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 2gjf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSKTIFVIVP TNEEQVAFLE ALAKQDELNF DWQNPPTEPG QPVVILIPSD DATA SEQUENCE MVEWFLEMLK AKGIPFTVYV EE 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 3.971 3.960 0.018 0.000 0.000 1 G C 0.000 174.913 174.900 0.021 0.000 0.000 1 G CA 0.000 45.111 45.100 0.019 0.000 0.000 2 S N 4.983 120.698 115.700 0.025 0.000 2.475 2 S HA 0.130 4.617 4.470 0.029 0.000 0.249 2 S C -0.908 173.714 174.600 0.037 0.000 1.298 2 S CA -0.155 58.063 58.200 0.029 0.000 1.125 2 S CB 0.606 63.823 63.200 0.029 0.000 1.054 2 S HN 0.119 8.443 8.310 0.025 0.000 0.484 3 K N 5.043 125.466 120.400 0.039 0.000 2.095 3 K HA 0.201 4.548 4.320 0.046 0.000 0.252 3 K C -0.838 175.798 176.600 0.060 0.000 0.977 3 K CA -0.859 55.455 56.287 0.045 0.000 0.900 3 K CB 1.696 34.219 32.500 0.039 0.000 1.060 3 K HN 0.063 8.334 8.250 0.035 0.000 0.449 4 T N 3.398 117.996 114.554 0.074 0.000 2.743 4 T HA 0.482 5.067 4.350 0.109 -0.169 0.292 4 T C -0.606 174.178 174.700 0.140 0.000 0.972 4 T CA 0.236 62.409 62.100 0.122 0.000 0.967 4 T CB 0.449 69.428 68.868 0.185 0.000 0.926 4 T HN -0.072 8.205 8.240 0.060 0.000 0.459 5 I N 6.565 127.215 120.570 0.134 0.000 2.304 5 I HA 0.018 4.341 4.170 0.066 -0.114 0.291 5 I C -1.441 174.746 176.117 0.117 0.000 1.018 5 I CA -0.143 61.228 61.300 0.117 0.000 1.260 5 I CB 0.932 38.999 38.000 0.112 0.000 1.390 5 I HN 0.811 8.992 8.210 0.127 0.105 0.475 6 F N 9.211 129.019 119.950 -0.237 0.000 2.391 6 F HA 0.217 4.578 4.527 -0.277 0.000 0.359 6 F C -0.986 174.642 175.800 -0.287 0.000 1.122 6 F CA -1.402 56.380 58.000 -0.365 0.000 1.120 6 F CB 1.383 39.934 39.000 -0.747 0.000 1.142 6 F HN 0.930 9.177 8.300 0.078 0.100 0.483 7 V N 6.806 126.678 119.914 -0.070 0.000 2.311 7 V HA 0.414 4.744 4.120 -0.009 -0.215 0.275 7 V C -0.831 175.282 176.094 0.032 0.000 1.022 7 V CA -0.916 61.398 62.300 0.022 0.000 0.830 7 V CB 0.282 32.213 31.823 0.180 0.000 1.012 7 V HN 0.683 8.773 8.190 -0.166 0.000 0.452 8 I N 8.106 128.692 120.570 0.027 0.000 2.437 8 I HA 0.154 4.423 4.170 0.166 0.000 0.298 8 I C -1.377 174.809 176.117 0.115 0.000 0.984 8 I CA -0.701 60.662 61.300 0.105 0.000 1.214 8 I CB 2.643 40.710 38.000 0.111 0.000 1.365 8 I HN 0.878 9.080 8.210 -0.013 0.000 0.469 9 V N 5.161 125.143 119.914 0.113 0.000 2.340 9 V HA 0.499 4.830 4.120 0.099 -0.152 0.277 9 V C -2.525 173.623 176.094 0.090 0.000 1.017 9 V CA -3.521 58.834 62.300 0.091 0.000 0.820 9 V CB 0.841 32.699 31.823 0.058 0.000 1.028 9 V HN -0.119 8.144 8.190 0.123 0.000 0.436 10 P HA 0.181 4.875 4.420 0.103 -0.213 0.271 10 P C -0.451 176.892 177.300 0.071 0.000 1.218 10 P CA -0.422 62.740 63.100 0.104 0.000 0.780 10 P CB 1.078 32.859 31.700 0.135 0.000 0.901 11 T N -2.879 111.708 114.554 0.055 0.000 3.393 11 T HA 0.034 4.408 4.350 0.040 0.000 0.298 11 T C -1.052 173.670 174.700 0.036 0.000 1.004 11 T CA -0.950 61.173 62.100 0.038 0.000 0.956 11 T CB 0.339 69.221 68.868 0.022 0.000 1.182 11 T HN 0.221 8.738 8.240 0.057 -0.244 0.497 12 N N -0.218 118.510 118.700 0.048 0.000 3.545 12 N HA -0.052 4.710 4.740 0.038 0.000 0.227 12 N C -0.573 174.972 175.510 0.059 0.000 1.380 12 N CA -0.450 52.627 53.050 0.044 0.000 0.892 12 N CB 1.370 39.877 38.487 0.033 0.000 1.441 12 N HN -0.790 7.626 8.380 0.061 0.000 0.497 13 E N 0.677 120.908 120.200 0.053 0.000 2.160 13 E HA -0.493 3.896 4.350 0.064 0.000 0.195 13 E C 1.299 177.948 176.600 0.082 0.000 0.991 13 E CA 3.490 59.927 56.400 0.062 0.000 0.810 13 E CB -0.242 29.488 29.700 0.048 0.000 0.742 13 E HN 0.521 8.907 8.360 0.043 0.000 0.466 14 E N -0.013 120.232 120.200 0.075 0.000 2.051 14 E HA -0.285 4.129 4.350 0.106 0.000 0.192 14 E C 2.448 179.131 176.600 0.139 0.000 0.991 14 E CA 3.117 59.572 56.400 0.092 0.000 0.799 14 E CB -0.723 29.007 29.700 0.051 0.000 0.748 14 E HN 0.382 8.757 8.360 0.057 0.019 0.449 15 Q N -1.698 118.169 119.800 0.112 0.000 2.050 15 Q HA -0.274 4.151 4.340 0.142 0.000 0.202 15 Q C 2.691 178.830 176.000 0.231 0.000 0.980 15 Q CA 3.046 58.940 55.803 0.152 0.000 0.840 15 Q CB -0.173 28.629 28.738 0.106 0.000 0.898 15 Q HN -0.561 7.757 8.270 0.080 0.000 0.424 16 V N 0.764 120.781 119.914 0.172 0.000 2.261 16 V HA -0.565 3.668 4.120 0.188 0.000 0.246 16 V C 1.659 177.854 176.094 0.167 0.000 1.047 16 V CA 4.349 66.747 62.300 0.164 0.000 1.015 16 V CB -0.336 31.555 31.823 0.112 0.000 0.642 16 V HN 0.146 8.416 8.190 0.133 0.000 0.446 17 A N -0.255 122.654 122.820 0.147 0.000 1.940 17 A HA -0.334 4.034 4.320 0.080 0.000 0.219 17 A C 1.830 179.509 177.584 0.158 0.000 1.176 17 A CA 3.174 55.285 52.037 0.123 0.000 0.631 17 A CB -0.623 18.441 19.000 0.107 0.000 0.814 17 A HN 0.383 8.501 8.150 0.135 0.113 0.446 18 F N -0.137 119.865 119.950 0.087 0.000 2.113 18 F HA -0.374 4.206 4.527 0.087 0.000 0.297 18 F C 1.417 177.314 175.800 0.162 0.000 1.103 18 F CA 3.856 61.920 58.000 0.106 0.000 1.248 18 F CB 0.388 39.450 39.000 0.102 0.000 0.999 18 F HN -0.352 8.149 8.300 0.355 0.013 0.475 19 L N -1.462 120.002 121.223 0.401 0.000 2.046 19 L HA -0.538 4.103 4.340 0.502 0.000 0.208 19 L C 2.238 179.253 176.870 0.242 0.000 1.077 19 L CA 3.178 58.272 54.840 0.423 0.000 0.747 19 L CB -0.267 42.080 42.059 0.481 0.000 0.896 19 L HN 0.232 8.743 8.230 0.468 0.000 0.432 20 E N -2.199 118.059 120.200 0.096 0.000 2.152 20 E HA -0.369 3.854 4.350 -0.211 0.000 0.192 20 E C 1.876 178.405 176.600 -0.118 0.000 0.983 20 E CA 2.731 59.086 56.400 -0.073 0.000 0.818 20 E CB -0.456 29.222 29.700 -0.037 0.000 0.758 20 E HN 0.334 8.672 8.360 0.141 0.107 0.467 21 A N -0.378 122.394 122.820 -0.081 0.000 1.873 21 A HA -0.181 4.083 4.320 -0.094 0.000 0.215 21 A C 2.587 180.088 177.584 -0.138 0.000 1.186 21 A CA 2.704 54.673 52.037 -0.114 0.000 0.616 21 A CB -0.515 18.415 19.000 -0.117 0.000 0.823 21 A HN -0.141 7.778 8.150 -0.037 0.209 0.442 22 L N -2.748 118.373 121.223 -0.170 0.000 2.141 22 L HA -0.237 4.045 4.340 -0.097 0.000 0.209 22 L C 2.094 179.007 176.870 0.071 0.000 1.094 22 L CA 2.910 57.708 54.840 -0.070 0.000 0.763 22 L CB -0.928 41.082 42.059 -0.081 0.000 0.908 22 L HN -0.143 7.941 8.230 -0.243 0.000 0.437 23 A N -1.766 121.064 122.820 0.016 0.000 2.032 23 A HA -0.275 4.181 4.320 0.227 0.000 0.221 23 A C 1.064 178.517 177.584 -0.219 0.000 1.165 23 A CA 2.558 54.444 52.037 -0.252 0.000 0.645 23 A CB -0.726 17.574 19.000 -1.166 0.000 0.807 23 A HN -0.425 7.597 8.150 -0.033 0.108 0.453 24 K N -4.463 115.835 120.400 -0.170 0.000 2.211 24 K HA -0.217 4.009 4.320 -0.157 0.000 0.203 24 K C 0.583 177.124 176.600 -0.097 0.000 1.050 24 K CA 0.817 57.023 56.287 -0.135 0.000 0.945 24 K CB -0.047 32.386 32.500 -0.112 0.000 0.732 24 K HN -0.642 7.375 8.250 -0.157 0.138 0.451 25 Q N 0.506 120.258 119.800 -0.079 0.000 2.318 25 Q HA -0.201 4.077 4.340 -0.104 0.000 0.270 25 Q C 0.280 176.201 176.000 -0.131 0.000 1.237 25 Q CA 0.799 56.540 55.803 -0.104 0.000 0.937 25 Q CB -0.989 27.680 28.738 -0.115 0.000 1.375 25 Q HN -0.229 7.840 8.270 -0.060 0.165 0.452 26 D N 5.778 126.104 120.400 -0.123 0.000 2.312 26 D HA -0.243 4.336 4.640 -0.102 0.000 0.211 26 D C 0.477 176.671 176.300 -0.177 0.000 0.964 26 D CA 2.255 56.182 54.000 -0.122 0.000 0.877 26 D CB 0.542 41.288 40.800 -0.091 0.000 0.924 26 D HN 0.220 8.525 8.370 -0.108 0.000 0.515 27 E N -3.041 117.031 120.200 -0.213 0.000 2.268 27 E HA -0.200 4.025 4.350 -0.209 0.000 0.195 27 E C 0.764 177.121 176.600 -0.406 0.000 0.995 27 E CA 1.009 57.253 56.400 -0.260 0.000 0.836 27 E CB -0.653 28.901 29.700 -0.244 0.000 0.763 27 E HN 0.228 8.426 8.360 -0.191 0.048 0.491 28 L N -2.465 118.429 121.223 -0.548 0.000 2.044 28 L HA -0.168 3.506 4.340 -1.109 0.000 0.205 28 L C 0.322 176.674 176.870 -0.863 0.000 1.075 28 L CA 1.196 55.419 54.840 -1.028 0.000 0.747 28 L CB 0.365 41.615 42.059 -1.350 0.000 0.903 28 L HN -0.847 6.980 8.230 -0.431 0.144 0.435 29 N N -4.003 114.431 118.700 -0.445 0.000 2.747 29 N HA -0.345 4.343 4.740 -0.086 0.000 0.249 29 N C -0.587 174.904 175.510 -0.032 0.000 1.107 29 N CA 0.644 53.584 53.050 -0.184 0.000 0.707 29 N CB -0.886 37.508 38.487 -0.154 0.000 1.054 29 N HN -0.435 7.734 8.380 -0.350 0.000 0.555 30 F N -3.475 116.517 119.950 0.070 0.000 2.299 30 F HA 0.014 4.548 4.527 0.011 0.000 0.293 30 F C 0.832 176.697 175.800 0.109 0.000 1.252 30 F CA -0.640 57.395 58.000 0.059 0.000 1.160 30 F CB 0.773 39.794 39.000 0.035 0.000 1.405 30 F HN -0.360 7.837 8.300 -0.139 0.020 0.517 31 D N 1.069 121.625 120.400 0.260 0.000 2.446 31 D HA 0.234 5.028 4.640 0.257 0.000 0.251 31 D C -1.754 174.620 176.300 0.123 0.000 1.137 31 D CA -0.439 53.674 54.000 0.189 0.000 0.890 31 D CB 0.849 41.717 40.800 0.113 0.000 1.071 31 D HN -0.155 8.319 8.370 0.174 0.000 0.528 32 W N 3.579 124.959 121.300 0.134 0.000 2.272 32 W HA 0.195 5.055 4.660 0.122 -0.127 0.318 32 W C 0.534 177.100 176.519 0.079 0.000 1.255 32 W CA 0.597 58.011 57.345 0.115 0.000 1.200 32 W CB 0.250 29.781 29.460 0.118 0.000 1.170 32 W HN 0.553 9.099 8.180 0.610 0.000 0.549 33 Q N 3.883 123.837 119.800 0.256 0.000 2.226 33 Q HA -0.044 4.382 4.340 0.144 0.000 0.199 33 Q C -0.174 175.933 176.000 0.178 0.000 0.945 33 Q CA 0.897 56.800 55.803 0.166 0.000 0.861 33 Q CB 0.753 29.549 28.738 0.096 0.000 0.953 33 Q HN 0.253 8.657 8.270 0.223 0.000 0.490 34 N N -1.929 116.910 118.700 0.230 0.000 2.284 34 N HA 0.307 5.133 4.740 0.143 0.000 0.289 34 N C -2.565 173.082 175.510 0.228 0.000 1.179 34 N CA -2.449 50.712 53.050 0.186 0.000 0.774 34 N CB 0.356 38.926 38.487 0.139 0.000 1.548 34 N HN -0.590 7.965 8.380 0.291 0.000 0.473 35 P HA 0.157 4.579 4.420 0.003 0.000 0.270 35 P C -1.295 176.057 177.300 0.088 0.000 1.242 35 P CA -1.310 61.826 63.100 0.060 0.000 0.768 35 P CB -0.392 31.319 31.700 0.018 0.000 0.820 36 P HA 0.050 4.586 4.420 0.193 0.000 0.252 36 P C -1.597 175.748 177.300 0.075 0.000 1.694 36 P CA -0.006 63.180 63.100 0.143 0.000 1.163 36 P CB -0.973 30.852 31.700 0.208 0.000 1.934 37 T N -0.667 113.928 114.554 0.069 0.000 3.057 37 T HA 0.193 4.570 4.350 0.045 0.000 0.254 37 T C 0.026 174.760 174.700 0.056 0.000 0.965 37 T CA 0.369 62.498 62.100 0.048 0.000 0.978 37 T CB 1.931 70.815 68.868 0.027 0.000 1.169 37 T HN -0.201 8.057 8.240 0.081 0.030 0.489 38 E N 2.889 123.126 120.200 0.062 0.000 2.152 38 E HA 0.297 4.676 4.350 0.048 0.000 0.285 38 E C -1.934 174.706 176.600 0.067 0.000 1.043 38 E CA -2.409 54.025 56.400 0.057 0.000 0.839 38 E CB 0.522 30.253 29.700 0.052 0.000 1.069 38 E HN -0.216 8.184 8.360 0.068 0.000 0.399 39 P HA -0.202 4.264 4.420 0.076 0.000 0.271 39 P C 0.181 177.514 177.300 0.054 0.000 1.220 39 P CA 0.274 63.412 63.100 0.062 0.000 0.768 39 P CB 0.280 32.012 31.700 0.052 0.000 0.848 40 G N 4.049 112.885 108.800 0.059 0.000 2.195 40 G HA2 -0.386 3.684 3.960 0.045 0.000 0.246 40 G HA3 -0.386 3.597 3.960 0.039 0.000 0.246 40 G C -0.662 174.269 174.900 0.051 0.000 0.984 40 G CA -0.277 44.852 45.100 0.048 0.000 0.633 40 G HN 0.243 8.575 8.290 0.070 0.000 0.525 41 Q N 1.771 121.609 119.800 0.063 0.000 2.261 41 Q HA 0.344 4.715 4.340 0.053 0.000 0.252 41 Q C -1.967 174.080 176.000 0.078 0.000 0.915 41 Q CA -3.451 52.391 55.803 0.065 0.000 0.915 41 Q CB 0.977 29.757 28.738 0.069 0.000 1.204 41 Q HN -0.650 7.586 8.270 0.070 0.077 0.421 42 P HA -0.044 4.421 4.420 0.075 0.000 0.268 42 P C -1.339 176.012 177.300 0.084 0.000 1.282 42 P CA -0.205 62.938 63.100 0.070 0.000 0.880 42 P CB -0.439 31.292 31.700 0.051 0.000 0.971 43 V N 7.238 127.217 119.914 0.108 0.000 2.408 43 V HA -0.043 4.395 4.120 0.151 -0.228 0.267 43 V C -0.644 175.483 176.094 0.055 0.000 1.047 43 V CA -0.193 62.188 62.300 0.135 0.000 0.937 43 V CB 0.502 32.465 31.823 0.233 0.000 0.999 43 V HN 0.764 9.021 8.190 0.112 0.000 0.472 44 V N 7.959 127.898 119.914 0.043 0.000 2.509 44 V HA 0.124 4.336 4.120 -0.030 -0.110 0.284 44 V C -1.092 174.929 176.094 -0.122 0.000 1.047 44 V CA -0.325 61.962 62.300 -0.022 0.000 0.952 44 V CB 0.907 32.733 31.823 0.005 0.000 0.988 44 V HN -0.335 8.080 8.190 0.085 -0.174 0.469 45 I N 5.010 125.444 120.570 -0.227 0.000 2.529 45 I HA 0.345 4.492 4.170 -0.359 -0.193 0.284 45 I C -1.421 174.535 176.117 -0.267 0.000 1.088 45 I CA -1.155 59.903 61.300 -0.404 0.000 1.062 45 I CB 3.065 40.576 38.000 -0.815 0.000 1.218 45 I HN 0.556 8.576 8.210 -0.162 0.092 0.442 46 L N 8.522 129.651 121.223 -0.157 0.000 2.342 46 L HA 0.143 4.562 4.340 -0.057 -0.113 0.285 46 L C -0.835 175.965 176.870 -0.116 0.000 1.095 46 L CA 0.314 55.106 54.840 -0.081 0.000 0.843 46 L CB -0.237 41.818 42.059 -0.007 0.000 1.201 46 L HN 0.506 8.665 8.230 -0.119 0.000 0.445 47 I N -1.075 119.371 120.570 -0.207 0.000 2.693 47 I HA 0.673 4.788 4.170 -0.092 0.000 0.303 47 I C -2.540 173.536 176.117 -0.069 0.000 1.025 47 I CA -3.966 57.164 61.300 -0.284 0.000 1.086 47 I CB 2.585 40.038 38.000 -0.910 0.000 1.268 47 I HN 0.675 8.792 8.210 -0.155 0.000 0.440 48 P HA 0.247 4.698 4.420 0.053 0.000 0.272 48 P C 0.605 177.934 177.300 0.047 0.000 1.230 48 P CA -0.494 62.642 63.100 0.061 0.000 0.788 48 P CB 0.939 32.693 31.700 0.090 0.000 0.949 49 S N -0.816 114.918 115.700 0.056 0.000 2.469 49 S HA -0.210 4.307 4.470 0.079 0.000 0.238 49 S C 0.697 175.336 174.600 0.065 0.000 0.998 49 S CA 2.545 60.784 58.200 0.065 0.000 0.957 49 S CB -0.253 62.983 63.200 0.059 0.000 0.764 49 S HN 0.479 8.820 8.310 0.053 0.000 0.514 50 D N -0.040 120.395 120.400 0.060 0.000 2.328 50 D HA 0.015 4.689 4.640 0.057 0.000 0.226 50 D C -0.390 175.954 176.300 0.073 0.000 1.066 50 D CA 1.466 55.500 54.000 0.056 0.000 0.861 50 D CB -0.205 40.617 40.800 0.037 0.000 0.912 50 D HN 0.229 8.572 8.370 0.058 0.061 0.521 51 M N -2.556 117.099 119.600 0.091 0.000 2.327 51 M HA 0.303 4.880 4.480 0.162 0.000 0.365 51 M C 0.325 176.674 176.300 0.082 0.000 0.992 51 M CA -0.693 54.694 55.300 0.146 0.000 0.985 51 M CB 1.659 34.433 32.600 0.291 0.000 1.673 51 M HN -0.180 7.956 8.290 0.070 0.196 0.586 52 V N -1.373 118.556 119.914 0.025 0.000 2.453 52 V HA -0.276 3.586 4.120 -0.431 0.000 0.247 52 V C 1.119 177.287 176.094 0.122 0.000 1.048 52 V CA 4.230 66.523 62.300 -0.011 0.000 1.049 52 V CB -0.828 31.114 31.823 0.198 0.000 0.672 52 V HN -0.778 7.450 8.190 0.064 0.000 0.457 53 E N 0.437 120.729 120.200 0.153 0.000 2.072 53 E HA -0.354 4.088 4.350 0.152 0.000 0.191 53 E C 1.896 178.598 176.600 0.169 0.000 0.985 53 E CA 2.991 59.484 56.400 0.156 0.000 0.801 53 E CB -0.851 28.929 29.700 0.134 0.000 0.750 53 E HN 0.176 8.620 8.360 0.139 0.000 0.452 54 W N -0.310 120.999 121.300 0.015 0.000 2.354 54 W HA -0.244 4.426 4.660 0.017 0.000 0.315 54 W C 1.325 177.849 176.519 0.008 0.000 1.206 54 W CA 2.913 60.260 57.345 0.003 0.000 1.290 54 W CB -0.148 29.302 29.460 -0.017 0.000 1.152 54 W HN -0.416 7.968 8.180 0.340 0.000 0.489 55 F N -1.339 118.596 119.950 -0.026 0.000 2.171 55 F HA -0.377 3.728 4.527 -0.702 0.000 0.300 55 F C 1.939 177.520 175.800 -0.365 0.000 1.090 55 F CA 2.659 60.417 58.000 -0.403 0.000 1.293 55 F CB -0.271 38.324 39.000 -0.675 0.000 1.013 55 F HN -0.482 8.070 8.300 0.420 0.000 0.486 56 L N -0.443 120.821 121.223 0.069 0.000 1.989 56 L HA -0.613 3.672 4.340 -0.091 0.000 0.211 56 L C 1.957 178.859 176.870 0.052 0.000 1.071 56 L CA 4.240 59.128 54.840 0.081 0.000 0.749 56 L CB -0.332 41.852 42.059 0.207 0.000 0.890 56 L HN 0.298 8.573 8.230 0.093 0.011 0.431 57 E N -2.244 117.957 120.200 0.001 0.000 2.204 57 E HA -0.373 3.997 4.350 0.033 0.000 0.194 57 E C 2.731 179.269 176.600 -0.104 0.000 0.989 57 E CA 2.696 59.080 56.400 -0.026 0.000 0.824 57 E CB -0.168 29.511 29.700 -0.035 0.000 0.756 57 E HN -0.288 8.073 8.360 0.001 0.000 0.477 58 M N 1.092 120.539 119.600 -0.256 0.000 2.077 58 M HA -0.327 3.994 4.480 -0.264 0.000 0.261 58 M C 1.893 178.147 176.300 -0.075 0.000 1.070 58 M CA 3.857 58.976 55.300 -0.301 0.000 1.125 58 M CB 0.161 32.296 32.600 -0.774 0.000 1.339 58 M HN -0.161 7.821 8.290 -0.320 0.116 0.409 59 L N -2.288 118.947 121.223 0.020 0.000 2.093 59 L HA -0.413 3.968 4.340 0.067 0.000 0.208 59 L C 2.066 179.049 176.870 0.190 0.000 1.085 59 L CA 2.845 57.759 54.840 0.124 0.000 0.755 59 L CB -0.420 41.691 42.059 0.088 0.000 0.904 59 L HN 0.334 8.451 8.230 -0.011 0.106 0.435 60 K N -1.445 119.098 120.400 0.238 0.000 2.147 60 K HA -0.351 4.096 4.320 0.212 0.000 0.205 60 K C 2.628 179.251 176.600 0.039 0.000 1.049 60 K CA 3.097 59.494 56.287 0.182 0.000 0.936 60 K CB -0.362 32.244 32.500 0.176 0.000 0.722 60 K HN -0.079 8.285 8.250 0.190 0.000 0.446 61 A N -0.679 122.135 122.820 -0.010 0.000 1.883 61 A HA -0.196 4.107 4.320 -0.028 0.000 0.217 61 A C 1.711 179.244 177.584 -0.085 0.000 1.186 61 A CA 2.811 54.820 52.037 -0.048 0.000 0.624 61 A CB -0.535 18.428 19.000 -0.062 0.000 0.822 61 A HN -0.286 7.752 8.150 -0.010 0.106 0.444 62 K N -3.821 116.485 120.400 -0.156 0.000 2.365 62 K HA 0.022 4.240 4.320 -0.170 0.000 0.197 62 K C 0.745 177.274 176.600 -0.119 0.000 1.042 62 K CA -1.048 55.115 56.287 -0.208 0.000 0.987 62 K CB 0.163 32.386 32.500 -0.462 0.000 0.779 62 K HN -0.508 7.637 8.250 -0.175 0.000 0.484 63 G N -0.338 108.425 108.800 -0.062 0.000 2.291 63 G HA2 -0.409 3.534 3.960 -0.027 0.000 0.271 63 G HA3 -0.409 3.520 3.960 -0.050 0.000 0.271 63 G C -0.605 174.275 174.900 -0.033 0.000 1.099 63 G CA 0.235 45.311 45.100 -0.040 0.000 0.919 63 G HN -0.481 7.619 8.290 -0.041 0.165 0.496 64 I N 1.005 121.589 120.570 0.023 0.000 2.353 64 I HA 0.314 4.492 4.170 0.013 0.000 0.293 64 I C -1.993 174.149 176.117 0.041 0.000 0.992 64 I CA -3.142 58.194 61.300 0.061 0.000 1.268 64 I CB 1.342 39.419 38.000 0.127 0.000 1.387 64 I HN -0.290 7.963 8.210 0.072 0.000 0.478 65 P HA 0.148 4.375 4.420 -0.322 0.000 0.269 65 P C -1.719 175.535 177.300 -0.076 0.000 1.263 65 P CA -0.202 62.805 63.100 -0.155 0.000 0.813 65 P CB -1.169 30.475 31.700 -0.093 0.000 0.868 66 F N 2.037 121.929 119.950 -0.098 0.000 2.679 66 F HA 0.888 5.465 4.527 -0.110 -0.115 0.341 66 F C -1.203 174.449 175.800 -0.247 0.000 1.095 66 F CA -3.109 54.801 58.000 -0.150 0.000 1.004 66 F CB 3.306 42.211 39.000 -0.160 0.000 1.388 66 F HN -0.551 7.167 8.300 -0.970 0.000 0.505 67 T N 2.649 117.200 114.554 -0.005 0.000 3.143 67 T HA 0.246 4.381 4.350 -0.359 0.000 0.312 67 T C -1.510 172.769 174.700 -0.700 0.000 0.986 67 T CA -0.016 61.866 62.100 -0.364 0.000 1.024 67 T CB 2.243 70.878 68.868 -0.389 0.000 1.030 67 T HN 0.525 8.688 8.240 0.046 0.105 0.448 68 V N 6.280 125.722 119.914 -0.788 0.000 2.432 68 V HA 0.254 3.919 4.120 -1.017 -0.156 0.275 68 V C -0.634 175.014 176.094 -0.743 0.000 1.043 68 V CA -0.512 61.246 62.300 -0.903 0.000 0.925 68 V CB 0.023 31.323 31.823 -0.871 0.000 0.985 68 V HN 0.334 8.183 8.190 -0.569 0.000 0.466 69 Y N 6.552 126.734 120.300 -0.197 0.000 2.549 69 Y HA 0.302 4.798 4.550 -0.091 0.000 0.339 69 Y C -1.419 174.450 175.900 -0.052 0.000 1.053 69 Y CA -1.756 56.284 58.100 -0.100 0.000 1.105 69 Y CB 3.204 41.616 38.460 -0.080 0.000 1.258 69 Y HN 0.862 8.920 8.280 -0.181 0.114 0.478 70 V N -0.760 119.237 119.914 0.139 0.000 3.120 70 V HA 0.389 4.748 4.120 0.082 -0.189 0.303 70 V C -1.693 174.440 176.094 0.064 0.000 1.238 70 V CA -3.129 59.219 62.300 0.081 0.000 1.008 70 V CB 3.196 35.051 31.823 0.053 0.000 1.064 70 V HN 0.105 8.398 8.190 0.172 0.000 0.434 71 E N 6.020 126.247 120.200 0.046 0.000 2.562 71 E HA -0.239 4.126 4.350 0.025 0.000 0.241 71 E C 0.354 176.970 176.600 0.027 0.000 1.136 71 E CA 0.621 57.039 56.400 0.030 0.000 0.952 71 E CB -0.093 29.622 29.700 0.024 0.000 0.975 71 E HN 0.345 8.733 8.360 0.046 0.000 0.494 72 E N 0.000 120.215 120.200 0.025 0.000 2.725 72 E HA 0.000 4.365 4.350 0.025 0.000 0.291 72 E CA 0.000 56.413 56.400 0.021 0.000 0.976 72 E CB 0.000 29.710 29.700 0.017 0.000 0.812 72 E HN 0.000 8.374 8.360 0.023 0.000 0.440