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 2zye_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 101 P HA 0.000 4.439 4.420 0.031 0.000 0.216 101 P C 0.000 177.309 177.300 0.015 0.000 1.155 101 P CA 0.000 63.115 63.100 0.026 0.000 0.800 101 P CB 0.000 31.715 31.700 0.025 0.000 0.726 102 Q N 0.815 120.627 119.800 0.022 0.000 2.327 102 Q HA 0.281 4.630 4.340 0.015 0.000 0.270 102 Q C -1.374 174.643 176.000 0.029 0.000 1.022 102 Q CA -0.285 55.531 55.803 0.023 0.000 0.773 102 Q CB 1.333 30.089 28.738 0.030 0.000 1.251 102 Q HN 0.081 8.367 8.270 0.027 0.000 0.457 103 I N 6.119 126.701 120.570 0.021 0.000 2.330 103 I HA 0.156 4.348 4.170 0.036 0.000 0.289 103 I C -0.303 175.827 176.117 0.021 0.000 1.001 103 I CA -0.503 60.811 61.300 0.023 0.000 1.193 103 I CB 0.795 38.798 38.000 0.006 0.000 1.345 103 I HN 0.199 8.416 8.210 0.012 0.000 0.461 104 T N 3.854 118.439 114.554 0.052 0.000 2.847 104 T HA 0.210 4.553 4.350 -0.012 0.000 0.279 104 T C 0.032 174.711 174.700 -0.034 0.000 0.984 104 T CA -1.553 60.568 62.100 0.034 0.000 0.988 104 T CB 1.512 70.504 68.868 0.207 0.000 1.040 104 T HN 0.061 8.347 8.240 0.078 0.000 0.528 105 L N -1.394 119.693 121.223 -0.226 0.000 2.965 105 L HA 0.316 4.587 4.340 -0.114 0.000 0.254 105 L C -0.001 176.713 176.870 -0.261 0.000 1.220 105 L CA -0.468 54.233 54.840 -0.232 0.000 1.023 105 L CB 0.140 42.044 42.059 -0.258 0.000 1.355 105 L HN 0.317 8.318 8.230 -0.381 0.000 0.545 106 W N -1.245 120.050 121.300 -0.008 0.000 2.425 106 W HA -0.234 4.419 4.660 -0.011 0.000 0.277 106 W C 0.184 176.698 176.519 -0.009 0.000 1.231 106 W CA 1.050 58.390 57.345 -0.009 0.000 1.248 106 W CB 0.001 29.457 29.460 -0.006 0.000 1.117 106 W HN -0.131 7.949 8.180 -0.066 0.060 0.568 107 K N -2.894 117.607 120.400 0.167 0.000 2.352 107 K HA 0.390 4.763 4.320 0.089 0.000 0.240 107 K C -1.201 175.422 176.600 0.038 0.000 1.017 107 K CA -1.855 54.488 56.287 0.094 0.000 0.851 107 K CB 1.582 34.136 32.500 0.091 0.000 1.261 107 K HN -0.777 7.542 8.250 0.155 0.024 0.451 108 R N -0.260 120.254 120.500 0.023 0.000 2.623 108 R HA -0.063 4.272 4.340 -0.008 0.000 0.271 108 R C -1.249 175.053 176.300 0.004 0.000 1.043 108 R CA -0.926 55.175 56.100 0.003 0.000 1.083 108 R CB -0.448 29.852 30.300 0.001 0.000 0.974 108 R HN 0.314 8.601 8.270 0.027 0.000 0.436 109 P HA 0.164 4.585 4.420 0.002 0.000 0.225 109 P C -2.343 174.955 177.300 -0.005 0.000 1.830 109 P CA -0.573 62.523 63.100 -0.006 0.000 1.051 109 P CB -1.137 30.553 31.700 -0.017 0.000 1.929 110 L N 2.352 123.576 121.223 0.002 0.000 2.312 110 L HA 0.566 5.094 4.340 -0.002 -0.190 0.281 110 L C 0.018 176.891 176.870 0.004 0.000 1.070 110 L CA -0.647 54.194 54.840 0.001 0.000 0.805 110 L CB 1.562 43.623 42.059 0.004 0.000 1.174 110 L HN -0.417 7.781 8.230 0.007 0.036 0.434 111 V N -1.490 118.425 119.914 0.002 0.000 3.102 111 V HA 0.621 4.747 4.120 0.009 0.000 0.312 111 V C -1.731 174.367 176.094 0.007 0.000 1.135 111 V CA -2.747 59.556 62.300 0.006 0.000 1.022 111 V CB 3.710 35.536 31.823 0.004 0.000 1.056 111 V HN 0.764 8.954 8.190 -0.001 0.000 0.436 112 T N 3.905 118.466 114.554 0.012 0.000 2.806 112 T HA 0.538 5.066 4.350 0.006 -0.174 0.290 112 T C -0.208 174.500 174.700 0.013 0.000 0.966 112 T CA 0.554 62.660 62.100 0.010 0.000 1.060 112 T CB 0.432 69.307 68.868 0.012 0.000 0.927 112 T HN 0.060 8.310 8.240 0.016 0.000 0.485 113 I N 0.597 121.172 120.570 0.007 0.000 2.797 113 I HA 1.059 5.419 4.170 0.015 -0.181 0.307 113 I C -2.197 173.922 176.117 0.003 0.000 1.033 113 I CA -3.074 58.231 61.300 0.008 0.000 1.071 113 I CB 3.524 41.526 38.000 0.003 0.000 1.255 113 I HN 0.526 8.738 8.210 0.003 0.000 0.445 114 K N 3.640 124.043 120.400 0.004 0.000 2.450 114 K HA 0.770 5.310 4.320 -0.005 -0.223 0.257 114 K C -1.958 174.638 176.600 -0.006 0.000 0.953 114 K CA -1.419 54.867 56.287 -0.002 0.000 0.844 114 K CB 3.203 35.704 32.500 0.001 0.000 1.103 114 K HN 0.236 8.491 8.250 0.009 0.000 0.429 115 I N 5.955 126.516 120.570 -0.016 0.000 2.607 115 I HA 0.429 4.587 4.170 -0.021 0.000 0.290 115 I C -1.225 174.872 176.117 -0.034 0.000 1.129 115 I CA -1.210 60.075 61.300 -0.025 0.000 1.042 115 I CB 3.506 41.487 38.000 -0.032 0.000 1.242 115 I HN 0.237 8.437 8.210 -0.017 0.000 0.421 116 G N 8.118 116.896 108.800 -0.037 0.000 2.249 116 G HA2 -0.443 3.493 3.960 -0.040 0.000 0.273 116 G HA3 -0.443 3.486 3.960 -0.052 0.000 0.273 116 G C 0.264 175.147 174.900 -0.028 0.000 1.036 116 G CA 0.900 45.976 45.100 -0.040 0.000 0.824 116 G HN 0.938 9.207 8.290 -0.034 0.000 0.504 117 G N -3.113 105.675 108.800 -0.020 0.000 2.196 117 G HA2 -0.524 3.429 3.960 -0.011 0.000 0.268 117 G HA3 -0.524 3.428 3.960 -0.014 0.000 0.268 117 G C -0.151 174.741 174.900 -0.014 0.000 0.975 117 G CA 0.289 45.380 45.100 -0.014 0.000 0.648 117 G HN 0.320 8.589 8.290 -0.018 0.009 0.538 118 Q N -0.588 119.202 119.800 -0.018 0.000 2.245 118 Q HA 0.179 4.510 4.340 -0.014 0.000 0.256 118 Q C -0.802 175.190 176.000 -0.013 0.000 0.942 118 Q CA -1.805 53.988 55.803 -0.016 0.000 0.896 118 Q CB 1.705 30.430 28.738 -0.022 0.000 1.272 118 Q HN -0.520 7.655 8.270 -0.022 0.083 0.442 119 L N 2.721 123.938 121.223 -0.010 0.000 2.349 119 L HA 0.526 5.057 4.340 -0.006 -0.194 0.275 119 L C 0.423 177.287 176.870 -0.009 0.000 1.115 119 L CA -0.215 54.621 54.840 -0.007 0.000 0.820 119 L CB 0.540 42.597 42.059 -0.004 0.000 1.135 119 L HN 0.374 8.599 8.230 -0.009 0.000 0.445 120 K N 1.286 121.682 120.400 -0.008 0.000 2.480 120 K HA 0.364 4.678 4.320 -0.010 0.000 0.258 120 K C -2.184 174.412 176.600 -0.006 0.000 0.990 120 K CA -1.980 54.301 56.287 -0.009 0.000 0.857 120 K CB 4.723 37.214 32.500 -0.014 0.000 1.384 120 K HN 0.367 8.613 8.250 -0.006 0.000 0.446 121 E N 0.502 120.698 120.200 -0.006 0.000 2.214 121 E HA 0.798 5.346 4.350 -0.002 -0.199 0.274 121 E C -1.772 174.824 176.600 -0.006 0.000 0.977 121 E CA -1.808 54.590 56.400 -0.004 0.000 0.827 121 E CB 2.596 32.294 29.700 -0.003 0.000 1.130 121 E HN 0.320 8.676 8.360 -0.008 0.000 0.394 122 A N 3.573 126.390 122.820 -0.005 0.000 2.572 122 A HA 0.373 4.750 4.320 -0.009 -0.063 0.295 122 A C -3.046 174.533 177.584 -0.008 0.000 1.072 122 A CA -1.109 50.924 52.037 -0.008 0.000 0.691 122 A CB 3.848 22.844 19.000 -0.008 0.000 1.291 122 A HN 0.467 8.615 8.150 -0.003 0.000 0.404 123 L N 0.686 121.903 121.223 -0.011 0.000 2.289 123 L HA 0.457 4.942 4.340 -0.012 -0.152 0.285 123 L C -1.170 175.691 176.870 -0.016 0.000 1.049 123 L CA -1.598 53.234 54.840 -0.013 0.000 0.804 123 L CB 3.147 45.197 42.059 -0.015 0.000 1.195 123 L HN 0.114 8.337 8.230 -0.012 0.000 0.428 124 L N 5.911 127.123 121.223 -0.018 0.000 2.325 124 L HA 0.059 4.387 4.340 -0.020 0.000 0.284 124 L C -1.036 175.820 176.870 -0.023 0.000 1.089 124 L CA 0.259 55.086 54.840 -0.021 0.000 0.836 124 L CB -0.500 41.544 42.059 -0.025 0.000 1.184 124 L HN -0.042 8.177 8.230 -0.017 0.000 0.444 125 D N 5.054 125.441 120.400 -0.021 0.000 2.446 125 D HA 0.331 4.955 4.640 -0.026 0.000 0.251 125 D C 0.435 176.723 176.300 -0.021 0.000 1.137 125 D CA -1.283 52.703 54.000 -0.023 0.000 0.890 125 D CB 1.437 42.224 40.800 -0.022 0.000 1.071 125 D HN 0.112 8.471 8.370 -0.019 0.000 0.528 126 T N 1.835 116.376 114.554 -0.022 0.000 3.072 126 T HA -0.176 4.166 4.350 -0.013 0.000 0.266 126 T C 1.074 175.764 174.700 -0.016 0.000 1.127 126 T CA 1.649 63.740 62.100 -0.016 0.000 1.107 126 T CB -0.076 68.785 68.868 -0.013 0.000 0.910 126 T HN 0.350 8.576 8.240 -0.025 0.000 0.513 127 G N 0.615 109.402 108.800 -0.022 0.000 2.985 127 G HA2 0.031 3.978 3.960 -0.021 0.000 0.209 127 G HA3 0.031 3.974 3.960 -0.028 0.000 0.209 127 G C -1.204 173.683 174.900 -0.023 0.000 1.165 127 G CA -0.310 44.776 45.100 -0.023 0.000 0.776 127 G HN -0.468 7.992 8.290 -0.025 -0.186 0.541 128 A N 0.857 123.666 122.820 -0.019 0.000 2.271 128 A HA 0.219 4.526 4.320 -0.022 0.000 0.317 128 A C -1.401 176.178 177.584 -0.008 0.000 1.245 128 A CA -1.523 50.503 52.037 -0.017 0.000 0.857 128 A CB 1.561 20.550 19.000 -0.018 0.000 1.175 128 A HN -0.829 7.253 8.150 -0.018 0.058 0.512 129 D N 3.221 123.618 120.400 -0.004 0.000 2.178 129 D HA -0.226 4.417 4.640 0.004 0.000 0.202 129 D C -0.583 175.722 176.300 0.008 0.000 0.974 129 D CA 2.543 56.546 54.000 0.005 0.000 0.841 129 D CB 0.288 41.095 40.800 0.011 0.000 0.953 129 D HN 0.487 8.853 8.370 -0.006 0.000 0.478 130 D N -4.495 115.910 120.400 0.008 0.000 2.450 130 D HA 0.229 5.021 4.640 0.018 -0.141 0.238 130 D C -0.028 176.279 176.300 0.011 0.000 1.020 130 D CA -0.999 53.010 54.000 0.015 0.000 1.010 130 D CB 3.204 44.017 40.800 0.023 0.000 1.342 130 D HN -0.641 7.704 8.370 0.004 0.027 0.530 131 T N 1.940 116.504 114.554 0.017 0.000 2.767 131 T HA 0.439 4.949 4.350 0.006 -0.155 0.284 131 T C -0.992 173.718 174.700 0.017 0.000 0.973 131 T CA 0.405 62.513 62.100 0.013 0.000 0.996 131 T CB 1.075 69.953 68.868 0.017 0.000 0.927 131 T HN 0.366 8.620 8.240 0.024 0.000 0.456 132 V N 2.874 122.792 119.914 0.007 0.000 2.577 132 V HA 0.904 5.227 4.120 0.015 -0.194 0.303 132 V C -2.333 173.759 176.094 -0.003 0.000 1.042 132 V CA -2.549 59.754 62.300 0.006 0.000 0.872 132 V CB 2.720 34.542 31.823 -0.001 0.000 0.998 132 V HN 0.201 8.392 8.190 0.001 0.000 0.423 133 I N 3.423 123.990 120.570 -0.005 0.000 2.785 133 I HA 0.581 4.879 4.170 -0.017 -0.138 0.302 133 I C -0.134 175.968 176.117 -0.024 0.000 1.069 133 I CA -3.070 58.220 61.300 -0.017 0.000 1.045 133 I CB 3.690 41.675 38.000 -0.025 0.000 1.236 133 I HN 0.724 8.934 8.210 -0.000 0.000 0.429 134 E N 2.749 122.932 120.200 -0.028 0.000 2.438 134 E HA -0.155 4.331 4.350 -0.029 -0.153 0.261 134 E C -0.324 176.251 176.600 -0.042 0.000 1.103 134 E CA -0.224 56.157 56.400 -0.032 0.000 0.959 134 E CB 0.467 30.151 29.700 -0.028 0.000 0.958 134 E HN 0.045 8.724 8.360 -0.025 -0.334 0.447 135 E N 2.691 122.865 120.200 -0.044 0.000 2.694 135 E HA -0.304 4.008 4.350 -0.064 0.000 0.250 135 E C -1.421 175.143 176.600 -0.060 0.000 0.963 135 E CA 1.705 58.072 56.400 -0.056 0.000 0.949 135 E CB -0.203 29.468 29.700 -0.049 0.000 0.911 135 E HN 0.080 8.416 8.360 -0.039 0.000 0.500 136 M N 2.417 121.968 119.600 -0.081 0.000 2.833 136 M HA 0.158 4.597 4.480 -0.070 0.000 0.270 136 M C -1.932 174.294 176.300 -0.122 0.000 1.209 136 M CA -1.555 53.692 55.300 -0.088 0.000 0.826 136 M CB 3.135 35.681 32.600 -0.090 0.000 1.657 136 M HN -0.698 7.536 8.290 -0.094 0.000 0.492 137 S N 0.864 116.498 115.700 -0.109 0.000 2.452 137 S HA 0.266 4.670 4.470 -0.110 0.000 0.284 137 S C -0.697 173.790 174.600 -0.188 0.000 1.171 137 S CA -0.316 57.813 58.200 -0.118 0.000 1.064 137 S CB -0.033 63.133 63.200 -0.057 0.000 0.967 137 S HN 0.030 8.288 8.310 -0.087 0.000 0.484 138 L N 4.560 125.585 121.223 -0.329 0.000 2.323 138 L HA 0.481 4.662 4.340 -0.265 0.000 0.265 138 L C -2.266 174.478 176.870 -0.210 0.000 1.012 138 L CA -3.187 51.402 54.840 -0.418 0.000 0.820 138 L CB 1.436 42.952 42.059 -0.905 0.000 1.334 138 L HN 0.042 8.056 8.230 -0.359 0.000 0.427 139 P HA 0.177 4.637 4.420 0.067 0.000 0.278 139 P C -0.660 176.757 177.300 0.196 0.000 1.238 139 P CA -0.379 62.755 63.100 0.058 0.000 0.794 139 P CB 0.552 32.274 31.700 0.036 0.000 0.955 140 G N 0.033 108.956 108.800 0.207 0.000 2.549 140 G HA2 -0.219 3.829 3.960 0.146 0.000 0.404 140 G HA3 -0.219 3.876 3.960 0.225 0.000 0.404 140 G C -1.458 173.599 174.900 0.262 0.000 1.292 140 G CA -0.759 44.470 45.100 0.215 0.000 0.935 140 G HN -0.247 8.145 8.290 0.170 0.000 0.512 141 R N 0.468 121.059 120.500 0.152 0.000 2.457 141 R HA 0.355 4.728 4.340 0.055 0.000 0.284 141 R C -0.407 175.895 176.300 0.004 0.000 1.024 141 R CA -0.415 55.710 56.100 0.042 0.000 1.025 141 R CB 0.798 31.066 30.300 -0.053 0.000 1.063 141 R HN 0.166 8.507 8.270 0.118 0.000 0.493 142 W N -0.560 120.576 121.300 -0.272 0.000 2.736 142 W HA 0.805 5.304 4.660 -0.538 -0.161 0.355 142 W C -1.293 175.072 176.519 -0.258 0.000 1.102 142 W CA -3.089 53.966 57.345 -0.484 0.000 1.164 142 W CB 1.688 30.601 29.460 -0.911 0.000 1.422 142 W HN 0.065 8.081 8.180 -0.273 0.000 0.572 143 K N -1.158 119.266 120.400 0.040 0.000 2.340 143 K HA 0.579 4.789 4.320 -0.183 0.000 0.244 143 K C -2.325 174.404 176.600 0.216 0.000 0.973 143 K CA -3.313 52.967 56.287 -0.011 0.000 0.828 143 K CB 1.881 34.368 32.500 -0.022 0.000 1.226 143 K HN -0.102 8.200 8.250 0.086 0.000 0.437 144 P HA 0.451 5.086 4.420 0.359 0.000 0.288 144 P C -0.968 176.407 177.300 0.125 0.000 1.267 144 P CA -1.078 62.158 63.100 0.227 0.000 0.815 144 P CB 1.036 32.820 31.700 0.140 0.000 0.989 145 K N 2.531 123.004 120.400 0.121 0.000 2.508 145 K HA 0.309 4.675 4.320 0.076 0.000 0.260 145 K C -1.981 174.674 176.600 0.092 0.000 0.949 145 K CA -0.872 55.467 56.287 0.088 0.000 0.834 145 K CB 4.007 36.554 32.500 0.078 0.000 1.365 145 K HN 0.090 8.421 8.250 0.135 0.000 0.437 146 M N 3.744 123.404 119.600 0.100 0.000 2.311 146 M HA 0.685 5.395 4.480 0.133 -0.150 0.325 146 M C -0.571 175.849 176.300 0.200 0.000 1.061 146 M CA -0.901 54.487 55.300 0.146 0.000 0.957 146 M CB 1.819 34.496 32.600 0.129 0.000 1.646 146 M HN 0.168 8.513 8.290 0.092 0.000 0.434 147 I N -1.660 119.023 120.570 0.188 0.000 2.740 147 I HA 0.567 4.842 4.170 0.174 0.000 0.303 147 I C -2.616 173.493 176.117 -0.014 0.000 1.044 147 I CA -2.369 59.008 61.300 0.127 0.000 1.064 147 I CB 3.303 41.327 38.000 0.039 0.000 1.249 147 I HN 0.011 8.312 8.210 0.152 0.000 0.433 148 G N 0.614 109.227 108.800 -0.310 0.000 2.481 148 G HA2 0.715 4.298 3.960 -0.837 0.000 0.315 148 G HA3 0.715 3.412 3.960 -2.104 0.000 0.315 148 G C -1.414 173.185 174.900 -0.503 0.000 1.231 148 G CA -1.083 43.422 45.100 -0.992 0.000 0.968 148 G HN 0.205 8.387 8.290 -0.180 0.000 0.482 149 G N -0.234 108.301 108.800 -0.441 0.000 3.085 149 G HA2 0.469 4.308 3.960 -0.202 0.000 0.264 149 G HA3 0.469 4.319 3.960 -0.185 0.000 0.264 149 G C 0.175 174.955 174.900 -0.199 0.000 1.206 149 G CA -0.513 44.444 45.100 -0.239 0.000 0.809 149 G HN -0.147 7.845 8.290 -0.496 0.000 0.592 150 I N -0.912 119.585 120.570 -0.122 0.000 2.208 150 I HA -0.171 3.951 4.170 -0.081 0.000 0.245 150 I C 0.517 176.589 176.117 -0.076 0.000 1.097 150 I CA 2.218 63.467 61.300 -0.085 0.000 1.363 150 I CB 0.179 38.143 38.000 -0.060 0.000 1.051 150 I HN 0.070 8.217 8.210 -0.106 0.000 0.413 151 G N -3.760 104.993 108.800 -0.078 0.000 3.233 151 G HA2 0.057 3.998 3.960 -0.033 0.000 0.234 151 G HA3 0.057 3.993 3.960 -0.041 0.000 0.234 151 G C -1.065 173.811 174.900 -0.040 0.000 1.137 151 G CA -0.513 44.558 45.100 -0.048 0.000 0.763 151 G HN 0.143 8.372 8.290 -0.088 0.009 0.549 152 G N -0.828 107.916 108.800 -0.092 0.000 2.293 152 G HA2 -0.211 3.764 3.960 0.024 0.000 0.282 152 G HA3 -0.211 3.775 3.960 0.042 0.000 0.282 152 G C -3.032 171.744 174.900 -0.208 0.000 1.299 152 G CA -0.591 44.483 45.100 -0.043 0.000 1.018 152 G HN -0.777 7.420 8.290 -0.155 0.000 0.478 153 F N -0.371 119.581 119.950 0.003 0.000 2.450 153 F HA 0.824 5.518 4.527 0.004 -0.165 0.332 153 F C 0.525 176.328 175.800 0.004 0.000 1.093 153 F CA -1.184 56.818 58.000 0.004 0.000 1.003 153 F CB 2.630 41.633 39.000 0.006 0.000 1.151 153 F HN -0.064 8.429 8.300 0.321 0.000 0.474 154 I N -3.035 117.620 120.570 0.142 0.000 2.785 154 I HA 0.553 4.773 4.170 0.084 0.000 0.302 154 I C -2.149 174.026 176.117 0.097 0.000 1.069 154 I CA -2.080 59.271 61.300 0.084 0.000 1.045 154 I CB 3.785 41.802 38.000 0.029 0.000 1.236 154 I HN 0.688 8.975 8.210 0.129 0.000 0.429 155 K N 3.025 123.466 120.400 0.068 0.000 2.201 155 K HA 0.539 5.064 4.320 0.078 -0.158 0.278 155 K C 0.079 176.695 176.600 0.027 0.000 1.027 155 K CA -0.336 55.987 56.287 0.061 0.000 0.909 155 K CB 0.681 33.216 32.500 0.057 0.000 1.062 155 K HN 0.111 8.395 8.250 0.057 0.000 0.465 156 V N -3.655 116.277 119.914 0.029 0.000 3.141 156 V HA 0.634 4.806 4.120 -0.045 -0.078 0.312 156 V C -1.641 174.433 176.094 -0.035 0.000 1.157 156 V CA -3.624 58.668 62.300 -0.012 0.000 1.041 156 V CB 4.170 36.000 31.823 0.012 0.000 1.071 156 V HN 0.446 8.668 8.190 0.054 0.000 0.441 157 R N -0.720 119.700 120.500 -0.132 0.000 2.255 157 R HA 0.337 4.618 4.340 -0.098 0.000 0.326 157 R C -1.253 175.017 176.300 -0.050 0.000 0.986 157 R CA -1.295 54.665 56.100 -0.232 0.000 0.847 157 R CB 1.488 31.379 30.300 -0.682 0.000 1.111 157 R HN 0.127 8.321 8.270 -0.128 0.000 0.452 158 Q N 5.578 125.383 119.800 0.009 0.000 2.296 158 Q HA 0.204 4.594 4.340 0.083 0.000 0.257 158 Q C -1.579 174.363 176.000 -0.098 0.000 0.942 158 Q CA -0.747 55.071 55.803 0.025 0.000 0.939 158 Q CB 2.028 30.800 28.738 0.057 0.000 1.198 158 Q HN 0.321 8.652 8.270 0.103 0.000 0.429 159 Y N 7.289 127.649 120.300 0.101 0.000 2.352 159 Y HA 0.308 4.939 4.550 0.135 0.000 0.339 159 Y C -1.073 174.867 175.900 0.067 0.000 0.992 159 Y CA -1.015 57.144 58.100 0.098 0.000 1.100 159 Y CB 2.503 41.006 38.460 0.072 0.000 1.192 159 Y HN 0.561 9.027 8.280 0.311 0.000 0.458 160 D N 0.753 121.263 120.400 0.183 0.000 2.217 160 D HA 0.141 4.846 4.640 0.108 0.000 0.248 160 D C -0.480 175.887 176.300 0.111 0.000 1.008 160 D CA -0.729 53.343 54.000 0.119 0.000 0.914 160 D CB 2.140 42.986 40.800 0.077 0.000 1.182 160 D HN 0.047 8.519 8.370 0.169 0.000 0.451 161 Q N -2.216 117.632 119.800 0.079 0.000 2.451 161 Q HA -0.402 3.969 4.340 0.052 0.000 0.305 161 Q C -0.920 175.116 176.000 0.060 0.000 1.345 161 Q CA 0.853 56.693 55.803 0.061 0.000 0.854 161 Q CB -0.813 27.957 28.738 0.053 0.000 1.162 161 Q HN 0.419 8.732 8.270 0.072 0.000 0.440 162 I N -1.618 118.990 120.570 0.062 0.000 2.396 162 I HA 0.093 4.285 4.170 0.037 0.000 0.292 162 I C -0.157 175.976 176.117 0.027 0.000 0.999 162 I CA -2.400 58.925 61.300 0.042 0.000 1.310 162 I CB 0.700 38.723 38.000 0.038 0.000 1.404 162 I HN -0.427 7.825 8.210 0.069 0.000 0.496 163 I N 6.516 127.096 120.570 0.016 0.000 2.371 163 I HA 0.168 4.512 4.170 0.018 -0.163 0.290 163 I C -0.996 175.126 176.117 0.008 0.000 1.028 163 I CA -0.103 61.205 61.300 0.014 0.000 1.345 163 I CB 0.472 38.478 38.000 0.010 0.000 1.407 163 I HN 0.329 8.546 8.210 0.012 0.000 0.501 164 I N 6.924 127.502 120.570 0.014 0.000 2.569 164 I HA 0.641 4.987 4.170 0.005 -0.173 0.290 164 I C -2.775 173.355 176.117 0.022 0.000 1.088 164 I CA -2.216 59.091 61.300 0.012 0.000 1.047 164 I CB 4.217 42.223 38.000 0.010 0.000 1.237 164 I HN 0.334 8.555 8.210 0.019 0.000 0.421 165 E N 9.236 129.448 120.200 0.021 0.000 2.174 165 E HA 0.482 5.026 4.350 0.046 -0.166 0.282 165 E C -1.622 175.003 176.600 0.042 0.000 0.992 165 E CA -1.910 54.511 56.400 0.035 0.000 0.803 165 E CB 2.658 32.373 29.700 0.024 0.000 1.090 165 E HN 0.046 8.414 8.360 0.014 0.000 0.396 166 I N 6.376 126.988 120.570 0.069 0.000 2.390 166 I HA 0.146 4.339 4.170 0.037 0.000 0.283 166 I C -0.814 175.358 176.117 0.092 0.000 1.016 166 I CA -0.864 60.469 61.300 0.055 0.000 1.151 166 I CB 0.898 38.915 38.000 0.028 0.000 1.293 166 I HN 0.713 8.876 8.210 0.095 0.104 0.458 167 A N 8.738 131.601 122.820 0.072 0.000 2.745 167 A HA -0.341 4.021 4.320 0.070 0.000 0.296 167 A C 0.059 177.754 177.584 0.186 0.000 1.500 167 A CA 1.080 53.176 52.037 0.099 0.000 0.766 167 A CB -1.962 17.078 19.000 0.066 0.000 1.030 167 A HN 0.791 8.971 8.150 0.050 0.000 0.489 168 G N -4.871 104.002 108.800 0.121 0.000 2.205 168 G HA2 -0.432 3.694 3.960 0.028 0.000 0.261 168 G HA3 -0.432 3.553 3.960 0.041 0.000 0.261 168 G C -0.399 174.503 174.900 0.003 0.000 0.980 168 G CA 0.100 45.238 45.100 0.064 0.000 0.632 168 G HN 0.284 8.622 8.290 0.086 0.004 0.533 169 H N 2.099 121.170 119.070 0.003 0.000 2.517 169 H HA 0.115 4.673 4.556 0.003 0.000 0.317 169 H C -1.354 173.976 175.328 0.003 0.000 1.080 169 H CA -0.848 55.202 56.048 0.003 0.000 1.301 169 H CB 1.535 31.299 29.762 0.004 0.000 1.425 169 H HN -0.184 8.137 8.280 0.361 0.176 0.471 170 K N 6.492 126.935 120.400 0.071 0.000 2.297 170 K HA 0.016 4.488 4.320 0.045 -0.125 0.286 170 K C -1.339 175.295 176.600 0.058 0.000 1.053 170 K CA -0.056 56.260 56.287 0.047 0.000 0.940 170 K CB 0.669 33.179 32.500 0.017 0.000 1.019 170 K HN 0.414 8.681 8.250 0.029 0.000 0.475 171 A N 5.324 128.172 122.820 0.047 0.000 2.413 171 A HA 0.610 5.045 4.320 0.041 -0.090 0.307 171 A C -2.126 175.476 177.584 0.031 0.000 1.087 171 A CA -1.914 50.147 52.037 0.040 0.000 0.750 171 A CB 3.854 22.877 19.000 0.038 0.000 1.296 171 A HN 0.438 8.613 8.150 0.042 0.000 0.423 172 I N 0.271 120.858 120.570 0.029 0.000 2.468 172 I HA 0.659 5.037 4.170 0.028 -0.191 0.284 172 I C -0.424 175.712 176.117 0.032 0.000 1.038 172 I CA -0.970 60.347 61.300 0.029 0.000 1.083 172 I CB 1.777 39.793 38.000 0.026 0.000 1.223 172 I HN -0.153 8.325 8.210 0.029 -0.250 0.443 173 G N 6.196 115.018 108.800 0.037 0.000 2.500 173 G HA2 0.193 4.177 3.960 0.041 0.000 0.299 173 G HA3 0.193 4.175 3.960 0.037 0.000 0.299 173 G C -2.789 172.144 174.900 0.054 0.000 1.242 173 G CA 0.333 45.458 45.100 0.042 0.000 0.859 173 G HN 0.124 8.437 8.290 0.037 0.000 0.481 174 T N 3.120 117.708 114.554 0.056 0.000 2.832 174 T HA 0.351 4.920 4.350 0.092 -0.164 0.296 174 T C -0.606 174.139 174.700 0.075 0.000 0.968 174 T CA 1.645 63.789 62.100 0.074 0.000 1.107 174 T CB 0.879 69.785 68.868 0.064 0.000 0.916 174 T HN 0.022 8.290 8.240 0.048 0.000 0.517 175 V N 7.401 127.379 119.914 0.107 0.000 2.540 175 V HA 0.139 4.300 4.120 0.068 0.000 0.302 175 V C -1.991 174.188 176.094 0.143 0.000 1.035 175 V CA -1.194 61.164 62.300 0.097 0.000 0.873 175 V CB 3.253 35.115 31.823 0.066 0.000 0.992 175 V HN 0.545 8.821 8.190 0.143 0.000 0.428 176 L N 5.798 127.079 121.223 0.097 0.000 2.325 176 L HA 0.721 5.328 4.340 0.134 -0.187 0.279 176 L C -0.804 176.110 176.870 0.074 0.000 1.054 176 L CA -1.441 53.456 54.840 0.096 0.000 0.804 176 L CB 1.593 43.686 42.059 0.057 0.000 1.200 176 L HN 0.282 8.553 8.230 0.069 0.000 0.436 177 V N 0.266 120.225 119.914 0.076 0.000 2.487 177 V HA 0.930 5.269 4.120 0.005 -0.216 0.298 177 V C -0.685 175.393 176.094 -0.026 0.000 1.028 177 V CA -2.000 60.313 62.300 0.022 0.000 0.860 177 V CB 2.111 33.959 31.823 0.042 0.000 0.991 177 V HN 0.206 8.447 8.190 0.086 0.000 0.427 178 G N 4.729 113.510 108.800 -0.032 0.000 2.341 178 G HA2 0.281 4.209 3.960 -0.055 0.000 0.299 178 G HA3 0.281 4.222 3.960 -0.032 0.000 0.299 178 G C -3.450 171.432 174.900 -0.030 0.000 1.274 178 G CA 0.698 45.775 45.100 -0.039 0.000 0.853 178 G HN 0.024 8.297 8.290 -0.027 0.000 0.493 179 P HA 0.171 4.578 4.420 -0.023 0.000 0.225 179 P C -1.641 175.648 177.300 -0.018 0.000 1.830 179 P CA -0.694 62.393 63.100 -0.021 0.000 1.051 179 P CB -1.313 30.377 31.700 -0.016 0.000 1.929 180 T N 2.878 117.420 114.554 -0.020 0.000 2.875 180 T HA 0.267 4.603 4.350 -0.022 0.000 0.284 180 T C -0.663 174.025 174.700 -0.020 0.000 0.995 180 T CA -4.308 57.780 62.100 -0.021 0.000 1.060 180 T CB 1.687 70.543 68.868 -0.020 0.000 0.967 180 T HN -0.517 7.650 8.240 -0.021 0.060 0.476 181 P HA -0.005 4.405 4.420 -0.017 0.000 0.223 181 P C -1.764 175.526 177.300 -0.017 0.000 1.151 181 P CA 0.717 63.806 63.100 -0.018 0.000 0.787 181 P CB 0.374 32.063 31.700 -0.019 0.000 0.788 182 V N -3.549 116.354 119.914 -0.018 0.000 3.048 182 V HA 0.159 4.270 4.120 -0.015 0.000 0.303 182 V C -2.863 173.222 176.094 -0.016 0.000 1.214 182 V CA -2.385 59.905 62.300 -0.016 0.000 0.984 182 V CB 2.919 34.732 31.823 -0.016 0.000 1.054 182 V HN -0.813 7.334 8.190 -0.019 0.031 0.430 183 N N 4.850 123.541 118.700 -0.015 0.000 2.475 183 N HA 0.073 4.944 4.740 -0.015 -0.141 0.267 183 N C -0.689 174.813 175.510 -0.013 0.000 1.169 183 N CA 1.025 54.066 53.050 -0.014 0.000 0.947 183 N CB 0.307 38.785 38.487 -0.014 0.000 1.061 183 N HN 0.272 8.643 8.380 -0.014 0.000 0.466 184 I N 4.267 124.830 120.570 -0.012 0.000 2.389 184 I HA 0.252 4.542 4.170 -0.014 -0.128 0.288 184 I C -1.336 174.775 176.117 -0.009 0.000 0.999 184 I CA -0.739 60.553 61.300 -0.013 0.000 1.129 184 I CB 2.683 40.674 38.000 -0.015 0.000 1.288 184 I HN 0.575 8.778 8.210 -0.011 0.000 0.444 185 I N 7.334 127.898 120.570 -0.010 0.000 2.297 185 I HA 0.260 4.428 4.170 -0.004 0.000 0.291 185 I C -0.625 175.487 176.117 -0.009 0.000 1.033 185 I CA -2.852 58.444 61.300 -0.007 0.000 1.253 185 I CB -1.442 36.552 38.000 -0.010 0.000 1.396 185 I HN 0.432 8.635 8.210 -0.012 0.000 0.476 186 G N 4.961 113.758 108.800 -0.004 0.000 2.568 186 G HA2 0.537 4.666 3.960 -0.009 0.000 0.293 186 G HA3 0.537 4.729 3.960 -0.002 -0.233 0.293 186 G C 0.232 175.131 174.900 -0.003 0.000 1.347 186 G CA -1.562 43.536 45.100 -0.005 0.000 1.039 186 G HN -0.050 8.240 8.290 -0.000 0.000 0.523 187 R N -1.172 119.327 120.500 -0.001 0.000 2.189 187 R HA -0.335 4.003 4.340 -0.004 0.000 0.223 187 R C 2.028 178.330 176.300 0.004 0.000 1.092 187 R CA 3.970 60.069 56.100 -0.001 0.000 0.989 187 R CB -0.119 30.182 30.300 0.001 0.000 0.876 187 R HN 0.130 8.400 8.270 -0.001 0.000 0.457 188 N N -0.097 118.608 118.700 0.008 0.000 2.149 188 N HA -0.244 4.503 4.740 0.013 0.000 0.188 188 N C 0.962 176.479 175.510 0.012 0.000 1.019 188 N CA 3.028 56.086 53.050 0.013 0.000 0.857 188 N CB -0.747 37.752 38.487 0.019 0.000 0.997 188 N HN -0.582 7.791 8.380 0.009 0.012 0.426 189 L N -1.878 119.350 121.223 0.009 0.000 2.408 189 L HA 0.087 4.435 4.340 0.013 0.000 0.215 189 L C 1.493 178.362 176.870 -0.002 0.000 1.081 189 L CA 0.906 55.751 54.840 0.008 0.000 0.840 189 L CB 0.288 42.353 42.059 0.010 0.000 1.002 189 L HN -0.804 7.405 8.230 0.007 0.025 0.468 190 L N -0.663 120.555 121.223 -0.009 0.000 2.083 190 L HA -0.443 3.878 4.340 -0.031 0.000 0.209 190 L C 2.108 178.967 176.870 -0.017 0.000 1.083 190 L CA 3.693 58.520 54.840 -0.021 0.000 0.752 190 L CB -0.542 41.505 42.059 -0.020 0.000 0.899 190 L HN -0.149 8.077 8.230 -0.007 0.000 0.433 191 T N -3.347 111.203 114.554 -0.006 0.000 2.833 191 T HA -0.330 4.017 4.350 -0.005 0.000 0.269 191 T C 2.580 177.281 174.700 0.003 0.000 1.054 191 T CA 3.842 65.941 62.100 -0.002 0.000 1.135 191 T CB -0.425 68.445 68.868 0.003 0.000 0.869 191 T HN -0.301 7.938 8.240 -0.003 0.000 0.466 192 Q N 1.313 121.117 119.800 0.007 0.000 2.224 192 Q HA -0.148 4.204 4.340 0.019 0.000 0.203 192 Q C 1.608 177.622 176.000 0.024 0.000 0.970 192 Q CA 2.485 58.298 55.803 0.018 0.000 0.865 192 Q CB -0.159 28.593 28.738 0.023 0.000 0.922 192 Q HN -0.013 8.169 8.270 0.006 0.092 0.445 193 I N -9.171 111.401 120.570 0.003 0.000 3.684 193 I HA 0.185 4.382 4.170 0.046 0.000 0.304 193 I C -0.054 176.042 176.117 -0.035 0.000 1.278 193 I CA -0.443 60.847 61.300 -0.016 0.000 1.272 193 I CB 0.034 37.972 38.000 -0.104 0.000 1.029 193 I HN -0.831 7.373 8.210 -0.009 0.000 0.458 194 G N -0.037 108.753 108.800 -0.016 0.000 2.147 194 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.244 194 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.244 194 G C -0.374 174.508 174.900 -0.030 0.000 1.005 194 G CA 0.136 45.229 45.100 -0.013 0.000 0.713 194 G HN -0.577 7.539 8.290 -0.009 0.169 0.515 195 A N 0.025 122.820 122.820 -0.042 0.000 2.388 195 A HA 0.144 4.436 4.320 -0.047 0.000 0.257 195 A C -1.127 176.443 177.584 -0.023 0.000 1.095 195 A CA 0.690 52.703 52.037 -0.041 0.000 0.791 195 A CB 0.839 19.811 19.000 -0.048 0.000 1.029 195 A HN -0.504 7.620 8.150 -0.043 0.000 0.489 196 T N -1.121 113.422 114.554 -0.018 0.000 2.906 196 T HA 0.171 4.517 4.350 -0.007 0.000 0.295 196 T C -0.744 173.957 174.700 0.002 0.000 1.075 196 T CA -1.882 60.212 62.100 -0.009 0.000 1.005 196 T CB 2.178 71.038 68.868 -0.013 0.000 1.136 196 T HN -0.268 7.960 8.240 -0.020 0.000 0.498 197 L N 2.428 123.661 121.223 0.017 0.000 2.289 197 L HA 0.276 4.645 4.340 0.047 0.000 0.285 197 L C -0.958 175.946 176.870 0.056 0.000 1.049 197 L CA -0.215 54.656 54.840 0.052 0.000 0.804 197 L CB 1.013 43.122 42.059 0.084 0.000 1.195 197 L HN -0.076 8.164 8.230 0.017 0.000 0.428 198 N N 4.455 123.204 118.700 0.082 0.000 2.295 198 N HA 0.279 4.972 4.740 -0.078 0.000 0.293 198 N C -1.459 174.141 175.510 0.151 0.000 1.040 198 N CA -0.057 53.005 53.050 0.020 0.000 0.840 198 N CB 2.013 40.501 38.487 0.002 0.000 1.468 198 N HN 0.115 8.556 8.380 0.101 0.000 0.478 199 F N 0.000 119.939 119.950 -0.018 0.000 2.286 199 F HA 0.000 4.518 4.527 -0.014 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 199 F HN 0.000 8.017 8.300 -0.472 0.000 0.574