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 2l3z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.490 4.480 0.016 0.000 0.000 1 M C 0.000 176.311 176.300 0.019 0.000 0.000 1 M CA 0.000 55.309 55.300 0.015 0.000 0.000 1 M CB 0.000 32.606 32.600 0.010 0.000 0.000 2 Q N -0.966 118.852 119.800 0.030 0.000 2.387 2 Q HA 0.326 4.685 4.340 0.032 0.000 0.273 2 Q C -1.381 174.652 176.000 0.055 0.000 1.089 2 Q CA -1.168 54.661 55.803 0.044 0.000 0.824 2 Q CB 3.448 32.224 28.738 0.064 0.000 1.367 2 Q HN -0.267 8.022 8.270 0.032 0.000 0.443 3 I N -1.193 119.415 120.570 0.063 0.000 3.239 3 I HA 0.213 4.432 4.170 0.081 0.000 0.314 3 I C -1.793 174.412 176.117 0.146 0.000 1.126 3 I CA -1.727 59.615 61.300 0.071 0.000 0.973 3 I CB 4.055 42.059 38.000 0.006 0.000 1.252 3 I HN 0.408 8.648 8.210 0.051 0.000 0.463 4 F N 1.069 121.008 119.950 -0.019 0.000 2.569 4 F HA 0.299 4.823 4.527 -0.004 0.000 0.312 4 F C -2.278 173.520 175.800 -0.004 0.000 1.109 4 F CA -0.897 57.100 58.000 -0.004 0.000 0.919 4 F CB 4.204 43.211 39.000 0.012 0.000 1.211 4 F HN -0.151 8.249 8.300 0.168 0.000 0.446 5 V N 5.408 125.130 119.914 -0.320 0.000 2.680 5 V HA 0.336 4.615 4.120 0.010 -0.153 0.309 5 V C -1.282 174.735 176.094 -0.127 0.000 1.052 5 V CA -1.272 60.946 62.300 -0.137 0.000 0.908 5 V CB 2.552 34.282 31.823 -0.155 0.000 1.001 5 V HN 0.358 8.078 8.190 -0.783 0.000 0.431 6 K N 4.524 124.954 120.400 0.049 0.000 2.450 6 K HA 0.443 4.803 4.320 0.067 0.000 0.257 6 K C -1.061 175.530 176.600 -0.016 0.000 0.953 6 K CA -2.266 54.077 56.287 0.093 0.000 0.844 6 K CB 3.033 35.678 32.500 0.243 0.000 1.103 6 K HN 0.948 9.242 8.250 0.073 0.000 0.429 7 T N 6.070 120.591 114.554 -0.054 0.000 2.913 7 T HA 0.337 4.763 4.350 -0.163 -0.174 0.287 7 T C 1.301 175.931 174.700 -0.118 0.000 1.008 7 T CA 0.021 62.054 62.100 -0.111 0.000 1.067 7 T CB 0.984 69.804 68.868 -0.081 0.000 0.996 7 T HN 0.598 8.820 8.240 -0.030 0.000 0.513 8 L N 3.359 124.477 121.223 -0.175 0.000 2.265 8 L HA -0.228 4.053 4.340 -0.098 0.000 0.215 8 L C 0.020 176.869 176.870 -0.035 0.000 1.117 8 L CA 2.229 57.000 54.840 -0.115 0.000 0.782 8 L CB 0.126 42.112 42.059 -0.122 0.000 0.914 8 L HN 0.135 8.242 8.230 -0.205 0.000 0.441 9 T N -3.882 110.650 114.554 -0.036 0.000 3.098 9 T HA -0.136 4.207 4.350 -0.011 0.000 0.266 9 T C 1.436 176.136 174.700 0.000 0.000 1.145 9 T CA 1.851 63.941 62.100 -0.016 0.000 1.092 9 T CB -0.309 68.544 68.868 -0.023 0.000 0.908 9 T HN -0.334 7.849 8.240 -0.056 0.023 0.526 10 G N 1.831 110.638 108.800 0.010 0.000 2.458 10 G HA2 -0.527 3.462 3.960 0.047 0.000 0.237 10 G HA3 -0.527 3.451 3.960 0.030 0.000 0.237 10 G C -0.811 174.107 174.900 0.031 0.000 1.113 10 G CA 0.498 45.617 45.100 0.031 0.000 0.655 10 G HN -0.200 8.009 8.290 0.003 0.082 0.513 11 K N 2.120 122.528 120.400 0.013 0.000 2.524 11 K HA -0.205 4.125 4.320 0.017 0.000 0.279 11 K C -0.494 176.112 176.600 0.010 0.000 0.993 11 K CA 0.274 56.566 56.287 0.009 0.000 1.030 11 K CB 0.111 32.607 32.500 -0.005 0.000 0.891 11 K HN -0.439 7.696 8.250 0.005 0.118 0.488 12 T N 4.227 118.794 114.554 0.021 0.000 2.738 12 T HA -0.060 4.308 4.350 0.030 0.000 0.294 12 T C -0.914 173.760 174.700 -0.043 0.000 0.914 12 T CA 0.432 62.544 62.100 0.020 0.000 1.052 12 T CB -0.301 68.614 68.868 0.077 0.000 0.897 12 T HN 0.081 8.336 8.240 0.026 0.000 0.522 13 I N 7.882 128.388 120.570 -0.107 0.000 2.448 13 I HA 0.157 4.266 4.170 -0.101 0.000 0.281 13 I C -1.096 174.875 176.117 -0.242 0.000 1.027 13 I CA -1.118 60.104 61.300 -0.130 0.000 1.111 13 I CB 0.885 38.827 38.000 -0.097 0.000 1.236 13 I HN 0.130 8.261 8.210 -0.130 0.000 0.452 14 T N 7.074 121.478 114.554 -0.249 0.000 2.929 14 T HA 0.219 4.254 4.350 -0.526 0.000 0.284 14 T C -0.350 174.229 174.700 -0.202 0.000 1.014 14 T CA -0.573 61.326 62.100 -0.335 0.000 1.051 14 T CB 0.874 69.563 68.868 -0.299 0.000 1.028 14 T HN 0.120 8.261 8.240 -0.165 0.000 0.485 15 L N 1.995 123.101 121.223 -0.195 0.000 2.327 15 L HA 0.631 4.916 4.340 -0.091 0.000 0.258 15 L C -1.935 174.890 176.870 -0.075 0.000 1.024 15 L CA -1.551 53.221 54.840 -0.114 0.000 0.825 15 L CB 1.508 43.505 42.059 -0.104 0.000 1.386 15 L HN 0.124 8.199 8.230 -0.257 0.000 0.417 16 E N 0.501 120.672 120.200 -0.048 0.000 2.191 16 E HA 0.402 4.742 4.350 -0.017 0.000 0.263 16 E C -0.820 175.765 176.600 -0.025 0.000 0.881 16 E CA -0.201 56.183 56.400 -0.026 0.000 0.757 16 E CB 1.123 30.813 29.700 -0.017 0.000 1.147 16 E HN 0.041 8.372 8.360 -0.049 0.000 0.414 17 V N 6.510 126.412 119.914 -0.020 0.000 2.925 17 V HA 0.259 4.449 4.120 -0.020 -0.083 0.311 17 V C -1.217 174.871 176.094 -0.011 0.000 1.104 17 V CA -1.537 60.751 62.300 -0.020 0.000 0.954 17 V CB 3.311 35.117 31.823 -0.029 0.000 1.022 17 V HN 0.231 8.414 8.190 -0.013 0.000 0.427 18 E N 3.026 123.220 120.200 -0.010 0.000 2.280 18 E HA 0.418 4.767 4.350 -0.002 0.000 0.264 18 E C -0.199 176.399 176.600 -0.004 0.000 1.064 18 E CA -2.994 53.403 56.400 -0.004 0.000 0.900 18 E CB 0.012 29.710 29.700 -0.004 0.000 1.123 18 E HN -0.185 8.504 8.360 -0.012 -0.336 0.418 19 P HA -0.133 4.289 4.420 0.003 0.000 0.220 19 P C 0.515 177.818 177.300 0.004 0.000 1.148 19 P CA 2.420 65.522 63.100 0.003 0.000 0.803 19 P CB 0.338 32.041 31.700 0.006 0.000 0.782 20 S N -4.830 110.871 115.700 0.002 0.000 2.561 20 S HA -0.145 4.328 4.470 0.005 0.000 0.225 20 S C -0.461 174.138 174.600 -0.000 0.000 0.977 20 S CA 1.156 59.357 58.200 0.002 0.000 0.926 20 S CB -0.065 63.136 63.200 0.001 0.000 0.769 20 S HN -0.224 8.057 8.310 0.001 0.030 0.533 21 D N 1.356 121.753 120.400 -0.004 0.000 2.329 21 D HA 0.192 4.827 4.640 -0.008 0.000 0.246 21 D C -1.158 175.136 176.300 -0.010 0.000 1.111 21 D CA 0.796 54.791 54.000 -0.009 0.000 0.941 21 D CB 1.218 42.009 40.800 -0.015 0.000 1.169 21 D HN -0.505 7.686 8.370 -0.005 0.175 0.441 22 T N -4.222 110.324 114.554 -0.012 0.000 2.895 22 T HA 0.300 4.720 4.350 -0.010 -0.076 0.283 22 T C 1.043 175.728 174.700 -0.024 0.000 1.014 22 T CA -1.917 60.175 62.100 -0.013 0.000 1.037 22 T CB 2.908 71.771 68.868 -0.008 0.000 1.006 22 T HN -0.131 8.102 8.240 -0.013 0.000 0.468 23 I N 2.673 123.223 120.570 -0.033 0.000 2.454 23 I HA -0.432 3.709 4.170 -0.048 0.000 0.254 23 I C 0.988 177.083 176.117 -0.036 0.000 1.156 23 I CA 2.725 63.997 61.300 -0.045 0.000 1.433 23 I CB -1.098 36.862 38.000 -0.065 0.000 1.082 23 I HN 0.690 8.882 8.210 -0.031 0.000 0.432 24 E N 0.142 120.326 120.200 -0.028 0.000 2.085 24 E HA -0.475 3.861 4.350 -0.024 0.000 0.194 24 E C 1.949 178.536 176.600 -0.022 0.000 0.994 24 E CA 3.652 60.038 56.400 -0.022 0.000 0.801 24 E CB -0.455 29.235 29.700 -0.016 0.000 0.743 24 E HN 0.230 8.546 8.360 -0.024 0.029 0.453 25 N N -0.931 117.756 118.700 -0.022 0.000 2.171 25 N HA -0.208 4.520 4.740 -0.019 0.000 0.184 25 N C 2.242 177.736 175.510 -0.027 0.000 1.021 25 N CA 3.022 56.059 53.050 -0.022 0.000 0.854 25 N CB 0.400 38.875 38.487 -0.019 0.000 0.994 25 N HN -0.617 7.652 8.380 -0.021 0.098 0.426 26 V N 0.603 120.497 119.914 -0.032 0.000 2.295 26 V HA -0.542 3.555 4.120 -0.039 0.000 0.246 26 V C 1.466 177.536 176.094 -0.040 0.000 1.049 26 V CA 4.590 66.866 62.300 -0.040 0.000 1.024 26 V CB -0.021 31.774 31.823 -0.047 0.000 0.648 26 V HN -0.594 7.509 8.190 -0.032 0.067 0.447 27 K N -1.227 119.150 120.400 -0.038 0.000 2.063 27 K HA -0.307 3.989 4.320 -0.040 0.000 0.208 27 K C 1.818 178.399 176.600 -0.032 0.000 1.048 27 K CA 2.922 59.188 56.287 -0.036 0.000 0.928 27 K CB -1.335 31.146 32.500 -0.032 0.000 0.713 27 K HN 0.253 8.481 8.250 -0.037 0.000 0.442 28 A N -0.504 122.300 122.820 -0.027 0.000 1.940 28 A HA -0.344 3.963 4.320 -0.022 0.000 0.219 28 A C 1.678 179.247 177.584 -0.026 0.000 1.176 28 A CA 3.103 55.126 52.037 -0.024 0.000 0.631 28 A CB -0.890 18.098 19.000 -0.020 0.000 0.814 28 A HN -0.429 7.705 8.150 -0.027 0.000 0.446 29 K N -0.834 119.548 120.400 -0.029 0.000 2.032 29 K HA -0.245 4.059 4.320 -0.027 0.000 0.209 29 K C 2.294 178.874 176.600 -0.034 0.000 1.048 29 K CA 2.646 58.915 56.287 -0.031 0.000 0.927 29 K CB -0.375 32.104 32.500 -0.035 0.000 0.712 29 K HN -0.339 7.811 8.250 -0.030 0.082 0.441 30 I N -1.899 118.648 120.570 -0.039 0.000 2.286 30 I HA -0.305 3.839 4.170 -0.043 0.000 0.245 30 I C 2.426 178.522 176.117 -0.035 0.000 1.104 30 I CA 2.153 63.428 61.300 -0.042 0.000 1.397 30 I CB -1.137 36.833 38.000 -0.050 0.000 1.072 30 I HN -0.622 7.563 8.210 -0.040 0.000 0.417 31 Q N -0.901 118.880 119.800 -0.031 0.000 2.135 31 Q HA -0.359 3.965 4.340 -0.027 0.000 0.204 31 Q C 2.593 178.579 176.000 -0.023 0.000 0.981 31 Q CA 2.358 58.145 55.803 -0.026 0.000 0.856 31 Q CB -0.956 27.768 28.738 -0.023 0.000 0.902 31 Q HN 0.080 8.331 8.270 -0.032 0.000 0.425 32 D N -0.690 119.696 120.400 -0.023 0.000 2.144 32 D HA -0.208 4.422 4.640 -0.017 0.000 0.199 32 D C 2.396 178.684 176.300 -0.020 0.000 0.984 32 D CA 2.966 56.954 54.000 -0.020 0.000 0.834 32 D CB -0.367 40.421 40.800 -0.020 0.000 0.955 32 D HN 0.157 8.506 8.370 -0.024 0.007 0.465 33 K N -1.821 118.565 120.400 -0.023 0.000 2.211 33 K HA -0.173 4.134 4.320 -0.021 0.000 0.203 33 K C 0.709 177.296 176.600 -0.022 0.000 1.050 33 K CA 2.197 58.470 56.287 -0.023 0.000 0.945 33 K CB 0.107 32.590 32.500 -0.028 0.000 0.732 33 K HN -0.516 7.633 8.250 -0.026 0.086 0.451 34 E N -3.923 116.264 120.200 -0.022 0.000 2.476 34 E HA 0.133 4.472 4.350 -0.019 0.000 0.199 34 E C 0.404 176.994 176.600 -0.017 0.000 1.021 34 E CA -0.900 55.488 56.400 -0.020 0.000 0.907 34 E CB 1.374 31.060 29.700 -0.023 0.000 0.974 34 E HN -0.569 7.619 8.360 -0.023 0.158 0.489 35 G N -0.228 108.563 108.800 -0.016 0.000 2.249 35 G HA2 -0.312 3.640 3.960 -0.013 0.000 0.273 35 G HA3 -0.312 3.641 3.960 -0.012 0.000 0.273 35 G C -0.632 174.260 174.900 -0.013 0.000 1.036 35 G CA 0.893 45.985 45.100 -0.014 0.000 0.824 35 G HN -0.266 7.895 8.290 -0.017 0.119 0.504 36 I N -3.681 116.880 120.570 -0.014 0.000 2.797 36 I HA 0.559 4.722 4.170 -0.012 0.000 0.307 36 I C -2.482 173.627 176.117 -0.013 0.000 1.033 36 I CA -3.469 57.823 61.300 -0.013 0.000 1.071 36 I CB 1.147 39.139 38.000 -0.015 0.000 1.255 36 I HN -0.659 7.518 8.210 -0.016 0.023 0.445 37 P HA 0.367 4.781 4.420 -0.011 0.000 0.277 37 P C -1.254 176.038 177.300 -0.012 0.000 1.240 37 P CA -1.675 61.419 63.100 -0.011 0.000 0.798 37 P CB -0.360 31.335 31.700 -0.009 0.000 0.979 38 P HA 0.050 4.620 4.420 -0.017 -0.161 0.226 38 P C 0.457 177.750 177.300 -0.012 0.000 1.153 38 P CA 1.557 64.648 63.100 -0.014 0.000 0.777 38 P CB 0.148 31.839 31.700 -0.015 0.000 0.794 39 D N -1.710 118.684 120.400 -0.009 0.000 2.218 39 D HA -0.235 4.401 4.640 -0.006 0.000 0.204 39 D C 0.852 177.148 176.300 -0.006 0.000 0.976 39 D CA 2.501 56.497 54.000 -0.007 0.000 0.853 39 D CB -1.068 39.728 40.800 -0.005 0.000 0.939 39 D HN 0.182 8.503 8.370 -0.009 0.044 0.481 40 Q N -3.546 116.249 119.800 -0.009 0.000 2.451 40 Q HA -0.024 4.312 4.340 -0.007 0.000 0.206 40 Q C -0.829 175.164 176.000 -0.011 0.000 0.947 40 Q CA 0.365 56.162 55.803 -0.009 0.000 0.937 40 Q CB 0.886 29.617 28.738 -0.010 0.000 1.025 40 Q HN -0.514 7.711 8.270 -0.010 0.039 0.511 41 Q N -3.966 115.827 119.800 -0.013 0.000 2.458 41 Q HA 0.676 5.107 4.340 -0.017 -0.101 0.282 41 Q C -0.942 175.052 176.000 -0.010 0.000 1.106 41 Q CA -1.714 54.079 55.803 -0.016 0.000 0.814 41 Q CB 3.568 32.291 28.738 -0.025 0.000 1.425 41 Q HN -0.406 7.675 8.270 -0.012 0.182 0.437 42 R N -2.870 117.625 120.500 -0.008 0.000 2.739 42 R HA 0.343 4.684 4.340 0.001 0.000 0.271 42 R C -2.696 173.611 176.300 0.012 0.000 1.010 42 R CA -1.712 54.391 56.100 0.005 0.000 0.897 42 R CB 2.666 32.976 30.300 0.017 0.000 1.236 42 R HN 0.728 8.989 8.270 -0.015 0.000 0.466 43 L N 0.398 121.636 121.223 0.024 0.000 2.381 43 L HA 0.950 5.553 4.340 0.061 -0.227 0.268 43 L C -1.277 175.641 176.870 0.080 0.000 0.997 43 L CA -1.363 53.505 54.840 0.046 0.000 0.818 43 L CB 3.853 45.917 42.059 0.009 0.000 1.310 43 L HN 0.560 8.801 8.230 0.018 0.000 0.416 44 I N 2.036 122.693 120.570 0.145 0.000 2.569 44 I HA 0.703 5.081 4.170 0.101 -0.147 0.290 44 I C -2.710 173.538 176.117 0.219 0.000 1.088 44 I CA -1.439 59.945 61.300 0.141 0.000 1.047 44 I CB 3.570 41.638 38.000 0.113 0.000 1.237 44 I HN -0.178 8.150 8.210 0.197 0.000 0.421 45 F N 8.786 128.733 119.950 -0.006 0.000 2.581 45 F HA 0.422 4.960 4.527 0.018 0.000 0.311 45 F C -1.319 174.493 175.800 0.020 0.000 1.113 45 F CA -0.872 57.130 58.000 0.005 0.000 0.935 45 F CB 4.087 43.078 39.000 -0.016 0.000 1.232 45 F HN 0.700 9.099 8.300 0.164 0.000 0.445 46 A N 7.038 129.423 122.820 -0.725 0.000 2.704 46 A HA -0.382 3.645 4.320 -0.488 0.000 0.299 46 A C 0.435 177.886 177.584 -0.222 0.000 1.507 46 A CA 0.514 52.220 52.037 -0.551 0.000 0.776 46 A CB -2.081 16.513 19.000 -0.678 0.000 1.027 46 A HN 0.867 8.535 8.150 -0.803 0.000 0.475 47 G N -4.731 103.981 108.800 -0.146 0.000 2.175 47 G HA2 -0.338 3.581 3.960 -0.070 0.000 0.265 47 G HA3 -0.338 3.577 3.960 -0.076 0.000 0.265 47 G C -0.729 174.150 174.900 -0.035 0.000 0.979 47 G CA -0.027 45.026 45.100 -0.077 0.000 0.663 47 G HN 0.295 8.482 8.290 -0.159 0.007 0.533 48 K N 0.687 121.077 120.400 -0.016 0.000 2.267 48 K HA 0.398 4.727 4.320 0.014 0.000 0.246 48 K C -1.680 174.938 176.600 0.031 0.000 0.954 48 K CA -2.380 53.917 56.287 0.018 0.000 0.824 48 K CB 2.849 35.375 32.500 0.044 0.000 1.167 48 K HN -0.320 7.724 8.250 -0.034 0.185 0.431 49 Q N 2.784 122.599 119.800 0.025 0.000 2.297 49 Q HA -0.035 4.323 4.340 0.031 0.000 0.267 49 Q C -0.660 175.340 176.000 -0.001 0.000 1.006 49 Q CA 0.254 56.069 55.803 0.020 0.000 0.896 49 Q CB 0.085 28.833 28.738 0.016 0.000 1.186 49 Q HN 0.316 8.600 8.270 0.023 0.000 0.392 50 L N 5.372 126.590 121.223 -0.008 0.000 2.407 50 L HA 0.078 4.336 4.340 -0.137 0.000 0.282 50 L C -0.729 176.107 176.870 -0.057 0.000 1.110 50 L CA -0.295 54.503 54.840 -0.070 0.000 0.863 50 L CB 0.079 42.101 42.059 -0.061 0.000 1.207 50 L HN 0.310 8.446 8.230 0.017 0.104 0.454 51 E N 6.743 126.905 120.200 -0.064 0.000 2.360 51 E HA -0.048 4.290 4.350 -0.019 0.000 0.269 51 E C -0.722 175.856 176.600 -0.037 0.000 1.022 51 E CA -0.394 55.986 56.400 -0.033 0.000 0.887 51 E CB 1.581 31.273 29.700 -0.013 0.000 0.990 51 E HN 0.116 8.421 8.360 -0.092 0.000 0.426 52 D N 4.263 124.649 120.400 -0.022 0.000 2.423 52 D HA -0.183 4.440 4.640 -0.028 0.000 0.238 52 D C 0.753 177.045 176.300 -0.015 0.000 1.142 52 D CA 0.574 54.561 54.000 -0.020 0.000 0.884 52 D CB 0.602 41.394 40.800 -0.014 0.000 1.199 52 D HN 0.118 8.479 8.370 -0.015 0.000 0.438 53 G N -1.104 107.687 108.800 -0.015 0.000 2.179 53 G HA2 -0.341 3.774 3.960 -0.008 0.000 0.260 53 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.260 53 G C -0.504 174.394 174.900 -0.003 0.000 0.977 53 G CA 0.088 45.184 45.100 -0.007 0.000 0.641 53 G HN 0.333 8.611 8.290 -0.020 0.000 0.533 54 R N 0.315 120.809 120.500 -0.010 0.000 2.546 54 R HA 0.243 4.599 4.340 0.026 0.000 0.266 54 R C -0.894 175.409 176.300 0.005 0.000 1.086 54 R CA -0.550 55.554 56.100 0.007 0.000 1.160 54 R CB 1.401 31.702 30.300 0.001 0.000 1.138 54 R HN -0.358 7.847 8.270 -0.025 0.050 0.567 55 T N -1.923 112.650 114.554 0.032 0.000 2.932 55 T HA 0.395 4.748 4.350 0.006 0.000 0.289 55 T C 0.930 175.658 174.700 0.045 0.000 1.039 55 T CA -2.254 59.862 62.100 0.026 0.000 1.024 55 T CB 2.966 71.849 68.868 0.025 0.000 1.090 55 T HN -0.166 8.109 8.240 0.059 0.000 0.496 56 L N 1.142 122.379 121.223 0.023 0.000 2.056 56 L HA -0.289 4.071 4.340 0.034 0.000 0.207 56 L C 1.906 178.808 176.870 0.053 0.000 1.078 56 L CA 3.486 58.343 54.840 0.028 0.000 0.749 56 L CB -0.459 41.600 42.059 0.000 0.000 0.901 56 L HN 0.299 8.534 8.230 0.008 0.000 0.433 57 S N -0.737 114.986 115.700 0.038 0.000 2.356 57 S HA -0.400 4.086 4.470 0.027 0.000 0.223 57 S C 1.950 176.576 174.600 0.044 0.000 1.032 57 S CA 3.474 61.694 58.200 0.033 0.000 1.005 57 S CB -0.281 62.932 63.200 0.022 0.000 0.867 57 S HN -0.331 7.995 8.310 0.027 0.000 0.449 58 D N 0.333 120.769 120.400 0.061 0.000 2.117 58 D HA -0.174 4.491 4.640 0.042 0.000 0.198 58 D C 1.633 177.990 176.300 0.095 0.000 0.982 58 D CA 2.864 56.906 54.000 0.070 0.000 0.828 58 D CB 0.338 41.186 40.800 0.080 0.000 0.967 58 D HN -0.225 8.180 8.370 0.059 0.000 0.464 59 Y N -3.283 117.024 120.300 0.012 0.000 2.490 59 Y HA -0.020 4.552 4.550 0.037 0.000 0.281 59 Y C -1.480 174.439 175.900 0.031 0.000 1.174 59 Y CA 0.875 58.991 58.100 0.027 0.000 1.295 59 Y CB 0.425 38.901 38.460 0.026 0.000 1.062 59 Y HN -0.661 7.753 8.280 0.222 0.000 0.522 60 N N -3.698 115.031 118.700 0.049 0.000 2.735 60 N HA -0.370 4.384 4.740 0.024 0.000 0.248 60 N C -0.938 174.610 175.510 0.064 0.000 1.083 60 N CA 1.247 54.310 53.050 0.022 0.000 0.703 60 N CB -1.727 36.740 38.487 -0.034 0.000 1.005 60 N HN -0.679 7.546 8.380 0.069 0.196 0.550 61 I N -1.889 118.735 120.570 0.091 0.000 2.668 61 I HA -0.208 4.005 4.170 0.072 0.000 0.285 61 I C 0.197 176.330 176.117 0.027 0.000 1.168 61 I CA -0.498 60.829 61.300 0.046 0.000 1.424 61 I CB -1.232 36.751 38.000 -0.028 0.000 1.377 61 I HN -0.135 8.029 8.210 0.102 0.107 0.560 62 Q N 6.681 126.503 119.800 0.036 0.000 2.249 62 Q HA 0.138 4.498 4.340 0.032 0.000 0.226 62 Q C -0.373 175.644 176.000 0.027 0.000 0.983 62 Q CA -1.096 54.730 55.803 0.038 0.000 0.930 62 Q CB 2.181 30.955 28.738 0.060 0.000 1.193 62 Q HN 0.110 8.410 8.270 0.050 0.000 0.508 63 K N -1.720 118.698 120.400 0.030 0.000 2.276 63 K HA -0.193 4.291 4.320 0.031 -0.145 0.259 63 K C -0.083 176.545 176.600 0.046 0.000 1.001 63 K CA 0.557 56.865 56.287 0.034 0.000 0.927 63 K CB 0.244 32.763 32.500 0.032 0.000 0.969 63 K HN 0.072 8.340 8.250 0.030 0.000 0.490 64 E N -2.447 117.793 120.200 0.067 0.000 2.971 64 E HA -0.501 3.943 4.350 0.156 0.000 0.271 64 E C -1.440 175.215 176.600 0.091 0.000 1.053 64 E CA 1.307 57.758 56.400 0.085 0.000 0.817 64 E CB -0.571 29.142 29.700 0.021 0.000 1.410 64 E HN 0.234 8.531 8.360 0.074 0.107 0.445 65 S N -2.045 113.697 115.700 0.071 0.000 2.510 65 S HA -0.088 4.460 4.470 0.129 0.000 0.279 65 S C -0.359 174.287 174.600 0.077 0.000 1.284 65 S CA 0.643 58.876 58.200 0.055 0.000 1.059 65 S CB 0.592 63.743 63.200 -0.081 0.000 0.901 65 S HN -0.865 7.405 8.310 0.047 0.068 0.491 66 T N 7.565 122.225 114.554 0.177 0.000 2.907 66 T HA 0.206 4.917 4.350 0.292 -0.186 0.298 66 T C -0.258 174.543 174.700 0.168 0.000 1.017 66 T CA 0.954 63.194 62.100 0.234 0.000 1.118 66 T CB 0.745 69.771 68.868 0.263 0.000 0.948 66 T HN 0.029 8.416 8.240 0.245 0.000 0.531 67 L N 4.261 125.572 121.223 0.147 0.000 2.356 67 L HA 0.230 4.632 4.340 0.103 0.000 0.277 67 L C -2.068 174.905 176.870 0.172 0.000 0.996 67 L CA -0.985 53.913 54.840 0.097 0.000 0.822 67 L CB 3.192 45.246 42.059 -0.008 0.000 1.256 67 L HN 0.118 8.456 8.230 0.180 0.000 0.413 68 H N 5.601 124.721 119.070 0.084 0.000 2.724 68 H HA 0.426 5.202 4.556 0.070 -0.179 0.278 68 H C -1.577 173.772 175.328 0.035 0.000 1.159 68 H CA -1.713 54.376 56.048 0.069 0.000 1.254 68 H CB 0.642 30.453 29.762 0.083 0.000 1.412 68 H HN 0.208 8.649 8.280 0.269 0.000 0.488 69 L N 9.082 130.207 121.223 -0.164 0.000 2.283 69 L HA 0.118 4.408 4.340 -0.085 0.000 0.287 69 L C -2.659 174.067 176.870 -0.240 0.000 1.073 69 L CA -0.012 54.739 54.840 -0.149 0.000 0.822 69 L CB 1.038 43.032 42.059 -0.108 0.000 1.186 69 L HN 0.344 8.485 8.230 -0.149 0.000 0.436 70 V N 6.839 126.656 119.914 -0.162 0.000 2.409 70 V HA 0.241 4.259 4.120 -0.170 0.000 0.291 70 V C -1.733 174.322 176.094 -0.065 0.000 1.020 70 V CA -0.589 61.633 62.300 -0.130 0.000 0.848 70 V CB 1.640 33.422 31.823 -0.068 0.000 0.990 70 V HN 0.185 8.320 8.190 -0.092 0.000 0.430 71 L N 0.560 121.748 121.223 -0.058 0.000 2.828 71 L HA 0.624 5.092 4.340 -0.028 -0.146 0.264 71 L C -1.702 175.149 176.870 -0.030 0.000 1.106 71 L CA -1.914 52.903 54.840 -0.038 0.000 0.955 71 L CB 2.940 44.975 42.059 -0.041 0.000 1.558 71 L HN 0.024 8.212 8.230 -0.070 0.000 0.386 72 R N 0.841 121.328 120.500 -0.023 0.000 2.337 72 R HA 0.202 4.532 4.340 -0.017 0.000 0.319 72 R C -1.251 175.039 176.300 -0.018 0.000 0.954 72 R CA -1.062 55.027 56.100 -0.017 0.000 0.840 72 R CB 0.181 30.474 30.300 -0.012 0.000 1.164 72 R HN 0.209 8.466 8.270 -0.022 0.000 0.472 73 L N 7.210 128.423 121.223 -0.018 0.000 2.597 73 L HA -0.070 4.258 4.340 -0.020 0.000 0.271 73 L C -0.102 176.761 176.870 -0.013 0.000 1.157 73 L CA 0.242 55.071 54.840 -0.017 0.000 0.928 73 L CB 0.528 42.577 42.059 -0.016 0.000 1.216 73 L HN 0.164 8.383 8.230 -0.018 0.000 0.481 74 R N 5.814 126.306 120.500 -0.013 0.000 2.404 74 R HA 0.075 4.410 4.340 -0.009 0.000 0.315 74 R C -0.264 176.031 176.300 -0.009 0.000 1.032 74 R CA 0.144 56.237 56.100 -0.010 0.000 0.992 74 R CB -0.230 30.064 30.300 -0.011 0.000 0.959 74 R HN 0.169 8.430 8.270 -0.015 0.000 0.428 75 G N 3.982 112.778 108.800 -0.008 0.000 2.321 75 G HA2 -0.017 3.939 3.960 -0.006 0.000 0.296 75 G HA3 -0.017 3.939 3.960 -0.007 0.000 0.296 75 G C -1.937 172.960 174.900 -0.005 0.000 1.287 75 G CA -0.374 44.722 45.100 -0.006 0.000 0.846 75 G HN -0.238 8.048 8.290 -0.007 0.000 0.508 76 G N 0.000 108.798 108.800 -0.004 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 76 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 76 G HN 0.000 8.287 8.290 -0.004 0.000 0.925