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 1wiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLLS HMDDPDIDAP ISHQTSDIDQ SSVDTLLSFG FAEDVARKAL DATA SEQUENCE KASGGDIEKA TDWVFNNSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.989 3.960 0.049 0.000 0.000 1 G C 0.000 174.921 174.900 0.035 0.000 0.000 1 G CA 0.000 45.127 45.100 0.045 0.000 0.000 2 S N 1.728 117.447 115.700 0.033 0.000 2.633 2 S HA 0.133 4.620 4.470 0.029 0.000 0.271 2 S C -2.089 172.524 174.600 0.022 0.000 1.112 2 S CA 0.145 58.361 58.200 0.026 0.000 0.828 2 S CB 1.649 64.860 63.200 0.018 0.000 1.086 2 S HN 0.510 9.285 8.310 0.034 -0.445 0.461 3 S N -0.506 115.206 115.700 0.019 0.000 2.688 3 S HA 0.348 4.825 4.470 0.012 0.000 0.269 3 S C -1.399 173.208 174.600 0.012 0.000 1.060 3 S CA 0.386 58.596 58.200 0.015 0.000 0.844 3 S CB 0.722 63.934 63.200 0.019 0.000 1.095 3 S HN 0.234 8.555 8.310 0.018 0.000 0.466 4 G N 1.921 110.726 108.800 0.008 0.000 2.548 4 G HA2 0.130 4.094 3.960 0.008 0.000 0.301 4 G HA3 0.130 4.091 3.960 0.003 0.000 0.301 4 G C -2.293 172.607 174.900 0.001 0.000 1.349 4 G CA 0.680 45.783 45.100 0.005 0.000 0.792 4 G HN 0.156 8.450 8.290 0.007 0.000 0.481 5 S N -0.606 115.092 115.700 -0.003 0.000 2.678 5 S HA 0.435 4.896 4.470 -0.015 0.000 0.290 5 S C -1.995 172.597 174.600 -0.012 0.000 1.047 5 S CA -0.327 57.867 58.200 -0.010 0.000 0.851 5 S CB 1.220 64.417 63.200 -0.006 0.000 1.058 5 S HN 0.866 9.175 8.310 -0.002 0.000 0.451 6 S N 1.761 117.447 115.700 -0.022 0.000 2.683 6 S HA 0.561 5.022 4.470 -0.016 0.000 0.278 6 S C -1.128 173.452 174.600 -0.034 0.000 1.059 6 S CA 0.014 58.202 58.200 -0.021 0.000 0.847 6 S CB 1.285 64.476 63.200 -0.014 0.000 1.078 6 S HN 0.728 9.019 8.310 -0.032 0.000 0.456 7 G N 0.254 109.038 108.800 -0.028 0.000 2.885 7 G HA2 -0.119 3.827 3.960 -0.023 0.000 0.685 7 G HA3 -0.119 3.812 3.960 -0.049 0.000 0.685 7 G C -3.004 171.877 174.900 -0.033 0.000 1.216 7 G CA -0.589 44.491 45.100 -0.034 0.000 0.790 7 G HN 0.068 8.348 8.290 -0.018 0.000 0.631 8 L N 1.226 122.440 121.223 -0.016 0.000 2.526 8 L HA 0.343 4.686 4.340 0.006 0.000 0.263 8 L C -1.727 175.152 176.870 0.015 0.000 0.943 8 L CA 0.670 55.513 54.840 0.004 0.000 0.859 8 L CB 2.027 44.093 42.059 0.012 0.000 1.313 8 L HN -0.043 8.180 8.230 -0.012 0.000 0.406 9 L N 4.531 125.776 121.223 0.035 0.000 2.932 9 L HA 0.029 4.387 4.340 0.029 0.000 0.225 9 L C -1.025 175.882 176.870 0.062 0.000 1.056 9 L CA 0.576 55.438 54.840 0.037 0.000 1.130 9 L CB 0.534 42.607 42.059 0.024 0.000 1.367 9 L HN 0.178 8.442 8.230 0.058 0.000 0.627 10 S N 0.690 116.426 115.700 0.060 0.000 3.267 10 S HA -0.261 4.237 4.470 0.048 0.000 0.389 10 S C -0.897 173.764 174.600 0.101 0.000 0.863 10 S CA 0.973 59.207 58.200 0.058 0.000 1.354 10 S CB 0.017 63.237 63.200 0.033 0.000 1.008 10 S HN -0.029 8.309 8.310 0.048 0.000 0.602 11 H N 4.345 123.415 119.070 0.000 0.000 2.675 11 H HA 0.153 4.710 4.556 0.001 0.000 0.258 11 H C -1.437 173.890 175.328 -0.003 0.000 1.271 11 H CA -0.368 55.681 56.048 0.000 0.000 1.462 11 H CB -0.291 29.472 29.762 0.002 0.000 1.467 11 H HN -0.002 8.364 8.280 0.142 0.000 0.501 12 M N 6.446 125.881 119.600 -0.275 0.000 1.996 12 M HA 0.158 4.409 4.480 -0.382 0.000 0.268 12 M C -1.343 174.826 176.300 -0.218 0.000 0.888 12 M CA 0.605 55.745 55.300 -0.268 0.000 0.939 12 M CB 0.675 33.203 32.600 -0.120 0.000 1.736 12 M HN 0.214 8.414 8.290 -0.149 0.000 0.407 13 D N 1.944 122.176 120.400 -0.280 0.000 1.225 13 D HA -0.040 4.526 4.640 -0.124 0.000 0.724 13 D C -1.557 174.655 176.300 -0.146 0.000 0.918 13 D CA 0.660 54.565 54.000 -0.159 0.000 0.721 13 D CB 0.830 41.569 40.800 -0.101 0.000 3.084 13 D HN 0.225 8.335 8.370 -0.433 0.000 0.226 14 D N -2.189 118.124 120.400 -0.144 0.000 2.663 14 D HA 0.293 4.901 4.640 -0.053 0.000 0.233 14 D C -2.046 174.340 176.300 0.144 0.000 1.240 14 D CA -1.700 52.282 54.000 -0.029 0.000 0.774 14 D CB 2.797 43.598 40.800 0.002 0.000 1.443 14 D HN -0.349 7.914 8.370 -0.177 0.000 0.441 15 P HA 0.112 4.841 4.420 0.515 0.000 0.233 15 P C -1.301 176.106 177.300 0.178 0.000 1.167 15 P CA 0.507 63.800 63.100 0.322 0.000 0.770 15 P CB 0.804 32.633 31.700 0.215 0.000 0.837 16 D N -1.525 118.968 120.400 0.155 0.000 2.323 16 D HA 0.129 4.824 4.640 0.091 0.000 0.242 16 D C -1.127 175.223 176.300 0.084 0.000 1.347 16 D CA -0.128 53.938 54.000 0.110 0.000 0.988 16 D CB 0.718 41.586 40.800 0.113 0.000 1.314 16 D HN -0.170 8.241 8.370 0.146 0.047 0.564 17 I N 3.387 123.997 120.570 0.067 0.000 2.320 17 I HA 0.038 4.232 4.170 0.040 0.000 0.283 17 I C -0.794 175.343 176.117 0.034 0.000 1.086 17 I CA 0.312 61.639 61.300 0.044 0.000 1.539 17 I CB -0.887 37.135 38.000 0.036 0.000 1.504 17 I HN 0.229 8.483 8.210 0.073 0.000 0.661 18 D N 2.369 122.790 120.400 0.035 0.000 3.816 18 D HA -0.024 4.628 4.640 0.021 0.000 0.228 18 D C -1.674 174.640 176.300 0.023 0.000 1.508 18 D CA 1.098 55.113 54.000 0.025 0.000 1.093 18 D CB 0.687 41.500 40.800 0.021 0.000 1.326 18 D HN -0.329 8.008 8.370 0.044 0.060 0.787 19 A N 0.780 123.616 122.820 0.028 0.000 2.599 19 A HA 0.288 4.617 4.320 0.014 0.000 0.300 19 A C -2.271 175.330 177.584 0.028 0.000 1.151 19 A CA -0.360 51.691 52.037 0.024 0.000 0.883 19 A CB 0.569 19.584 19.000 0.026 0.000 1.480 19 A HN -0.026 8.142 8.150 0.031 0.000 0.401 20 P HA 0.116 4.548 4.420 0.021 0.000 0.228 20 P C -1.642 175.668 177.300 0.016 0.000 1.748 20 P CA -0.058 63.052 63.100 0.017 0.000 0.909 20 P CB -1.901 29.805 31.700 0.011 0.000 1.882 21 I N 0.825 121.409 120.570 0.022 0.000 2.534 21 I HA 0.054 4.233 4.170 0.014 0.000 0.286 21 I C -0.751 175.387 176.117 0.035 0.000 1.094 21 I CA -0.562 60.748 61.300 0.017 0.000 1.055 21 I CB 1.755 39.756 38.000 0.002 0.000 1.225 21 I HN -0.229 7.911 8.210 0.033 0.089 0.435 22 S N 6.202 121.924 115.700 0.036 0.000 2.715 22 S HA -0.246 4.267 4.470 0.072 0.000 0.318 22 S C -0.010 174.640 174.600 0.083 0.000 1.242 22 S CA 0.697 58.932 58.200 0.059 0.000 1.044 22 S CB 0.628 63.850 63.200 0.037 0.000 0.760 22 S HN 0.184 8.508 8.310 0.024 0.000 0.501 23 H N 3.023 122.089 119.070 -0.007 0.000 3.152 23 H HA -0.167 4.386 4.556 -0.005 0.000 0.319 23 H C 0.171 175.492 175.328 -0.011 0.000 0.994 23 H CA 1.251 57.294 56.048 -0.007 0.000 1.370 23 H CB 0.479 30.236 29.762 -0.007 0.000 1.322 23 H HN 0.116 8.536 8.280 0.233 0.000 0.590 24 Q N 2.689 122.410 119.800 -0.130 0.000 2.382 24 Q HA -0.093 4.224 4.340 -0.039 0.000 0.229 24 Q C -0.005 175.974 176.000 -0.035 0.000 1.006 24 Q CA 0.264 56.020 55.803 -0.079 0.000 0.916 24 Q CB 1.213 29.883 28.738 -0.112 0.000 1.235 24 Q HN 0.174 8.231 8.270 -0.354 0.000 0.512 25 T N 1.438 115.978 114.554 -0.024 0.000 0.541 25 T HA -0.220 4.118 4.350 -0.020 0.000 0.774 25 T C -0.928 173.774 174.700 0.002 0.000 0.992 25 T CA 0.461 62.553 62.100 -0.014 0.000 4.077 25 T CB 0.279 69.136 68.868 -0.019 0.000 2.303 25 T HN 0.140 8.363 8.240 -0.028 0.000 0.398 26 S N 1.929 117.621 115.700 -0.012 0.000 2.592 26 S HA -0.209 4.256 4.470 -0.009 0.000 0.256 26 S C 0.296 174.889 174.600 -0.011 0.000 1.369 26 S CA 0.437 58.628 58.200 -0.016 0.000 0.984 26 S CB 0.497 63.675 63.200 -0.037 0.000 0.919 26 S HN 0.092 8.389 8.310 -0.022 0.000 0.576 27 D N -0.209 120.179 120.400 -0.021 0.000 2.311 27 D HA -0.232 4.405 4.640 -0.006 0.000 0.212 27 D C 0.270 176.548 176.300 -0.036 0.000 0.972 27 D CA 2.142 56.127 54.000 -0.024 0.000 0.887 27 D CB 0.026 40.803 40.800 -0.038 0.000 0.915 27 D HN 0.144 8.497 8.370 -0.028 0.000 0.497 28 I N 0.651 121.190 120.570 -0.052 0.000 2.691 28 I HA -0.330 3.792 4.170 -0.081 0.000 0.288 28 I C -0.877 175.213 176.117 -0.045 0.000 1.143 28 I CA 0.493 61.752 61.300 -0.068 0.000 1.364 28 I CB -0.694 37.250 38.000 -0.094 0.000 1.435 28 I HN -0.579 7.553 8.210 -0.054 0.045 0.551 29 D N 7.007 127.383 120.400 -0.039 0.000 2.455 29 D HA -0.114 4.527 4.640 0.001 0.000 0.241 29 D C 0.761 177.045 176.300 -0.028 0.000 1.138 29 D CA 0.627 54.615 54.000 -0.019 0.000 0.877 29 D CB 0.901 41.690 40.800 -0.018 0.000 1.187 29 D HN -0.247 8.094 8.370 -0.048 0.000 0.451 30 Q N 3.359 123.150 119.800 -0.015 0.000 2.124 30 Q HA -0.337 3.988 4.340 -0.025 0.000 0.202 30 Q C 1.921 177.911 176.000 -0.017 0.000 0.977 30 Q CA 3.654 59.447 55.803 -0.018 0.000 0.850 30 Q CB 0.015 28.746 28.738 -0.012 0.000 0.901 30 Q HN 0.478 8.747 8.270 -0.003 0.000 0.429 31 S N -1.548 114.146 115.700 -0.011 0.000 2.382 31 S HA -0.248 4.220 4.470 -0.003 0.000 0.228 31 S C 1.915 176.502 174.600 -0.021 0.000 1.027 31 S CA 3.552 61.747 58.200 -0.008 0.000 0.991 31 S CB -1.038 62.161 63.200 -0.001 0.000 0.823 31 S HN 0.252 8.559 8.310 -0.006 0.000 0.469 32 S N 1.827 117.505 115.700 -0.038 0.000 2.343 32 S HA -0.250 4.178 4.470 -0.070 0.000 0.219 32 S C 2.219 176.771 174.600 -0.080 0.000 1.033 32 S CA 3.475 61.633 58.200 -0.068 0.000 1.014 32 S CB -0.458 62.693 63.200 -0.082 0.000 0.915 32 S HN -0.241 7.937 8.310 -0.034 0.112 0.435 33 V N 1.538 121.412 119.914 -0.066 0.000 2.439 33 V HA -0.479 3.596 4.120 -0.076 0.000 0.253 33 V C 1.891 177.971 176.094 -0.023 0.000 1.074 33 V CA 4.710 66.978 62.300 -0.054 0.000 1.076 33 V CB -0.197 31.600 31.823 -0.043 0.000 0.664 33 V HN -0.594 7.560 8.190 -0.059 0.000 0.461 34 D N -1.960 118.432 120.400 -0.015 0.000 2.162 34 D HA -0.212 4.443 4.640 0.024 0.000 0.203 34 D C 1.688 177.998 176.300 0.018 0.000 0.967 34 D CA 3.167 57.174 54.000 0.012 0.000 0.840 34 D CB -0.221 40.588 40.800 0.015 0.000 0.972 34 D HN -0.503 7.733 8.370 -0.021 0.122 0.482 35 T N 1.962 116.502 114.554 -0.024 0.000 2.822 35 T HA -0.308 4.070 4.350 0.048 0.000 0.270 35 T C 2.004 176.594 174.700 -0.183 0.000 1.064 35 T CA 4.405 66.471 62.100 -0.057 0.000 1.131 35 T CB -0.286 68.514 68.868 -0.113 0.000 0.858 35 T HN -0.720 7.391 8.240 -0.039 0.106 0.483 36 L N -1.178 119.961 121.223 -0.140 0.000 2.416 36 L HA 0.002 4.175 4.340 -0.278 0.000 0.216 36 L C 1.010 178.026 176.870 0.244 0.000 1.098 36 L CA 1.760 56.597 54.840 -0.005 0.000 0.840 36 L CB -0.088 41.977 42.059 0.010 0.000 0.981 36 L HN -0.468 7.573 8.230 -0.085 0.138 0.462 37 L N 0.360 121.663 121.223 0.134 0.000 2.046 37 L HA -0.276 4.328 4.340 0.135 -0.183 0.208 37 L C 2.688 179.623 176.870 0.107 0.000 1.077 37 L CA 3.035 57.945 54.840 0.117 0.000 0.747 37 L CB -0.344 41.758 42.059 0.072 0.000 0.896 37 L HN -0.584 7.538 8.230 0.073 0.152 0.432 38 S N -1.121 114.671 115.700 0.154 0.000 2.357 38 S HA -0.235 4.282 4.470 0.079 0.000 0.221 38 S C 1.527 176.221 174.600 0.157 0.000 1.031 38 S CA 2.720 61.009 58.200 0.149 0.000 0.982 38 S CB 0.103 63.411 63.200 0.179 0.000 0.853 38 S HN -0.312 8.098 8.310 0.169 0.001 0.458 39 F N -0.029 119.889 119.950 -0.055 0.000 2.063 39 F HA -0.293 4.189 4.527 -0.075 0.000 0.298 39 F C 0.989 176.506 175.800 -0.471 0.000 1.109 39 F CA 1.761 59.667 58.000 -0.156 0.000 1.212 39 F CB 0.645 39.676 39.000 0.051 0.000 0.973 39 F HN -0.841 7.878 8.300 0.699 0.000 0.480 40 G N -4.076 104.419 108.800 -0.508 0.000 2.481 40 G HA2 -0.197 3.603 3.960 -0.265 0.000 0.234 40 G HA3 -0.197 3.426 3.960 -0.561 0.000 0.234 40 G C -1.787 172.592 174.900 -0.868 0.000 2.038 40 G CA -0.004 44.736 45.100 -0.599 0.000 0.899 40 G HN -0.655 7.452 8.290 -0.305 0.000 0.543 41 F N -2.032 118.003 119.950 0.141 0.000 2.668 41 F HA 0.216 4.818 4.527 0.125 0.000 0.309 41 F C -1.546 174.301 175.800 0.079 0.000 1.117 41 F CA -2.128 55.942 58.000 0.117 0.000 0.951 41 F CB 2.492 41.562 39.000 0.117 0.000 1.323 41 F HN -0.662 7.626 8.300 -0.021 0.000 0.451 42 A N 1.075 124.057 122.820 0.269 0.000 2.409 42 A HA 0.215 4.609 4.320 0.124 0.000 0.262 42 A C 1.067 178.727 177.584 0.128 0.000 1.113 42 A CA -0.381 51.750 52.037 0.156 0.000 0.790 42 A CB 0.481 19.559 19.000 0.129 0.000 1.046 42 A HN 0.439 8.772 8.150 0.305 0.000 0.496 43 E N 4.430 124.682 120.200 0.086 0.000 2.187 43 E HA -0.502 3.881 4.350 0.055 0.000 0.199 43 E C 0.898 177.516 176.600 0.031 0.000 1.004 43 E CA 3.749 60.180 56.400 0.052 0.000 0.813 43 E CB -0.216 29.505 29.700 0.034 0.000 0.736 43 E HN 0.717 9.123 8.360 0.077 0.000 0.468 44 D N -1.852 118.573 120.400 0.042 0.000 2.084 44 D HA -0.234 4.411 4.640 0.008 0.000 0.194 44 D C 2.561 178.875 176.300 0.023 0.000 0.990 44 D CA 3.007 57.025 54.000 0.029 0.000 0.826 44 D CB -0.844 39.984 40.800 0.047 0.000 0.971 44 D HN 0.258 8.647 8.370 0.056 0.014 0.453 45 V N 0.890 120.847 119.914 0.072 0.000 2.490 45 V HA -0.436 3.762 4.120 0.131 0.000 0.250 45 V C 1.476 177.558 176.094 -0.019 0.000 1.061 45 V CA 3.303 65.661 62.300 0.097 0.000 1.064 45 V CB -0.195 31.731 31.823 0.171 0.000 0.670 45 V HN -0.696 7.487 8.190 0.098 0.065 0.461 46 A N -1.453 121.363 122.820 -0.006 0.000 1.978 46 A HA -0.303 3.953 4.320 -0.106 0.000 0.220 46 A C 1.837 179.331 177.584 -0.150 0.000 1.170 46 A CA 3.475 55.473 52.037 -0.064 0.000 0.636 46 A CB -0.824 18.180 19.000 0.008 0.000 0.810 46 A HN 0.783 8.753 8.150 0.051 0.210 0.448 47 R N -3.823 116.597 120.500 -0.134 0.000 2.127 47 R HA -0.227 4.010 4.340 -0.171 0.000 0.217 47 R C 2.243 178.364 176.300 -0.299 0.000 1.074 47 R CA 2.566 58.562 56.100 -0.174 0.000 0.991 47 R CB 0.278 30.511 30.300 -0.110 0.000 0.895 47 R HN -0.459 7.635 8.270 -0.083 0.126 0.450 48 K N -0.179 120.016 120.400 -0.341 0.000 2.057 48 K HA -0.291 3.737 4.320 -0.485 0.000 0.206 48 K C 2.125 177.882 176.600 -1.405 0.000 1.050 48 K CA 3.268 59.177 56.287 -0.632 0.000 0.935 48 K CB -0.057 32.268 32.500 -0.292 0.000 0.715 48 K HN -0.180 7.845 8.250 -0.210 0.099 0.439 49 A N -0.969 121.183 122.820 -1.114 0.000 1.898 49 A HA -0.180 2.939 4.320 -2.002 0.000 0.216 49 A C 1.973 179.122 177.584 -0.724 0.000 1.181 49 A CA 3.172 54.589 52.037 -1.033 0.000 0.620 49 A CB -0.417 18.412 19.000 -0.285 0.000 0.819 49 A HN 0.679 8.365 8.150 -0.583 0.114 0.442 50 L N -3.509 117.422 121.223 -0.487 0.000 2.478 50 L HA -0.250 3.913 4.340 -0.295 0.000 0.223 50 L C 1.264 177.935 176.870 -0.332 0.000 1.140 50 L CA 1.562 56.203 54.840 -0.332 0.000 0.842 50 L CB -0.621 41.299 42.059 -0.232 0.000 0.953 50 L HN -0.451 7.453 8.230 -0.431 0.067 0.452 51 K N -0.270 119.860 120.400 -0.450 0.000 2.098 51 K HA -0.209 3.965 4.320 -0.245 0.000 0.203 51 K C 1.151 177.544 176.600 -0.345 0.000 1.051 51 K CA 2.486 58.561 56.287 -0.354 0.000 0.957 51 K CB 0.013 32.308 32.500 -0.342 0.000 0.738 51 K HN -0.265 7.491 8.250 -0.613 0.126 0.447 52 A N -2.190 120.301 122.820 -0.548 0.000 1.935 52 A HA 0.018 4.225 4.320 -0.188 0.000 0.214 52 A C 1.737 179.187 177.584 -0.225 0.000 1.178 52 A CA 2.069 53.895 52.037 -0.352 0.000 0.640 52 A CB 0.207 18.964 19.000 -0.405 0.000 0.825 52 A HN -0.380 7.221 8.150 -0.916 0.000 0.447 53 S N -1.488 114.033 115.700 -0.300 0.000 2.345 53 S HA -0.143 4.276 4.470 -0.086 0.000 0.219 53 S C 0.548 175.068 174.600 -0.133 0.000 1.031 53 S CA 2.008 60.111 58.200 -0.161 0.000 0.984 53 S CB 1.008 64.108 63.200 -0.168 0.000 0.874 53 S HN 0.086 7.991 8.310 -0.485 0.114 0.451 54 G N 0.820 109.520 108.800 -0.165 0.000 2.956 54 G HA2 -0.178 3.806 3.960 -0.131 0.000 0.263 54 G HA3 -0.178 3.723 3.960 -0.097 0.000 0.263 54 G C 0.584 175.422 174.900 -0.103 0.000 1.090 54 G CA -0.300 44.726 45.100 -0.123 0.000 1.185 54 G HN -0.651 7.366 8.290 -0.222 0.139 0.566 55 G N 3.093 111.822 108.800 -0.118 0.000 3.078 55 G HA2 -0.576 3.323 3.960 -0.101 0.000 0.227 55 G HA3 -0.576 3.339 3.960 -0.076 0.000 0.227 55 G C -0.613 174.227 174.900 -0.099 0.000 1.306 55 G CA 0.300 45.342 45.100 -0.098 0.000 0.841 55 G HN -0.167 8.037 8.290 -0.144 0.000 0.530 56 D N 3.573 123.922 120.400 -0.085 0.000 2.661 56 D HA -0.209 4.399 4.640 -0.052 0.000 0.244 56 D C 0.994 177.235 176.300 -0.098 0.000 1.196 56 D CA 1.341 55.299 54.000 -0.071 0.000 0.881 56 D CB -0.034 40.733 40.800 -0.055 0.000 1.141 56 D HN -0.190 8.050 8.370 -0.078 0.084 0.530 57 I N 5.414 125.928 120.570 -0.094 0.000 2.193 57 I HA -0.452 3.600 4.170 -0.197 0.000 0.240 57 I C 1.993 178.054 176.117 -0.094 0.000 1.084 57 I CA 3.151 64.366 61.300 -0.142 0.000 1.365 57 I CB -0.310 37.590 38.000 -0.166 0.000 1.064 57 I HN 0.237 8.407 8.210 -0.067 0.000 0.410 58 E N -0.281 119.911 120.200 -0.014 0.000 2.169 58 E HA -0.327 4.076 4.350 0.089 0.000 0.202 58 E C 2.502 179.095 176.600 -0.012 0.000 1.016 58 E CA 3.824 60.244 56.400 0.033 0.000 0.817 58 E CB -0.837 28.894 29.700 0.053 0.000 0.736 58 E HN 0.417 8.777 8.360 0.000 0.000 0.462 59 K N -2.455 117.921 120.400 -0.040 0.000 2.116 59 K HA -0.166 4.144 4.320 -0.016 0.000 0.203 59 K C 1.890 178.443 176.600 -0.079 0.000 1.052 59 K CA 2.802 59.065 56.287 -0.040 0.000 0.952 59 K CB -0.225 32.257 32.500 -0.030 0.000 0.729 59 K HN -0.016 8.103 8.250 -0.045 0.104 0.446 60 A N 0.562 123.297 122.820 -0.143 0.000 1.877 60 A HA -0.035 4.303 4.320 -0.163 -0.116 0.216 60 A C 2.236 179.617 177.584 -0.337 0.000 1.186 60 A CA 3.072 54.982 52.037 -0.213 0.000 0.620 60 A CB -0.745 18.098 19.000 -0.263 0.000 0.822 60 A HN 0.017 7.881 8.150 -0.140 0.201 0.443 61 T N -0.701 113.636 114.554 -0.362 0.000 2.803 61 T HA -0.437 3.435 4.350 -0.796 0.000 0.269 61 T C 1.831 175.825 174.700 -1.177 0.000 1.052 61 T CA 5.756 67.527 62.100 -0.549 0.000 1.136 61 T CB -0.368 68.496 68.868 -0.007 0.000 0.864 61 T HN 0.740 8.715 8.240 -0.232 0.126 0.467 62 D N 1.462 121.493 120.400 -0.613 0.000 2.149 62 D HA -0.089 4.138 4.640 -0.689 0.000 0.206 62 D C 1.250 177.296 176.300 -0.424 0.000 0.967 62 D CA 2.175 55.873 54.000 -0.504 0.000 0.848 62 D CB -0.080 40.672 40.800 -0.080 0.000 0.998 62 D HN -0.843 7.214 8.370 -0.303 0.131 0.474 63 W N 2.032 123.089 121.300 -0.405 0.000 2.290 63 W HA -0.476 4.078 4.660 -0.177 0.000 0.318 63 W C 2.094 178.429 176.519 -0.307 0.000 1.248 63 W CA 4.389 61.568 57.345 -0.277 0.000 1.263 63 W CB 0.128 29.448 29.460 -0.234 0.000 1.147 63 W HN 0.403 8.438 8.180 -0.040 0.120 0.494 64 V N -1.784 117.999 119.914 -0.218 0.000 2.278 64 V HA -0.545 3.547 4.120 -0.047 0.000 0.251 64 V C 1.808 177.823 176.094 -0.131 0.000 1.062 64 V CA 3.962 66.109 62.300 -0.254 0.000 1.038 64 V CB -0.350 31.143 31.823 -0.549 0.000 0.646 64 V HN -0.057 7.946 8.190 -0.325 -0.008 0.447 65 F N -2.443 117.444 119.950 -0.105 0.000 2.098 65 F HA -0.162 4.329 4.527 -0.059 0.000 0.294 65 F C 2.163 177.874 175.800 -0.149 0.000 1.107 65 F CA 0.619 58.570 58.000 -0.082 0.000 1.234 65 F CB -1.275 37.713 39.000 -0.021 0.000 1.002 65 F HN -0.447 7.178 8.300 -0.975 0.090 0.472 66 N N -0.128 118.557 118.700 -0.024 0.000 2.049 66 N HA -0.283 4.435 4.740 -0.036 0.000 0.198 66 N C 0.002 175.363 175.510 -0.248 0.000 1.030 66 N CA 2.603 55.575 53.050 -0.129 0.000 0.870 66 N CB 0.501 38.873 38.487 -0.190 0.000 1.045 66 N HN 0.379 8.604 8.380 -0.048 0.126 0.434 67 N N -3.683 114.722 118.700 -0.492 0.000 2.277 67 N HA 0.159 4.707 4.740 -0.319 0.000 0.286 67 N C -2.314 172.826 175.510 -0.618 0.000 1.140 67 N CA -0.323 52.401 53.050 -0.544 0.000 0.799 67 N CB 3.238 41.308 38.487 -0.696 0.000 1.596 67 N HN 0.148 8.027 8.380 -0.667 0.101 0.473 68 S N -1.615 113.876 115.700 -0.348 0.000 2.712 68 S HA 0.055 4.373 4.470 -0.253 0.000 0.279 68 S C -1.366 173.183 174.600 -0.085 0.000 1.025 68 S CA 0.339 58.413 58.200 -0.210 0.000 0.861 68 S CB 1.692 64.823 63.200 -0.114 0.000 1.091 68 S HN 0.028 8.187 8.310 -0.251 0.000 0.457 69 G N 1.526 110.311 108.800 -0.024 0.000 2.533 69 G HA2 0.516 4.470 3.960 -0.010 0.000 0.304 69 G HA3 0.516 4.478 3.960 0.003 0.000 0.304 69 G C -2.959 171.957 174.900 0.027 0.000 1.263 69 G CA -1.097 44.003 45.100 0.000 0.000 0.964 69 G HN 0.128 8.418 8.290 0.001 0.000 0.479 70 P HA 0.084 4.530 4.420 0.043 0.000 0.275 70 P C -0.272 177.050 177.300 0.036 0.000 1.227 70 P CA -0.239 62.881 63.100 0.033 0.000 0.781 70 P CB 0.617 32.331 31.700 0.025 0.000 0.906 71 S N 0.407 116.133 115.700 0.043 0.000 3.639 71 S HA -0.316 4.182 4.470 0.046 0.000 0.692 71 S C -1.295 173.331 174.600 0.044 0.000 2.071 71 S CA 0.869 59.094 58.200 0.042 0.000 2.168 71 S CB 0.688 63.907 63.200 0.031 0.000 0.330 71 S HN 0.035 8.374 8.310 0.049 0.000 1.393 72 S N 0.496 116.221 115.700 0.041 0.000 2.385 72 S HA 0.202 4.697 4.470 0.041 0.000 0.191 72 S C -0.426 174.194 174.600 0.033 0.000 1.196 72 S CA 0.613 58.838 58.200 0.042 0.000 1.178 72 S CB 0.236 63.467 63.200 0.052 0.000 1.258 72 S HN 0.007 8.339 8.310 0.038 0.000 0.430 73 G N 0.000 108.817 108.800 0.028 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 73 G CA 0.000 45.114 45.100 0.023 0.000 0.502 73 G HN 0.000 8.307 8.290 0.028 0.000 0.925