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 1nk3_1_P DATA FIRST_RESID 100 DATA SEQUENCE KKRKRRVLFT KAQTYELERR FRQQRYLSAP EREHLASLIR LTPTQVKIWF DATA SEQUENCE QNHRYKTKRA QNE 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 100 K HA 0.000 4.327 4.320 0.011 0.000 0.191 100 K C 0.000 176.607 176.600 0.011 0.000 0.988 100 K CA 0.000 56.293 56.287 0.010 0.000 0.838 100 K CB 0.000 32.505 32.500 0.009 0.000 1.064 101 K N 2.467 122.875 120.400 0.014 0.000 2.237 101 K HA 0.071 4.400 4.320 0.014 0.000 0.270 101 K C 0.804 177.413 176.600 0.015 0.000 1.015 101 K CA -0.050 56.246 56.287 0.016 0.000 0.949 101 K CB 0.905 33.417 32.500 0.020 0.000 0.976 101 K HN 0.089 8.348 8.250 0.015 0.000 0.472 102 R N 3.491 123.999 120.500 0.014 0.000 4.394 102 R HA -0.037 4.310 4.340 0.010 0.000 0.257 102 R C -0.731 175.577 176.300 0.013 0.000 1.727 102 R CA -0.957 55.150 56.100 0.011 0.000 1.497 102 R CB -1.459 28.847 30.300 0.009 0.000 1.406 102 R HN 0.436 8.714 8.270 0.013 0.000 0.745 103 K N 0.369 120.779 120.400 0.017 0.000 4.116 103 K HA -0.410 3.925 4.320 0.026 0.000 0.277 103 K C -0.874 175.736 176.600 0.017 0.000 0.835 103 K CA 0.567 56.866 56.287 0.019 0.000 0.740 103 K CB -0.780 31.730 32.500 0.016 0.000 1.714 103 K HN -0.266 7.934 8.250 0.018 0.060 0.433 104 R N 0.167 120.679 120.500 0.020 0.000 2.738 104 R HA -0.148 4.198 4.340 0.011 0.000 0.268 104 R C 0.631 176.941 176.300 0.016 0.000 1.062 104 R CA 0.344 56.454 56.100 0.016 0.000 1.158 104 R CB 0.661 30.972 30.300 0.018 0.000 1.046 104 R HN -0.196 8.088 8.270 0.024 0.000 0.493 105 R N 0.867 121.370 120.500 0.005 0.000 2.801 105 R HA -0.145 4.192 4.340 -0.006 0.000 0.273 105 R C -0.691 175.612 176.300 0.005 0.000 1.080 105 R CA 0.308 56.405 56.100 -0.005 0.000 1.197 105 R CB 0.568 30.854 30.300 -0.022 0.000 1.109 105 R HN 0.251 8.522 8.270 0.002 0.000 0.535 106 V N 0.065 119.972 119.914 -0.011 0.000 2.733 106 V HA 0.231 4.373 4.120 0.036 0.000 0.306 106 V C -1.694 174.348 176.094 -0.086 0.000 1.084 106 V CA -0.639 61.672 62.300 0.020 0.000 0.905 106 V CB 1.463 33.357 31.823 0.118 0.000 1.010 106 V HN 0.132 8.297 8.190 -0.042 0.000 0.424 107 L N 3.600 124.798 121.223 -0.042 0.000 2.301 107 L HA 0.570 4.676 4.340 -0.390 0.000 0.264 107 L C -0.851 176.047 176.870 0.046 0.000 1.016 107 L CA -1.104 53.641 54.840 -0.157 0.000 0.821 107 L CB 1.993 44.010 42.059 -0.070 0.000 1.346 107 L HN -0.042 8.198 8.230 0.017 0.000 0.429 108 F N 0.170 120.166 119.950 0.075 0.000 2.523 108 F HA 0.381 4.989 4.527 0.042 -0.056 0.329 108 F C 0.744 176.568 175.800 0.040 0.000 1.061 108 F CA -2.675 55.356 58.000 0.052 0.000 0.967 108 F CB 1.735 40.760 39.000 0.042 0.000 1.218 108 F HN 0.179 8.387 8.300 -0.153 0.000 0.480 109 T N -0.274 114.406 114.554 0.210 0.000 2.855 109 T HA -0.128 4.283 4.350 0.103 0.000 0.314 109 T C 1.081 175.855 174.700 0.124 0.000 1.077 109 T CA -0.439 61.735 62.100 0.122 0.000 1.095 109 T CB 1.515 70.430 68.868 0.078 0.000 0.987 109 T HN -0.131 8.422 8.240 0.194 -0.196 0.546 110 K N 2.378 122.829 120.400 0.085 0.000 2.280 110 K HA -0.338 4.045 4.320 0.105 0.000 0.202 110 K C 1.784 178.442 176.600 0.096 0.000 1.047 110 K CA 2.984 59.321 56.287 0.083 0.000 0.942 110 K CB -0.381 32.144 32.500 0.041 0.000 0.739 110 K HN 0.545 8.833 8.250 0.064 0.000 0.457 111 A N -1.449 121.421 122.820 0.083 0.000 1.929 111 A HA -0.152 4.261 4.320 0.156 0.000 0.216 111 A C 2.108 179.760 177.584 0.114 0.000 1.176 111 A CA 2.545 54.650 52.037 0.113 0.000 0.628 111 A CB -0.782 18.265 19.000 0.077 0.000 0.816 111 A HN -0.513 7.661 8.150 0.066 0.015 0.444 112 Q N -0.926 118.915 119.800 0.069 0.000 1.993 112 Q HA -0.416 3.900 4.340 -0.039 0.000 0.202 112 Q C 2.731 178.712 176.000 -0.032 0.000 0.984 112 Q CA 3.269 59.072 55.803 0.001 0.000 0.837 112 Q CB -0.084 28.657 28.738 0.005 0.000 0.902 112 Q HN -0.503 7.733 8.270 0.081 0.082 0.423 113 T N 2.039 116.624 114.554 0.052 0.000 2.737 113 T HA -0.404 3.816 4.350 -0.217 0.000 0.269 113 T C 1.449 176.113 174.700 -0.060 0.000 1.040 113 T CA 4.761 66.854 62.100 -0.013 0.000 1.142 113 T CB -0.369 68.596 68.868 0.162 0.000 0.861 113 T HN -0.093 8.231 8.240 0.140 0.000 0.456 114 Y N 1.307 121.558 120.300 -0.081 0.000 2.242 114 Y HA -0.179 4.339 4.550 -0.054 0.000 0.291 114 Y C 1.418 177.260 175.900 -0.096 0.000 1.137 114 Y CA 2.114 60.173 58.100 -0.067 0.000 1.181 114 Y CB -0.320 38.121 38.460 -0.030 0.000 0.989 114 Y HN -0.348 7.938 8.280 0.195 0.112 0.527 115 E N -1.329 118.717 120.200 -0.256 0.000 2.208 115 E HA -0.240 3.820 4.350 -0.484 0.000 0.193 115 E C 2.135 178.573 176.600 -0.270 0.000 0.988 115 E CA 1.667 57.870 56.400 -0.328 0.000 0.828 115 E CB -1.021 28.559 29.700 -0.200 0.000 0.763 115 E HN -0.419 7.891 8.360 -0.085 0.000 0.478 116 L N -0.464 120.534 121.223 -0.375 0.000 2.131 116 L HA -0.273 4.014 4.340 -0.087 0.000 0.206 116 L C 2.116 178.633 176.870 -0.588 0.000 1.087 116 L CA 3.790 58.320 54.840 -0.517 0.000 0.767 116 L CB -0.236 41.096 42.059 -1.213 0.000 0.917 116 L HN -0.380 7.555 8.230 -0.380 0.068 0.441 117 E N -1.388 118.488 120.200 -0.539 0.000 2.204 117 E HA -0.428 3.961 4.350 0.064 0.000 0.195 117 E C 2.449 179.042 176.600 -0.012 0.000 0.990 117 E CA 3.294 59.618 56.400 -0.127 0.000 0.821 117 E CB -0.384 29.328 29.700 0.020 0.000 0.750 117 E HN 0.247 8.200 8.360 -0.501 0.106 0.477 118 R N -0.593 119.825 120.500 -0.136 0.000 2.064 118 R HA -0.224 4.060 4.340 -0.094 0.000 0.228 118 R C 2.448 178.761 176.300 0.022 0.000 1.144 118 R CA 2.754 58.774 56.100 -0.133 0.000 0.932 118 R CB -0.322 29.790 30.300 -0.313 0.000 0.833 118 R HN -0.404 7.626 8.270 -0.252 0.089 0.429 119 R N -2.872 117.694 120.500 0.109 0.000 2.193 119 R HA -0.213 4.201 4.340 0.124 0.000 0.229 119 R C 2.625 179.191 176.300 0.443 0.000 1.110 119 R CA 2.218 58.473 56.100 0.258 0.000 0.988 119 R CB -0.505 29.957 30.300 0.270 0.000 0.871 119 R HN -0.401 7.914 8.270 0.074 0.000 0.458 120 F N 0.324 120.412 119.950 0.229 0.000 2.317 120 F HA 0.145 5.098 4.527 0.315 -0.237 0.293 120 F C 0.924 176.814 175.800 0.150 0.000 1.085 120 F CA 1.649 59.735 58.000 0.142 0.000 1.390 120 F CB 0.843 39.809 39.000 -0.058 0.000 1.077 120 F HN 0.083 8.591 8.300 0.347 0.000 0.517 121 R N -2.885 117.804 120.500 0.316 0.000 2.237 121 R HA -0.218 4.316 4.340 0.323 0.000 0.219 121 R C 1.666 178.027 176.300 0.103 0.000 1.080 121 R CA 1.352 57.591 56.100 0.232 0.000 0.995 121 R CB -0.343 30.065 30.300 0.180 0.000 0.875 121 R HN -0.259 8.067 8.270 0.268 0.105 0.462 122 Q N -3.743 116.094 119.800 0.062 0.000 2.392 122 Q HA -0.000 4.354 4.340 0.023 0.000 0.219 122 Q C -0.480 175.512 176.000 -0.012 0.000 0.895 122 Q CA 0.778 56.595 55.803 0.024 0.000 0.929 122 Q CB 1.602 30.354 28.738 0.023 0.000 1.077 122 Q HN -0.585 7.715 8.270 0.090 0.023 0.532 123 Q N -2.504 117.262 119.800 -0.057 0.000 2.364 123 Q HA 0.163 4.452 4.340 -0.085 0.000 0.257 123 Q C -1.769 174.049 176.000 -0.304 0.000 0.956 123 Q CA -0.261 55.486 55.803 -0.095 0.000 0.924 123 Q CB 1.550 30.290 28.738 0.002 0.000 1.413 123 Q HN -0.640 7.516 8.270 -0.023 0.100 0.418 124 R N 4.029 124.295 120.500 -0.391 0.000 2.275 124 R HA -0.059 3.279 4.340 -1.670 0.000 0.199 124 R C -1.292 174.741 176.300 -0.445 0.000 0.989 124 R CA 0.502 56.165 56.100 -0.728 0.000 1.016 124 R CB 0.875 30.911 30.300 -0.439 0.000 0.918 124 R HN 0.476 8.614 8.270 -0.221 0.000 0.473 125 Y N -3.278 117.014 120.300 -0.013 0.000 2.373 125 Y HA 0.022 4.660 4.550 0.146 0.000 0.336 125 Y C -1.420 174.491 175.900 0.018 0.000 0.979 125 Y CA -1.153 56.983 58.100 0.061 0.000 1.080 125 Y CB 2.334 40.815 38.460 0.034 0.000 1.190 125 Y HN -0.816 7.725 8.280 0.086 -0.209 0.446 126 L N 3.042 124.329 121.223 0.107 0.000 2.317 126 L HA 0.201 4.530 4.340 -0.019 0.000 0.281 126 L C -0.064 176.803 176.870 -0.005 0.000 1.024 126 L CA -1.294 53.515 54.840 -0.051 0.000 0.810 126 L CB 2.452 44.316 42.059 -0.325 0.000 1.240 126 L HN 0.080 8.397 8.230 0.144 0.000 0.427 127 S N 2.915 118.607 115.700 -0.014 0.000 2.681 127 S HA 0.114 4.594 4.470 0.016 0.000 0.270 127 S C 0.694 175.281 174.600 -0.021 0.000 1.209 127 S CA -1.128 57.070 58.200 -0.003 0.000 0.988 127 S CB 1.076 64.275 63.200 -0.002 0.000 1.006 127 S HN -0.336 8.149 8.310 -0.025 -0.191 0.558 128 A N 0.450 123.263 122.820 -0.013 0.000 1.972 128 A HA -0.053 4.253 4.320 -0.023 0.000 0.219 128 A C -0.084 177.482 177.584 -0.030 0.000 1.169 128 A CA 3.586 55.611 52.037 -0.020 0.000 0.635 128 A CB -2.503 16.490 19.000 -0.013 0.000 0.810 128 A HN 0.682 8.828 8.150 -0.006 0.000 0.446 129 P HA -0.094 4.296 4.420 -0.050 0.000 0.217 129 P C 1.365 178.655 177.300 -0.016 0.000 1.154 129 P CA 1.954 65.034 63.100 -0.034 0.000 0.841 129 P CB -0.020 31.662 31.700 -0.030 0.000 0.790 130 E N -1.716 118.479 120.200 -0.009 0.000 2.038 130 E HA -0.413 3.963 4.350 0.044 0.000 0.195 130 E C 1.952 178.533 176.600 -0.031 0.000 1.000 130 E CA 3.632 60.030 56.400 -0.004 0.000 0.803 130 E CB -0.078 29.597 29.700 -0.042 0.000 0.750 130 E HN 0.146 8.495 8.360 -0.018 0.000 0.448 131 R N -2.705 117.740 120.500 -0.091 0.000 2.115 131 R HA -0.244 3.970 4.340 -0.208 0.000 0.226 131 R C 2.442 178.692 176.300 -0.083 0.000 1.100 131 R CA 2.783 58.791 56.100 -0.152 0.000 0.980 131 R CB -0.433 29.733 30.300 -0.224 0.000 0.875 131 R HN -0.389 7.834 8.270 -0.079 0.000 0.445 132 E N -2.524 117.649 120.200 -0.046 0.000 2.502 132 E HA -0.135 4.188 4.350 -0.045 0.000 0.194 132 E C 1.678 178.276 176.600 -0.002 0.000 1.062 132 E CA 1.102 57.478 56.400 -0.039 0.000 0.867 132 E CB -0.847 28.823 29.700 -0.049 0.000 0.888 132 E HN -0.350 7.982 8.360 -0.046 0.000 0.510 133 H N 1.569 120.590 119.070 -0.082 0.000 2.431 133 H HA -0.083 4.436 4.556 -0.061 0.000 0.295 133 H C 1.546 176.822 175.328 -0.085 0.000 1.038 133 H CA 1.889 57.894 56.048 -0.073 0.000 1.360 133 H CB 0.769 30.491 29.762 -0.066 0.000 1.433 133 H HN -0.731 7.476 8.280 0.098 0.132 0.536 134 L N -0.958 120.272 121.223 0.011 0.000 2.093 134 L HA -0.339 3.945 4.340 -0.093 0.000 0.208 134 L C 1.121 177.949 176.870 -0.070 0.000 1.085 134 L CA 2.589 57.384 54.840 -0.074 0.000 0.755 134 L CB -0.279 41.709 42.059 -0.118 0.000 0.904 134 L HN -0.601 7.622 8.230 -0.011 0.000 0.435 135 A N -2.573 120.210 122.820 -0.062 0.000 1.902 135 A HA -0.295 3.950 4.320 -0.125 0.000 0.217 135 A C 1.716 179.273 177.584 -0.046 0.000 1.181 135 A CA 3.072 55.061 52.037 -0.079 0.000 0.623 135 A CB -0.748 18.212 19.000 -0.066 0.000 0.818 135 A HN -0.445 7.678 8.150 -0.058 -0.008 0.443 136 S N -2.642 113.063 115.700 0.008 0.000 2.562 136 S HA -0.105 4.358 4.470 -0.011 0.000 0.221 136 S C 1.176 175.794 174.600 0.031 0.000 0.975 136 S CA 1.850 60.061 58.200 0.019 0.000 0.918 136 S CB -0.247 62.970 63.200 0.028 0.000 0.772 136 S HN -0.554 7.597 8.310 0.036 0.181 0.531 137 L N -0.222 121.013 121.223 0.020 0.000 2.068 137 L HA -0.132 4.214 4.340 0.011 0.000 0.204 137 L C 1.833 178.686 176.870 -0.029 0.000 1.076 137 L CA 2.600 57.434 54.840 -0.010 0.000 0.753 137 L CB 0.515 42.536 42.059 -0.063 0.000 0.910 137 L HN -0.612 7.509 8.230 0.007 0.112 0.439 138 I N -7.639 112.900 120.570 -0.052 0.000 3.226 138 I HA 0.034 4.181 4.170 -0.038 0.000 0.277 138 I C 0.308 176.391 176.117 -0.057 0.000 1.243 138 I CA 0.828 62.093 61.300 -0.059 0.000 1.459 138 I CB 1.171 39.118 38.000 -0.088 0.000 1.093 138 I HN -0.772 7.399 8.210 -0.066 0.000 0.453 139 R N -2.216 118.250 120.500 -0.057 0.000 3.773 139 R HA -0.283 4.091 4.340 -0.040 -0.059 0.382 139 R C -1.398 174.859 176.300 -0.072 0.000 1.115 139 R CA 0.459 56.530 56.100 -0.048 0.000 0.949 139 R CB -1.954 28.331 30.300 -0.027 0.000 1.576 139 R HN -0.473 7.764 8.270 -0.054 0.000 0.515 140 L N -3.093 118.053 121.223 -0.127 0.000 2.448 140 L HA 0.189 4.451 4.340 -0.131 0.000 0.258 140 L C -0.334 176.469 176.870 -0.112 0.000 1.104 140 L CA -1.108 53.627 54.840 -0.176 0.000 0.800 140 L CB 1.884 43.709 42.059 -0.390 0.000 1.241 140 L HN -0.627 7.520 8.230 -0.137 0.000 0.472 141 T N -3.614 110.889 114.554 -0.084 0.000 2.862 141 T HA 0.378 4.703 4.350 -0.041 0.000 0.276 141 T C -0.791 173.881 174.700 -0.047 0.000 0.974 141 T CA -2.521 59.553 62.100 -0.044 0.000 0.966 141 T CB -0.441 68.419 68.868 -0.012 0.000 1.072 141 T HN -0.404 8.007 8.240 -0.082 -0.221 0.538 142 P HA 0.038 4.435 4.420 -0.039 0.000 0.215 142 P C 1.082 178.388 177.300 0.010 0.000 1.157 142 P CA 2.392 65.479 63.100 -0.021 0.000 0.859 142 P CB 0.201 31.891 31.700 -0.017 0.000 0.786 143 T N -2.010 112.562 114.554 0.030 0.000 3.007 143 T HA -0.299 4.097 4.350 0.076 0.000 0.270 143 T C 1.957 176.718 174.700 0.101 0.000 1.107 143 T CA 4.361 66.500 62.100 0.066 0.000 1.118 143 T CB -1.089 67.818 68.868 0.064 0.000 0.889 143 T HN 0.368 8.620 8.240 0.021 0.000 0.506 144 Q N 0.553 120.395 119.800 0.069 0.000 2.172 144 Q HA -0.209 4.274 4.340 0.239 0.000 0.200 144 Q C 1.712 177.796 176.000 0.139 0.000 0.964 144 Q CA 3.158 59.035 55.803 0.124 0.000 0.855 144 Q CB -0.371 28.386 28.738 0.033 0.000 0.918 144 Q HN -0.385 7.774 8.270 0.022 0.124 0.444 145 V N 1.414 121.357 119.914 0.049 0.000 2.239 145 V HA -0.360 3.869 4.120 0.182 0.000 0.242 145 V C 1.923 178.211 176.094 0.323 0.000 1.038 145 V CA 3.763 66.141 62.300 0.129 0.000 1.002 145 V CB -0.868 30.939 31.823 -0.027 0.000 0.641 145 V HN -0.825 7.353 8.190 -0.020 0.000 0.449 146 K N -0.250 120.257 120.400 0.178 0.000 2.127 146 K HA -0.380 4.066 4.320 0.210 0.000 0.212 146 K C 2.782 179.582 176.600 0.333 0.000 1.050 146 K CA 3.272 59.686 56.287 0.211 0.000 0.929 146 K CB -0.348 32.224 32.500 0.119 0.000 0.715 146 K HN -0.577 7.720 8.250 0.078 0.000 0.457 147 I N -2.654 118.101 120.570 0.308 0.000 2.286 147 I HA -0.210 4.098 4.170 0.229 0.000 0.245 147 I C 1.711 178.044 176.117 0.359 0.000 1.104 147 I CA 2.448 63.917 61.300 0.283 0.000 1.397 147 I CB -1.051 37.085 38.000 0.226 0.000 1.072 147 I HN -0.624 7.740 8.210 0.267 0.006 0.417 148 W N 0.822 122.292 121.300 0.282 0.000 2.421 148 W HA -0.419 4.298 4.660 0.096 0.000 0.270 148 W C 1.718 178.274 176.519 0.063 0.000 1.233 148 W CA 3.835 61.294 57.345 0.189 0.000 1.226 148 W CB -0.137 29.509 29.460 0.309 0.000 1.121 148 W HN -0.690 7.899 8.180 0.683 0.000 0.579 149 F N -1.470 118.750 119.950 0.449 0.000 2.098 149 F HA -0.540 4.320 4.527 0.556 0.000 0.294 149 F C 2.326 178.253 175.800 0.211 0.000 1.107 149 F CA 4.076 62.329 58.000 0.420 0.000 1.234 149 F CB -0.516 38.727 39.000 0.405 0.000 1.002 149 F HN -0.386 8.373 8.300 0.922 0.095 0.472 150 Q N -1.953 118.014 119.800 0.277 0.000 2.112 150 Q HA -0.558 3.877 4.340 0.159 0.000 0.206 150 Q C 2.433 178.445 176.000 0.020 0.000 0.987 150 Q CA 3.633 59.524 55.803 0.147 0.000 0.858 150 Q CB -0.381 28.435 28.738 0.130 0.000 0.905 150 Q HN -0.358 8.114 8.270 0.337 0.000 0.420 151 N N -0.815 117.842 118.700 -0.071 0.000 2.084 151 N HA -0.296 4.389 4.740 -0.092 0.000 0.190 151 N C 2.281 177.593 175.510 -0.330 0.000 1.030 151 N CA 3.355 56.287 53.050 -0.197 0.000 0.849 151 N CB 0.008 38.315 38.487 -0.300 0.000 1.012 151 N HN -0.343 8.032 8.380 -0.010 0.000 0.423 152 H N 0.786 119.378 119.070 -0.796 0.000 2.491 152 H HA -0.134 3.960 4.556 -0.770 0.000 0.290 152 H C 1.770 176.656 175.328 -0.737 0.000 1.050 152 H CA 2.656 58.095 56.048 -1.014 0.000 1.309 152 H CB 0.221 28.928 29.762 -1.758 0.000 1.392 152 H HN -0.551 7.318 8.280 -0.685 0.000 0.554 153 R N -1.473 118.814 120.500 -0.355 0.000 2.090 153 R HA -0.339 3.942 4.340 -0.100 0.000 0.228 153 R C 2.095 178.332 176.300 -0.105 0.000 1.110 153 R CA 3.201 59.247 56.100 -0.089 0.000 0.973 153 R CB -0.824 29.548 30.300 0.120 0.000 0.869 153 R HN -0.647 7.493 8.270 -0.217 0.000 0.440 154 Y N 1.961 122.174 120.300 -0.145 0.000 2.293 154 Y HA -0.280 4.222 4.550 -0.081 0.000 0.291 154 Y C 1.479 177.292 175.900 -0.145 0.000 1.137 154 Y CA 2.729 60.762 58.100 -0.111 0.000 1.202 154 Y CB 0.095 38.505 38.460 -0.082 0.000 0.990 154 Y HN -0.665 7.651 8.280 0.061 0.000 0.537 155 K N -2.184 118.032 120.400 -0.307 0.000 2.228 155 K HA -0.231 3.851 4.320 -0.398 0.000 0.202 155 K C 2.399 178.774 176.600 -0.374 0.000 1.051 155 K CA 2.854 58.935 56.287 -0.343 0.000 0.960 155 K CB -0.146 32.239 32.500 -0.190 0.000 0.743 155 K HN -0.599 7.522 8.250 -0.216 0.000 0.458 156 T N 0.160 114.421 114.554 -0.488 0.000 2.937 156 T HA -0.160 3.978 4.350 -0.354 0.000 0.260 156 T C 1.601 176.136 174.700 -0.276 0.000 1.051 156 T CA 2.651 64.484 62.100 -0.445 0.000 1.141 156 T CB -0.129 68.364 68.868 -0.625 0.000 0.879 156 T HN -0.415 7.515 8.240 -0.518 0.000 0.459 157 K N 0.036 120.278 120.400 -0.264 0.000 2.076 157 K HA -0.123 4.116 4.320 -0.134 0.000 0.204 157 K C 2.254 178.720 176.600 -0.223 0.000 1.051 157 K CA 2.244 58.419 56.287 -0.186 0.000 0.949 157 K CB -0.364 32.056 32.500 -0.134 0.000 0.726 157 K HN -0.751 7.325 8.250 -0.289 0.000 0.443 158 R N -0.574 119.696 120.500 -0.384 0.000 2.189 158 R HA -0.211 3.953 4.340 -0.294 0.000 0.223 158 R C 1.635 177.778 176.300 -0.260 0.000 1.092 158 R CA 2.460 58.310 56.100 -0.416 0.000 0.989 158 R CB -0.574 29.209 30.300 -0.861 0.000 0.876 158 R HN -0.438 7.532 8.270 -0.499 0.000 0.457 159 A N -1.277 121.409 122.820 -0.222 0.000 1.969 159 A HA -0.102 4.137 4.320 -0.135 0.000 0.218 159 A C 1.590 179.112 177.584 -0.103 0.000 1.169 159 A CA 2.253 54.204 52.037 -0.145 0.000 0.635 159 A CB -0.718 18.210 19.000 -0.119 0.000 0.810 159 A HN -0.291 7.574 8.150 -0.246 0.138 0.445 160 Q N -2.934 116.806 119.800 -0.101 0.000 2.354 160 Q HA -0.154 4.153 4.340 -0.055 0.000 0.203 160 Q C 1.747 177.711 176.000 -0.059 0.000 0.933 160 Q CA 1.140 56.903 55.803 -0.067 0.000 0.901 160 Q CB 0.449 29.153 28.738 -0.056 0.000 1.007 160 Q HN -0.414 7.783 8.270 -0.122 0.000 0.495 161 N N -1.766 116.889 118.700 -0.075 0.000 2.309 161 N HA -0.161 4.556 4.740 -0.039 0.000 0.182 161 N C -0.064 175.418 175.510 -0.046 0.000 1.018 161 N CA 1.689 54.706 53.050 -0.054 0.000 0.876 161 N CB 0.741 39.194 38.487 -0.057 0.000 0.972 161 N HN -0.605 7.607 8.380 -0.105 0.105 0.434 162 E N 0.000 120.165 120.200 -0.058 0.000 2.725 162 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 162 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 162 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 162 E HN 0.000 8.193 8.360 -0.078 0.120 0.440