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 1nm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPKLVSSTPA EGSEGAAPAK IELHFSENLV TQFSGAKLVM TAMPGMEHSP DATA SEQUENCE MAVKAAVSGG GDPKTMVITP ASPLTAGTYK VDWRAVSSDT HPITGSVTFK DATA SEQUENCE VK 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 H HA 0.000 4.571 4.556 0.024 0.000 0.296 1 H C 0.000 175.347 175.328 0.032 0.000 0.993 1 H CA 0.000 56.067 56.048 0.031 0.000 1.023 1 H CB 0.000 29.781 29.762 0.032 0.000 1.292 2 P HA 0.041 4.507 4.420 0.075 0.000 0.297 2 P C -1.040 176.315 177.300 0.091 0.000 1.303 2 P CA 0.144 63.299 63.100 0.091 0.000 0.753 2 P CB 0.664 32.399 31.700 0.058 0.000 1.281 3 K N -5.601 114.841 120.400 0.071 0.000 1.462 3 K HA -0.363 4.037 4.320 0.134 0.000 0.669 3 K C -0.209 176.508 176.600 0.195 0.000 1.902 3 K CA 0.935 57.303 56.287 0.135 0.000 1.050 3 K CB -0.600 31.972 32.500 0.120 0.000 1.861 3 K HN 0.058 8.328 8.250 0.032 0.000 0.563 4 L N -0.367 120.969 121.223 0.189 0.000 2.628 4 L HA -0.383 3.779 4.340 -0.507 -0.126 0.274 4 L C 0.586 177.395 176.870 -0.101 0.000 1.209 4 L CA 1.763 56.490 54.840 -0.188 0.000 0.930 4 L CB -0.216 41.641 42.059 -0.336 0.000 1.183 4 L HN 0.106 8.502 8.230 0.276 0.000 0.492 5 V N 6.240 126.077 119.914 -0.129 0.000 3.013 5 V HA 0.004 4.091 4.120 -0.055 0.000 0.238 5 V C -0.104 175.937 176.094 -0.088 0.000 1.161 5 V CA 0.701 62.956 62.300 -0.075 0.000 1.170 5 V CB 1.379 33.176 31.823 -0.044 0.000 0.917 5 V HN 1.005 9.076 8.190 -0.199 0.000 0.478 6 S N -0.978 114.657 115.700 -0.108 0.000 2.569 6 S HA 0.363 4.791 4.470 -0.071 0.000 0.280 6 S C -2.168 172.330 174.600 -0.172 0.000 1.111 6 S CA -0.620 57.537 58.200 -0.072 0.000 0.887 6 S CB 2.083 65.297 63.200 0.024 0.000 1.095 6 S HN -0.240 7.985 8.310 -0.142 0.000 0.476 7 S N 0.370 115.972 115.700 -0.162 0.000 2.570 7 S HA 0.519 4.810 4.470 -0.448 -0.090 0.270 7 S C -1.396 173.115 174.600 -0.147 0.000 1.149 7 S CA -0.537 57.504 58.200 -0.265 0.000 0.837 7 S CB 3.218 66.254 63.200 -0.273 0.000 1.124 7 S HN 0.109 8.364 8.310 -0.092 0.000 0.465 8 T N 2.024 116.479 114.554 -0.166 0.000 3.241 8 T HA 0.530 4.836 4.350 -0.074 0.000 0.387 8 T C -0.709 173.923 174.700 -0.114 0.000 1.451 8 T CA -1.969 60.069 62.100 -0.102 0.000 1.363 8 T CB 0.180 69.006 68.868 -0.070 0.000 1.074 8 T HN 0.525 8.489 8.240 -0.258 0.122 0.598 9 P HA 0.146 4.524 4.420 -0.071 0.000 0.206 9 P C -0.986 176.258 177.300 -0.093 0.000 1.198 9 P CA 0.811 63.880 63.100 -0.052 0.000 0.902 9 P CB 0.866 32.589 31.700 0.039 0.000 0.740 10 A N -5.444 117.352 122.820 -0.040 0.000 2.317 10 A HA 0.020 4.273 4.320 -0.111 0.000 0.225 10 A C -1.979 175.642 177.584 0.063 0.000 2.493 10 A CA 0.182 52.171 52.037 -0.081 0.000 1.840 10 A CB -0.221 18.557 19.000 -0.369 0.000 0.584 10 A HN -0.365 7.800 8.150 0.024 0.000 0.821 11 E N 1.205 121.441 120.200 0.061 0.000 2.481 11 E HA -0.396 4.021 4.350 0.111 0.000 0.240 11 E C 1.081 177.732 176.600 0.085 0.000 1.193 11 E CA 1.280 57.730 56.400 0.082 0.000 0.955 11 E CB -1.228 28.505 29.700 0.055 0.000 1.006 11 E HN 0.086 8.464 8.360 0.031 0.000 0.483 12 G N 4.573 113.446 108.800 0.122 0.000 2.258 12 G HA2 -0.407 3.688 3.960 0.132 0.000 0.274 12 G HA3 -0.407 3.600 3.960 0.079 0.000 0.274 12 G C -0.214 174.751 174.900 0.108 0.000 1.021 12 G CA 0.509 45.676 45.100 0.112 0.000 0.798 12 G HN 0.585 8.972 8.290 0.161 0.000 0.507 13 S N 0.009 115.781 115.700 0.120 0.000 2.549 13 S HA -0.122 4.378 4.470 0.050 0.000 0.286 13 S C -0.870 173.807 174.600 0.127 0.000 1.314 13 S CA 1.666 59.914 58.200 0.081 0.000 1.062 13 S CB 0.980 64.185 63.200 0.008 0.000 0.865 13 S HN -0.197 8.046 8.310 0.141 0.152 0.498 14 E N 3.844 124.096 120.200 0.087 0.000 2.299 14 E HA 0.188 4.762 4.350 0.139 -0.141 0.265 14 E C -0.224 176.418 176.600 0.069 0.000 0.911 14 E CA -0.728 55.729 56.400 0.096 0.000 0.789 14 E CB 3.840 33.585 29.700 0.074 0.000 1.246 14 E HN -0.074 8.320 8.360 0.058 0.000 0.427 15 G N 1.219 110.064 108.800 0.076 0.000 2.709 15 G HA2 -0.293 3.698 3.960 0.053 0.000 0.228 15 G HA3 -0.293 3.690 3.960 0.038 0.000 0.228 15 G C -1.750 173.183 174.900 0.054 0.000 1.215 15 G CA -0.453 44.679 45.100 0.054 0.000 1.003 15 G HN 0.350 8.700 8.290 0.099 0.000 0.584 16 A N 2.603 125.440 122.820 0.028 0.000 2.483 16 A HA -0.058 4.278 4.320 0.027 0.000 0.238 16 A C -0.115 177.469 177.584 -0.000 0.000 1.070 16 A CA 0.178 52.224 52.037 0.015 0.000 0.770 16 A CB 0.324 19.323 19.000 -0.002 0.000 1.008 16 A HN 0.110 8.272 8.150 0.019 0.000 0.497 17 A N 2.579 125.395 122.820 -0.006 0.000 2.531 17 A HA -0.003 4.305 4.320 -0.020 0.000 0.236 17 A C -1.332 176.159 177.584 -0.155 0.000 1.062 17 A CA -1.407 50.596 52.037 -0.058 0.000 0.760 17 A CB -0.463 18.510 19.000 -0.045 0.000 0.995 17 A HN 0.138 8.293 8.150 0.008 0.000 0.501 18 P HA -0.014 4.264 4.420 -0.236 0.000 0.271 18 P C -0.348 176.809 177.300 -0.238 0.000 1.216 18 P CA -0.320 62.578 63.100 -0.337 0.000 0.771 18 P CB 1.016 32.355 31.700 -0.602 0.000 0.864 19 A N 3.740 126.465 122.820 -0.159 0.000 1.858 19 A HA -0.194 4.070 4.320 -0.094 0.000 0.216 19 A C -0.424 177.095 177.584 -0.107 0.000 1.190 19 A CA 1.734 53.706 52.037 -0.109 0.000 0.617 19 A CB 0.234 19.187 19.000 -0.077 0.000 0.827 19 A HN 0.324 8.386 8.150 -0.147 0.000 0.443 20 K N -5.158 115.172 120.400 -0.118 0.000 2.571 20 K HA 0.167 4.431 4.320 -0.094 0.000 0.289 20 K C -2.035 174.496 176.600 -0.116 0.000 1.028 20 K CA -1.314 54.914 56.287 -0.097 0.000 0.895 20 K CB 2.716 35.179 32.500 -0.061 0.000 1.534 20 K HN -0.873 7.296 8.250 -0.135 0.000 0.421 21 I N 0.807 121.324 120.570 -0.087 0.000 2.382 21 I HA 0.222 4.506 4.170 -0.109 -0.180 0.285 21 I C -1.798 174.255 176.117 -0.107 0.000 1.007 21 I CA -0.502 60.746 61.300 -0.086 0.000 1.142 21 I CB 2.914 40.897 38.000 -0.028 0.000 1.289 21 I HN 0.725 8.897 8.210 -0.062 0.000 0.453 22 E N 7.973 128.070 120.200 -0.173 0.000 2.166 22 E HA 0.687 5.047 4.350 -0.243 -0.157 0.275 22 E C -1.184 175.110 176.600 -0.509 0.000 0.941 22 E CA -1.563 54.654 56.400 -0.305 0.000 0.784 22 E CB 3.200 32.736 29.700 -0.273 0.000 1.115 22 E HN 0.703 8.840 8.360 -0.162 0.126 0.399 23 L N 3.050 123.897 121.223 -0.627 0.000 2.406 23 L HA 0.386 4.261 4.340 -0.774 0.000 0.272 23 L C -1.759 174.641 176.870 -0.784 0.000 0.980 23 L CA -0.770 53.615 54.840 -0.757 0.000 0.831 23 L CB 2.044 43.706 42.059 -0.661 0.000 1.253 23 L HN 0.922 8.873 8.230 -0.464 0.000 0.406 24 H N 1.797 120.530 119.070 -0.562 0.000 2.658 24 H HA 0.576 5.096 4.556 -0.061 0.000 0.337 24 H C -0.753 174.332 175.328 -0.405 0.000 1.009 24 H CA -2.122 53.744 56.048 -0.303 0.000 1.231 24 H CB 2.900 32.565 29.762 -0.161 0.000 1.508 24 H HN 1.071 8.909 8.280 -0.736 0.000 0.517 25 F N 2.793 122.746 119.950 0.005 0.000 2.495 25 F HA 0.470 5.095 4.527 -0.048 -0.127 0.327 25 F C -0.171 175.613 175.800 -0.026 0.000 1.103 25 F CA -1.659 56.315 58.000 -0.044 0.000 0.949 25 F CB 1.454 40.400 39.000 -0.091 0.000 1.142 25 F HN -0.331 8.277 8.300 0.513 0.000 0.457 26 S N 2.721 118.504 115.700 0.138 0.000 2.359 26 S HA -0.367 4.135 4.470 0.052 0.000 0.224 26 S C 0.124 174.763 174.600 0.066 0.000 1.035 26 S CA 3.293 61.538 58.200 0.075 0.000 1.018 26 S CB 0.396 63.629 63.200 0.054 0.000 0.876 26 S HN 0.421 8.806 8.310 0.126 0.000 0.448 27 E N -0.046 120.194 120.200 0.066 0.000 2.338 27 E HA -0.087 4.263 4.350 0.000 0.000 0.272 27 E C -0.922 175.665 176.600 -0.023 0.000 1.029 27 E CA -0.544 55.859 56.400 0.004 0.000 0.872 27 E CB 1.106 30.782 29.700 -0.040 0.000 1.015 27 E HN -0.666 7.743 8.360 0.109 0.017 0.417 28 N N 6.896 125.574 118.700 -0.036 0.000 2.739 28 N HA -0.088 4.616 4.740 -0.059 0.000 0.266 28 N C -0.345 175.108 175.510 -0.094 0.000 1.168 28 N CA -0.108 52.908 53.050 -0.057 0.000 1.055 28 N CB -0.772 37.695 38.487 -0.033 0.000 1.393 28 N HN 0.239 8.602 8.380 -0.028 0.000 0.514 29 L N -0.813 120.309 121.223 -0.168 0.000 3.011 29 L HA 0.457 4.727 4.340 -0.117 0.000 0.185 29 L C -0.209 176.556 176.870 -0.176 0.000 1.457 29 L CA -0.743 53.987 54.840 -0.182 0.000 1.482 29 L CB 1.307 43.212 42.059 -0.256 0.000 2.432 29 L HN -0.484 7.590 8.230 -0.222 0.023 0.546 30 V N -6.315 113.500 119.914 -0.164 0.000 6.753 30 V HA -0.357 3.771 4.120 -0.094 -0.065 0.356 30 V C 0.041 176.097 176.094 -0.063 0.000 0.419 30 V CA 0.721 62.948 62.300 -0.121 0.000 0.743 30 V CB -2.003 29.724 31.823 -0.160 0.000 0.383 30 V HN 0.489 8.481 8.190 -0.151 0.107 0.999 31 T N 5.251 119.801 114.554 -0.007 0.000 3.535 31 T HA -0.033 4.295 4.350 -0.037 0.000 0.238 31 T C 0.004 174.640 174.700 -0.107 0.000 0.909 31 T CA 0.303 62.402 62.100 -0.001 0.000 0.928 31 T CB -0.742 68.174 68.868 0.080 0.000 1.134 31 T HN -0.223 8.033 8.240 0.027 0.000 0.627 32 Q N -0.354 119.344 119.800 -0.171 0.000 2.504 32 Q HA -0.283 3.931 4.340 -0.210 0.000 0.274 32 Q C -1.303 174.385 176.000 -0.521 0.000 1.103 32 Q CA 1.353 56.950 55.803 -0.344 0.000 0.962 32 Q CB -1.593 26.880 28.738 -0.442 0.000 1.322 32 Q HN -0.081 8.022 8.270 -0.106 0.104 0.500 33 F N -2.962 116.984 119.950 -0.006 0.000 2.671 33 F HA 0.245 4.780 4.527 0.014 0.000 0.384 33 F C -0.883 174.927 175.800 0.017 0.000 1.351 33 F CA -0.061 57.944 58.000 0.008 0.000 1.151 33 F CB 0.934 39.941 39.000 0.011 0.000 1.147 33 F HN -0.205 8.105 8.300 0.057 0.025 0.513 34 S N -0.398 115.387 115.700 0.143 0.000 2.607 34 S HA 0.806 5.512 4.470 0.151 -0.145 0.303 34 S C -1.142 173.522 174.600 0.107 0.000 1.086 34 S CA -1.215 57.053 58.200 0.112 0.000 0.995 34 S CB 2.849 66.064 63.200 0.025 0.000 1.084 34 S HN -0.611 7.745 8.310 0.077 0.000 0.507 35 G N -1.210 107.676 108.800 0.142 0.000 2.441 35 G HA2 0.105 4.130 3.960 0.107 0.000 0.294 35 G HA3 0.105 4.135 3.960 0.116 0.000 0.294 35 G C -3.663 171.349 174.900 0.187 0.000 1.393 35 G CA 0.674 45.854 45.100 0.133 0.000 0.796 35 G HN 0.499 8.901 8.290 0.187 0.000 0.494 36 A N -1.332 121.586 122.820 0.163 0.000 2.612 36 A HA 0.896 5.459 4.320 0.209 -0.118 0.293 36 A C -2.165 175.499 177.584 0.133 0.000 1.075 36 A CA -0.352 51.800 52.037 0.191 0.000 0.680 36 A CB 3.391 22.538 19.000 0.247 0.000 1.279 36 A HN 0.117 8.342 8.150 0.125 0.000 0.411 37 K N -1.145 119.328 120.400 0.123 0.000 2.522 37 K HA 0.383 4.760 4.320 0.094 0.000 0.275 37 K C -2.405 174.256 176.600 0.102 0.000 1.006 37 K CA -1.118 55.227 56.287 0.096 0.000 0.890 37 K CB 4.633 37.176 32.500 0.072 0.000 1.475 37 K HN 0.624 8.956 8.250 0.136 0.000 0.441 38 L N 0.460 121.741 121.223 0.098 0.000 2.362 38 L HA 0.902 5.497 4.340 0.115 -0.186 0.271 38 L C -1.976 174.950 176.870 0.095 0.000 1.002 38 L CA -1.855 53.052 54.840 0.112 0.000 0.818 38 L CB 3.601 45.739 42.059 0.132 0.000 1.298 38 L HN 0.507 8.789 8.230 0.087 0.000 0.420 39 V N 1.054 121.016 119.914 0.081 0.000 2.789 39 V HA 0.660 5.006 4.120 0.057 -0.192 0.311 39 V C -1.901 174.219 176.094 0.042 0.000 1.073 39 V CA -2.619 59.707 62.300 0.043 0.000 0.921 39 V CB 3.684 35.497 31.823 -0.017 0.000 1.009 39 V HN 0.726 8.962 8.190 0.077 0.000 0.426 40 M N 1.688 121.274 119.600 -0.023 0.000 2.233 40 M HA 0.597 4.876 4.480 -0.504 -0.102 0.355 40 M C -1.284 174.841 176.300 -0.292 0.000 1.191 40 M CA -0.241 54.879 55.300 -0.299 0.000 1.101 40 M CB 2.173 34.561 32.600 -0.353 0.000 1.592 40 M HN 0.923 9.203 8.290 -0.016 0.000 0.461 41 T N 3.532 117.876 114.554 -0.350 0.000 3.043 41 T HA 0.226 4.438 4.350 -0.229 0.000 0.272 41 T C -1.191 173.371 174.700 -0.230 0.000 0.990 41 T CA -1.068 60.883 62.100 -0.249 0.000 0.897 41 T CB 0.802 69.555 68.868 -0.191 0.000 1.111 41 T HN 0.746 8.571 8.240 -0.492 0.120 0.529 42 A N -1.084 121.565 122.820 -0.285 0.000 2.513 42 A HA 0.340 4.576 4.320 -0.140 0.000 0.296 42 A C -2.928 174.511 177.584 -0.242 0.000 1.052 42 A CA -0.171 51.747 52.037 -0.199 0.000 0.714 42 A CB 2.188 21.100 19.000 -0.147 0.000 1.279 42 A HN -0.403 7.492 8.150 -0.425 0.000 0.397 43 M N 1.870 121.391 119.600 -0.131 0.000 2.569 43 M HA 0.639 5.047 4.480 -0.120 0.000 0.279 43 M C -2.149 174.134 176.300 -0.029 0.000 1.253 43 M CA -2.595 52.648 55.300 -0.096 0.000 0.867 43 M CB 4.958 37.508 32.600 -0.083 0.000 1.727 43 M HN 0.190 8.439 8.290 -0.067 0.000 0.467 44 P HA 0.013 4.428 4.420 -0.009 0.000 0.274 44 P C 0.844 178.139 177.300 -0.009 0.000 1.260 44 P CA 0.452 63.548 63.100 -0.006 0.000 0.793 44 P CB 0.242 31.944 31.700 0.003 0.000 1.048 45 G N -0.401 108.392 108.800 -0.012 0.000 3.078 45 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.227 45 G HA3 -0.306 3.636 3.960 -0.029 0.000 0.227 45 G C 0.062 174.945 174.900 -0.027 0.000 1.306 45 G CA 0.875 45.962 45.100 -0.022 0.000 0.841 45 G HN 0.455 8.740 8.290 -0.008 0.000 0.530 46 M N 0.793 120.379 119.600 -0.023 0.000 2.751 46 M HA 0.057 4.512 4.480 -0.042 0.000 0.252 46 M C 0.527 176.849 176.300 0.037 0.000 1.264 46 M CA 0.339 55.627 55.300 -0.019 0.000 1.237 46 M CB 1.621 34.166 32.600 -0.091 0.000 1.242 46 M HN -0.429 7.756 8.290 -0.016 0.095 0.525 47 E N -4.372 115.862 120.200 0.057 0.000 2.403 47 E HA -0.421 3.941 4.350 0.020 0.000 0.241 47 E C -1.487 175.163 176.600 0.083 0.000 1.201 47 E CA 0.769 57.194 56.400 0.043 0.000 0.721 47 E CB -1.754 27.949 29.700 0.006 0.000 1.245 47 E HN -0.465 7.926 8.360 0.052 0.000 0.392 48 H N -3.620 115.421 119.070 -0.048 0.000 2.671 48 H HA 0.117 4.651 4.556 -0.036 0.000 0.372 48 H C 0.005 175.303 175.328 -0.050 0.000 1.227 48 H CA -1.163 54.860 56.048 -0.042 0.000 1.426 48 H CB 0.881 30.622 29.762 -0.034 0.000 1.480 48 H HN -0.423 8.055 8.280 0.372 0.026 0.611 49 S N 2.026 117.612 115.700 -0.190 0.000 2.554 49 S HA -0.033 4.340 4.470 -0.161 0.000 0.290 49 S C -0.989 173.364 174.600 -0.411 0.000 1.309 49 S CA -0.496 57.560 58.200 -0.240 0.000 1.047 49 S CB 0.307 63.422 63.200 -0.141 0.000 0.828 49 S HN 0.127 8.414 8.310 -0.039 0.000 0.509 50 P HA -0.093 4.310 4.420 -0.283 -0.153 0.266 50 P C -1.719 175.441 177.300 -0.234 0.000 1.195 50 P CA 0.499 63.452 63.100 -0.246 0.000 0.768 50 P CB 0.903 32.506 31.700 -0.161 0.000 0.838 51 M N 1.717 121.199 119.600 -0.196 0.000 2.465 51 M HA 0.190 4.613 4.480 -0.094 0.000 0.284 51 M C -2.183 174.095 176.300 -0.037 0.000 1.212 51 M CA -0.495 54.735 55.300 -0.117 0.000 0.910 51 M CB 4.689 37.212 32.600 -0.129 0.000 1.725 51 M HN 0.662 8.839 8.290 -0.187 0.000 0.477 52 A N 3.757 126.576 122.820 -0.001 0.000 2.520 52 A HA 0.029 4.365 4.320 0.027 0.000 0.245 52 A C -1.479 176.139 177.584 0.056 0.000 1.072 52 A CA 0.597 52.651 52.037 0.028 0.000 0.761 52 A CB -0.041 18.976 19.000 0.029 0.000 1.004 52 A HN 0.396 8.543 8.150 -0.004 0.000 0.499 53 V N 4.387 124.350 119.914 0.082 0.000 2.994 53 V HA 0.186 4.369 4.120 0.105 0.000 0.318 53 V C -1.074 175.075 176.094 0.091 0.000 1.085 53 V CA -2.060 60.308 62.300 0.113 0.000 0.998 53 V CB 4.160 36.104 31.823 0.201 0.000 1.063 53 V HN 0.267 8.392 8.190 0.081 0.114 0.447 54 K N 5.264 125.714 120.400 0.084 0.000 2.262 54 K HA 0.043 4.397 4.320 0.056 0.000 0.288 54 K C -1.208 175.425 176.600 0.054 0.000 1.090 54 K CA 0.111 56.435 56.287 0.061 0.000 0.918 54 K CB -0.355 32.177 32.500 0.053 0.000 1.139 54 K HN 0.315 8.623 8.250 0.097 0.000 0.462 55 A N 3.767 126.620 122.820 0.054 0.000 2.413 55 A HA 0.593 5.109 4.320 0.037 -0.173 0.307 55 A C -1.972 175.638 177.584 0.043 0.000 1.087 55 A CA -1.470 50.596 52.037 0.048 0.000 0.750 55 A CB 3.345 22.384 19.000 0.065 0.000 1.296 55 A HN -0.069 8.114 8.150 0.056 0.000 0.423 56 A N 1.416 124.257 122.820 0.035 0.000 2.318 56 A HA 0.528 4.868 4.320 0.033 0.000 0.317 56 A C -2.107 175.497 177.584 0.034 0.000 1.159 56 A CA -1.349 50.706 52.037 0.031 0.000 0.799 56 A CB 2.221 21.234 19.000 0.022 0.000 1.194 56 A HN 0.989 9.050 8.150 0.031 0.108 0.479 57 V N 3.213 123.150 119.914 0.039 0.000 2.370 57 V HA 0.169 4.316 4.120 0.045 0.000 0.279 57 V C -1.486 174.626 176.094 0.031 0.000 1.029 57 V CA -1.501 60.824 62.300 0.043 0.000 0.870 57 V CB 0.676 32.534 31.823 0.058 0.000 0.984 57 V HN 0.332 8.544 8.190 0.037 0.000 0.451 58 S N 7.987 123.703 115.700 0.027 0.000 2.745 58 S HA 0.413 4.894 4.470 0.017 0.000 0.306 58 S C -1.886 172.728 174.600 0.023 0.000 1.137 58 S CA -1.089 57.123 58.200 0.020 0.000 0.900 58 S CB 2.904 66.113 63.200 0.015 0.000 1.176 58 S HN 0.801 9.024 8.310 0.028 0.104 0.520 59 G N -1.141 107.671 108.800 0.021 0.000 2.605 59 G HA2 0.630 4.774 3.960 0.037 0.000 0.296 59 G HA3 0.630 4.591 3.960 0.027 0.014 0.296 59 G C -1.237 173.681 174.900 0.030 0.000 1.304 59 G CA -1.398 43.719 45.100 0.029 0.000 0.941 59 G HN -0.048 8.252 8.290 0.016 0.000 0.475 60 G N -0.994 107.834 108.800 0.045 0.000 2.525 60 G HA2 -0.047 3.931 3.960 0.030 0.000 0.276 60 G HA3 -0.047 3.946 3.960 0.054 0.000 0.276 60 G C 0.246 175.160 174.900 0.024 0.000 1.388 60 G CA -0.614 44.509 45.100 0.039 0.000 1.050 60 G HN 0.415 8.631 8.290 0.063 0.111 0.520 61 G N -3.999 104.810 108.800 0.015 0.000 2.807 61 G HA2 -0.114 3.848 3.960 0.003 0.000 0.207 61 G HA3 -0.114 3.847 3.960 0.001 0.000 0.207 61 G C -0.983 173.920 174.900 0.004 0.000 1.151 61 G CA 0.203 45.306 45.100 0.006 0.000 0.800 61 G HN 0.145 8.444 8.290 0.014 0.000 0.523 62 D N -0.350 120.058 120.400 0.014 0.000 2.498 62 D HA 0.413 5.054 4.640 0.002 0.000 0.247 62 D C -1.275 175.035 176.300 0.016 0.000 1.070 62 D CA -2.952 51.055 54.000 0.013 0.000 0.842 62 D CB 1.858 42.670 40.800 0.021 0.000 1.361 62 D HN -0.740 7.527 8.370 0.025 0.118 0.484 63 P HA -0.110 4.301 4.420 -0.015 0.000 0.220 63 P C -0.536 176.746 177.300 -0.030 0.000 1.148 63 P CA 1.307 64.394 63.100 -0.022 0.000 0.803 63 P CB 0.571 32.247 31.700 -0.041 0.000 0.782 64 K N -6.189 114.204 120.400 -0.011 0.000 2.505 64 K HA -0.054 4.179 4.320 -0.145 0.000 0.192 64 K C -0.996 175.727 176.600 0.206 0.000 1.025 64 K CA 0.293 56.585 56.287 0.009 0.000 1.086 64 K CB -0.722 31.791 32.500 0.022 0.000 0.840 64 K HN 0.046 8.271 8.250 -0.003 0.024 0.514 65 T N 3.283 117.939 114.554 0.170 0.000 2.963 65 T HA 0.497 5.223 4.350 0.378 -0.148 0.343 65 T C -1.679 173.111 174.700 0.150 0.000 1.146 65 T CA 0.444 62.689 62.100 0.242 0.000 1.016 65 T CB 1.008 69.991 68.868 0.192 0.000 1.046 65 T HN -0.314 7.789 8.240 0.093 0.193 0.496 66 M N 8.258 127.943 119.600 0.143 0.000 2.216 66 M HA 0.192 4.710 4.480 0.063 0.000 0.356 66 M C -2.442 173.853 176.300 -0.008 0.000 1.205 66 M CA -0.849 54.494 55.300 0.071 0.000 1.122 66 M CB 2.624 35.290 32.600 0.110 0.000 1.571 66 M HN 0.800 9.207 8.290 0.195 0.000 0.464 67 V N 6.529 126.446 119.914 0.005 0.000 2.462 67 V HA 0.554 4.838 4.120 -0.046 -0.191 0.288 67 V C -1.762 174.333 176.094 0.003 0.000 1.020 67 V CA -1.099 61.194 62.300 -0.012 0.000 0.857 67 V CB 1.717 33.543 31.823 0.005 0.000 1.013 67 V HN 0.963 9.055 8.190 0.024 0.112 0.431 68 I N 9.513 130.083 120.570 0.000 0.000 2.336 68 I HA 0.423 4.752 4.170 0.029 -0.141 0.292 68 I C -0.740 175.379 176.117 0.003 0.000 0.991 68 I CA -1.748 59.565 61.300 0.021 0.000 1.227 68 I CB 1.649 39.681 38.000 0.053 0.000 1.366 68 I HN 1.232 9.322 8.210 -0.020 0.107 0.466 69 T N 7.893 122.450 114.554 0.006 0.000 2.829 69 T HA 0.483 4.819 4.350 -0.023 0.000 0.282 69 T C -2.087 172.614 174.700 0.002 0.000 0.990 69 T CA -2.879 59.217 62.100 -0.007 0.000 1.028 69 T CB 0.063 68.929 68.868 -0.004 0.000 0.951 69 T HN 0.822 9.071 8.240 0.015 0.000 0.460 70 P HA -0.111 4.316 4.420 0.012 0.000 0.271 70 P C -1.417 175.883 177.300 -0.001 0.000 1.216 70 P CA -0.393 62.703 63.100 -0.007 0.000 0.776 70 P CB 0.666 32.343 31.700 -0.039 0.000 0.881 71 A N 4.609 127.436 122.820 0.012 0.000 1.997 71 A HA 0.113 4.439 4.320 0.010 0.000 0.212 71 A C 0.494 178.088 177.584 0.015 0.000 1.178 71 A CA 0.203 52.248 52.037 0.015 0.000 0.698 71 A CB 1.165 20.179 19.000 0.023 0.000 0.842 71 A HN 0.668 8.724 8.150 0.020 0.107 0.458 72 S N -0.667 115.045 115.700 0.020 0.000 2.617 72 S HA 0.374 4.858 4.470 0.024 0.000 0.283 72 S C -2.318 172.289 174.600 0.012 0.000 1.189 72 S CA -2.639 55.576 58.200 0.025 0.000 1.036 72 S CB 0.667 63.895 63.200 0.046 0.000 1.014 72 S HN -0.597 7.725 8.310 0.020 0.000 0.522 73 P HA -0.021 4.396 4.420 -0.005 0.000 0.264 73 P C -1.383 175.929 177.300 0.020 0.000 1.236 73 P CA -0.168 62.938 63.100 0.010 0.000 0.811 73 P CB -0.349 31.362 31.700 0.018 0.000 0.840 74 L N 5.162 126.373 121.223 -0.020 0.000 2.660 74 L HA -0.291 4.020 4.340 -0.048 0.000 0.272 74 L C 0.463 177.380 176.870 0.077 0.000 1.194 74 L CA 0.619 55.431 54.840 -0.046 0.000 0.945 74 L CB -1.131 40.826 42.059 -0.170 0.000 1.212 74 L HN 0.054 8.258 8.230 -0.044 0.000 0.490 75 T N 2.250 116.917 114.554 0.189 0.000 2.937 75 T HA 0.250 4.679 4.350 0.131 0.000 0.283 75 T C -0.589 174.265 174.700 0.256 0.000 1.012 75 T CA -2.528 59.681 62.100 0.181 0.000 0.997 75 T CB 3.083 72.029 68.868 0.130 0.000 1.136 75 T HN -0.418 7.989 8.240 0.278 0.000 0.551 76 A N 0.999 123.916 122.820 0.162 0.000 2.584 76 A HA -0.346 4.122 4.320 0.157 -0.054 0.239 76 A C -0.487 177.163 177.584 0.110 0.000 1.043 76 A CA 1.499 53.617 52.037 0.135 0.000 0.756 76 A CB -0.024 19.023 19.000 0.079 0.000 0.963 76 A HN 0.487 8.709 8.150 0.120 0.000 0.511 77 G N 2.768 111.622 108.800 0.091 0.000 2.350 77 G HA2 0.001 3.919 3.960 -0.071 0.000 0.276 77 G HA3 0.001 3.936 3.960 -0.198 -0.093 0.276 77 G C -2.822 172.023 174.900 -0.092 0.000 1.313 77 G CA 0.203 45.262 45.100 -0.069 0.000 0.903 77 G HN 0.294 8.563 8.290 0.135 0.103 0.490 78 T N 2.281 116.633 114.554 -0.336 0.000 2.876 78 T HA 0.945 5.370 4.350 -0.114 -0.143 0.289 78 T C -1.186 173.131 174.700 -0.638 0.000 1.014 78 T CA -0.330 61.591 62.100 -0.299 0.000 0.986 78 T CB 3.150 71.905 68.868 -0.188 0.000 1.021 78 T HN 0.438 8.274 8.240 -0.492 0.109 0.458 79 Y N 2.370 122.330 120.300 -0.566 0.000 2.609 79 Y HA 0.499 4.928 4.550 -0.379 -0.107 0.342 79 Y C -1.817 173.728 175.900 -0.591 0.000 1.058 79 Y CA -1.470 56.237 58.100 -0.655 0.000 1.055 79 Y CB 4.954 42.830 38.460 -0.972 0.000 1.292 79 Y HN 1.202 9.220 8.280 -0.437 0.000 0.476 80 K N 0.690 120.987 120.400 -0.171 0.000 2.463 80 K HA 0.523 4.961 4.320 -0.063 -0.155 0.255 80 K C -1.241 175.374 176.600 0.024 0.000 0.942 80 K CA -1.204 55.038 56.287 -0.074 0.000 0.814 80 K CB 3.765 36.225 32.500 -0.067 0.000 1.122 80 K HN 0.829 9.028 8.250 -0.086 0.000 0.425 81 V N 8.239 128.228 119.914 0.124 0.000 2.455 81 V HA 0.040 4.410 4.120 0.166 -0.151 0.273 81 V C -1.330 174.814 176.094 0.082 0.000 1.045 81 V CA 0.244 62.647 62.300 0.172 0.000 0.976 81 V CB 0.378 32.366 31.823 0.276 0.000 0.993 81 V HN 1.046 9.224 8.190 0.151 0.102 0.475 82 D N 8.524 128.954 120.400 0.049 0.000 2.280 82 D HA 0.472 5.143 4.640 -0.165 -0.130 0.236 82 D C -0.791 175.550 176.300 0.069 0.000 1.082 82 D CA -0.355 53.621 54.000 -0.040 0.000 0.834 82 D CB 1.620 42.394 40.800 -0.043 0.000 1.100 82 D HN 0.508 8.928 8.370 0.083 0.000 0.486 83 W N 0.983 122.325 121.300 0.071 0.000 2.689 83 W HA 0.624 5.448 4.660 0.082 -0.115 0.340 83 W C -2.478 174.097 176.519 0.093 0.000 1.060 83 W CA -2.622 54.776 57.345 0.087 0.000 1.218 83 W CB 2.919 32.441 29.460 0.103 0.000 1.410 83 W HN 1.038 8.798 8.180 -0.516 0.110 0.528 84 R N 0.792 121.608 120.500 0.527 0.000 2.473 84 R HA 0.569 5.287 4.340 0.429 -0.121 0.303 84 R C -1.847 174.717 176.300 0.439 0.000 1.002 84 R CA -0.656 55.697 56.100 0.423 0.000 0.884 84 R CB 3.214 33.632 30.300 0.198 0.000 1.173 84 R HN 1.020 9.575 8.270 0.475 0.000 0.464 85 A N 5.210 128.319 122.820 0.482 0.000 2.317 85 A HA 0.397 4.759 4.320 0.070 0.000 0.327 85 A C -2.825 174.826 177.584 0.113 0.000 1.178 85 A CA -1.631 50.496 52.037 0.150 0.000 0.817 85 A CB 2.773 21.716 19.000 -0.094 0.000 1.189 85 A HN 1.089 9.698 8.150 0.765 0.000 0.489 86 V N 2.486 122.429 119.914 0.048 0.000 2.823 86 V HA 0.317 4.496 4.120 0.097 0.000 0.312 86 V C -1.363 174.746 176.094 0.025 0.000 1.072 86 V CA -1.651 60.695 62.300 0.078 0.000 0.937 86 V CB 4.388 36.292 31.823 0.136 0.000 1.013 86 V HN 0.782 8.980 8.190 0.013 0.000 0.430 87 S N 3.360 119.082 115.700 0.036 0.000 2.718 87 S HA 0.342 4.794 4.470 -0.030 0.000 0.300 87 S C 0.767 175.403 174.600 0.059 0.000 1.117 87 S CA -3.009 55.196 58.200 0.008 0.000 1.002 87 S CB 1.323 64.505 63.200 -0.030 0.000 1.092 87 S HN 0.528 8.883 8.310 0.076 0.000 0.542 88 S N 3.078 118.804 115.700 0.042 0.000 2.359 88 S HA -0.297 4.226 4.470 0.089 0.000 0.222 88 S C 1.156 175.793 174.600 0.061 0.000 1.038 88 S CA 3.204 61.439 58.200 0.059 0.000 1.051 88 S CB 0.151 63.371 63.200 0.032 0.000 0.944 88 S HN 0.653 8.969 8.310 0.010 0.000 0.433 89 D N 0.506 120.938 120.400 0.052 0.000 2.977 89 D HA 0.108 4.777 4.640 0.049 0.000 0.241 89 D C -0.729 175.621 176.300 0.082 0.000 1.206 89 D CA 0.256 54.292 54.000 0.060 0.000 0.902 89 D CB -1.378 39.457 40.800 0.059 0.000 1.131 89 D HN 0.168 8.561 8.370 0.038 0.000 0.447 90 T N -3.502 111.093 114.554 0.070 0.000 13.809 90 T HA -0.598 3.774 4.350 0.037 0.000 0.419 90 T C 0.047 174.829 174.700 0.137 0.000 1.441 90 T CA 2.356 64.495 62.100 0.064 0.000 2.343 90 T CB -0.915 67.969 68.868 0.027 0.000 2.778 90 T HN 0.223 8.388 8.240 0.064 0.114 0.436 91 H N 3.296 122.375 119.070 0.014 0.000 2.499 91 H HA -0.227 4.346 4.556 0.029 0.000 0.321 91 H C -2.195 173.159 175.328 0.044 0.000 1.026 91 H CA -1.178 54.888 56.048 0.029 0.000 1.077 91 H CB -0.890 28.891 29.762 0.032 0.000 1.612 91 H HN 0.114 8.463 8.280 0.115 0.000 0.374 92 P HA 0.237 4.900 4.420 0.182 -0.134 0.271 92 P C -0.590 176.871 177.300 0.269 0.000 1.216 92 P CA -0.194 63.018 63.100 0.186 0.000 0.771 92 P CB 0.693 32.449 31.700 0.092 0.000 0.864 93 I N 0.447 121.214 120.570 0.328 0.000 2.362 93 I HA 0.546 4.910 4.170 0.323 0.000 0.289 93 I C -1.317 175.092 176.117 0.488 0.000 0.994 93 I CA -1.463 60.089 61.300 0.420 0.000 1.158 93 I CB 1.773 40.087 38.000 0.523 0.000 1.315 93 I HN 0.764 9.152 8.210 0.296 0.000 0.451 94 T N 2.930 117.610 114.554 0.210 0.000 2.824 94 T HA 0.734 5.220 4.350 0.016 -0.127 0.282 94 T C -0.626 173.795 174.700 -0.467 0.000 0.993 94 T CA -2.323 59.745 62.100 -0.053 0.000 0.967 94 T CB 2.040 70.891 68.868 -0.027 0.000 0.960 94 T HN 0.066 8.390 8.240 0.140 0.000 0.441 95 G N 2.604 110.711 108.800 -1.154 0.000 2.608 95 G HA2 0.249 3.808 3.960 -0.668 0.000 0.291 95 G HA3 0.249 3.112 3.960 -1.828 0.000 0.291 95 G C -2.813 171.331 174.900 -1.259 0.000 1.425 95 G CA -0.061 44.245 45.100 -1.324 0.000 0.787 95 G HN 0.731 8.270 8.290 -1.252 0.000 0.484 96 S N -0.498 114.776 115.700 -0.709 0.000 2.550 96 S HA 0.735 5.106 4.470 -0.381 -0.130 0.270 96 S C -1.420 173.121 174.600 -0.098 0.000 1.145 96 S CA -0.655 57.336 58.200 -0.347 0.000 0.852 96 S CB 4.014 67.086 63.200 -0.213 0.000 1.119 96 S HN 0.030 8.026 8.310 -0.524 0.000 0.465 97 V N 2.146 122.084 119.914 0.040 0.000 2.577 97 V HA 0.301 4.479 4.120 0.097 0.000 0.303 97 V C -1.210 174.969 176.094 0.143 0.000 1.042 97 V CA -1.369 61.007 62.300 0.126 0.000 0.872 97 V CB 3.318 35.268 31.823 0.212 0.000 0.998 97 V HN 0.989 9.209 8.190 0.050 0.000 0.423 98 T N 8.463 123.084 114.554 0.111 0.000 2.928 98 T HA 0.716 5.228 4.350 0.021 -0.149 0.284 98 T C -1.339 173.493 174.700 0.221 0.000 1.008 98 T CA -0.572 61.576 62.100 0.080 0.000 1.057 98 T CB 1.068 69.939 68.868 0.004 0.000 1.018 98 T HN 0.169 8.466 8.240 0.096 0.000 0.493 99 F N 1.998 122.000 119.950 0.087 0.000 2.711 99 F HA 0.638 5.202 4.527 0.062 0.000 0.313 99 F C -3.241 172.638 175.800 0.132 0.000 1.141 99 F CA -2.022 56.031 58.000 0.088 0.000 0.941 99 F CB 3.051 42.094 39.000 0.072 0.000 1.349 99 F HN 0.805 8.975 8.300 -0.216 0.000 0.464 100 K N -1.487 119.152 120.400 0.399 0.000 2.340 100 K HA 0.777 5.365 4.320 0.203 -0.146 0.244 100 K C -0.915 175.919 176.600 0.391 0.000 0.973 100 K CA -1.487 54.970 56.287 0.283 0.000 0.828 100 K CB 4.023 36.613 32.500 0.150 0.000 1.226 100 K HN 0.642 9.148 8.250 0.427 0.000 0.437 101 V N 0.443 120.550 119.914 0.321 0.000 2.789 101 V HA 0.731 5.156 4.120 0.223 -0.172 0.311 101 V C -1.000 175.195 176.094 0.167 0.000 1.073 101 V CA -2.101 60.360 62.300 0.269 0.000 0.921 101 V CB 3.434 35.477 31.823 0.366 0.000 1.009 101 V HN 0.845 9.093 8.190 0.261 0.099 0.426 102 K N 0.000 120.470 120.400 0.117 0.000 2.780 102 K HA 0.000 4.369 4.320 0.081 0.000 0.191 102 K CA 0.000 56.337 56.287 0.082 0.000 0.838 102 K CB 0.000 32.536 32.500 0.060 0.000 1.064 102 K HN 0.000 8.238 8.250 0.110 0.078 0.543