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 1g2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVISLDEFE NKTLDEIIGF YEAQVLKLFY AEYPSTRKLA QRLGVSHTAI DATA SEQUENCE ANKLKQYGIG K 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 S HA 0.000 4.513 4.470 0.071 0.000 0.327 1 S C 0.000 174.648 174.600 0.081 0.000 1.055 1 S CA 0.000 58.247 58.200 0.078 0.000 1.107 1 S CB 0.000 63.264 63.200 0.106 0.000 0.593 2 A N 2.442 125.321 122.820 0.099 0.000 2.793 2 A HA 0.333 4.683 4.320 0.051 0.000 0.236 2 A C -1.346 176.262 177.584 0.041 0.000 1.242 2 A CA -0.293 51.790 52.037 0.077 0.000 0.885 2 A CB 0.970 20.055 19.000 0.141 0.000 1.436 2 A HN 0.019 8.238 8.150 0.114 0.000 0.483 3 V N -1.429 118.496 119.914 0.020 0.000 2.802 3 V HA 0.294 4.408 4.120 -0.011 0.000 0.350 3 V C -1.420 174.647 176.094 -0.046 0.000 1.233 3 V CA -0.480 61.814 62.300 -0.009 0.000 1.337 3 V CB -1.308 30.510 31.823 -0.008 0.000 1.497 3 V HN 0.176 8.377 8.190 0.019 0.000 0.616 4 I N -6.230 114.288 120.570 -0.088 0.000 3.550 4 I HA 0.524 4.525 4.170 -0.282 0.000 0.307 4 I C -1.483 174.346 176.117 -0.479 0.000 1.178 4 I CA -1.556 59.546 61.300 -0.330 0.000 1.001 4 I CB 3.223 41.023 38.000 -0.334 0.000 1.360 4 I HN -0.643 7.487 8.210 -0.032 0.060 0.477 5 S N -1.332 113.760 115.700 -1.014 0.000 2.701 5 S HA 0.032 4.347 4.470 -0.259 0.000 0.267 5 S C -0.025 174.388 174.600 -0.311 0.000 1.034 5 S CA -0.928 56.974 58.200 -0.497 0.000 0.867 5 S CB 2.241 65.327 63.200 -0.190 0.000 1.123 5 S HN -0.136 7.097 8.310 -1.795 0.000 0.470 6 L N 1.443 122.786 121.223 0.201 0.000 2.465 6 L HA 0.099 4.988 4.340 0.915 0.000 0.224 6 L C 0.715 177.738 176.870 0.254 0.000 1.145 6 L CA 2.223 57.350 54.840 0.478 0.000 0.834 6 L CB -0.814 41.462 42.059 0.360 0.000 0.944 6 L HN 0.529 8.855 8.230 0.160 0.000 0.451 7 D N -1.897 118.555 120.400 0.087 0.000 2.433 7 D HA 0.126 4.790 4.640 0.040 0.000 0.211 7 D C -0.111 176.177 176.300 -0.021 0.000 1.114 7 D CA 1.160 55.178 54.000 0.030 0.000 0.837 7 D CB 0.967 41.778 40.800 0.018 0.000 0.984 7 D HN -0.589 7.735 8.370 0.030 0.064 0.505 8 E N -1.612 118.545 120.200 -0.072 0.000 2.876 8 E HA 0.072 4.392 4.350 -0.051 0.000 0.208 8 E C 0.070 176.615 176.600 -0.092 0.000 0.981 8 E CA -0.626 55.717 56.400 -0.095 0.000 1.174 8 E CB 1.345 30.965 29.700 -0.134 0.000 1.047 8 E HN -0.621 7.484 8.360 -0.112 0.187 0.477 9 F N -0.805 119.149 119.950 0.007 0.000 2.765 9 F HA 0.003 4.592 4.527 0.104 0.000 0.302 9 F C 0.365 176.109 175.800 -0.095 0.000 1.111 9 F CA -0.279 57.719 58.000 -0.003 0.000 1.359 9 F CB 0.051 38.993 39.000 -0.096 0.000 1.097 9 F HN -0.513 7.852 8.300 0.107 0.000 0.577 10 E N -3.691 116.546 120.200 0.063 0.000 2.403 10 E HA 0.036 4.501 4.350 -0.046 -0.142 0.187 10 E C 0.091 176.703 176.600 0.019 0.000 1.073 10 E CA 0.154 56.546 56.400 -0.014 0.000 0.888 10 E CB -1.670 27.991 29.700 -0.066 0.000 1.035 10 E HN 0.193 8.504 8.360 0.038 0.072 0.471 11 N N -0.840 117.896 118.700 0.061 0.000 2.428 11 N HA -0.055 4.700 4.740 0.026 0.000 0.181 11 N C -0.085 175.466 175.510 0.069 0.000 1.028 11 N CA 1.057 54.137 53.050 0.049 0.000 0.877 11 N CB 0.763 39.275 38.487 0.043 0.000 1.064 11 N HN -0.465 7.875 8.380 0.105 0.103 0.434 12 K N 0.204 120.676 120.400 0.120 0.000 2.130 12 K HA 0.212 4.580 4.320 0.079 0.000 0.268 12 K C -0.481 176.183 176.600 0.108 0.000 0.983 12 K CA -0.468 55.888 56.287 0.115 0.000 0.893 12 K CB 1.154 33.748 32.500 0.156 0.000 1.066 12 K HN -0.408 7.947 8.250 0.176 0.000 0.450 13 T N 4.026 118.627 114.554 0.078 0.000 4.313 13 T HA -0.023 4.532 4.350 0.055 -0.173 0.272 13 T C -0.204 174.546 174.700 0.084 0.000 1.298 13 T CA -0.456 61.683 62.100 0.065 0.000 1.124 13 T CB -0.877 68.019 68.868 0.047 0.000 1.352 13 T HN 0.436 8.716 8.240 0.067 0.000 1.013 14 L N 0.895 122.189 121.223 0.118 0.000 3.965 14 L HA -0.409 4.049 4.340 0.196 0.000 0.499 14 L C -1.532 175.405 176.870 0.111 0.000 1.194 14 L CA 1.449 56.371 54.840 0.138 0.000 0.707 14 L CB -1.696 40.428 42.059 0.108 0.000 1.414 14 L HN -0.156 8.097 8.230 0.132 0.056 0.802 15 D N -3.650 116.815 120.400 0.108 0.000 1.555 15 D HA 0.012 4.704 4.640 0.087 0.000 0.725 15 D C -0.006 176.328 176.300 0.057 0.000 0.683 15 D CA 0.208 54.256 54.000 0.080 0.000 1.214 15 D CB 0.876 41.715 40.800 0.065 0.000 1.335 15 D HN -0.241 8.203 8.370 0.124 0.000 0.468 16 E N 1.044 121.276 120.200 0.054 0.000 2.409 16 E HA -0.142 4.219 4.350 0.020 0.000 0.198 16 E C -0.211 176.374 176.600 -0.025 0.000 1.024 16 E CA 1.678 58.093 56.400 0.025 0.000 0.861 16 E CB -0.285 29.439 29.700 0.039 0.000 0.788 16 E HN 0.658 9.062 8.360 0.073 0.000 0.521 17 I N -10.661 109.874 120.570 -0.059 0.000 4.245 17 I HA 0.140 4.148 4.170 -0.269 0.000 0.352 17 I C -1.318 174.548 176.117 -0.419 0.000 1.298 17 I CA -0.736 60.374 61.300 -0.317 0.000 1.147 17 I CB 1.032 38.782 38.000 -0.417 0.000 1.880 17 I HN -0.630 7.525 8.210 0.016 0.065 0.665 18 I N -1.236 119.344 120.570 0.018 0.000 3.276 18 I HA 0.140 4.678 4.170 0.613 0.000 0.306 18 I C 0.769 177.040 176.117 0.255 0.000 1.060 18 I CA -1.003 60.459 61.300 0.271 0.000 1.133 18 I CB 0.107 38.225 38.000 0.198 0.000 1.473 18 I HN -0.614 7.518 8.210 0.047 0.106 0.649 19 G N 0.670 109.676 108.800 0.343 0.000 2.130 19 G HA2 -0.222 3.955 3.960 0.362 0.000 0.222 19 G HA3 -0.222 3.915 3.960 0.296 0.000 0.222 19 G C -0.301 174.847 174.900 0.414 0.000 1.694 19 G CA 0.357 45.672 45.100 0.358 0.000 1.432 19 G HN -0.215 8.501 8.290 0.337 -0.224 0.476 20 F N 3.142 123.226 119.950 0.224 0.000 2.243 20 F HA 0.096 4.708 4.527 0.141 0.000 0.287 20 F C 0.910 176.837 175.800 0.213 0.000 1.067 20 F CA 1.841 59.946 58.000 0.176 0.000 1.304 20 F CB 1.237 40.308 39.000 0.120 0.000 1.087 20 F HN 0.192 8.789 8.300 0.495 0.000 0.513 21 Y N -1.320 119.120 120.300 0.233 0.000 2.446 21 Y HA -0.379 4.241 4.550 0.116 0.000 0.287 21 Y C 0.696 176.587 175.900 -0.015 0.000 1.159 21 Y CA 1.812 59.981 58.100 0.115 0.000 1.297 21 Y CB -0.523 38.025 38.460 0.147 0.000 0.974 21 Y HN 0.273 8.930 8.280 0.628 0.000 0.557 22 E N 0.883 121.127 120.200 0.074 0.000 2.017 22 E HA -0.475 3.494 4.350 -0.636 0.000 0.193 22 E C 1.684 178.062 176.600 -0.370 0.000 0.997 22 E CA 2.302 58.533 56.400 -0.281 0.000 0.804 22 E CB -0.689 29.035 29.700 0.040 0.000 0.757 22 E HN -0.335 8.320 8.360 0.467 -0.015 0.448 23 A N -1.021 121.699 122.820 -0.167 0.000 1.954 23 A HA -0.375 3.896 4.320 -0.082 0.000 0.222 23 A C 2.174 179.594 177.584 -0.274 0.000 1.199 23 A CA 3.185 55.115 52.037 -0.177 0.000 0.657 23 A CB -1.037 17.823 19.000 -0.233 0.000 0.823 23 A HN -0.168 7.949 8.150 -0.055 0.000 0.463 24 Q N -3.985 115.624 119.800 -0.318 0.000 2.408 24 Q HA -0.100 4.093 4.340 -0.245 0.000 0.205 24 Q C 0.797 176.495 176.000 -0.503 0.000 0.919 24 Q CA 1.937 57.553 55.803 -0.312 0.000 0.932 24 Q CB 0.025 28.641 28.738 -0.203 0.000 1.058 24 Q HN -0.212 7.865 8.270 -0.305 0.009 0.517 25 V N 0.046 119.468 119.914 -0.820 0.000 2.581 25 V HA -0.167 3.213 4.120 -1.233 0.000 0.240 25 V C 0.836 175.893 176.094 -1.728 0.000 1.054 25 V CA 3.482 64.910 62.300 -1.452 0.000 1.076 25 V CB 1.121 31.843 31.823 -1.835 0.000 0.748 25 V HN 0.167 7.681 8.190 -0.759 0.220 0.474 26 L N -0.563 120.029 121.223 -1.052 0.000 2.027 26 L HA -0.288 3.727 4.340 -0.542 0.000 0.206 26 L C 1.570 178.230 176.870 -0.350 0.000 1.074 26 L CA 3.384 57.854 54.840 -0.618 0.000 0.745 26 L CB -1.268 40.487 42.059 -0.507 0.000 0.898 26 L HN 0.832 8.401 8.230 -0.852 0.151 0.433 27 K N -0.901 119.302 120.400 -0.329 0.000 2.360 27 K HA -0.277 3.956 4.320 -0.145 0.000 0.201 27 K C 1.793 178.296 176.600 -0.162 0.000 1.046 27 K CA 3.056 59.228 56.287 -0.192 0.000 0.945 27 K CB -0.216 32.175 32.500 -0.182 0.000 0.750 27 K HN -0.767 7.257 8.250 -0.377 0.000 0.464 28 L N -2.361 118.687 121.223 -0.291 0.000 2.130 28 L HA -0.132 4.112 4.340 -0.159 0.000 0.200 28 L C 1.280 178.021 176.870 -0.215 0.000 1.075 28 L CA 3.211 57.909 54.840 -0.237 0.000 0.768 28 L CB 0.260 42.143 42.059 -0.293 0.000 0.933 28 L HN -0.688 7.100 8.230 -0.459 0.167 0.451 29 F N -0.916 118.766 119.950 -0.448 0.000 2.154 29 F HA -0.441 2.971 4.527 -1.859 0.000 0.301 29 F C 2.576 178.108 175.800 -0.448 0.000 1.087 29 F CA 2.268 59.833 58.000 -0.724 0.000 1.274 29 F CB -1.416 37.499 39.000 -0.142 0.000 1.009 29 F HN 0.854 8.659 8.300 -0.601 0.135 0.485 30 Y N -1.655 118.597 120.300 -0.080 0.000 2.373 30 Y HA -0.215 4.476 4.550 0.002 -0.139 0.293 30 Y C 1.301 177.144 175.900 -0.096 0.000 1.129 30 Y CA 3.099 61.166 58.100 -0.056 0.000 1.226 30 Y CB 0.224 38.648 38.460 -0.060 0.000 1.000 30 Y HN 0.087 8.447 8.280 0.155 0.013 0.549 31 A N -2.408 120.404 122.820 -0.015 0.000 1.935 31 A HA -0.145 4.179 4.320 0.006 0.000 0.214 31 A C 1.407 178.923 177.584 -0.113 0.000 1.178 31 A CA 2.057 54.067 52.037 -0.046 0.000 0.640 31 A CB -0.339 18.628 19.000 -0.055 0.000 0.825 31 A HN -0.094 7.852 8.150 -0.045 0.177 0.447 32 E N -1.543 118.503 120.200 -0.257 0.000 2.057 32 E HA -0.070 4.223 4.350 -0.095 0.000 0.190 32 E C -0.054 176.486 176.600 -0.099 0.000 0.969 32 E CA 1.021 57.273 56.400 -0.247 0.000 0.812 32 E CB 1.306 30.708 29.700 -0.496 0.000 0.777 32 E HN 0.308 8.339 8.360 -0.358 0.114 0.455 33 Y N -0.538 119.740 120.300 -0.037 0.000 2.535 33 Y HA 0.350 4.835 4.550 -0.108 0.000 0.349 33 Y C -2.034 173.731 175.900 -0.223 0.000 0.992 33 Y CA -4.762 53.266 58.100 -0.121 0.000 1.248 33 Y CB -1.567 36.808 38.460 -0.142 0.000 1.124 33 Y HN 0.000 7.598 8.280 -0.938 0.119 0.520 34 P HA 0.077 4.306 4.420 -0.319 0.000 0.274 34 P C -0.247 176.889 177.300 -0.274 0.000 1.246 34 P CA -0.513 62.459 63.100 -0.214 0.000 0.795 34 P CB 0.885 32.520 31.700 -0.108 0.000 1.006 35 S N -1.924 113.575 115.700 -0.335 0.000 3.388 35 S HA -0.305 4.042 4.470 -0.205 0.000 0.569 35 S C 1.511 175.892 174.600 -0.366 0.000 0.676 35 S CA 1.123 59.159 58.200 -0.273 0.000 1.373 35 S CB -0.010 63.087 63.200 -0.172 0.000 1.106 35 S HN 0.341 8.447 8.310 -0.339 0.000 0.833 36 T N 7.136 121.471 114.554 -0.365 0.000 2.751 36 T HA -0.559 3.661 4.350 -0.217 0.000 0.268 36 T C 1.317 175.645 174.700 -0.620 0.000 1.045 36 T CA 5.323 67.251 62.100 -0.286 0.000 1.142 36 T CB 0.100 69.037 68.868 0.115 0.000 0.851 36 T HN 0.411 8.498 8.240 -0.254 0.000 0.474 37 R N 0.918 120.849 120.500 -0.949 0.000 2.082 37 R HA -0.342 3.285 4.340 -1.188 0.000 0.234 37 R C 1.728 177.819 176.300 -0.348 0.000 1.136 37 R CA 3.277 58.877 56.100 -0.833 0.000 0.935 37 R CB -0.374 29.652 30.300 -0.457 0.000 0.842 37 R HN 0.194 8.009 8.270 -0.714 0.027 0.430 38 K N -1.662 118.585 120.400 -0.256 0.000 2.288 38 K HA -0.233 3.998 4.320 -0.148 0.000 0.201 38 K C 2.443 178.941 176.600 -0.171 0.000 1.048 38 K CA 2.698 58.883 56.287 -0.170 0.000 0.956 38 K CB -0.374 32.047 32.500 -0.132 0.000 0.746 38 K HN -0.490 7.601 8.250 -0.266 0.000 0.461 39 L N -0.063 121.057 121.223 -0.171 0.000 2.072 39 L HA -0.266 4.072 4.340 -0.004 0.000 0.205 39 L C 1.000 177.790 176.870 -0.134 0.000 1.079 39 L CA 3.116 57.910 54.840 -0.076 0.000 0.752 39 L CB 0.000 42.025 42.059 -0.057 0.000 0.906 39 L HN 0.249 8.212 8.230 -0.231 0.129 0.436 40 A N -2.875 119.877 122.820 -0.114 0.000 2.121 40 A HA -0.342 3.955 4.320 -0.038 0.000 0.218 40 A C 1.603 179.121 177.584 -0.110 0.000 1.154 40 A CA 2.529 54.527 52.037 -0.065 0.000 0.679 40 A CB -0.801 18.210 19.000 0.018 0.000 0.795 40 A HN 0.487 8.433 8.150 -0.157 0.110 0.458 41 Q N -2.823 116.889 119.800 -0.147 0.000 2.119 41 Q HA -0.272 4.009 4.340 -0.098 0.000 0.201 41 Q C 2.092 177.975 176.000 -0.194 0.000 0.972 41 Q CA 2.793 58.512 55.803 -0.141 0.000 0.847 41 Q CB -0.033 28.622 28.738 -0.138 0.000 0.903 41 Q HN -0.330 7.678 8.270 -0.161 0.165 0.433 42 R N -2.624 117.685 120.500 -0.318 0.000 2.140 42 R HA -0.156 4.005 4.340 -0.298 0.000 0.213 42 R C 1.419 177.502 176.300 -0.362 0.000 1.059 42 R CA 2.296 58.147 56.100 -0.414 0.000 1.000 42 R CB 0.647 30.474 30.300 -0.789 0.000 0.910 42 R HN -0.659 7.384 8.270 -0.356 0.013 0.455 43 L N -2.301 118.704 121.223 -0.363 0.000 2.627 43 L HA 0.197 4.587 4.340 -0.240 -0.194 0.233 43 L C -0.276 176.538 176.870 -0.094 0.000 1.144 43 L CA -0.002 54.693 54.840 -0.242 0.000 0.892 43 L CB -0.327 41.584 42.059 -0.248 0.000 1.039 43 L HN -0.679 7.325 8.230 -0.377 0.000 0.442 44 G N -0.980 107.765 108.800 -0.092 0.000 2.274 44 G HA2 -0.377 3.557 3.960 -0.045 0.000 0.251 44 G HA3 -0.377 3.567 3.960 -0.027 0.000 0.251 44 G C -1.468 173.427 174.900 -0.008 0.000 0.836 44 G CA 1.005 46.081 45.100 -0.040 0.000 1.246 44 G HN -0.390 7.727 8.290 -0.136 0.092 0.355 45 V N -1.949 117.965 119.914 -0.000 0.000 3.230 45 V HA 0.342 4.480 4.120 0.030 0.000 0.302 45 V C -1.167 174.955 176.094 0.046 0.000 1.421 45 V CA -2.377 59.941 62.300 0.030 0.000 1.065 45 V CB 2.775 34.625 31.823 0.045 0.000 1.097 45 V HN -0.452 7.730 8.190 -0.014 0.000 0.460 46 S N 2.270 118.003 115.700 0.056 0.000 2.767 46 S HA 0.203 4.709 4.470 0.059 0.000 0.253 46 S C 0.389 175.059 174.600 0.117 0.000 1.082 46 S CA -0.833 57.404 58.200 0.062 0.000 1.148 46 S CB -0.889 62.329 63.200 0.031 0.000 0.808 46 S HN 0.223 8.563 8.310 0.051 0.000 0.466 47 H N 2.284 121.359 119.070 0.009 0.000 1.452 47 H HA -0.554 4.014 4.556 0.021 0.000 0.090 47 H C 0.981 176.330 175.328 0.034 0.000 0.710 47 H CA 3.061 59.121 56.048 0.019 0.000 1.901 47 H CB -1.270 28.498 29.762 0.009 0.000 2.257 47 H HN -0.599 7.664 8.280 0.153 0.109 0.961 48 T N 1.858 116.189 114.554 -0.370 0.000 2.684 48 T HA -0.564 3.532 4.350 -0.423 0.000 0.267 48 T C 1.096 175.766 174.700 -0.051 0.000 1.032 48 T CA 3.591 65.497 62.100 -0.324 0.000 1.155 48 T CB -0.314 68.379 68.868 -0.291 0.000 0.857 48 T HN -0.027 7.887 8.240 -0.544 0.000 0.457 49 A N 0.955 123.773 122.820 -0.004 0.000 1.877 49 A HA -0.248 4.083 4.320 0.018 0.000 0.216 49 A C 1.925 179.545 177.584 0.060 0.000 1.186 49 A CA 3.037 55.092 52.037 0.029 0.000 0.620 49 A CB -0.947 18.073 19.000 0.034 0.000 0.822 49 A HN -0.521 7.522 8.150 -0.010 0.101 0.443 50 I N -0.184 120.445 120.570 0.098 0.000 2.163 50 I HA -0.499 3.721 4.170 0.083 0.000 0.243 50 I C 1.282 177.469 176.117 0.117 0.000 1.085 50 I CA 1.757 63.126 61.300 0.115 0.000 1.347 50 I CB -0.893 37.200 38.000 0.154 0.000 1.044 50 I HN -0.422 7.779 8.210 0.112 0.077 0.408 51 A N -0.040 122.885 122.820 0.175 0.000 1.835 51 A HA -0.455 3.986 4.320 0.203 0.000 0.215 51 A C 1.862 179.486 177.584 0.068 0.000 1.199 51 A CA 3.330 55.467 52.037 0.165 0.000 0.615 51 A CB -0.662 18.466 19.000 0.214 0.000 0.838 51 A HN 0.220 8.504 8.150 0.222 0.000 0.444 52 N N -1.786 116.944 118.700 0.051 0.000 2.069 52 N HA -0.403 4.361 4.740 0.041 0.000 0.196 52 N C 2.404 177.948 175.510 0.057 0.000 1.024 52 N CA 3.479 56.554 53.050 0.043 0.000 0.869 52 N CB -0.073 38.433 38.487 0.032 0.000 1.035 52 N HN -0.050 8.358 8.380 0.047 0.000 0.434 53 K N -2.370 118.050 120.400 0.034 0.000 1.987 53 K HA -0.309 4.078 4.320 0.113 0.000 0.216 53 K C 2.382 178.911 176.600 -0.117 0.000 1.051 53 K CA 3.030 59.322 56.287 0.009 0.000 0.942 53 K CB -0.033 32.430 32.500 -0.061 0.000 0.722 53 K HN -0.335 7.932 8.250 0.033 0.003 0.444 54 L N -6.314 114.735 121.223 -0.290 0.000 2.591 54 L HA 0.222 3.961 4.340 -1.001 0.000 0.228 54 L C 1.096 177.939 176.870 -0.046 0.000 1.133 54 L CA 1.331 55.916 54.840 -0.425 0.000 0.880 54 L CB -0.265 41.533 42.059 -0.434 0.000 1.033 54 L HN -0.595 7.525 8.230 -0.182 0.000 0.450 55 K N 1.459 121.865 120.400 0.009 0.000 2.057 55 K HA -0.326 3.960 4.320 -0.058 0.000 0.207 55 K C 2.631 179.268 176.600 0.062 0.000 1.049 55 K CA 3.082 59.374 56.287 0.008 0.000 0.931 55 K CB -0.313 32.202 32.500 0.026 0.000 0.714 55 K HN 0.623 8.607 8.250 0.013 0.273 0.440 56 Q N -3.004 116.885 119.800 0.148 0.000 2.435 56 Q HA -0.152 4.213 4.340 0.041 0.000 0.207 56 Q C 1.123 177.181 176.000 0.097 0.000 0.956 56 Q CA 2.063 57.929 55.803 0.105 0.000 0.917 56 Q CB -0.462 28.333 28.738 0.095 0.000 0.997 56 Q HN -0.597 7.787 8.270 0.190 0.000 0.497 57 Y N -2.420 117.832 120.300 -0.080 0.000 2.509 57 Y HA -0.157 4.338 4.550 -0.092 0.000 0.293 57 Y C 0.209 176.039 175.900 -0.117 0.000 1.133 57 Y CA 0.155 58.193 58.100 -0.103 0.000 1.283 57 Y CB 0.182 38.568 38.460 -0.124 0.000 1.001 57 Y HN -0.485 7.919 8.280 0.538 0.198 0.555 58 G N -3.544 105.277 108.800 0.035 0.000 2.145 58 G HA2 -0.327 3.607 3.960 -0.043 0.000 0.145 58 G HA3 -0.327 3.606 3.960 -0.045 0.000 0.145 58 G C -0.996 173.846 174.900 -0.096 0.000 1.017 58 G CA -0.051 45.025 45.100 -0.040 0.000 0.682 58 G HN -0.663 7.618 8.290 0.057 0.043 0.504 59 I N -1.953 118.529 120.570 -0.146 0.000 4.371 59 I HA 0.255 4.241 4.170 -0.307 0.000 0.216 59 I C 0.452 176.304 176.117 -0.443 0.000 0.978 59 I CA -2.078 59.019 61.300 -0.338 0.000 1.572 59 I CB 1.185 38.942 38.000 -0.406 0.000 1.275 59 I HN -0.849 7.307 8.210 -0.090 0.000 0.399 60 G N -0.112 108.145 108.800 -0.905 0.000 4.862 60 G HA2 -0.553 2.972 3.960 -0.726 0.000 0.344 60 G HA3 -0.553 3.271 3.960 -0.227 0.000 0.344 60 G C -0.604 174.145 174.900 -0.252 0.000 1.365 60 G CA 1.810 46.559 45.100 -0.585 0.000 1.066 60 G HN 0.063 7.490 8.290 -1.437 0.000 0.808 61 K N 0.000 120.328 120.400 -0.121 0.000 2.780 61 K HA 0.000 4.339 4.320 0.032 0.000 0.191 61 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 61 K CB 0.000 32.507 32.500 0.011 0.000 1.064 61 K HN 0.000 8.156 8.250 -0.125 0.019 0.543