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 1kik_1_A DATA FIRST_RESID 64 DATA SEQUENCE NLVIALHSYE PSHDGDLGFE KGEQLRILEQ SGEWWKAQSL TTGQEGFIPF DATA SEQUENCE NFVAKAN 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 64 N HA 0.000 4.711 4.740 -0.048 0.000 0.220 64 N C 0.000 175.491 175.510 -0.032 0.000 1.280 64 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 64 N CB 0.000 38.434 38.487 -0.088 0.000 1.341 65 L N 1.465 122.677 121.223 -0.018 0.000 2.371 65 L HA 0.143 4.612 4.340 -0.014 -0.137 0.272 65 L C -1.228 175.643 176.870 0.002 0.000 1.124 65 L CA -0.420 54.413 54.840 -0.010 0.000 0.816 65 L CB 0.956 43.008 42.059 -0.011 0.000 1.129 65 L HN -0.607 7.612 8.230 -0.018 0.000 0.448 66 V N 1.861 121.776 119.914 0.003 0.000 3.182 66 V HA 0.809 4.938 4.120 0.015 0.000 0.311 66 V C -1.694 174.391 176.094 -0.016 0.000 1.221 66 V CA -3.153 59.152 62.300 0.009 0.000 1.060 66 V CB 3.538 35.386 31.823 0.043 0.000 1.164 66 V HN -0.008 8.177 8.190 -0.009 0.000 0.466 67 I N -1.034 119.525 120.570 -0.019 0.000 2.610 67 I HA 0.494 4.870 4.170 -0.013 -0.214 0.289 67 I C -1.235 174.875 176.117 -0.011 0.000 1.163 67 I CA -1.533 59.757 61.300 -0.016 0.000 1.044 67 I CB 4.403 42.394 38.000 -0.015 0.000 1.251 67 I HN 0.374 8.532 8.210 -0.015 0.043 0.424 68 A N 7.462 130.311 122.820 0.048 0.000 2.466 68 A HA 0.322 4.913 4.320 0.133 -0.191 0.238 68 A C -0.245 177.312 177.584 -0.045 0.000 1.074 68 A CA 0.031 52.145 52.037 0.127 0.000 0.774 68 A CB 0.995 20.268 19.000 0.456 0.000 1.015 68 A HN 0.785 8.974 8.150 0.064 0.000 0.498 69 L N -0.602 120.480 121.223 -0.235 0.000 2.959 69 L HA 0.167 4.304 4.340 -0.337 0.000 0.259 69 L C -1.065 175.299 176.870 -0.844 0.000 1.185 69 L CA -0.091 54.400 54.840 -0.581 0.000 0.998 69 L CB 0.172 41.767 42.059 -0.774 0.000 1.337 69 L HN 0.437 8.594 8.230 -0.123 0.000 0.555 70 H N -4.208 114.602 119.070 -0.432 0.000 3.121 70 H HA 0.089 4.498 4.556 -0.245 0.000 0.337 70 H C -1.434 173.708 175.328 -0.310 0.000 1.198 70 H CA -2.440 53.343 56.048 -0.442 0.000 1.274 70 H CB 1.828 31.184 29.762 -0.675 0.000 1.954 70 H HN -0.600 7.526 8.280 -0.152 0.063 0.531 71 S N 1.446 117.168 115.700 0.038 0.000 2.546 71 S HA -0.186 4.390 4.470 0.069 -0.065 0.290 71 S C -1.046 173.672 174.600 0.197 0.000 1.262 71 S CA 1.158 59.405 58.200 0.080 0.000 1.083 71 S CB 0.024 63.258 63.200 0.058 0.000 0.859 71 S HN 0.272 8.603 8.310 0.036 0.000 0.495 72 Y N 6.934 127.186 120.300 -0.081 0.000 2.387 72 Y HA 0.044 4.673 4.550 0.131 0.000 0.330 72 Y C -1.717 174.079 175.900 -0.173 0.000 1.133 72 Y CA -0.550 57.452 58.100 -0.163 0.000 1.152 72 Y CB 2.254 40.128 38.460 -0.977 0.000 1.215 72 Y HN -0.035 8.256 8.280 0.019 0.000 0.466 73 E N 5.677 125.401 120.200 -0.793 0.000 2.580 73 E HA 0.297 4.390 4.350 -0.427 0.000 0.248 73 E C -2.204 173.906 176.600 -0.818 0.000 1.018 73 E CA -3.772 52.271 56.400 -0.596 0.000 0.775 73 E CB 1.221 30.759 29.700 -0.270 0.000 1.378 73 E HN 0.056 7.828 8.360 -0.980 0.000 0.401 74 P HA -0.151 4.037 4.420 -0.386 0.000 0.259 74 P C -1.332 175.855 177.300 -0.188 0.000 1.155 74 P CA 0.738 63.607 63.100 -0.385 0.000 0.759 74 P CB 0.505 32.149 31.700 -0.092 0.000 0.753 75 S N 1.502 117.170 115.700 -0.053 0.000 2.830 75 S HA 0.084 4.543 4.470 -0.018 0.000 0.249 75 S C -0.198 174.462 174.600 0.100 0.000 1.084 75 S CA 0.480 58.699 58.200 0.032 0.000 0.852 75 S CB 1.822 65.074 63.200 0.087 0.000 0.802 75 S HN 0.554 8.881 8.310 0.029 0.000 0.481 76 H N 2.489 121.486 119.070 -0.122 0.000 2.607 76 H HA 0.144 4.582 4.556 -0.196 0.000 0.367 76 H C -1.117 174.080 175.328 -0.218 0.000 1.181 76 H CA 0.271 56.170 56.048 -0.249 0.000 1.402 76 H CB 1.053 30.473 29.762 -0.571 0.000 1.474 76 H HN -0.295 8.088 8.280 0.172 0.000 0.596 77 D N -0.613 119.674 120.400 -0.188 0.000 2.414 77 D HA -0.143 4.424 4.640 -0.120 0.000 0.242 77 D C 0.419 176.599 176.300 -0.201 0.000 1.129 77 D CA 1.404 55.299 54.000 -0.174 0.000 0.885 77 D CB 0.731 41.411 40.800 -0.200 0.000 1.198 77 D HN 0.017 8.209 8.370 -0.297 0.000 0.437 78 G N 4.173 112.893 108.800 -0.134 0.000 2.273 78 G HA2 -0.400 3.526 3.960 -0.057 0.000 0.280 78 G HA3 -0.400 3.408 3.960 -0.253 0.000 0.280 78 G C -1.051 173.836 174.900 -0.021 0.000 1.047 78 G CA 0.455 45.477 45.100 -0.129 0.000 0.869 78 G HN 0.342 8.577 8.290 -0.092 0.000 0.502 79 D N -1.515 118.938 120.400 0.087 0.000 2.272 79 D HA 0.185 5.255 4.640 0.422 -0.176 0.247 79 D C -1.514 174.989 176.300 0.339 0.000 0.990 79 D CA 0.116 54.291 54.000 0.290 0.000 0.931 79 D CB 2.570 43.545 40.800 0.292 0.000 1.195 79 D HN -0.683 7.713 8.370 0.043 0.000 0.477 80 L N 1.474 122.999 121.223 0.504 0.000 2.313 80 L HA 0.372 4.917 4.340 0.341 0.000 0.283 80 L C -1.598 175.697 176.870 0.708 0.000 1.013 80 L CA -1.101 54.026 54.840 0.478 0.000 0.816 80 L CB 2.838 45.140 42.059 0.404 0.000 1.236 80 L HN 0.860 9.368 8.230 0.633 0.102 0.419 81 G N 3.136 112.223 108.800 0.478 0.000 2.377 81 G HA2 0.222 4.439 3.960 0.427 0.000 0.299 81 G HA3 0.222 4.272 3.960 0.149 0.000 0.299 81 G C -1.852 173.371 174.900 0.539 0.000 1.150 81 G CA -0.582 44.753 45.100 0.391 0.000 0.847 81 G HN 0.020 8.508 8.290 0.330 0.000 0.501 82 F N -1.690 118.475 119.950 0.358 0.000 2.726 82 F HA 0.423 5.062 4.527 0.187 0.000 0.324 82 F C -2.386 173.557 175.800 0.238 0.000 1.140 82 F CA -2.891 55.262 58.000 0.255 0.000 0.964 82 F CB 1.157 40.300 39.000 0.238 0.000 1.399 82 F HN -0.446 7.743 8.300 -0.185 0.000 0.491 83 E N -0.880 119.517 120.200 0.327 0.000 2.259 83 E HA 0.275 4.696 4.350 0.119 0.000 0.257 83 E C -0.490 176.227 176.600 0.196 0.000 0.998 83 E CA -1.958 54.552 56.400 0.182 0.000 0.866 83 E CB 3.502 33.280 29.700 0.131 0.000 1.220 83 E HN 0.244 8.840 8.360 0.393 0.000 0.415 84 K N 1.284 121.743 120.400 0.098 0.000 2.379 84 K HA -0.438 3.912 4.320 0.050 0.000 0.284 84 K C 0.684 177.309 176.600 0.041 0.000 1.044 84 K CA 1.480 57.793 56.287 0.045 0.000 0.974 84 K CB -0.671 31.821 32.500 -0.013 0.000 0.962 84 K HN 0.433 8.726 8.250 0.072 0.000 0.474 85 G N 6.385 115.202 108.800 0.027 0.000 2.225 85 G HA2 -0.458 3.568 3.960 -0.012 0.000 0.254 85 G HA3 -0.458 3.505 3.960 0.006 0.000 0.254 85 G C -0.205 174.726 174.900 0.051 0.000 0.988 85 G CA -0.090 45.020 45.100 0.016 0.000 0.625 85 G HN 0.642 8.790 8.290 0.017 0.152 0.527 86 E N 1.646 121.912 120.200 0.110 0.000 2.468 86 E HA -0.155 4.251 4.350 0.094 0.000 0.263 86 E C -0.693 175.952 176.600 0.074 0.000 1.192 86 E CA 0.442 56.917 56.400 0.125 0.000 1.016 86 E CB 0.817 30.658 29.700 0.235 0.000 0.980 86 E HN -0.526 7.704 8.360 0.143 0.217 0.467 87 Q N -1.918 117.910 119.800 0.047 0.000 2.377 87 Q HA 0.599 5.089 4.340 -0.015 -0.159 0.271 87 Q C -0.978 175.008 176.000 -0.024 0.000 1.077 87 Q CA -0.981 54.824 55.803 0.002 0.000 0.820 87 Q CB 3.284 32.027 28.738 0.008 0.000 1.347 87 Q HN 0.383 8.692 8.270 0.065 0.000 0.444 88 L N -1.377 119.808 121.223 -0.064 0.000 2.505 88 L HA 0.389 4.805 4.340 -0.039 -0.099 0.266 88 L C -1.579 175.263 176.870 -0.047 0.000 0.954 88 L CA -0.341 54.453 54.840 -0.076 0.000 0.852 88 L CB 3.335 45.280 42.059 -0.191 0.000 1.282 88 L HN -0.187 8.006 8.230 -0.060 0.000 0.403 89 R N 4.233 124.718 120.500 -0.025 0.000 2.309 89 R HA 0.110 4.437 4.340 -0.022 0.000 0.331 89 R C -0.257 176.026 176.300 -0.028 0.000 1.116 89 R CA -0.828 55.259 56.100 -0.021 0.000 0.970 89 R CB 0.295 30.588 30.300 -0.012 0.000 1.024 89 R HN 0.982 9.140 8.270 -0.015 0.103 0.472 90 I N 8.510 129.059 120.570 -0.035 0.000 2.769 90 I HA -0.314 3.959 4.170 -0.032 -0.123 0.285 90 I C 0.326 176.392 176.117 -0.085 0.000 1.173 90 I CA 0.708 61.975 61.300 -0.055 0.000 1.389 90 I CB -2.331 35.621 38.000 -0.080 0.000 1.404 90 I HN 0.066 8.259 8.210 -0.029 0.000 0.544 91 L N 6.697 127.878 121.223 -0.071 0.000 2.068 91 L HA -0.031 4.276 4.340 -0.055 0.000 0.204 91 L C 0.416 177.219 176.870 -0.111 0.000 1.076 91 L CA 1.876 56.677 54.840 -0.065 0.000 0.753 91 L CB 0.629 42.675 42.059 -0.022 0.000 0.910 91 L HN 0.846 8.934 8.230 -0.052 0.111 0.439 92 E N -2.750 117.355 120.200 -0.157 0.000 2.308 92 E HA 0.233 4.445 4.350 -0.230 0.000 0.275 92 E C -2.009 174.362 176.600 -0.382 0.000 0.890 92 E CA -0.555 55.710 56.400 -0.224 0.000 0.754 92 E CB 3.255 32.868 29.700 -0.145 0.000 1.207 92 E HN -0.309 7.853 8.360 -0.142 0.113 0.426 93 Q N 0.802 120.223 119.800 -0.632 0.000 2.182 93 Q HA 0.161 3.548 4.340 -1.588 0.000 0.305 93 Q C -1.553 173.938 176.000 -0.848 0.000 0.880 93 Q CA -0.572 54.337 55.803 -1.490 0.000 1.131 93 Q CB 0.637 27.987 28.738 -2.313 0.000 1.237 93 Q HN 0.318 8.288 8.270 -0.500 0.000 0.447 94 S N 0.171 115.704 115.700 -0.278 0.000 2.438 94 S HA 0.160 4.615 4.470 -0.024 0.000 0.293 94 S C -0.079 174.590 174.600 0.115 0.000 1.141 94 S CA -0.418 57.758 58.200 -0.040 0.000 1.080 94 S CB 0.398 63.575 63.200 -0.037 0.000 0.978 94 S HN -0.475 7.612 8.310 -0.259 0.067 0.479 95 G N 6.003 114.891 108.800 0.146 0.000 2.690 95 G HA2 -0.240 3.722 3.960 0.003 0.000 0.686 95 G HA3 -0.240 3.793 3.960 0.122 0.000 0.686 95 G C -1.329 173.526 174.900 -0.076 0.000 1.277 95 G CA -0.747 44.398 45.100 0.074 0.000 0.799 95 G HN -0.032 8.344 8.290 0.144 0.000 0.613 96 E N -1.709 118.236 120.200 -0.426 0.000 2.284 96 E HA -0.266 2.440 4.350 -2.740 0.000 0.200 96 E C -0.543 175.621 176.600 -0.727 0.000 1.008 96 E CA 1.772 57.459 56.400 -1.187 0.000 0.829 96 E CB 0.289 29.549 29.700 -0.733 0.000 0.744 96 E HN 0.188 8.395 8.360 -0.255 0.000 0.491 97 W N -2.872 118.346 121.300 -0.137 0.000 2.296 97 W HA 0.192 4.966 4.660 -0.010 -0.120 0.316 97 W C -0.774 175.761 176.519 0.027 0.000 1.022 97 W CA -1.619 55.736 57.345 0.016 0.000 1.324 97 W CB 0.973 30.563 29.460 0.217 0.000 1.227 97 W HN -0.698 7.553 8.180 0.213 0.057 0.409 98 W N 5.105 126.366 121.300 -0.066 0.000 2.365 98 W HA 0.107 4.688 4.660 -0.240 -0.065 0.316 98 W C -0.478 175.833 176.519 -0.346 0.000 1.164 98 W CA -3.009 54.218 57.345 -0.196 0.000 1.204 98 W CB 1.025 30.439 29.460 -0.077 0.000 1.213 98 W HN 0.724 8.991 8.180 0.146 0.000 0.539 99 K N 3.991 124.228 120.400 -0.271 0.000 2.284 99 K HA 0.284 4.579 4.320 -0.267 -0.135 0.287 99 K C -1.616 174.955 176.600 -0.049 0.000 1.081 99 K CA -1.709 54.424 56.287 -0.257 0.000 0.910 99 K CB 0.485 32.836 32.500 -0.248 0.000 1.088 99 K HN 1.057 9.041 8.250 -0.262 0.109 0.478 100 A N 5.883 128.713 122.820 0.017 0.000 2.350 100 A HA 0.443 4.950 4.320 -0.013 -0.195 0.324 100 A C -2.722 174.878 177.584 0.027 0.000 1.118 100 A CA -1.924 50.113 52.037 -0.001 0.000 0.783 100 A CB 3.645 22.606 19.000 -0.066 0.000 1.236 100 A HN 0.557 8.745 8.150 0.062 0.000 0.457 101 Q N 3.517 123.325 119.800 0.013 0.000 2.372 101 Q HA 0.279 4.654 4.340 0.059 0.000 0.259 101 Q C -0.020 175.993 176.000 0.023 0.000 0.993 101 Q CA -1.740 54.082 55.803 0.033 0.000 0.854 101 Q CB 2.299 31.054 28.738 0.029 0.000 1.231 101 Q HN 0.894 9.007 8.270 -0.005 0.155 0.462 102 S N 6.408 122.134 115.700 0.042 0.000 2.564 102 S HA -0.176 4.448 4.470 0.022 -0.141 0.263 102 S C 0.957 175.578 174.600 0.036 0.000 1.378 102 S CA 3.281 61.507 58.200 0.044 0.000 0.996 102 S CB 0.635 63.886 63.200 0.085 0.000 0.881 102 S HN 0.063 8.412 8.310 0.066 0.000 0.555 103 L N 2.206 123.451 121.223 0.036 0.000 2.902 103 L HA 0.194 4.550 4.340 0.027 0.000 0.254 103 L C 0.883 177.774 176.870 0.035 0.000 1.115 103 L CA 1.860 56.717 54.840 0.029 0.000 0.947 103 L CB 1.271 43.341 42.059 0.019 0.000 1.369 103 L HN 0.622 8.878 8.230 0.042 0.000 0.538 104 T N 0.100 114.681 114.554 0.045 0.000 2.894 104 T HA -0.199 4.173 4.350 0.038 0.000 0.258 104 T C 1.069 175.798 174.700 0.048 0.000 1.043 104 T CA 3.520 65.647 62.100 0.046 0.000 1.141 104 T CB 0.138 69.039 68.868 0.055 0.000 0.873 104 T HN 0.245 8.517 8.240 0.053 0.000 0.449 105 T N -1.509 113.080 114.554 0.059 0.000 3.026 105 T HA 0.064 4.445 4.350 0.052 0.000 0.245 105 T C 0.884 175.618 174.700 0.056 0.000 1.004 105 T CA -0.217 61.919 62.100 0.060 0.000 1.069 105 T CB 1.249 70.163 68.868 0.076 0.000 1.005 105 T HN -0.348 7.932 8.240 0.067 0.000 0.472 106 G N 1.491 110.327 108.800 0.059 0.000 2.179 106 G HA2 -0.305 3.900 3.960 0.049 0.000 0.260 106 G HA3 -0.305 3.683 3.960 0.046 0.000 0.260 106 G C 0.158 175.098 174.900 0.066 0.000 0.977 106 G CA 0.102 45.234 45.100 0.054 0.000 0.641 106 G HN 0.043 8.371 8.290 0.064 0.000 0.533 107 Q N 0.910 120.759 119.800 0.082 0.000 2.262 107 Q HA -0.221 4.169 4.340 0.083 0.000 0.298 107 Q C -0.505 175.563 176.000 0.112 0.000 1.083 107 Q CA 1.331 57.192 55.803 0.096 0.000 0.962 107 Q CB 0.521 29.326 28.738 0.112 0.000 1.104 107 Q HN -0.299 7.944 8.270 0.084 0.077 0.376 108 E N 4.216 124.480 120.200 0.107 0.000 2.301 108 E HA 0.240 4.802 4.350 0.119 -0.140 0.275 108 E C -0.368 176.335 176.600 0.172 0.000 1.030 108 E CA -0.332 56.143 56.400 0.125 0.000 0.852 108 E CB 1.687 31.450 29.700 0.104 0.000 1.060 108 E HN 0.092 8.508 8.360 0.093 0.000 0.401 109 G N 0.473 109.411 108.800 0.230 0.000 2.322 109 G HA2 0.142 4.297 3.960 0.325 0.000 0.295 109 G HA3 0.142 4.346 3.960 0.308 -0.059 0.295 109 G C -2.850 172.332 174.900 0.470 0.000 1.369 109 G CA 0.006 45.305 45.100 0.331 0.000 0.821 109 G HN -0.252 8.160 8.290 0.204 0.000 0.536 110 F N -0.863 119.230 119.950 0.238 0.000 2.371 110 F HA 0.373 5.191 4.527 0.305 -0.108 0.329 110 F C -0.405 175.700 175.800 0.509 0.000 1.107 110 F CA -0.776 57.424 58.000 0.334 0.000 1.137 110 F CB 2.729 41.887 39.000 0.263 0.000 1.214 110 F HN -0.295 8.256 8.300 0.600 0.109 0.536 111 I N -6.348 114.572 120.570 0.582 0.000 2.752 111 I HA 0.635 5.130 4.170 0.540 0.000 0.295 111 I C -2.634 173.454 176.117 -0.050 0.000 1.219 111 I CA -3.695 57.829 61.300 0.373 0.000 1.030 111 I CB 3.692 41.752 38.000 0.100 0.000 1.259 111 I HN 0.945 9.298 8.210 0.406 0.100 0.423 112 P HA 0.014 3.421 4.420 -1.688 0.000 0.256 112 P C 0.512 177.493 177.300 -0.532 0.000 1.189 112 P CA -0.053 62.408 63.100 -1.065 0.000 0.808 112 P CB -1.135 29.816 31.700 -1.247 0.000 0.793 113 F N 3.064 122.482 119.950 -0.888 0.000 2.287 113 F HA -0.379 3.354 4.527 -1.323 0.000 0.301 113 F C -0.633 174.625 175.800 -0.903 0.000 1.069 113 F CA 2.006 59.254 58.000 -1.253 0.000 1.372 113 F CB -0.739 37.216 39.000 -1.741 0.000 1.056 113 F HN 0.446 8.488 8.300 -0.430 0.000 0.523 114 N N -3.230 114.857 118.700 -1.022 0.000 2.378 114 N HA -0.036 4.089 4.740 -1.026 0.000 0.243 114 N C -1.076 174.309 175.510 -0.208 0.000 1.137 114 N CA -0.464 52.071 53.050 -0.858 0.000 0.862 114 N CB -0.959 37.065 38.487 -0.773 0.000 1.116 114 N HN -0.136 7.888 8.380 -0.520 0.044 0.499 115 F N -0.614 119.108 119.950 -0.381 0.000 2.740 115 F HA 0.287 4.824 4.527 0.017 0.000 0.304 115 F C -1.539 174.332 175.800 0.118 0.000 1.098 115 F CA 0.036 57.980 58.000 -0.092 0.000 1.258 115 F CB 3.344 42.224 39.000 -0.201 0.000 1.061 115 F HN -0.077 7.930 8.300 -0.222 0.160 0.598 116 V N -8.580 111.355 119.914 0.035 0.000 2.815 116 V HA 0.637 4.902 4.120 0.017 -0.135 0.314 116 V C -1.705 174.347 176.094 -0.069 0.000 1.064 116 V CA -2.914 59.376 62.300 -0.017 0.000 0.952 116 V CB 2.905 34.698 31.823 -0.051 0.000 1.020 116 V HN -0.811 7.320 8.190 -0.098 0.000 0.439 117 A N 3.404 126.194 122.820 -0.050 0.000 2.449 117 A HA 0.339 4.638 4.320 -0.035 0.000 0.302 117 A C -0.494 177.080 177.584 -0.017 0.000 1.048 117 A CA -1.693 50.317 52.037 -0.045 0.000 0.708 117 A CB 3.365 22.318 19.000 -0.079 0.000 1.274 117 A HN 1.035 9.017 8.150 -0.044 0.141 0.410 118 K N 1.376 121.779 120.400 0.004 0.000 2.578 118 K HA -0.327 4.161 4.320 0.016 -0.159 0.279 118 K C 1.518 178.112 176.600 -0.010 0.000 0.983 118 K CA 0.379 56.670 56.287 0.006 0.000 1.078 118 K CB -0.590 31.915 32.500 0.008 0.000 0.852 118 K HN 0.413 8.671 8.250 0.014 0.000 0.490 119 A N 7.394 130.209 122.820 -0.008 0.000 2.863 119 A HA -0.072 4.238 4.320 -0.016 0.000 0.246 119 A C -0.896 176.680 177.584 -0.013 0.000 1.772 119 A CA 0.196 52.226 52.037 -0.012 0.000 1.456 119 A CB -1.316 17.679 19.000 -0.008 0.000 0.930 119 A HN 0.502 8.650 8.150 -0.003 0.000 0.630 120 N N 0.000 118.690 118.700 -0.016 0.000 0.000 120 N HA 0.000 4.732 4.740 -0.013 0.000 0.000 120 N CA 0.000 53.040 53.050 -0.016 0.000 0.000 120 N CB 0.000 38.478 38.487 -0.015 0.000 0.000 120 N HN 0.000 8.269 8.380 -0.019 0.099 0.000