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 1f0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQILFNDQAM QCAAGQTVHE LLEQLDQRQA GAALAINQQI VPREQWAQHI DATA SEQUENCE VQDGDQILLF QVIAGG 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 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 Q N 0.399 120.192 119.800 -0.012 0.000 2.456 2 Q HA 0.954 5.369 4.340 -0.015 -0.083 0.284 2 Q C -2.264 173.731 176.000 -0.008 0.000 1.061 2 Q CA -1.398 54.398 55.803 -0.010 0.000 0.799 2 Q CB 4.498 33.233 28.738 -0.005 0.000 1.445 2 Q HN 0.118 8.455 8.270 -0.009 -0.072 0.411 3 I N -3.452 117.117 120.570 -0.003 0.000 3.354 3 I HA 0.834 5.109 4.170 0.003 -0.103 0.316 3 I C -3.381 172.754 176.117 0.029 0.000 1.182 3 I CA -2.560 58.744 61.300 0.007 0.000 0.942 3 I CB 4.770 42.768 38.000 -0.003 0.000 1.299 3 I HN 0.902 8.982 8.210 -0.002 0.129 0.473 4 L N 0.783 122.030 121.223 0.041 0.000 2.377 4 L HA 0.641 5.202 4.340 0.053 -0.189 0.270 4 L C -2.678 174.248 176.870 0.093 0.000 0.991 4 L CA -1.615 53.255 54.840 0.049 0.000 0.851 4 L CB 1.921 43.989 42.059 0.014 0.000 1.218 4 L HN 0.855 8.998 8.230 0.034 0.108 0.420 5 F N 9.151 129.067 119.950 -0.057 0.000 2.313 5 F HA 0.154 4.632 4.527 -0.081 0.000 0.369 5 F C -0.910 174.854 175.800 -0.060 0.000 1.109 5 F CA -1.158 56.801 58.000 -0.068 0.000 1.132 5 F CB 0.834 39.792 39.000 -0.071 0.000 1.291 5 F HN 1.241 9.570 8.300 0.215 0.101 0.496 6 N N 10.198 128.581 118.700 -0.528 0.000 2.708 6 N HA -0.346 4.160 4.740 -0.390 0.000 0.255 6 N C -0.908 174.474 175.510 -0.213 0.000 1.046 6 N CA 0.771 53.554 53.050 -0.445 0.000 0.715 6 N CB -0.866 37.230 38.487 -0.652 0.000 0.895 6 N HN 0.407 8.415 8.380 -0.443 0.106 0.545 7 D N -9.125 111.192 120.400 -0.138 0.000 3.039 7 D HA -0.559 4.049 4.640 -0.055 0.000 0.222 7 D C -1.524 174.755 176.300 -0.036 0.000 1.179 7 D CA 1.875 55.831 54.000 -0.073 0.000 0.880 7 D CB -1.938 38.815 40.800 -0.078 0.000 1.115 7 D HN 0.252 8.535 8.370 -0.145 0.000 0.416 8 Q N -2.457 117.337 119.800 -0.010 0.000 2.348 8 Q HA 0.267 4.621 4.340 0.023 0.000 0.265 8 Q C -1.446 174.591 176.000 0.062 0.000 0.998 8 Q CA -1.603 54.225 55.803 0.042 0.000 0.831 8 Q CB 2.430 31.230 28.738 0.103 0.000 1.251 8 Q HN -0.397 7.661 8.270 -0.029 0.194 0.456 9 A N 6.135 128.976 122.820 0.036 0.000 2.386 9 A HA 0.707 5.247 4.320 0.031 -0.201 0.248 9 A C -1.026 176.576 177.584 0.030 0.000 1.082 9 A CA 0.184 52.238 52.037 0.029 0.000 0.789 9 A CB 1.118 20.127 19.000 0.014 0.000 1.025 9 A HN 0.524 8.688 8.150 0.024 0.000 0.490 10 M N 0.910 120.522 119.600 0.019 0.000 2.813 10 M HA 0.254 4.732 4.480 -0.003 0.000 0.270 10 M C -2.200 174.092 176.300 -0.012 0.000 1.267 10 M CA -0.461 54.839 55.300 0.000 0.000 0.822 10 M CB 4.941 37.538 32.600 -0.006 0.000 1.671 10 M HN 0.823 9.040 8.290 0.018 0.084 0.468 11 Q N -0.165 119.620 119.800 -0.024 0.000 2.275 11 Q HA 0.721 5.246 4.340 -0.022 -0.198 0.266 11 Q C -1.137 174.840 176.000 -0.037 0.000 1.002 11 Q CA -1.295 54.492 55.803 -0.025 0.000 0.761 11 Q CB 1.794 30.520 28.738 -0.019 0.000 1.255 11 Q HN 0.300 8.552 8.270 -0.030 0.000 0.446 12 C N 0.353 119.629 119.300 -0.040 0.000 3.455 12 C HA 0.596 5.025 4.460 -0.051 0.000 0.357 12 C C -1.137 173.829 174.990 -0.040 0.000 3.109 12 C CA -2.942 56.046 59.018 -0.050 0.000 1.483 12 C CB 3.777 31.476 27.740 -0.069 0.000 3.542 12 C HN -0.186 8.024 8.230 -0.035 0.000 0.511 13 A N -0.137 122.657 122.820 -0.043 0.000 2.415 13 A HA 0.160 4.463 4.320 -0.028 0.000 0.309 13 A C -0.987 176.580 177.584 -0.029 0.000 1.356 13 A CA -1.423 50.594 52.037 -0.033 0.000 0.998 13 A CB -0.541 18.438 19.000 -0.036 0.000 1.145 13 A HN 0.279 8.586 8.150 -0.052 -0.188 0.545 14 A N 4.300 127.108 122.820 -0.021 0.000 2.540 14 A HA -0.359 3.951 4.320 -0.018 0.000 0.239 14 A C 0.661 178.239 177.584 -0.009 0.000 1.061 14 A CA 0.968 52.996 52.037 -0.015 0.000 0.758 14 A CB -0.155 18.839 19.000 -0.009 0.000 0.991 14 A HN 0.265 8.404 8.150 -0.020 0.000 0.502 15 G N 2.326 111.124 108.800 -0.004 0.000 2.217 15 G HA2 -0.399 3.589 3.960 0.017 0.000 0.246 15 G HA3 -0.399 3.565 3.960 0.005 0.000 0.246 15 G C -1.067 173.836 174.900 0.004 0.000 0.990 15 G CA -0.244 44.860 45.100 0.006 0.000 0.627 15 G HN 0.976 9.154 8.290 -0.005 0.110 0.522 16 Q N 2.458 122.251 119.800 -0.012 0.000 2.295 16 Q HA 0.052 4.384 4.340 -0.012 0.000 0.259 16 Q C 0.644 176.634 176.000 -0.017 0.000 0.976 16 Q CA -0.881 54.910 55.803 -0.019 0.000 0.923 16 Q CB 0.291 29.007 28.738 -0.037 0.000 1.185 16 Q HN -0.364 7.797 8.270 -0.019 0.097 0.410 17 T N 1.572 116.134 114.554 0.014 0.000 2.704 17 T HA -0.258 4.299 4.350 0.044 -0.181 0.389 17 T C 1.041 175.724 174.700 -0.028 0.000 1.067 17 T CA 0.488 62.611 62.100 0.037 0.000 1.082 17 T CB 0.584 69.527 68.868 0.125 0.000 1.171 17 T HN 0.310 8.562 8.240 0.021 0.000 0.518 18 V N 0.270 120.162 119.914 -0.036 0.000 2.302 18 V HA -0.442 3.517 4.120 -0.269 0.000 0.243 18 V C 1.717 177.841 176.094 0.050 0.000 1.036 18 V CA 5.273 67.481 62.300 -0.154 0.000 1.020 18 V CB 0.046 31.701 31.823 -0.279 0.000 0.657 18 V HN -0.065 8.159 8.190 0.056 0.000 0.453 19 H N 0.039 119.183 119.070 0.124 0.000 2.460 19 H HA -0.457 4.227 4.556 0.213 0.000 0.297 19 H C 2.232 177.590 175.328 0.049 0.000 1.103 19 H CA 2.810 58.951 56.048 0.155 0.000 1.292 19 H CB 0.140 30.012 29.762 0.182 0.000 1.376 19 H HN 0.212 8.563 8.280 0.409 0.174 0.531 20 E N -1.532 118.713 120.200 0.075 0.000 2.122 20 E HA -0.168 4.123 4.350 -0.099 0.000 0.190 20 E C 1.922 178.491 176.600 -0.053 0.000 0.977 20 E CA 1.922 58.296 56.400 -0.043 0.000 0.820 20 E CB -0.043 29.634 29.700 -0.038 0.000 0.770 20 E HN 0.109 8.472 8.360 0.116 0.067 0.462 21 L N 1.030 122.210 121.223 -0.072 0.000 1.988 21 L HA -0.205 4.064 4.340 -0.119 0.000 0.207 21 L C 1.776 178.549 176.870 -0.161 0.000 1.071 21 L CA 3.030 57.792 54.840 -0.130 0.000 0.744 21 L CB -0.565 41.388 42.059 -0.176 0.000 0.893 21 L HN 0.427 8.458 8.230 -0.059 0.164 0.433 22 L N -2.403 118.725 121.223 -0.158 0.000 1.971 22 L HA -0.542 3.611 4.340 -0.311 0.000 0.215 22 L C 2.204 179.022 176.870 -0.087 0.000 1.072 22 L CA 3.793 58.534 54.840 -0.165 0.000 0.758 22 L CB -0.617 41.406 42.059 -0.059 0.000 0.889 22 L HN 0.627 8.650 8.230 -0.148 0.118 0.433 23 E N -1.386 118.821 120.200 0.012 0.000 2.085 23 E HA -0.443 4.011 4.350 0.032 -0.084 0.194 23 E C 2.218 178.789 176.600 -0.047 0.000 0.994 23 E CA 2.870 59.277 56.400 0.013 0.000 0.801 23 E CB -0.274 29.444 29.700 0.030 0.000 0.743 23 E HN -0.456 7.949 8.360 0.074 0.000 0.453 24 Q N -0.615 119.142 119.800 -0.072 0.000 2.050 24 Q HA -0.250 4.051 4.340 -0.066 0.000 0.202 24 Q C 2.228 178.166 176.000 -0.104 0.000 0.980 24 Q CA 2.472 58.226 55.803 -0.082 0.000 0.840 24 Q CB -0.196 28.490 28.738 -0.086 0.000 0.898 24 Q HN -0.433 7.601 8.270 -0.072 0.194 0.424 25 L N -2.835 118.294 121.223 -0.158 0.000 2.265 25 L HA -0.154 4.080 4.340 -0.177 0.000 0.215 25 L C 0.260 177.036 176.870 -0.157 0.000 1.117 25 L CA 1.813 56.528 54.840 -0.207 0.000 0.782 25 L CB 0.395 42.222 42.059 -0.386 0.000 0.914 25 L HN 0.201 8.216 8.230 -0.175 0.110 0.441 26 D N -5.872 114.460 120.400 -0.114 0.000 3.092 26 D HA -0.261 4.432 4.640 -0.040 -0.077 0.214 26 D C -1.531 174.736 176.300 -0.055 0.000 1.081 26 D CA 1.020 54.981 54.000 -0.064 0.000 0.874 26 D CB -1.266 39.500 40.800 -0.057 0.000 1.085 26 D HN -0.179 8.010 8.370 -0.110 0.115 0.441 27 Q N -3.422 116.337 119.800 -0.070 0.000 2.377 27 Q HA 0.392 4.733 4.340 0.003 0.000 0.271 27 Q C -0.997 175.035 176.000 0.053 0.000 1.077 27 Q CA -1.073 54.714 55.803 -0.026 0.000 0.820 27 Q CB 2.804 31.471 28.738 -0.120 0.000 1.347 27 Q HN 0.390 8.472 8.270 -0.094 0.133 0.444 28 R N 1.573 122.134 120.500 0.102 0.000 2.051 28 R HA 0.102 4.544 4.340 0.170 0.000 0.121 28 R C 0.660 177.095 176.300 0.224 0.000 1.832 28 R CA 0.115 56.304 56.100 0.148 0.000 1.595 28 R CB 1.181 31.545 30.300 0.106 0.000 1.315 28 R HN 0.389 8.716 8.270 0.095 0.000 0.472 29 Q N -2.766 117.140 119.800 0.177 0.000 1.893 29 Q HA 0.070 4.618 4.340 0.346 0.000 0.151 29 Q C -0.646 175.424 176.000 0.116 0.000 0.546 29 Q CA -0.286 55.640 55.803 0.206 0.000 0.832 29 Q CB 1.214 30.015 28.738 0.106 0.000 1.005 29 Q HN -0.080 8.263 8.270 0.121 0.000 0.281 30 A N -0.333 122.521 122.820 0.056 0.000 2.861 30 A HA -0.142 4.190 4.320 0.021 0.000 0.261 30 A C -0.701 176.903 177.584 0.032 0.000 1.351 30 A CA 0.473 52.533 52.037 0.038 0.000 0.904 30 A CB -1.149 17.884 19.000 0.056 0.000 1.076 30 A HN 0.211 8.382 8.150 0.035 0.000 0.729 31 G N -5.908 102.904 108.800 0.020 0.000 2.798 31 G HA2 -0.238 3.704 3.960 -0.030 0.000 0.167 31 G HA3 -0.238 3.734 3.960 0.021 0.000 0.167 31 G C -2.559 172.379 174.900 0.064 0.000 1.082 31 G CA -0.276 44.831 45.100 0.012 0.000 0.905 31 G HN -0.024 8.215 8.290 0.010 0.058 0.514 32 A N -1.438 121.433 122.820 0.084 0.000 2.435 32 A HA 0.910 5.519 4.320 0.242 -0.143 0.304 32 A C -2.464 175.299 177.584 0.297 0.000 1.064 32 A CA -1.593 50.600 52.037 0.260 0.000 0.727 32 A CB 3.458 22.710 19.000 0.420 0.000 1.284 32 A HN -0.400 7.751 8.150 0.002 0.000 0.415 33 A N 0.225 123.310 122.820 0.442 0.000 2.386 33 A HA 0.475 5.052 4.320 0.429 0.000 0.308 33 A C -2.840 175.225 177.584 0.802 0.000 1.128 33 A CA -1.966 50.345 52.037 0.456 0.000 0.789 33 A CB 3.452 22.436 19.000 -0.027 0.000 1.325 33 A HN 0.014 8.443 8.150 0.465 0.000 0.437 34 L N -3.185 118.476 121.223 0.730 0.000 2.465 34 L HA 0.924 5.923 4.340 0.940 -0.096 0.257 34 L C -2.811 174.320 176.870 0.435 0.000 0.988 34 L CA -1.340 53.860 54.840 0.601 0.000 0.827 34 L CB 4.658 46.777 42.059 0.099 0.000 1.397 34 L HN -0.126 8.530 8.230 0.710 0.000 0.410 35 A N 2.090 125.219 122.820 0.515 0.000 2.291 35 A HA 0.451 5.072 4.320 0.248 -0.153 0.311 35 A C -1.220 176.473 177.584 0.182 0.000 1.224 35 A CA -1.625 50.606 52.037 0.324 0.000 0.821 35 A CB 1.505 20.762 19.000 0.428 0.000 1.172 35 A HN -0.093 8.310 8.150 0.524 0.061 0.494 36 I N 2.856 123.525 120.570 0.165 0.000 2.392 36 I HA 0.330 4.652 4.170 0.063 -0.114 0.295 36 I C 0.317 176.502 176.117 0.112 0.000 0.985 36 I CA -0.912 60.453 61.300 0.109 0.000 1.221 36 I CB 2.402 40.462 38.000 0.100 0.000 1.366 36 I HN -0.342 7.996 8.210 0.214 0.000 0.467 37 N N 5.287 124.032 118.700 0.074 0.000 2.708 37 N HA -0.368 4.401 4.740 0.047 0.000 0.251 37 N C -0.610 174.939 175.510 0.066 0.000 1.123 37 N CA 1.726 54.815 53.050 0.064 0.000 0.739 37 N CB -1.384 37.148 38.487 0.075 0.000 1.113 37 N HN 0.730 9.044 8.380 0.055 0.099 0.561 38 Q N -9.413 110.433 119.800 0.077 0.000 2.360 38 Q HA -0.452 3.943 4.340 0.092 0.000 0.192 38 Q C -1.532 174.523 176.000 0.091 0.000 0.615 38 Q CA 1.951 57.802 55.803 0.081 0.000 1.355 38 Q CB -1.770 27.001 28.738 0.056 0.000 1.324 38 Q HN 0.300 8.572 8.270 0.082 0.048 0.885 39 Q N -2.142 117.716 119.800 0.098 0.000 2.390 39 Q HA 0.253 4.631 4.340 0.064 0.000 0.249 39 Q C -0.755 175.310 176.000 0.107 0.000 0.996 39 Q CA -1.695 54.159 55.803 0.084 0.000 0.899 39 Q CB 0.685 29.464 28.738 0.068 0.000 1.216 39 Q HN 0.079 8.217 8.270 0.106 0.195 0.465 40 I N 6.888 127.501 120.570 0.072 0.000 2.494 40 I HA -0.149 4.217 4.170 0.076 -0.150 0.289 40 I C 0.049 176.186 176.117 0.033 0.000 1.106 40 I CA 1.025 62.338 61.300 0.023 0.000 1.369 40 I CB -0.023 37.913 38.000 -0.106 0.000 1.410 40 I HN 0.348 8.592 8.210 0.057 0.000 0.523 41 V N 9.961 129.962 119.914 0.145 0.000 2.612 41 V HA 0.398 4.562 4.120 0.074 0.000 0.301 41 V C -1.791 174.399 176.094 0.159 0.000 1.046 41 V CA -3.152 59.253 62.300 0.176 0.000 0.946 41 V CB 1.606 33.647 31.823 0.363 0.000 1.003 41 V HN 0.111 8.435 8.190 0.224 0.000 0.459 42 P HA 0.331 4.651 4.420 -0.166 0.000 0.282 42 P C -0.165 176.922 177.300 -0.355 0.000 1.274 42 P CA -0.434 62.584 63.100 -0.137 0.000 0.770 42 P CB 0.374 31.998 31.700 -0.126 0.000 0.867 43 R N 5.987 126.012 120.500 -0.791 0.000 2.261 43 R HA -0.623 1.111 4.340 -4.343 0.000 0.252 43 R C 1.943 177.629 176.300 -1.023 0.000 1.116 43 R CA 3.575 58.545 56.100 -1.885 0.000 0.942 43 R CB -1.989 27.548 30.300 -1.272 0.000 0.932 43 R HN 0.492 8.420 8.270 -0.570 0.000 0.441 44 E N -0.779 119.116 120.200 -0.508 0.000 2.136 44 E HA -0.420 3.796 4.350 -0.223 0.000 0.208 44 E C 2.442 178.994 176.600 -0.078 0.000 1.035 44 E CA 3.266 59.525 56.400 -0.236 0.000 0.838 44 E CB -0.888 28.713 29.700 -0.164 0.000 0.748 44 E HN 0.196 8.277 8.360 -0.468 -0.002 0.459 45 Q N -1.671 118.116 119.800 -0.022 0.000 2.170 45 Q HA -0.285 4.120 4.340 0.109 0.000 0.203 45 Q C 2.677 178.906 176.000 0.381 0.000 0.976 45 Q CA 2.657 58.553 55.803 0.155 0.000 0.858 45 Q CB -0.353 28.474 28.738 0.149 0.000 0.907 45 Q HN 0.307 8.427 8.270 -0.098 0.091 0.433 46 W N -0.280 121.105 121.300 0.141 0.000 2.279 46 W HA -0.273 4.491 4.660 0.173 0.000 0.298 46 W C 2.676 179.302 176.519 0.178 0.000 1.228 46 W CA 1.674 59.110 57.345 0.151 0.000 1.230 46 W CB -1.730 27.777 29.460 0.078 0.000 1.138 46 W HN 0.609 8.856 8.180 0.340 0.137 0.532 47 A N -3.585 119.473 122.820 0.397 0.000 2.119 47 A HA -0.067 4.531 4.320 0.464 0.000 0.216 47 A C 1.107 178.833 177.584 0.236 0.000 1.152 47 A CA 1.721 53.972 52.037 0.357 0.000 0.708 47 A CB -0.220 18.964 19.000 0.306 0.000 0.805 47 A HN -0.482 7.826 8.150 0.311 0.029 0.460 48 Q N -5.140 114.794 119.800 0.223 0.000 2.139 48 Q HA 0.084 4.505 4.340 0.136 0.000 0.219 48 Q C -0.168 175.956 176.000 0.207 0.000 0.805 48 Q CA -0.796 55.105 55.803 0.163 0.000 1.024 48 Q CB 1.710 30.515 28.738 0.111 0.000 1.163 48 Q HN 0.457 8.687 8.270 0.257 0.194 0.485 49 H N 1.901 121.051 119.070 0.133 0.000 2.652 49 H HA 0.104 4.716 4.556 0.093 0.000 0.233 49 H C -1.130 174.243 175.328 0.076 0.000 1.762 49 H CA -2.229 53.887 56.048 0.113 0.000 1.285 49 H CB -0.107 29.758 29.762 0.172 0.000 1.668 49 H HN 0.102 8.423 8.280 0.373 0.183 0.550 50 I N 5.794 126.517 120.570 0.256 0.000 2.821 50 I HA -0.390 3.930 4.170 0.086 -0.098 0.294 50 I C -0.618 175.568 176.117 0.114 0.000 1.210 50 I CA 0.520 61.900 61.300 0.135 0.000 1.430 50 I CB -1.644 36.416 38.000 0.100 0.000 1.356 50 I HN -0.429 7.870 8.210 0.213 0.039 0.563 51 V N 7.767 127.686 119.914 0.007 0.000 2.686 51 V HA -0.032 4.050 4.120 -0.064 0.000 0.295 51 V C -0.821 175.271 176.094 -0.004 0.000 1.057 51 V CA -1.151 61.122 62.300 -0.044 0.000 1.012 51 V CB 1.437 33.197 31.823 -0.104 0.000 1.006 51 V HN 0.010 8.124 8.190 -0.004 0.073 0.477 52 Q N 2.793 122.595 119.800 0.003 0.000 2.387 52 Q HA 0.252 4.597 4.340 0.009 0.000 0.273 52 Q C -1.503 174.497 176.000 0.000 0.000 1.089 52 Q CA -2.190 53.619 55.803 0.009 0.000 0.824 52 Q CB 3.781 32.534 28.738 0.026 0.000 1.367 52 Q HN 0.420 8.690 8.270 -0.000 0.000 0.443 53 D N -0.499 119.901 120.400 -0.001 0.000 2.554 53 D HA -0.480 4.222 4.640 -0.008 -0.068 0.251 53 D C 0.937 177.238 176.300 0.001 0.000 1.213 53 D CA 1.104 55.103 54.000 -0.003 0.000 0.900 53 D CB -0.874 39.925 40.800 -0.002 0.000 1.135 53 D HN 0.194 8.565 8.370 0.001 0.000 0.522 54 G N 3.115 111.915 108.800 -0.000 0.000 2.164 54 G HA2 -0.454 3.495 3.960 0.004 0.000 0.154 54 G HA3 -0.454 3.510 3.960 0.007 0.000 0.154 54 G C -0.864 174.039 174.900 0.005 0.000 1.014 54 G CA -0.436 44.666 45.100 0.004 0.000 0.683 54 G HN 0.827 9.014 8.290 -0.005 0.100 0.500 55 D N 0.653 121.051 120.400 -0.003 0.000 2.479 55 D HA -0.191 4.446 4.640 -0.005 0.000 0.257 55 D C -1.129 175.170 176.300 -0.001 0.000 1.230 55 D CA 0.910 54.903 54.000 -0.011 0.000 0.912 55 D CB 0.672 41.449 40.800 -0.039 0.000 1.130 55 D HN -0.326 7.994 8.370 -0.008 0.045 0.515 56 Q N 4.818 124.623 119.800 0.008 0.000 2.235 56 Q HA 0.093 4.515 4.340 0.014 -0.074 0.250 56 Q C -1.350 174.656 176.000 0.010 0.000 0.909 56 Q CA 0.029 55.840 55.803 0.013 0.000 0.910 56 Q CB 1.868 30.617 28.738 0.019 0.000 1.223 56 Q HN -0.016 8.263 8.270 0.015 0.000 0.432 57 I N 3.279 123.852 120.570 0.005 0.000 2.802 57 I HA 0.216 4.496 4.170 0.005 -0.107 0.298 57 I C -1.802 174.271 176.117 -0.075 0.000 1.176 57 I CA -1.028 60.267 61.300 -0.008 0.000 1.025 57 I CB 4.449 42.485 38.000 0.060 0.000 1.243 57 I HN 0.927 9.051 8.210 0.001 0.086 0.424 58 L N 2.786 123.992 121.223 -0.028 0.000 2.346 58 L HA 0.285 4.485 4.340 -0.234 0.000 0.274 58 L C -2.368 174.413 176.870 -0.148 0.000 1.007 58 L CA -1.016 53.754 54.840 -0.116 0.000 0.818 58 L CB 3.990 46.079 42.059 0.050 0.000 1.284 58 L HN 0.223 8.480 8.230 0.059 0.009 0.424 59 L N 3.109 124.090 121.223 -0.403 0.000 2.313 59 L HA 0.374 4.714 4.340 0.001 0.000 0.283 59 L C -1.709 174.962 176.870 -0.332 0.000 1.013 59 L CA -1.091 53.597 54.840 -0.255 0.000 0.816 59 L CB 1.273 43.075 42.059 -0.428 0.000 1.236 59 L HN 0.155 8.091 8.230 -0.490 0.000 0.419 60 F N 5.004 124.984 119.950 0.050 0.000 2.469 60 F HA 0.349 4.892 4.527 0.026 0.000 0.332 60 F C -0.787 175.059 175.800 0.076 0.000 1.103 60 F CA -1.377 56.658 58.000 0.060 0.000 0.979 60 F CB 2.889 41.942 39.000 0.090 0.000 1.137 60 F HN 0.997 9.551 8.300 0.563 0.083 0.463 61 Q N 3.928 123.841 119.800 0.188 0.000 2.296 61 Q HA 0.222 4.648 4.340 0.143 0.000 0.257 61 Q C -0.217 175.860 176.000 0.128 0.000 0.942 61 Q CA -0.521 55.363 55.803 0.134 0.000 0.939 61 Q CB 0.946 29.727 28.738 0.072 0.000 1.198 61 Q HN 0.322 8.677 8.270 0.141 0.000 0.429 62 V N 0.429 120.409 119.914 0.110 0.000 3.718 62 V HA -0.441 3.750 4.120 0.052 -0.040 0.530 62 V C -1.989 174.144 176.094 0.065 0.000 0.682 62 V CA 0.770 63.111 62.300 0.069 0.000 2.090 62 V CB 0.292 32.146 31.823 0.051 0.000 2.494 62 V HN 0.600 8.861 8.190 0.119 0.000 0.517 63 I N 4.036 124.619 120.570 0.021 0.000 2.282 63 I HA 0.193 4.366 4.170 0.005 0.000 0.290 63 I C -0.481 175.637 176.117 0.002 0.000 1.090 63 I CA -0.966 60.332 61.300 -0.003 0.000 1.231 63 I CB -2.539 35.433 38.000 -0.047 0.000 1.434 63 I HN 0.080 8.295 8.210 0.008 0.000 0.487 64 A N 7.945 130.777 122.820 0.021 0.000 2.335 64 A HA 0.398 4.722 4.320 0.007 0.000 0.304 64 A C -0.804 176.790 177.584 0.017 0.000 1.118 64 A CA -0.174 51.873 52.037 0.018 0.000 0.757 64 A CB 1.623 20.641 19.000 0.031 0.000 1.188 64 A HN -0.105 8.069 8.150 0.040 0.000 0.460 65 G N 0.556 109.359 108.800 0.005 0.000 2.617 65 G HA2 0.206 4.174 3.960 0.013 0.000 0.306 65 G HA3 0.206 4.164 3.960 -0.005 0.000 0.306 65 G C -0.625 174.277 174.900 0.004 0.000 1.360 65 G CA 0.522 45.624 45.100 0.004 0.000 0.983 65 G HN 0.120 8.410 8.290 0.000 0.000 0.496 66 G N 0.000 108.804 108.800 0.007 0.000 5.446 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 66 G CA 0.000 45.103 45.100 0.005 0.000 0.502 66 G HN 0.000 8.297 8.290 0.011 0.000 0.925