2.436 118.619 121.223 -0.280 0.000 2.416 44 L HA 0.253 4.335 4.340 -0.430 0.000 0.262 44 L C -2.302 174.470 176.870 -0.163 0.000 1.093 44 L CA -2.568 52.020 54.840 -0.419 0.000 0.801 44 L CB -0.486 41.051 42.059 -0.869 0.000 1.191 44 L HN -0.641 7.752 8.230 -0.256 -0.316 0.459 45 P HA -0.095 4.312 4.420 -0.022 0.000 0.263 45 P C -0.712 176.601 177.300 0.022 0.000 1.175 45 P CA 0.360 63.458 63.100 -0.004 0.000 0.761 45 P CB 0.304 32.017 31.700 0.021 0.000 0.794 46 T N 4.984 119.524 114.554 -0.023 0.000 2.902 46 T HA -0.119 4.233 4.350 0.003 0.000 0.301 46 T C -0.926 173.710 174.700 -0.107 0.000 1.012 46 T CA 2.156 64.236 62.100 -0.033 0.000 1.151 46 T CB -0.207 68.638 68.868 -0.038 0.000 0.946 46 T HN 0.197 8.419 8.240 -0.030 0.000 0.542 47 Q N 4.391 124.115 119.800 -0.126 0.000 2.553 47 Q HA 0.206 4.385 4.340 -0.269 0.000 0.293 47 Q C -1.181 174.744 176.000 -0.126 0.000 1.038 47 Q CA -1.485 54.150 55.803 -0.281 0.000 0.777 47 Q CB 2.438 30.703 28.738 -0.789 0.000 1.487 47 Q HN -0.029 8.224 8.270 -0.028 0.000 0.426 48 S N 0.901 116.542 115.700 -0.098 0.000 2.579 48 S HA -0.023 4.461 4.470 0.022 0.000 0.275 48 S C -0.386 174.240 174.600 0.044 0.000 1.345 48 S CA 0.044 58.249 58.200 0.009 0.000 1.031 48 S CB 0.522 63.743 63.200 0.036 0.000 0.892 48 S HN -0.002 8.223 8.310 -0.142 0.000 0.529 49 Y N 3.175 123.463 120.300 -0.021 0.000 2.810 49 Y HA -0.344 4.191 4.550 -0.026 0.000 0.332 49 Y C 1.096 176.988 175.900 -0.013 0.000 1.243 49 Y CA 1.979 60.065 58.100 -0.023 0.000 1.537 49 Y CB 0.151 38.590 38.460 -0.035 0.000 1.265 49 Y HN 0.130 8.529 8.280 0.199 0.000 0.572 50 G N 5.914 114.332 108.800 -0.637 0.000 2.213 50 G HA2 -0.525 3.055 3.960 -0.632 0.000 0.226 50 G HA3 -0.525 3.332 3.960 -0.171 0.000 0.226 50 G C -0.906 173.836 174.900 -0.263 0.000 0.992 50 G CA -0.103 44.745 45.100 -0.421 0.000 0.632 50 G HN 0.388 8.138 8.290 -0.901 0.000 0.511 51 Y N 1.860 121.962 120.300 -0.331 0.000 2.242 51 Y HA -0.213 4.397 4.550 -0.204 -0.183 0.291 51 Y C -0.830 174.871 175.900 -0.331 0.000 1.137 51 Y CA 2.852 60.747 58.100 -0.342 0.000 1.181 51 Y CB 0.977 39.127 38.460 -0.516 0.000 0.989 51 Y HN -0.694 7.469 8.280 -0.088 0.065 0.527 52 Y N -5.812 114.466 120.300 -0.038 0.000 2.387 52 Y HA 0.895 5.742 4.550 0.078 -0.251 0.336 52 Y C -0.077 175.606 175.900 -0.361 0.000 1.067 52 Y CA -1.891 56.198 58.100 -0.019 0.000 1.114 52 Y CB 1.619 40.186 38.460 0.177 0.000 1.208 52 Y HN -0.433 7.779 8.280 -0.084 0.018 0.458 53 H N 1.746 120.950 119.070 0.222 0.000 2.821 53 H HA 0.693 5.401 4.556 0.007 -0.149 0.373 53 H C -1.809 173.510 175.328 -0.014 0.000 1.165 53 H CA -1.078 54.995 56.048 0.041 0.000 1.154 53 H CB 4.662 34.425 29.762 0.002 0.000 1.765 53 H HN 0.501 9.017 8.280 0.393 0.000 0.549 54 E N 0.574 120.680 120.200 -0.157 0.000 2.256 54 E HA 0.826 5.350 4.350 -0.001 -0.175 0.267 54 E C -2.172 174.060 176.600 -0.613 0.000 0.892 54 E CA -2.208 54.081 56.400 -0.186 0.000 0.775 54 E CB 4.116 33.791 29.700 -0.043 0.000 1.207 54 E HN 0.690 8.931 8.360 -0.200 0.000 0.420 55 Y N 1.269 121.558 120.300 -0.018 0.000 2.492 55 Y HA 0.237 4.717 4.550 -0.116 0.000 0.346 55 Y C -0.220 175.678 175.900 -0.004 0.000 0.997 55 Y CA -1.444 56.620 58.100 -0.060 0.000 1.025 55 Y CB 4.276 42.697 38.460 -0.066 0.000 1.263 55 Y HN 0.700 9.061 8.280 0.135 0.000 0.454 56 T N 5.501 120.147 114.554 0.153 0.000 2.901 56 T HA 0.009 4.376 4.350 0.028 0.000 0.301 56 T C -0.290 174.510 174.700 0.165 0.000 1.012 56 T CA 1.702 63.868 62.100 0.110 0.000 1.135 56 T CB 0.421 69.364 68.868 0.125 0.000 0.936 56 T HN 0.461 9.149 8.240 0.157 -0.353 0.539 57 V N 8.558 128.539 119.914 0.112 0.000 2.328 57 V HA 0.109 4.327 4.120 0.163 0.000 0.278 57 V C -0.939 175.226 176.094 0.118 0.000 1.021 57 V CA -1.172 61.213 62.300 0.141 0.000 0.838 57 V CB 1.446 33.376 31.823 0.180 0.000 0.999 57 V HN 0.058 8.274 8.190 0.044 0.000 0.447 58 I N 7.117 127.775 120.570 0.146 0.000 2.710 58 I HA -0.182 4.074 4.170 0.143 0.000 0.286 58 I C -0.572 175.605 176.117 0.100 0.000 1.181 58 I CA 1.140 62.526 61.300 0.144 0.000 1.430 58 I CB 0.788 38.885 38.000 0.162 0.000 1.367 58 I HN 0.164 8.470 8.210 0.159 0.000 0.577 59 T N 9.358 123.960 114.554 0.080 0.000 2.821 59 T HA 0.418 4.804 4.350 0.060 0.000 0.307 59 T C -2.128 172.606 174.700 0.057 0.000 1.034 59 T CA -1.937 60.198 62.100 0.059 0.000 0.953 59 T CB 0.574 69.465 68.868 0.038 0.000 0.968 59 T HN 0.165 8.455 8.240 0.084 0.000 0.462 60 P HA -0.173 4.278 4.420 0.050 0.000 0.265 60 P C 0.762 178.084 177.300 0.036 0.000 1.193 60 P CA 0.489 63.615 63.100 0.044 0.000 0.765 60 P CB 0.250 31.971 31.700 0.036 0.000 0.823 61 G N 1.807 110.627 108.800 0.034 0.000 2.217 61 G HA2 -0.343 3.632 3.960 0.025 0.000 0.246 61 G HA3 -0.343 3.631 3.960 0.022 0.000 0.246 61 G C -0.839 174.077 174.900 0.026 0.000 0.990 61 G CA -0.427 44.689 45.100 0.027 0.000 0.627 61 G HN 0.316 8.629 8.290 0.039 0.000 0.522 62 A N 1.237 124.076 122.820 0.031 0.000 2.322 62 A HA 0.214 4.544 4.320 0.017 0.000 0.269 62 A C -0.230 177.374 177.584 0.034 0.000 1.094 62 A CA -0.293 51.759 52.037 0.026 0.000 0.807 62 A CB 0.863 19.877 19.000 0.023 0.000 1.047 62 A HN -0.470 7.629 8.150 0.038 0.074 0.487 63 R N -0.664 119.851 120.500 0.024 0.000 2.300 63 R HA 0.029 4.392 4.340 0.038 0.000 0.199 63 R C -0.440 175.882 176.300 0.037 0.000 0.920 63 R CA 0.533 56.652 56.100 0.031 0.000 1.046 63 R CB -0.117 30.196 30.300 0.022 0.000 0.984 63 R HN 0.254 8.532 8.270 0.014 0.000 0.493 64 T N -3.829 110.738 114.554 0.022 0.000 2.804 64 T HA 0.264 4.624 4.350 0.017 0.000 0.272 64 T C 0.283 174.972 174.700 -0.017 0.000 0.986 64 T CA -2.174 59.928 62.100 0.004 0.000 0.999 64 T CB 1.750 70.607 68.868 -0.018 0.000 1.307 64 T HN -0.743 7.455 8.240 0.015 0.052 0.586 65 R N -1.246 119.187 120.500 -0.112 0.000 2.285 65 R HA -0.276 3.946 4.340 -0.197 0.000 0.213 65 R C 0.748 176.985 176.300 -0.106 0.000 1.068 65 R CA 1.398 57.355 56.100 -0.239 0.000 1.004 65 R CB 0.172 30.200 30.300 -0.454 0.000 0.873 65 R HN 0.232 8.435 8.270 -0.112 0.000 0.467 66 G N -1.918 106.851 108.800 -0.052 0.000 2.645 66 G HA2 -0.375 3.571 3.960 -0.024 0.000 0.239 66 G HA3 -0.375 3.570 3.960 -0.026 0.000 0.239 66 G C -0.414 174.482 174.900 -0.007 0.000 1.331 66 G CA 0.080 45.163 45.100 -0.028 0.000 0.890 66 G HN -0.026 8.188 8.290 -0.047 0.048 0.572 67 T N -1.510 113.022 114.554 -0.037 0.000 3.040 67 T HA 0.122 4.506 4.350 0.057 0.000 0.266 67 T C -0.329 174.219 174.700 -0.254 0.000 1.005 67 T CA -0.784 61.274 62.100 -0.070 0.000 0.906 67 T CB 0.738 69.574 68.868 -0.054 0.000 1.082 67 T HN 0.212 8.426 8.240 -0.044 0.000 0.531 68 R N 1.721 122.095 120.500 -0.209 0.000 2.312 68 R HA 0.948 5.285 4.340 -0.464 -0.276 0.311 68 R C -1.034 175.117 176.300 -0.249 0.000 1.004 68 R CA -0.575 55.363 56.100 -0.271 0.000 0.902 68 R CB 1.666 31.928 30.300 -0.064 0.000 1.073 68 R HN -0.152 8.046 8.270 -0.120 0.000 0.457 69 R N 1.499 121.779 120.500 -0.367 0.000 2.739 69 R HA 0.870 5.327 4.340 -0.064 -0.155 0.271 69 R C -2.029 174.223 176.300 -0.080 0.000 1.010 69 R CA -2.219 53.772 56.100 -0.181 0.000 0.897 69 R CB 4.859 35.025 30.300 -0.223 0.000 1.236 69 R HN 0.928 8.828 8.270 -0.617 0.000 0.466 70 I N 1.253 121.885 120.570 0.103 0.000 2.378 70 I HA 0.716 5.230 4.170 0.210 -0.218 0.291 70 I C -1.387 174.874 176.117 0.240 0.000 0.992 70 I CA -1.025 60.396 61.300 0.201 0.000 1.154 70 I CB 2.601 40.731 38.000 0.217 0.000 1.315 70 I HN 0.523 8.815 8.210 0.137 0.000 0.448 71 I N 8.749 129.454 120.570 0.225 0.000 2.354 71 I HA 0.748 5.220 4.170 0.179 -0.194 0.292 71 I C -0.661 175.654 176.117 0.329 0.000 0.989 71 I CA -2.733 58.678 61.300 0.185 0.000 1.188 71 I CB 1.801 39.723 38.000 -0.130 0.000 1.342 71 I HN 1.001 9.263 8.210 0.263 0.106 0.457 72 T N 5.655 120.432 114.554 0.371 0.000 2.902 72 T HA 0.832 5.486 4.350 0.225 -0.168 0.283 72 T C 0.198 175.129 174.700 0.386 0.000 1.009 72 T CA -2.827 59.460 62.100 0.312 0.000 1.051 72 T CB 2.279 71.297 68.868 0.251 0.000 0.999 72 T HN 0.614 9.104 8.240 0.416 0.000 0.474 73 G N 1.208 110.167 108.800 0.266 0.000 2.667 73 G HA2 0.273 4.330 3.960 -0.087 0.000 0.310 73 G HA3 0.273 4.568 3.960 0.311 -0.148 0.310 73 G C -1.217 173.503 174.900 -0.299 0.000 1.259 73 G CA -1.952 43.172 45.100 0.041 0.000 1.019 73 G HN 0.230 8.629 8.290 0.181 0.000 0.496 74 E N -2.060 117.595 120.200 -0.910 0.000 2.285 74 E HA -0.171 3.972 4.350 -0.344 0.000 0.194 74 E C 0.080 176.568 176.600 -0.187 0.000 0.997 74 E CA 1.286 57.376 56.400 -0.517 0.000 0.845 74 E CB 0.089 29.416 29.700 -0.623 0.000 0.782 74 E HN 0.222 7.240 8.360 -2.235 0.000 0.491 75 A N 0.429 123.215 122.820 -0.057 0.000 2.386 75 A HA 0.051 4.380 4.320 0.016 0.000 0.246 75 A C -0.116 177.460 177.584 -0.014 0.000 1.089 75 A CA 0.014 52.061 52.037 0.016 0.000 0.790 75 A CB 0.580 19.631 19.000 0.086 0.000 1.042 75 A HN -0.505 7.912 8.150 -0.007 -0.272 0.497 76 T N 2.708 117.257 114.554 -0.008 0.000 2.853 76 T HA -0.198 4.137 4.350 -0.024 0.000 0.298 76 T C 0.017 174.703 174.700 -0.025 0.000 0.978 76 T CA 2.167 64.256 62.100 -0.018 0.000 1.152 76 T CB -0.043 68.818 68.868 -0.011 0.000 0.914 76 T HN 0.073 8.315 8.240 0.004 0.000 0.539 77 Q N -1.006 118.773 119.800 -0.036 0.000 2.460 77 Q HA -0.433 3.988 4.340 -0.050 -0.110 0.248 77 Q C -0.599 175.349 176.000 -0.085 0.000 0.847 77 Q CA 1.232 57.005 55.803 -0.051 0.000 1.214 77 Q CB -2.232 26.481 28.738 -0.043 0.000 1.523 77 Q HN 0.266 8.515 8.270 -0.035 0.000 0.602 78 E N 1.347 121.497 120.200 -0.083 0.000 1.861 78 E HA -0.127 4.077 4.350 -0.243 0.000 0.263 78 E C -2.101 174.373 176.600 -0.211 0.000 1.137 78 E CA -0.135 56.172 56.400 -0.154 0.000 0.944 78 E CB -0.090 29.608 29.700 -0.004 0.000 1.092 78 E HN -0.521 7.761 8.360 -0.050 0.048 0.420 79 D N 5.966 126.171 120.400 -0.324 0.000 2.757 79 D HA 0.808 5.617 4.640 -0.077 -0.216 0.249 79 D C -1.251 174.883 176.300 -0.276 0.000 1.168 79 D CA -0.899 52.994 54.000 -0.179 0.000 0.870 79 D CB 3.563 44.331 40.800 -0.053 0.000 1.411 79 D HN -0.379 7.779 8.370 -0.354 0.000 0.525 80 Y N 1.333 121.711 120.300 0.128 0.000 2.409 80 Y HA 0.684 5.536 4.550 0.179 -0.195 0.339 80 Y C -0.925 175.125 175.900 0.250 0.000 1.033 80 Y CA -1.923 56.278 58.100 0.169 0.000 1.094 80 Y CB 3.003 41.516 38.460 0.089 0.000 1.210 80 Y HN 1.062 9.473 8.280 0.220 0.000 0.456 81 Y N 4.415 124.890 120.300 0.292 0.000 2.360 81 Y HA 0.835 5.652 4.550 0.126 -0.192 0.337 81 Y C -1.545 174.411 175.900 0.093 0.000 1.039 81 Y CA -2.015 56.179 58.100 0.157 0.000 1.109 81 Y CB 3.416 41.922 38.460 0.076 0.000 1.201 81 Y HN 0.976 9.553 8.280 0.496 0.000 0.458 82 T N 7.164 121.256 114.554 -0.771 0.000 2.848 82 T HA 0.477 4.499 4.350 -0.692 -0.087 0.285 82 T C -1.148 172.861 174.700 -1.151 0.000 0.995 82 T CA -2.170 59.388 62.100 -0.903 0.000 0.970 82 T CB 2.003 70.217 68.868 -1.090 0.000 0.976 82 T HN 0.403 8.151 8.240 -0.819 0.000 0.441 83 G N 4.192 112.549 108.800 -0.738 0.000 3.159 83 G HA2 0.162 3.830 3.960 -0.488 0.000 0.232 83 G HA3 0.162 4.037 3.960 -0.143 0.000 0.232 83 G C -1.675 173.060 174.900 -0.275 0.000 1.116 83 G CA 0.167 45.022 45.100 -0.409 0.000 0.767 83 G HN 0.763 8.755 8.290 -0.497 0.000 0.547 84 D N -1.946 118.258 120.400 -0.328 0.000 2.720 84 D HA 0.018 4.562 4.640 -0.159 0.000 0.285 84 D C -0.287 175.879 176.300 -0.224 0.000 1.359 84 D CA -1.910 51.957 54.000 -0.221 0.000 0.818 84 D CB -0.600 40.104 40.800 -0.161 0.000 1.108 84 D HN -0.774 7.261 8.370 -0.459 0.060 0.474 85 H N 0.947 119.711 119.070 -0.511 0.000 2.750 85 H HA -0.477 3.459 4.556 -1.033 0.000 0.327 85 H C -1.698 173.292 175.328 -0.563 0.000 1.199 85 H CA 1.991 57.638 56.048 -0.669 0.000 1.149 85 H CB -2.447 27.114 29.762 -0.335 0.000 1.543 85 H HN 0.166 8.171 8.280 -0.458 0.000 0.427 86 Y N -9.172 110.894 120.300 -0.390 0.000 4.841 86 Y HA -0.499 3.487 4.550 -0.940 0.000 0.242 86 Y C -1.278 174.459 175.900 -0.272 0.000 1.002 86 Y CA 1.009 58.863 58.100 -0.410 0.000 2.011 86 Y CB -3.571 34.910 38.460 0.035 0.000 1.554 86 Y HN -0.345 7.354 8.280 -0.967 0.000 0.618 87 A N -2.075 120.634 122.820 -0.185 0.000 1.874 87 A HA -0.111 4.221 4.320 0.020 0.000 0.214 87 A C -0.330 177.190 177.584 -0.107 0.000 1.189 87 A CA 1.383 53.375 52.037 -0.075 0.000 0.615 87 A CB 0.831 19.793 19.000 -0.063 0.000 0.830 87 A HN -0.349 7.729 8.150 -0.266 -0.088 0.443 88 T N -3.658 110.735 114.554 -0.269 0.000 2.906 88 T HA 0.141 4.478 4.350 -0.023 0.000 0.295 88 T C -1.588 172.871 174.700 -0.401 0.000 1.061 88 T CA -1.050 60.946 62.100 -0.174 0.000 1.000 88 T CB 2.930 71.755 68.868 -0.070 0.000 1.103 88 T HN -0.434 8.008 8.240 -0.369 -0.424 0.486 89 F N 0.611 120.551 119.950 -0.017 0.000 2.576 89 F HA 0.636 5.365 4.527 -0.003 -0.203 0.313 89 F C -1.314 174.545 175.800 0.098 0.000 1.078 89 F CA -1.534 56.469 58.000 0.004 0.000 0.921 89 F CB 4.641 43.594 39.000 -0.078 0.000 1.232 89 F HN 0.036 8.455 8.300 0.199 0.000 0.459 90 S N 0.658 116.586 115.700 0.381 0.000 2.526 90 S HA 0.783 5.604 4.470 0.279 -0.184 0.293 90 S C -1.607 173.214 174.600 0.368 0.000 1.092 90 S CA -1.301 57.086 58.200 0.312 0.000 0.980 90 S CB 3.108 66.446 63.200 0.230 0.000 1.048 90 S HN 0.598 9.155 8.310 0.412 0.000 0.483 91 L N 5.654 127.047 121.223 0.283 0.000 2.367 91 L HA 0.181 4.662 4.340 0.012 -0.134 0.275 91 L C -1.681 175.220 176.870 0.052 0.000 1.129 91 L CA -0.146 54.760 54.840 0.111 0.000 0.839 91 L CB 1.334 43.428 42.059 0.058 0.000 1.133 91 L HN 0.282 8.662 8.230 0.250 0.000 0.453 92 I N 6.582 127.153 120.570 0.001 0.000 2.371 92 I HA 0.184 4.522 4.170 0.016 -0.158 0.290 92 I C -0.732 175.370 176.117 -0.025 0.000 1.028 92 I CA 0.142 61.442 61.300 -0.000 0.000 1.345 92 I CB 0.471 38.473 38.000 0.004 0.000 1.407 92 I HN 0.551 8.726 8.210 -0.059 0.000 0.501 93 D N 7.198 127.588 120.400 -0.017 0.000 2.373 93 D HA 0.276 4.903 4.640 -0.022 0.000 0.227 93 D C -0.246 176.040 176.300 -0.023 0.000 1.091 93 D CA -1.731 52.258 54.000 -0.019 0.000 0.840 93 D CB 1.760 42.554 40.800 -0.010 0.000 1.060 93 D HN 0.635 8.888 8.370 -0.012 0.109 0.502 94 Q N 5.593 125.378 119.800 -0.025 0.000 2.444 94 Q HA -0.026 4.298 4.340 -0.027 0.000 0.206 94 Q C 0.765 176.752 176.000 -0.021 0.000 0.948 94 Q CA 1.388 57.176 55.803 -0.025 0.000 0.946 94 Q CB 0.265 28.987 28.738 -0.026 0.000 1.027 94 Q HN 0.591 8.845 8.270 -0.026 0.000 0.513 95 T N -3.527 111.016 114.554 -0.018 0.000 3.086 95 T HA -0.001 4.340 4.350 -0.015 0.000 0.250 95 T C -0.227 174.464 174.700 -0.014 0.000 1.074 95 T CA -0.057 62.034 62.100 -0.015 0.000 0.988 95 T CB 0.718 69.579 68.868 -0.012 0.000 0.988 95 T HN 0.334 8.873 8.240 -0.017 -0.310 0.530 96 c N 0.000 118.590 118.600 -0.017 0.000 2.653 96 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 96 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 96 c HN 0.000 8.166 8.230 -0.019 0.052 0.568