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 1nin_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETYTVKLGSD KGLLVFEPAK LTIKPGDTVE FLNNKVPPHN VVFDAALNPA DATA SEQUENCE KSADLAKSLS HKQLLMSPGQ STSTTFPADA PAGEYTFYCE PHRGAGMVGK DATA SEQUENCE ITVAG 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 E HA 0.000 4.133 4.350 -0.361 0.000 0.291 1 E C 0.000 175.980 176.600 -1.033 0.000 1.382 1 E CA 0.000 55.978 56.400 -0.703 0.000 0.976 1 E CB 0.000 29.444 29.700 -0.426 0.000 0.812 2 T N 4.312 118.565 114.554 -0.501 0.000 2.867 2 T HA -0.322 4.004 4.350 -0.295 -0.153 0.229 2 T C -0.371 174.149 174.700 -0.300 0.000 1.069 2 T CA 1.550 63.444 62.100 -0.344 0.000 1.886 2 T CB -1.385 67.367 68.868 -0.193 0.000 1.081 2 T HN 0.364 8.402 8.240 -0.337 0.000 0.549 3 Y N 5.629 125.895 120.300 -0.056 0.000 2.309 3 Y HA -0.016 4.505 4.550 -0.049 0.000 0.327 3 Y C -0.065 175.761 175.900 -0.124 0.000 1.172 3 Y CA -1.231 56.831 58.100 -0.063 0.000 1.280 3 Y CB 1.027 39.467 38.460 -0.034 0.000 1.234 3 Y HN -0.326 7.678 8.280 -0.429 0.019 0.512 4 T N 4.695 119.267 114.554 0.030 0.000 2.728 4 T HA 0.225 4.708 4.350 -0.156 -0.226 0.296 4 T C -0.860 173.781 174.700 -0.098 0.000 0.940 4 T CA -0.796 61.258 62.100 -0.077 0.000 1.013 4 T CB 0.269 69.105 68.868 -0.053 0.000 0.912 4 T HN 0.368 8.654 8.240 0.076 0.000 0.484 5 V N 10.806 130.600 119.914 -0.199 0.000 2.334 5 V HA 0.221 4.383 4.120 -0.119 -0.114 0.267 5 V C -1.242 174.698 176.094 -0.256 0.000 1.040 5 V CA -0.634 61.542 62.300 -0.206 0.000 0.866 5 V CB -0.095 31.581 31.823 -0.244 0.000 1.019 5 V HN 1.095 8.992 8.190 -0.310 0.107 0.468 6 K N 6.798 127.066 120.400 -0.219 0.000 2.156 6 K HA 0.714 5.144 4.320 -0.196 -0.227 0.271 6 K C -0.770 175.623 176.600 -0.346 0.000 0.995 6 K CA -2.206 53.951 56.287 -0.218 0.000 0.890 6 K CB 2.013 34.440 32.500 -0.121 0.000 1.073 6 K HN 0.892 8.944 8.250 -0.162 0.101 0.454 7 L N 3.203 124.196 121.223 -0.383 0.000 2.387 7 L HA 0.283 4.414 4.340 -0.552 -0.121 0.267 7 L C -0.485 176.205 176.870 -0.301 0.000 1.197 7 L CA -0.417 54.125 54.840 -0.498 0.000 1.070 7 L CB -1.992 39.620 42.059 -0.744 0.000 1.349 7 L HN 0.592 8.643 8.230 -0.297 0.000 0.422 8 G N 1.823 110.524 108.800 -0.166 0.000 2.406 8 G HA2 -0.197 3.953 3.960 -0.021 0.000 0.680 8 G HA3 -0.197 3.699 3.960 -0.045 0.036 0.680 8 G C -1.818 173.054 174.900 -0.047 0.000 1.338 8 G CA -0.218 44.846 45.100 -0.060 0.000 0.941 8 G HN 0.192 8.334 8.290 -0.182 0.039 0.633 9 S N -0.419 115.271 115.700 -0.017 0.000 2.998 9 S HA 0.181 4.637 4.470 -0.023 0.000 0.208 9 S C -0.263 174.332 174.600 -0.008 0.000 0.876 9 S CA 1.140 59.332 58.200 -0.013 0.000 0.836 9 S CB 1.294 64.494 63.200 -0.000 0.000 0.817 9 S HN 0.510 8.703 8.310 -0.005 0.114 0.631 10 D N 0.389 120.789 120.400 -0.001 0.000 2.589 10 D HA 0.024 4.663 4.640 -0.002 0.000 0.262 10 D C 1.344 177.646 176.300 0.002 0.000 1.410 10 D CA 2.351 56.351 54.000 0.000 0.000 1.044 10 D CB -0.315 40.487 40.800 0.002 0.000 1.016 10 D HN -0.200 8.171 8.370 0.002 0.000 0.349 11 K N -1.123 119.280 120.400 0.005 0.000 2.329 11 K HA 0.150 4.473 4.320 0.006 0.000 0.198 11 K C 1.461 178.065 176.600 0.008 0.000 1.085 11 K CA 1.355 57.645 56.287 0.006 0.000 0.961 11 K CB 0.551 33.055 32.500 0.006 0.000 0.971 11 K HN -0.081 8.171 8.250 0.005 0.000 0.502 12 G N -1.130 107.675 108.800 0.008 0.000 2.868 12 G HA2 0.075 4.041 3.960 0.010 0.000 0.201 12 G HA3 0.075 4.040 3.960 0.009 0.000 0.201 12 G C 0.045 174.951 174.900 0.011 0.000 1.130 12 G CA -0.261 44.844 45.100 0.009 0.000 0.777 12 G HN -0.688 7.842 8.290 0.007 -0.236 0.680 13 L N 2.003 123.232 121.223 0.011 0.000 2.999 13 L HA -0.311 4.040 4.340 0.019 0.000 0.304 13 L C -0.038 176.844 176.870 0.019 0.000 1.104 13 L CA 0.682 55.531 54.840 0.016 0.000 0.911 13 L CB -0.070 41.998 42.059 0.015 0.000 1.341 13 L HN -0.288 8.049 8.230 0.010 -0.101 0.487 14 L N 3.813 125.053 121.223 0.028 0.000 2.923 14 L HA 0.065 4.422 4.340 0.028 0.000 0.231 14 L C -1.329 175.591 176.870 0.084 0.000 1.300 14 L CA -0.675 54.190 54.840 0.041 0.000 1.184 14 L CB -1.766 40.309 42.059 0.026 0.000 1.511 14 L HN 0.196 8.443 8.230 0.028 0.000 0.448 15 V N -6.646 113.317 119.914 0.081 0.000 3.302 15 V HA 0.428 4.679 4.120 0.217 0.000 0.304 15 V C -1.753 174.452 176.094 0.186 0.000 1.209 15 V CA -4.207 58.188 62.300 0.158 0.000 1.032 15 V CB 2.533 34.425 31.823 0.115 0.000 1.219 15 V HN -0.907 7.249 8.190 0.046 0.061 0.469 16 F N 0.001 119.976 119.950 0.043 0.000 2.313 16 F HA 0.330 5.034 4.527 0.060 -0.141 0.369 16 F C -1.016 174.809 175.800 0.043 0.000 1.109 16 F CA -0.709 57.327 58.000 0.061 0.000 1.132 16 F CB 0.181 39.239 39.000 0.097 0.000 1.291 16 F HN 0.362 8.881 8.300 0.364 0.000 0.496 17 E N 5.605 125.820 120.200 0.024 0.000 2.114 17 E HA 0.360 4.747 4.350 0.062 0.000 0.266 17 E C -2.169 174.429 176.600 -0.002 0.000 0.896 17 E CA -3.998 52.417 56.400 0.024 0.000 0.750 17 E CB 2.663 32.360 29.700 -0.004 0.000 1.121 17 E HN 0.080 8.379 8.360 -0.102 0.000 0.413 18 P HA 0.135 4.597 4.420 0.070 0.000 0.275 18 P C -1.980 175.441 177.300 0.202 0.000 1.266 18 P CA 0.254 63.406 63.100 0.086 0.000 0.793 18 P CB 1.596 33.325 31.700 0.049 0.000 1.074 19 A N -2.193 120.732 122.820 0.175 0.000 1.970 19 A HA 0.021 4.547 4.320 0.344 0.000 0.204 19 A C -0.604 177.042 177.584 0.103 0.000 1.325 19 A CA 1.641 53.794 52.037 0.193 0.000 0.767 19 A CB 0.921 19.990 19.000 0.116 0.000 0.949 19 A HN 0.124 8.341 8.150 0.111 0.000 0.481 20 K N 0.381 120.817 120.400 0.059 0.000 2.347 20 K HA 0.387 4.838 4.320 0.004 -0.129 0.262 20 K C -1.280 175.351 176.600 0.051 0.000 1.052 20 K CA -0.755 55.547 56.287 0.024 0.000 0.946 20 K CB -0.415 32.080 32.500 -0.010 0.000 1.220 20 K HN -0.546 7.738 8.250 0.057 0.000 0.450 21 L N 8.745 130.026 121.223 0.097 0.000 2.294 21 L HA 0.390 4.758 4.340 0.046 0.000 0.283 21 L C -1.865 175.066 176.870 0.101 0.000 1.015 21 L CA -0.905 53.995 54.840 0.101 0.000 0.831 21 L CB 1.919 44.085 42.059 0.178 0.000 1.217 21 L HN 0.958 9.263 8.230 0.125 0.000 0.420 22 T N 9.050 123.638 114.554 0.057 0.000 2.733 22 T HA 0.155 4.689 4.350 0.088 -0.131 0.294 22 T C -0.077 174.680 174.700 0.096 0.000 0.956 22 T CA 0.503 62.644 62.100 0.069 0.000 0.987 22 T CB 0.016 68.905 68.868 0.035 0.000 0.920 22 T HN 0.365 8.617 8.240 0.020 0.000 0.470 23 I N 3.550 124.209 120.570 0.149 0.000 4.585 23 I HA 0.365 4.696 4.170 0.268 0.000 0.213 23 I C -1.960 174.257 176.117 0.166 0.000 1.470 23 I CA -1.950 59.479 61.300 0.216 0.000 1.277 23 I CB 1.049 39.204 38.000 0.259 0.000 1.582 23 I HN 0.474 8.771 8.210 0.145 0.000 0.602 24 K N -2.991 117.510 120.400 0.170 0.000 2.245 24 K HA 0.657 5.217 4.320 0.110 -0.173 0.234 24 K C -1.224 175.445 176.600 0.115 0.000 1.021 24 K CA -3.908 52.454 56.287 0.125 0.000 0.898 24 K CB 0.190 32.758 32.500 0.114 0.000 1.163 24 K HN -0.052 8.408 8.250 0.197 -0.091 0.459 25 P HA -0.236 4.383 4.420 0.096 -0.142 0.235 25 P C -0.627 176.729 177.300 0.093 0.000 1.670 25 P CA 0.252 63.406 63.100 0.089 0.000 1.017 25 P CB -1.823 29.919 31.700 0.070 0.000 1.945 26 G N 1.624 110.496 108.800 0.120 0.000 2.798 26 G HA2 -0.335 3.901 3.960 0.177 0.000 0.167 26 G HA3 -0.335 3.684 3.960 0.098 0.000 0.167 26 G C -1.596 173.378 174.900 0.124 0.000 1.082 26 G CA -0.499 44.679 45.100 0.131 0.000 0.905 26 G HN 0.085 8.396 8.290 0.135 0.060 0.514 27 D N -0.262 120.243 120.400 0.174 0.000 2.487 27 D HA 0.179 4.855 4.640 0.060 0.000 0.262 27 D C -1.397 174.978 176.300 0.125 0.000 1.130 27 D CA -1.392 52.684 54.000 0.127 0.000 1.038 27 D CB 2.762 43.655 40.800 0.156 0.000 1.142 27 D HN -0.472 8.033 8.370 0.225 0.000 0.575 28 T N 0.869 115.420 114.554 -0.006 0.000 2.823 28 T HA 0.584 4.998 4.350 -0.117 -0.134 0.279 28 T C -0.702 173.940 174.700 -0.097 0.000 0.998 28 T CA 0.378 62.423 62.100 -0.091 0.000 0.994 28 T CB 1.830 70.605 68.868 -0.154 0.000 0.960 28 T HN 0.280 8.480 8.240 -0.066 0.000 0.448 29 V N 4.481 124.368 119.914 -0.045 0.000 2.823 29 V HA 0.198 4.270 4.120 -0.081 0.000 0.312 29 V C -2.622 173.358 176.094 -0.190 0.000 1.072 29 V CA -1.284 60.974 62.300 -0.069 0.000 0.937 29 V CB 3.928 35.833 31.823 0.137 0.000 1.013 29 V HN 1.115 9.250 8.190 -0.092 0.000 0.430 30 E N 4.110 124.109 120.200 -0.335 0.000 2.187 30 E HA 0.401 4.720 4.350 -0.051 0.000 0.268 30 E C -2.148 174.179 176.600 -0.456 0.000 0.896 30 E CA -2.543 53.718 56.400 -0.232 0.000 0.766 30 E CB 3.382 33.006 29.700 -0.126 0.000 1.142 30 E HN 0.748 8.818 8.360 -0.316 0.101 0.408 31 F N 4.264 124.212 119.950 -0.003 0.000 2.347 31 F HA 0.442 5.123 4.527 -0.021 -0.167 0.366 31 F C -0.798 174.985 175.800 -0.028 0.000 1.107 31 F CA -1.654 56.347 58.000 0.003 0.000 1.058 31 F CB 1.052 40.109 39.000 0.095 0.000 1.236 31 F HN 0.573 9.062 8.300 0.316 0.000 0.456 32 L N 5.656 126.894 121.223 0.025 0.000 2.305 32 L HA 0.686 5.290 4.340 0.038 -0.241 0.284 32 L C -1.513 175.333 176.870 -0.039 0.000 1.013 32 L CA -2.361 52.480 54.840 0.001 0.000 0.819 32 L CB 3.860 45.902 42.059 -0.028 0.000 1.227 32 L HN 0.606 8.803 8.230 -0.056 0.000 0.417 33 N N 6.752 125.454 118.700 0.004 0.000 2.452 33 N HA -0.129 4.535 4.740 -0.125 0.000 0.266 33 N C -1.550 173.949 175.510 -0.019 0.000 1.209 33 N CA 0.903 53.949 53.050 -0.007 0.000 0.929 33 N CB 0.481 39.050 38.487 0.136 0.000 1.063 33 N HN 0.143 8.547 8.380 0.040 0.000 0.472 34 N N 4.552 123.210 118.700 -0.071 0.000 2.571 34 N HA 0.084 4.817 4.740 -0.012 0.000 0.195 34 N C -0.086 175.438 175.510 0.024 0.000 1.040 34 N CA 0.667 53.700 53.050 -0.028 0.000 0.890 34 N CB 2.253 40.702 38.487 -0.064 0.000 1.233 34 N HN 0.365 8.534 8.380 -0.179 0.103 0.435 35 K N -1.275 119.157 120.400 0.054 0.000 2.126 35 K HA 0.255 4.620 4.320 0.075 0.000 0.245 35 K C -1.599 175.120 176.600 0.198 0.000 1.068 35 K CA -2.028 54.317 56.287 0.096 0.000 0.877 35 K CB 2.885 35.413 32.500 0.046 0.000 1.406 35 K HN -0.053 8.200 8.250 0.006 0.000 0.490 36 V N 0.922 120.892 119.914 0.093 0.000 3.319 36 V HA -0.337 3.796 4.120 0.021 0.000 0.278 36 V C -1.008 175.068 176.094 -0.029 0.000 1.349 36 V CA 1.254 63.567 62.300 0.021 0.000 1.385 36 V CB -0.838 30.943 31.823 -0.070 0.000 0.773 36 V HN 0.385 8.609 8.190 0.056 0.000 0.376 37 P HA 0.335 4.522 4.420 -0.389 0.000 0.293 37 P C -2.012 175.302 177.300 0.024 0.000 1.304 37 P CA -1.861 61.182 63.100 -0.094 0.000 0.767 37 P CB 0.207 31.909 31.700 0.003 0.000 1.247 38 P HA 0.232 4.727 4.420 -0.128 -0.152 0.287 38 P C -1.577 175.531 177.300 -0.321 0.000 1.270 38 P CA -1.197 61.803 63.100 -0.167 0.000 0.844 38 P CB 2.355 34.013 31.700 -0.070 0.000 1.068 39 H N 0.166 119.289 119.070 0.087 0.000 2.551 39 H HA 0.352 4.908 4.556 0.001 0.000 0.321 39 H C -0.890 174.466 175.328 0.046 0.000 1.028 39 H CA -0.865 55.233 56.048 0.082 0.000 1.215 39 H CB 1.943 31.820 29.762 0.193 0.000 1.414 39 H HN 0.213 8.408 8.280 0.089 0.139 0.480 40 N N 3.904 122.662 118.700 0.096 0.000 2.362 40 N HA 0.206 4.962 4.740 0.026 0.000 0.298 40 N C -1.486 174.037 175.510 0.022 0.000 1.048 40 N CA -0.511 52.559 53.050 0.033 0.000 0.858 40 N CB 2.857 41.339 38.487 -0.008 0.000 1.218 40 N HN 0.443 8.852 8.380 0.048 0.000 0.488 41 V N 0.324 120.190 119.914 -0.081 0.000 2.357 41 V HA 0.735 5.087 4.120 -0.023 -0.245 0.284 41 V C -1.956 173.993 176.094 -0.240 0.000 1.018 41 V CA -2.357 59.876 62.300 -0.113 0.000 0.841 41 V CB 0.213 31.985 31.823 -0.085 0.000 0.991 41 V HN 0.471 8.569 8.190 -0.154 0.000 0.437 42 V N 5.108 124.793 119.914 -0.381 0.000 2.612 42 V HA 0.173 4.162 4.120 -0.218 0.000 0.301 42 V C -0.818 174.953 176.094 -0.538 0.000 1.046 42 V CA -2.020 60.029 62.300 -0.419 0.000 0.946 42 V CB 2.362 33.998 31.823 -0.311 0.000 1.003 42 V HN 0.147 8.049 8.190 -0.480 0.000 0.459 43 F N 3.367 123.127 119.950 -0.317 0.000 2.411 43 F HA 0.411 5.087 4.527 -0.035 -0.170 0.324 43 F C 1.130 177.058 175.800 0.214 0.000 1.086 43 F CA -2.658 55.316 58.000 -0.043 0.000 1.028 43 F CB 1.876 40.932 39.000 0.093 0.000 1.284 43 F HN -0.122 8.225 8.300 0.079 0.000 0.501 44 D N 0.448 121.100 120.400 0.419 0.000 3.403 44 D HA -0.396 4.422 4.640 0.296 0.000 0.215 44 D C 0.513 176.968 176.300 0.258 0.000 1.010 44 D CA 0.984 55.170 54.000 0.311 0.000 1.681 44 D CB -2.556 38.371 40.800 0.211 0.000 1.212 44 D HN 0.232 8.693 8.370 0.276 0.075 0.496 45 A N -1.675 121.318 122.820 0.289 0.000 1.971 45 A HA -0.447 3.976 4.320 0.171 0.000 0.222 45 A C 0.674 178.319 177.584 0.103 0.000 1.182 45 A CA 3.069 55.213 52.037 0.178 0.000 0.649 45 A CB -0.471 18.633 19.000 0.173 0.000 0.818 45 A HN 0.106 8.469 8.150 0.436 0.048 0.458 46 A N -3.914 118.948 122.820 0.071 0.000 1.970 46 A HA -0.075 4.260 4.320 0.026 0.000 0.204 46 A C -0.114 177.480 177.584 0.017 0.000 1.325 46 A CA 0.920 52.972 52.037 0.024 0.000 0.767 46 A CB -0.114 18.875 19.000 -0.018 0.000 0.949 46 A HN 0.064 8.234 8.150 0.084 0.030 0.481 47 L N 0.012 121.243 121.223 0.012 0.000 2.796 47 L HA 0.099 4.418 4.340 -0.035 0.000 0.235 47 L C -1.872 174.980 176.870 -0.031 0.000 1.344 47 L CA -1.206 53.621 54.840 -0.022 0.000 1.245 47 L CB -2.019 40.006 42.059 -0.057 0.000 1.556 47 L HN -0.127 8.117 8.230 0.024 0.000 0.423 48 N N -2.160 116.539 118.700 -0.001 0.000 2.240 48 N HA 0.419 5.052 4.740 -0.178 0.000 0.302 48 N C -1.256 174.217 175.510 -0.060 0.000 1.106 48 N CA -2.953 50.079 53.050 -0.029 0.000 0.778 48 N CB 0.096 38.703 38.487 0.200 0.000 1.431 48 N HN -0.936 7.457 8.380 0.021 0.000 0.479 49 P HA -0.230 4.125 4.420 -0.109 0.000 0.219 49 P C -0.320 176.973 177.300 -0.012 0.000 1.161 49 P CA 2.325 65.367 63.100 -0.098 0.000 0.909 49 P CB -0.066 31.557 31.700 -0.129 0.000 0.793 50 A N -1.743 121.102 122.820 0.041 0.000 3.181 50 A HA 0.045 4.384 4.320 0.031 0.000 0.293 50 A C -0.329 177.289 177.584 0.056 0.000 1.346 50 A CA -1.160 50.907 52.037 0.051 0.000 1.018 50 A CB -0.279 18.764 19.000 0.072 0.000 1.093 50 A HN -0.285 7.910 8.150 0.076 0.000 0.629 51 K N 0.718 121.143 120.400 0.041 0.000 4.146 51 K HA -0.395 4.168 4.320 0.046 -0.215 0.271 51 K C -0.661 175.972 176.600 0.056 0.000 0.745 51 K CA 0.272 56.585 56.287 0.043 0.000 0.571 51 K CB -2.264 30.250 32.500 0.022 0.000 1.967 51 K HN -0.298 7.874 8.250 0.023 0.093 0.415 52 S N -1.733 114.015 115.700 0.081 0.000 2.766 52 S HA 0.127 4.633 4.470 0.061 0.000 0.307 52 S C -1.370 173.286 174.600 0.092 0.000 1.121 52 S CA -1.618 56.628 58.200 0.078 0.000 0.980 52 S CB 3.067 66.316 63.200 0.081 0.000 1.159 52 S HN -0.316 8.242 8.310 0.101 -0.187 0.546 53 A N -0.200 122.668 122.820 0.080 0.000 1.989 53 A HA 0.177 4.563 4.320 0.110 0.000 0.201 53 A C 0.563 178.190 177.584 0.072 0.000 1.720 53 A CA 1.270 53.358 52.037 0.085 0.000 0.956 53 A CB 0.240 19.279 19.000 0.066 0.000 1.094 53 A HN 0.276 8.466 8.150 0.066 0.000 0.561 54 D N 0.182 120.615 120.400 0.053 0.000 2.370 54 D HA -0.393 4.265 4.640 0.029 0.000 0.190 54 D C 1.387 177.706 176.300 0.030 0.000 1.019 54 D CA 3.252 57.274 54.000 0.037 0.000 0.869 54 D CB -0.979 39.842 40.800 0.035 0.000 0.944 54 D HN 0.165 8.566 8.370 0.052 0.000 0.456 55 L N -0.369 120.880 121.223 0.043 0.000 2.084 55 L HA -0.114 4.233 4.340 0.011 0.000 0.202 55 L C 1.796 178.686 176.870 0.033 0.000 1.074 55 L CA 2.370 57.230 54.840 0.033 0.000 0.757 55 L CB -0.749 41.340 42.059 0.051 0.000 0.918 55 L HN -0.777 7.480 8.230 0.056 0.006 0.444 56 A N 0.022 122.900 122.820 0.097 0.000 1.906 56 A HA -0.489 3.980 4.320 0.248 0.000 0.222 56 A C 1.189 178.802 177.584 0.049 0.000 1.282 56 A CA 3.229 55.369 52.037 0.171 0.000 0.675 56 A CB -0.485 18.654 19.000 0.231 0.000 0.838 56 A HN -0.282 7.936 8.150 0.114 0.000 0.469 57 K N -5.045 115.375 120.400 0.033 0.000 2.745 57 K HA 0.262 4.528 4.320 -0.090 0.000 0.223 57 K C 0.789 177.337 176.600 -0.086 0.000 1.057 57 K CA -0.564 55.701 56.287 -0.037 0.000 1.217 57 K CB -1.521 30.991 32.500 0.020 0.000 0.993 57 K HN -0.232 8.057 8.250 0.065 0.000 0.478 58 S N -1.326 114.305 115.700 -0.115 0.000 2.787 58 S HA 0.142 4.555 4.470 -0.094 0.000 0.255 58 S C -0.709 173.800 174.600 -0.151 0.000 1.051 58 S CA 0.303 58.442 58.200 -0.102 0.000 1.124 58 S CB 1.670 64.839 63.200 -0.051 0.000 1.104 58 S HN 0.308 8.324 8.310 -0.120 0.222 0.623 59 L N -2.441 118.604 121.223 -0.297 0.000 2.588 59 L HA 0.301 4.562 4.340 -0.133 0.000 0.194 59 L C -0.654 175.744 176.870 -0.786 0.000 1.070 59 L CA 0.494 55.077 54.840 -0.427 0.000 0.852 59 L CB 1.604 43.334 42.059 -0.548 0.000 1.199 59 L HN -0.585 7.366 8.230 -0.340 0.076 0.486 60 S N 0.570 115.506 115.700 -1.273 0.000 2.549 60 S HA -0.159 3.587 4.470 -1.207 0.000 0.286 60 S C -0.804 173.539 174.600 -0.429 0.000 1.314 60 S CA 0.994 58.625 58.200 -0.948 0.000 1.062 60 S CB 0.498 63.445 63.200 -0.422 0.000 0.865 60 S HN -0.453 7.181 8.310 -1.128 0.000 0.498 61 H N 0.702 119.565 119.070 -0.346 0.000 2.538 61 H HA 0.310 4.731 4.556 -0.225 0.000 0.353 61 H C -1.100 174.123 175.328 -0.176 0.000 1.109 61 H CA -1.439 54.450 56.048 -0.265 0.000 1.192 61 H CB 2.586 32.148 29.762 -0.334 0.000 1.555 61 H HN -0.315 7.033 8.280 -1.552 0.000 0.518 62 K N 3.740 124.104 120.400 -0.060 0.000 2.357 62 K HA 0.180 4.551 4.320 -0.051 -0.081 0.251 62 K C -0.965 175.625 176.600 -0.016 0.000 1.069 62 K CA -0.669 55.592 56.287 -0.044 0.000 0.994 62 K CB -0.568 31.908 32.500 -0.040 0.000 1.411 62 K HN 0.503 8.727 8.250 -0.043 0.000 0.450 63 Q N 4.678 124.479 119.800 0.001 0.000 2.182 63 Q HA 0.124 4.464 4.340 0.000 0.000 0.305 63 Q C -0.524 175.492 176.000 0.028 0.000 0.880 63 Q CA -1.395 54.414 55.803 0.011 0.000 1.131 63 Q CB 0.016 28.763 28.738 0.015 0.000 1.237 63 Q HN 0.358 8.621 8.270 0.002 0.009 0.447 64 L N -0.414 120.823 121.223 0.022 0.000 4.256 64 L HA -0.428 3.973 4.340 0.021 -0.049 0.482 64 L C -0.842 176.063 176.870 0.059 0.000 1.056 64 L CA 1.163 56.019 54.840 0.026 0.000 0.622 64 L CB -1.892 40.171 42.059 0.007 0.000 1.418 64 L HN 0.374 8.807 8.230 0.009 -0.198 0.738 65 L N -0.281 121.008 121.223 0.110 0.000 2.827 65 L HA -0.289 4.340 4.340 0.118 -0.219 0.293 65 L C 0.259 177.238 176.870 0.181 0.000 1.156 65 L CA 1.705 56.643 54.840 0.163 0.000 1.145 65 L CB -1.387 40.809 42.059 0.229 0.000 1.474 65 L HN -0.082 8.219 8.230 0.118 0.000 0.442 66 M N 5.480 125.142 119.600 0.104 0.000 2.470 66 M HA 0.134 4.660 4.480 0.076 0.000 0.262 66 M C -0.340 176.002 176.300 0.070 0.000 1.211 66 M CA 0.907 56.252 55.300 0.075 0.000 1.125 66 M CB 2.154 34.775 32.600 0.036 0.000 1.480 66 M HN 0.270 8.811 8.290 0.082 -0.202 0.541 67 S N 1.255 116.993 115.700 0.063 0.000 2.499 67 S HA 0.333 4.829 4.470 0.042 0.000 0.279 67 S C -1.633 172.998 174.600 0.051 0.000 1.219 67 S CA -2.383 55.845 58.200 0.048 0.000 1.062 67 S CB 1.414 64.635 63.200 0.034 0.000 0.978 67 S HN -0.513 8.085 8.310 0.064 -0.250 0.489 68 P HA -0.142 4.308 4.420 0.049 0.000 0.254 68 P C -0.747 176.570 177.300 0.029 0.000 1.467 68 P CA 0.312 63.435 63.100 0.040 0.000 1.281 68 P CB -1.636 30.083 31.700 0.032 0.000 1.754 69 G N 2.820 111.638 108.800 0.030 0.000 2.414 69 G HA2 -0.265 3.704 3.960 0.014 0.000 0.191 69 G HA3 -0.265 3.704 3.960 0.015 0.000 0.191 69 G C -1.699 173.214 174.900 0.022 0.000 1.082 69 G CA -0.295 44.816 45.100 0.019 0.000 0.785 69 G HN 0.331 8.978 8.290 0.040 -0.334 0.484 70 Q N 1.381 121.201 119.800 0.032 0.000 2.462 70 Q HA 0.290 4.647 4.340 0.028 0.000 0.247 70 Q C -1.823 174.203 176.000 0.042 0.000 1.044 70 Q CA -1.832 53.993 55.803 0.038 0.000 0.803 70 Q CB 1.574 30.344 28.738 0.053 0.000 1.190 70 Q HN 0.379 9.070 8.270 0.038 -0.399 0.507 71 S N 7.452 123.170 115.700 0.031 0.000 2.456 71 S HA 0.463 5.210 4.470 0.053 -0.244 0.316 71 S C -0.163 174.459 174.600 0.038 0.000 1.089 71 S CA -1.568 56.653 58.200 0.035 0.000 1.101 71 S CB 1.407 64.612 63.200 0.010 0.000 0.995 71 S HN 0.398 8.721 8.310 0.021 0.000 0.468 72 T N 7.585 122.186 114.554 0.078 0.000 3.375 72 T HA 0.259 4.614 4.350 0.007 0.000 0.363 72 T C -0.822 173.908 174.700 0.050 0.000 1.837 72 T CA -2.512 59.617 62.100 0.048 0.000 1.445 72 T CB -0.516 68.374 68.868 0.037 0.000 1.089 72 T HN 0.463 8.709 8.240 0.129 0.071 0.722 73 S N 8.115 123.816 115.700 0.002 0.000 2.887 73 S HA -0.024 4.606 4.470 -0.020 -0.172 0.337 73 S C -0.026 174.517 174.600 -0.096 0.000 1.209 73 S CA 0.824 59.001 58.200 -0.039 0.000 1.186 73 S CB -0.650 62.510 63.200 -0.068 0.000 0.925 73 S HN 0.210 8.515 8.310 -0.009 0.000 0.522 74 T N 8.880 123.364 114.554 -0.116 0.000 2.912 74 T HA 0.249 4.427 4.350 -0.287 0.000 0.288 74 T C -1.018 173.430 174.700 -0.420 0.000 1.030 74 T CA -0.115 61.800 62.100 -0.310 0.000 1.020 74 T CB 3.888 72.434 68.868 -0.536 0.000 1.056 74 T HN 0.837 9.074 8.240 -0.004 0.000 0.480 75 T N 3.648 117.915 114.554 -0.478 0.000 2.918 75 T HA 0.549 4.806 4.350 -0.380 -0.134 0.286 75 T C -0.808 173.526 174.700 -0.610 0.000 1.026 75 T CA -0.271 61.559 62.100 -0.449 0.000 1.031 75 T CB 2.198 70.938 68.868 -0.212 0.000 1.046 75 T HN 0.195 8.186 8.240 -0.415 0.000 0.479 76 F N 3.126 123.066 119.950 -0.016 0.000 2.497 76 F HA 0.314 4.817 4.527 -0.040 0.000 0.331 76 F C -1.746 174.045 175.800 -0.015 0.000 1.060 76 F CA -2.139 55.853 58.000 -0.014 0.000 0.989 76 F CB 0.514 39.530 39.000 0.027 0.000 1.245 76 F HN 0.022 8.306 8.300 -0.026 0.000 0.486 77 P HA 0.053 4.514 4.420 0.068 0.000 0.277 77 P C -1.429 175.933 177.300 0.104 0.000 1.276 77 P CA -0.866 62.293 63.100 0.099 0.000 0.788 77 P CB 1.132 32.873 31.700 0.069 0.000 1.114 78 A N -2.887 119.977 122.820 0.073 0.000 2.460 78 A HA 0.016 4.493 4.320 0.085 -0.106 0.258 78 A C -0.297 177.327 177.584 0.067 0.000 1.300 78 A CA 0.458 52.538 52.037 0.071 0.000 0.913 78 A CB -0.897 18.136 19.000 0.055 0.000 1.031 78 A HN 0.147 8.331 8.150 0.058 0.000 0.512 79 D N -1.342 119.098 120.400 0.067 0.000 2.995 79 D HA -0.052 4.627 4.640 0.065 0.000 0.289 79 D C 0.341 176.694 176.300 0.089 0.000 1.116 79 D CA 0.509 54.550 54.000 0.068 0.000 0.994 79 D CB 0.045 40.879 40.800 0.056 0.000 1.209 79 D HN -0.215 8.122 8.370 0.067 0.074 0.458 80 A N 1.235 124.101 122.820 0.076 0.000 1.951 80 A HA -0.196 4.145 4.320 0.034 0.000 0.253 80 A C -1.435 176.299 177.584 0.250 0.000 1.246 80 A CA 0.359 52.436 52.037 0.066 0.000 0.774 80 A CB -1.804 17.170 19.000 -0.044 0.000 1.102 80 A HN 0.269 8.456 8.150 0.061 0.000 0.327 81 P HA -0.393 4.143 4.420 0.130 -0.038 0.032 81 P C -1.096 176.314 177.300 0.184 0.000 0.557 81 P CA 0.820 64.036 63.100 0.192 0.000 1.022 81 P CB -1.978 29.825 31.700 0.172 0.000 1.821 82 A N -3.145 119.778 122.820 0.172 0.000 2.155 82 A HA -0.443 4.074 4.320 0.172 -0.093 0.277 82 A C -0.810 176.818 177.584 0.073 0.000 1.316 82 A CA 1.235 53.353 52.037 0.135 0.000 0.860 82 A CB -1.705 17.344 19.000 0.083 0.000 1.025 82 A HN -0.323 7.899 8.150 0.159 0.024 0.354 83 G N -2.928 105.895 108.800 0.038 0.000 2.788 83 G HA2 0.191 4.087 3.960 -0.107 0.000 0.293 83 G HA3 0.191 3.962 3.960 -0.315 0.000 0.293 83 G C -1.707 173.014 174.900 -0.298 0.000 1.305 83 G CA -1.485 43.501 45.100 -0.191 0.000 1.005 83 G HN -0.853 7.523 8.290 0.218 0.045 0.496 84 E N 1.412 121.435 120.200 -0.295 0.000 1.795 84 E HA -0.014 4.394 4.350 -0.112 -0.126 0.261 84 E C -0.502 175.881 176.600 -0.363 0.000 1.238 84 E CA -0.167 56.093 56.400 -0.234 0.000 1.001 84 E CB -1.957 27.639 29.700 -0.173 0.000 1.065 84 E HN 0.148 8.357 8.360 -0.252 0.000 0.418 85 Y N 4.438 124.663 120.300 -0.126 0.000 2.188 85 Y HA -0.232 4.240 4.550 -0.130 0.000 0.360 85 Y C 0.660 176.303 175.900 -0.428 0.000 1.324 85 Y CA 1.831 59.812 58.100 -0.199 0.000 1.726 85 Y CB 1.468 39.833 38.460 -0.157 0.000 1.536 85 Y HN 0.822 9.132 8.280 0.050 0.000 0.628 86 T N 1.503 115.844 114.554 -0.356 0.000 3.170 86 T HA 0.570 4.565 4.350 -0.983 -0.235 0.315 86 T C -1.512 172.883 174.700 -0.509 0.000 0.967 86 T CA 0.051 61.798 62.100 -0.588 0.000 1.024 86 T CB 1.296 70.015 68.868 -0.247 0.000 1.018 86 T HN 0.668 9.229 8.240 -0.160 -0.417 0.449 87 F N 4.927 124.660 119.950 -0.361 0.000 2.411 87 F HA 0.818 5.334 4.527 -0.361 -0.205 0.352 87 F C -1.479 174.195 175.800 -0.211 0.000 1.123 87 F CA -3.241 54.569 58.000 -0.317 0.000 1.044 87 F CB 1.188 40.086 39.000 -0.171 0.000 1.135 87 F HN 0.924 7.829 8.300 -2.149 0.106 0.461 88 Y N -1.226 119.116 120.300 0.070 0.000 2.429 88 Y HA 0.640 5.265 4.550 -0.113 -0.142 0.342 88 Y C -1.226 174.759 175.900 0.143 0.000 1.004 88 Y CA -3.456 54.653 58.100 0.016 0.000 1.075 88 Y CB 1.516 39.964 38.460 -0.020 0.000 1.214 88 Y HN 0.845 8.474 8.280 -1.085 0.000 0.455 89 C N 6.202 125.691 119.300 0.316 0.000 2.645 89 C HA 0.445 5.332 4.460 0.267 -0.267 0.451 89 C C 1.309 176.424 174.990 0.209 0.000 1.018 89 C CA -1.966 57.243 59.018 0.318 0.000 1.180 89 C CB -2.646 25.403 27.740 0.515 0.000 1.563 89 C HN 0.549 8.960 8.230 0.302 0.000 0.551 90 E N 4.926 125.234 120.200 0.179 0.000 2.755 90 E HA -0.544 3.937 4.350 0.218 0.000 0.241 90 E C -1.352 175.268 176.600 0.034 0.000 0.977 90 E CA 5.288 61.763 56.400 0.125 0.000 1.398 90 E CB -2.547 27.183 29.700 0.051 0.000 1.343 90 E HN -0.064 8.395 8.360 0.165 0.000 0.482 91 P HA 0.048 4.442 4.420 -0.042 0.000 0.245 91 P C -0.010 177.266 177.300 -0.040 0.000 1.206 91 P CA 0.780 63.789 63.100 -0.152 0.000 0.781 91 P CB -0.174 31.357 31.700 -0.283 0.000 0.994 92 H N 1.610 120.744 119.070 0.106 0.000 2.410 92 H HA 0.270 4.878 4.556 0.087 0.000 0.232 92 H C -1.460 173.939 175.328 0.119 0.000 1.535 92 H CA -1.693 54.427 56.048 0.120 0.000 1.310 92 H CB -1.112 28.763 29.762 0.188 0.000 1.518 92 H HN 0.174 8.379 8.280 -0.011 0.068 0.545 93 R N 0.921 121.531 120.500 0.184 0.000 2.573 93 R HA -0.074 4.333 4.340 0.112 0.000 0.272 93 R C 1.738 178.089 176.300 0.086 0.000 1.009 93 R CA -0.120 56.045 56.100 0.109 0.000 1.059 93 R CB 1.009 31.346 30.300 0.062 0.000 1.112 93 R HN 0.021 8.393 8.270 0.169 0.000 0.517 94 G N 3.072 111.905 108.800 0.055 0.000 3.329 94 G HA2 -0.377 3.597 3.960 0.024 0.000 0.220 94 G HA3 -0.377 3.607 3.960 0.041 0.000 0.220 94 G C -0.447 174.482 174.900 0.049 0.000 1.358 94 G CA 0.669 45.793 45.100 0.041 0.000 0.856 94 G HN 0.397 8.712 8.290 0.042 0.000 0.551 95 A N 5.737 128.599 122.820 0.070 0.000 3.063 95 A HA 0.141 4.493 4.320 0.054 0.000 0.263 95 A C 0.577 178.222 177.584 0.103 0.000 1.736 95 A CA -1.278 50.801 52.037 0.072 0.000 1.408 95 A CB -1.424 17.612 19.000 0.059 0.000 1.108 95 A HN -0.273 7.830 8.150 0.083 0.097 0.621 96 G N 1.471 110.319 108.800 0.080 0.000 2.306 96 G HA2 -0.356 3.629 3.960 0.041 0.000 0.293 96 G HA3 -0.356 3.643 3.960 0.064 0.000 0.293 96 G C 0.239 175.217 174.900 0.130 0.000 0.764 96 G CA 0.947 46.092 45.100 0.075 0.000 0.883 96 G HN 0.009 8.254 8.290 0.057 0.080 0.479 97 M N -0.191 119.523 119.600 0.190 0.000 3.709 97 M HA -0.012 4.820 4.480 0.586 0.000 0.202 97 M C -1.815 174.459 176.300 -0.044 0.000 1.360 97 M CA -0.086 55.427 55.300 0.355 0.000 1.600 97 M CB -1.503 31.396 32.600 0.497 0.000 1.061 97 M HN -0.789 7.560 8.290 0.178 0.048 0.575 98 V N 0.461 120.142 119.914 -0.388 0.000 2.604 98 V HA 0.658 4.591 4.120 -0.582 -0.162 0.305 98 V C -0.303 175.191 176.094 -1.001 0.000 1.043 98 V CA -2.046 59.854 62.300 -0.666 0.000 0.888 98 V CB 2.865 34.529 31.823 -0.266 0.000 0.995 98 V HN -0.448 7.543 8.190 -0.160 0.103 0.429 99 G N 4.774 112.927 108.800 -1.079 0.000 2.574 99 G HA2 0.558 4.385 3.960 -0.386 0.000 0.299 99 G HA3 0.558 4.428 3.960 -0.151 0.000 0.299 99 G C -2.555 171.538 174.900 -1.345 0.000 1.298 99 G CA -1.100 43.577 45.100 -0.705 0.000 0.952 99 G HN 0.827 8.428 8.290 -0.966 0.108 0.477 100 K N 0.654 120.615 120.400 -0.731 0.000 2.426 100 K HA 0.566 4.412 4.320 -1.054 -0.159 0.254 100 K C -1.873 174.725 176.600 -0.004 0.000 0.936 100 K CA -1.357 54.568 56.287 -0.603 0.000 0.801 100 K CB 4.088 36.401 32.500 -0.312 0.000 1.139 100 K HN 0.891 8.984 8.250 -0.261 0.000 0.424 101 I N 5.029 125.735 120.570 0.227 0.000 2.441 101 I HA 0.789 5.338 4.170 0.295 -0.202 0.295 101 I C -1.343 174.907 176.117 0.220 0.000 0.994 101 I CA -2.607 58.894 61.300 0.334 0.000 1.144 101 I CB 4.059 42.267 38.000 0.347 0.000 1.314 101 I HN 0.651 8.923 8.210 0.104 0.000 0.445 102 T N 10.634 125.285 114.554 0.161 0.000 2.821 102 T HA 0.409 5.005 4.350 0.123 -0.172 0.307 102 T C 0.269 175.059 174.700 0.150 0.000 1.034 102 T CA -1.084 61.091 62.100 0.125 0.000 0.953 102 T CB 0.467 69.372 68.868 0.062 0.000 0.968 102 T HN 0.836 9.070 8.240 0.156 0.099 0.462 103 V N 9.441 129.472 119.914 0.195 0.000 2.052 103 V HA 0.008 4.311 4.120 0.134 -0.103 0.281 103 V C -1.247 174.922 176.094 0.124 0.000 1.668 103 V CA -0.270 62.119 62.300 0.149 0.000 1.621 103 V CB -2.414 29.489 31.823 0.133 0.000 1.488 103 V HN 0.057 8.423 8.190 0.294 0.000 0.513 104 A N 2.762 125.643 122.820 0.102 0.000 2.282 104 A HA 0.447 4.811 4.320 0.074 0.000 0.324 104 A C -1.712 175.915 177.584 0.071 0.000 1.119 104 A CA -1.743 50.340 52.037 0.076 0.000 0.880 104 A CB 2.711 21.745 19.000 0.057 0.000 1.294 104 A HN -0.116 8.018 8.150 0.106 0.079 0.493 105 G N 0.000 108.834 108.800 0.056 0.000 5.446 105 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 105 G HA3 0.000 3.991 3.960 0.051 0.000 0.244 105 G CA 0.000 45.130 45.100 0.050 0.000 0.502 105 G HN 0.000 8.320 8.290 0.049 0.000 0.925