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 2d9n_1_A DATA FIRST_RESID 56 DATA SEQUENCE GSSGSSGEKT VVCKHWLRGL CKKGDQCEFL HEYDMTKMPE CYFYSKFGEC DATA SEQUENCE SNKECPFLHI DPESKIKDCP WSGPSSG 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.000 56 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 56 G C 0.000 174.900 174.900 0.001 0.000 0.000 56 G CA 0.000 45.100 45.100 0.000 0.000 0.000 57 S N 1.686 117.386 115.700 0.000 0.000 2.438 57 S HA 0.351 4.822 4.470 0.001 0.000 0.293 57 S C -0.107 174.493 174.600 -0.000 0.000 1.141 57 S CA -0.543 57.657 58.200 0.000 0.000 1.080 57 S CB 1.045 64.245 63.200 -0.000 0.000 0.978 57 S HN -0.304 8.006 8.310 -0.001 0.000 0.479 58 S N 3.705 119.405 115.700 0.001 0.000 2.651 58 S HA 0.269 4.738 4.470 -0.001 0.000 0.246 58 S C 0.778 175.379 174.600 0.000 0.000 1.039 58 S CA -0.225 57.975 58.200 0.000 0.000 1.013 58 S CB 0.258 63.459 63.200 0.002 0.000 0.861 58 S HN 0.413 8.724 8.310 0.002 0.000 0.485 59 G N 1.472 110.272 108.800 -0.000 0.000 2.481 59 G HA2 0.022 3.983 3.960 0.002 0.000 0.251 59 G HA3 0.022 3.982 3.960 0.000 0.000 0.251 59 G C -1.110 173.787 174.900 -0.005 0.000 1.492 59 G CA -0.067 45.033 45.100 -0.000 0.000 1.060 59 G HN -0.253 7.965 8.290 -0.000 0.071 0.553 60 S N -2.327 113.368 115.700 -0.008 0.000 2.578 60 S HA 0.069 4.529 4.470 -0.017 0.000 0.285 60 S C 0.020 174.607 174.600 -0.021 0.000 1.126 60 S CA -0.594 57.597 58.200 -0.016 0.000 0.878 60 S CB 1.457 64.646 63.200 -0.018 0.000 1.091 60 S HN -0.333 7.974 8.310 -0.005 0.000 0.450 61 S N 1.857 117.539 115.700 -0.030 0.000 2.389 61 S HA -0.169 4.285 4.470 -0.028 0.000 0.231 61 S C 0.448 175.019 174.600 -0.049 0.000 1.052 61 S CA 1.806 59.983 58.200 -0.038 0.000 1.053 61 S CB 0.143 63.314 63.200 -0.049 0.000 0.886 61 S HN 0.484 8.776 8.310 -0.030 0.000 0.456 62 G N 0.431 109.193 108.800 -0.063 0.000 2.244 62 G HA2 -0.117 3.815 3.960 -0.046 0.000 0.236 62 G HA3 -0.117 3.792 3.960 -0.085 0.000 0.236 62 G C -1.682 173.130 174.900 -0.147 0.000 1.632 62 G CA -0.658 44.393 45.100 -0.081 0.000 1.231 62 G HN -0.355 7.891 8.290 -0.058 0.010 0.635 63 E N 1.991 122.127 120.200 -0.106 0.000 2.451 63 E HA -0.090 4.175 4.350 -0.142 0.000 0.256 63 E C 0.485 176.986 176.600 -0.165 0.000 1.294 63 E CA -0.471 55.855 56.400 -0.123 0.000 1.005 63 E CB 0.472 30.130 29.700 -0.070 0.000 0.990 63 E HN 0.169 8.489 8.360 -0.067 0.000 0.505 64 K N -1.374 118.940 120.400 -0.142 0.000 2.551 64 K HA -0.118 4.198 4.320 -0.211 -0.123 0.192 64 K C 1.811 178.418 176.600 0.011 0.000 1.027 64 K CA 0.873 57.095 56.287 -0.109 0.000 1.059 64 K CB -0.600 31.842 32.500 -0.096 0.000 0.831 64 K HN 0.372 8.550 8.250 -0.120 0.000 0.508 65 T N -0.405 114.153 114.554 0.006 0.000 2.718 65 T HA -0.385 3.978 4.350 0.022 0.000 0.266 65 T C -0.802 173.952 174.700 0.089 0.000 1.033 65 T CA 2.850 64.973 62.100 0.038 0.000 1.151 65 T CB -0.043 68.844 68.868 0.033 0.000 0.853 65 T HN -0.294 7.813 8.240 -0.028 0.117 0.466 66 V N -1.262 118.760 119.914 0.180 0.000 2.567 66 V HA 0.048 4.401 4.120 0.139 -0.150 0.289 66 V C -0.639 175.626 176.094 0.285 0.000 1.049 66 V CA -0.385 62.058 62.300 0.238 0.000 0.969 66 V CB 1.789 33.805 31.823 0.321 0.000 0.995 66 V HN -0.789 7.491 8.190 0.192 0.025 0.471 67 V N 6.439 126.440 119.914 0.146 0.000 2.488 67 V HA -0.097 4.283 4.120 0.175 -0.155 0.277 67 V C -0.136 176.039 176.094 0.135 0.000 1.046 67 V CA 0.669 63.053 62.300 0.141 0.000 0.986 67 V CB 0.708 32.567 31.823 0.060 0.000 0.989 67 V HN -0.083 8.158 8.190 0.086 0.000 0.475 68 C N 7.520 126.968 119.300 0.246 0.000 2.502 68 C HA -0.147 4.247 4.460 -0.111 0.000 0.404 68 C C 1.120 176.201 174.990 0.152 0.000 1.409 68 C CA 1.551 60.679 59.018 0.185 0.000 1.648 68 C CB 0.698 28.689 27.740 0.418 0.000 2.571 68 C HN 0.444 8.770 8.230 0.343 0.110 0.601 69 K N 6.673 127.092 120.400 0.031 0.000 2.361 69 K HA -0.137 4.171 4.320 -0.021 0.000 0.196 69 K C 0.565 177.105 176.600 -0.100 0.000 1.039 69 K CA 2.356 58.601 56.287 -0.071 0.000 1.001 69 K CB -0.598 31.771 32.500 -0.218 0.000 0.795 69 K HN 0.501 8.743 8.250 -0.014 0.000 0.495 70 H N -0.382 118.691 119.070 0.006 0.000 2.355 70 H HA -0.042 4.507 4.556 -0.011 0.000 0.303 70 H C 1.708 177.044 175.328 0.014 0.000 1.061 70 H CA 3.360 59.418 56.048 0.017 0.000 1.368 70 H CB -0.143 29.650 29.762 0.051 0.000 1.412 70 H HN -0.658 7.865 8.280 0.467 0.037 0.523 71 W N 0.887 122.165 121.300 -0.038 0.000 2.342 71 W HA -0.296 4.265 4.660 -0.166 0.000 0.297 71 W C 1.394 177.827 176.519 -0.143 0.000 1.213 71 W CA 4.119 61.320 57.345 -0.240 0.000 1.251 71 W CB -0.375 28.573 29.460 -0.853 0.000 1.136 71 W HN -0.548 7.841 8.180 0.349 0.000 0.526 72 L N -0.924 120.124 121.223 -0.293 0.000 1.997 72 L HA -0.426 3.301 4.340 -1.021 0.000 0.216 72 L C 1.690 178.293 176.870 -0.446 0.000 1.074 72 L CA 2.694 57.224 54.840 -0.516 0.000 0.763 72 L CB -0.503 41.468 42.059 -0.147 0.000 0.890 72 L HN -0.732 7.535 8.230 0.083 0.013 0.434 73 R N -2.257 118.092 120.500 -0.250 0.000 2.391 73 R HA 0.033 4.256 4.340 -0.195 0.000 0.249 73 R C -0.100 176.098 176.300 -0.170 0.000 0.957 73 R CA -1.066 54.924 56.100 -0.184 0.000 1.093 73 R CB -0.645 29.589 30.300 -0.110 0.000 1.156 73 R HN -0.472 7.692 8.270 -0.176 0.000 0.526 74 G N -0.148 108.505 108.800 -0.245 0.000 2.314 74 G HA2 -0.351 3.549 3.960 -0.188 0.000 0.292 74 G HA3 -0.351 3.523 3.960 -0.145 0.000 0.292 74 G C -0.389 174.489 174.900 -0.037 0.000 1.059 74 G CA 0.935 45.941 45.100 -0.156 0.000 0.982 74 G HN 0.068 7.880 8.290 -0.389 0.245 0.505 75 L N -3.593 117.640 121.223 0.017 0.000 3.202 75 L HA 0.170 4.543 4.340 0.055 0.000 0.278 75 L C -1.282 175.675 176.870 0.144 0.000 1.268 75 L CA -0.720 54.167 54.840 0.078 0.000 1.034 75 L CB 0.575 42.682 42.059 0.080 0.000 1.407 75 L HN 0.056 8.177 8.230 0.010 0.115 0.581 76 C N -1.031 118.361 119.300 0.153 0.000 2.547 76 C HA 0.220 4.762 4.460 0.136 0.000 0.313 76 C C -0.233 174.868 174.990 0.185 0.000 1.191 76 C CA -1.047 58.081 59.018 0.184 0.000 1.474 76 C CB 1.639 29.540 27.740 0.269 0.000 2.081 76 C HN -0.328 7.915 8.230 0.129 0.065 0.476 77 K N 4.249 124.734 120.400 0.142 0.000 2.646 77 K HA 0.223 4.627 4.320 0.140 0.000 0.206 77 K C -0.306 176.358 176.600 0.106 0.000 1.069 77 K CA 0.248 56.607 56.287 0.120 0.000 1.067 77 K CB -0.293 32.253 32.500 0.077 0.000 0.807 77 K HN 0.411 8.728 8.250 0.113 0.000 0.482 78 K N -0.975 119.509 120.400 0.139 0.000 2.240 78 K HA 0.026 4.369 4.320 0.039 0.000 0.202 78 K C 1.092 177.710 176.600 0.030 0.000 1.053 78 K CA 0.059 56.387 56.287 0.068 0.000 0.973 78 K CB 0.614 33.140 32.500 0.044 0.000 0.924 78 K HN -0.189 8.122 8.250 0.216 0.068 0.477 79 G N -0.281 108.577 108.800 0.096 0.000 2.595 79 G HA2 -0.459 3.599 3.960 0.163 0.000 0.297 79 G HA3 -0.459 3.516 3.960 0.025 0.000 0.297 79 G C 0.481 175.167 174.900 -0.358 0.000 1.181 79 G CA 1.520 46.599 45.100 -0.035 0.000 0.963 79 G HN -0.032 8.466 8.290 0.347 0.000 0.541 80 D N 4.563 124.845 120.400 -0.196 0.000 2.355 80 D HA -0.006 4.467 4.640 -0.279 0.000 0.218 80 D C 0.849 177.042 176.300 -0.178 0.000 1.004 80 D CA 1.155 55.033 54.000 -0.204 0.000 0.880 80 D CB -0.064 40.664 40.800 -0.119 0.000 0.911 80 D HN 0.154 8.462 8.370 -0.104 0.000 0.528 81 Q N -1.854 117.856 119.800 -0.150 0.000 2.376 81 Q HA 0.059 4.340 4.340 -0.099 0.000 0.206 81 Q C 0.340 176.269 176.000 -0.118 0.000 0.921 81 Q CA -0.312 55.427 55.803 -0.106 0.000 0.911 81 Q CB 0.073 28.775 28.738 -0.060 0.000 1.032 81 Q HN -0.606 7.400 8.270 -0.141 0.179 0.510 82 C N 0.314 119.514 119.300 -0.166 0.000 2.867 82 C HA -0.246 4.201 4.460 -0.021 0.000 0.385 82 C C 0.866 175.792 174.990 -0.107 0.000 1.270 82 C CA 0.970 59.927 59.018 -0.103 0.000 2.000 82 C CB 0.759 28.411 27.740 -0.146 0.000 2.664 82 C HN -0.589 7.499 8.230 -0.236 0.000 0.730 83 E N 1.047 121.221 120.200 -0.044 0.000 2.474 83 E HA -0.019 4.193 4.350 -0.230 0.000 0.195 83 E C -0.977 175.328 176.600 -0.492 0.000 1.039 83 E CA -0.134 56.117 56.400 -0.250 0.000 0.881 83 E CB -0.040 29.482 29.700 -0.298 0.000 0.970 83 E HN 0.437 8.857 8.360 0.099 0.000 0.486 84 F N -2.402 117.528 119.950 -0.034 0.000 2.631 84 F HA 0.190 4.711 4.527 -0.009 0.000 0.328 84 F C -1.501 174.280 175.800 -0.033 0.000 1.067 84 F CA -1.217 56.785 58.000 0.004 0.000 0.969 84 F CB 3.795 42.847 39.000 0.087 0.000 1.332 84 F HN -0.979 7.349 8.300 0.163 0.070 0.490 85 L N -1.611 119.725 121.223 0.188 0.000 2.416 85 L HA -0.019 4.283 4.340 -0.064 0.000 0.272 85 L C 0.085 176.967 176.870 0.020 0.000 1.161 85 L CA 0.069 54.928 54.840 0.032 0.000 0.845 85 L CB 0.937 43.007 42.059 0.017 0.000 1.119 85 L HN 0.399 8.789 8.230 0.268 0.000 0.464 86 H N 0.908 119.690 119.070 -0.481 0.000 2.487 86 H HA 0.132 3.909 4.556 -1.298 0.000 0.290 86 H C -1.339 173.116 175.328 -1.455 0.000 1.081 86 H CA -1.108 54.176 56.048 -1.274 0.000 1.116 86 H CB 0.168 29.129 29.762 -1.336 0.000 1.560 86 H HN 0.299 8.447 8.280 -0.220 0.000 0.548 87 E N -1.690 118.252 120.200 -0.431 0.000 2.210 87 E HA 0.042 4.394 4.350 0.003 0.000 0.266 87 E C -1.690 175.002 176.600 0.153 0.000 0.883 87 E CA -2.352 54.005 56.400 -0.072 0.000 0.761 87 E CB 1.489 31.172 29.700 -0.028 0.000 1.156 87 E HN -0.616 7.511 8.360 -0.247 0.085 0.412 88 Y N 3.584 124.024 120.300 0.233 0.000 2.674 88 Y HA -0.121 4.542 4.550 0.189 0.000 0.354 88 Y C -1.192 174.757 175.900 0.082 0.000 1.089 88 Y CA 1.406 59.611 58.100 0.174 0.000 1.444 88 Y CB 0.078 38.628 38.460 0.150 0.000 1.187 88 Y HN 0.261 8.861 8.280 0.534 0.000 0.523 89 D N 6.563 126.985 120.400 0.036 0.000 2.649 89 D HA 0.260 4.968 4.640 0.115 0.000 0.249 89 D C -0.308 175.993 176.300 0.003 0.000 1.112 89 D CA -1.123 52.909 54.000 0.053 0.000 0.850 89 D CB 3.130 43.948 40.800 0.030 0.000 1.399 89 D HN -0.195 8.104 8.370 -0.118 0.000 0.503 90 M N 3.728 123.360 119.600 0.053 0.000 2.549 90 M HA -0.116 4.374 4.480 0.017 0.000 0.260 90 M C 0.637 176.950 176.300 0.022 0.000 1.076 90 M CA 1.758 57.079 55.300 0.035 0.000 1.090 90 M CB -0.348 32.282 32.600 0.050 0.000 1.418 90 M HN 0.600 8.939 8.290 0.082 0.000 0.486 91 T N -4.951 109.616 114.554 0.021 0.000 3.044 91 T HA 0.014 4.380 4.350 0.026 0.000 0.237 91 T C 0.844 175.556 174.700 0.020 0.000 1.001 91 T CA 1.425 63.539 62.100 0.022 0.000 1.160 91 T CB 1.513 70.395 68.868 0.022 0.000 0.889 91 T HN -0.257 8.200 8.240 0.023 -0.203 0.442 92 K N 0.242 120.650 120.400 0.013 0.000 2.057 92 K HA -0.144 4.191 4.320 0.024 0.000 0.206 92 K C 1.087 177.697 176.600 0.017 0.000 1.050 92 K CA 1.771 58.068 56.287 0.016 0.000 0.935 92 K CB 0.263 32.770 32.500 0.012 0.000 0.715 92 K HN -0.505 7.920 8.250 0.012 -0.168 0.439 93 M N 0.114 119.702 119.600 -0.020 0.000 2.250 93 M HA -0.032 4.438 4.480 -0.016 0.000 0.325 93 M C -2.525 173.803 176.300 0.046 0.000 1.084 93 M CA -0.782 54.498 55.300 -0.033 0.000 1.161 93 M CB -0.644 31.845 32.600 -0.184 0.000 1.481 93 M HN -0.532 7.733 8.290 -0.041 0.000 0.449 94 P HA 0.037 4.509 4.420 0.086 0.000 0.274 94 P C -0.735 176.687 177.300 0.203 0.000 1.260 94 P CA -0.627 62.547 63.100 0.124 0.000 0.793 94 P CB 0.792 32.552 31.700 0.101 0.000 1.048 95 E N -1.959 118.314 120.200 0.122 0.000 2.359 95 E HA 0.004 4.549 4.350 0.214 -0.067 0.255 95 E C -0.597 175.989 176.600 -0.022 0.000 1.191 95 E CA -1.022 55.457 56.400 0.133 0.000 0.952 95 E CB 0.527 30.284 29.700 0.094 0.000 1.152 95 E HN -0.088 8.313 8.360 0.068 0.000 0.496 96 C N 3.208 122.520 119.300 0.019 0.000 2.667 96 C HA -0.021 3.923 4.460 -0.859 0.000 0.392 96 C C 0.771 175.603 174.990 -0.263 0.000 1.332 96 C CA 0.929 59.825 59.018 -0.203 0.000 1.594 96 C CB -1.807 26.096 27.740 0.273 0.000 2.345 96 C HN 0.118 8.450 8.230 0.169 0.000 0.594 97 Y N 8.971 128.853 120.300 -0.696 0.000 2.228 97 Y HA -0.468 3.797 4.550 -0.476 0.000 0.285 97 Y C 0.055 175.553 175.900 -0.669 0.000 1.178 97 Y CA 3.009 60.708 58.100 -0.670 0.000 1.202 97 Y CB -0.421 37.533 38.460 -0.843 0.000 0.974 97 Y HN 0.455 8.233 8.280 -0.836 0.000 0.527 98 F N -3.707 115.821 119.950 -0.703 0.000 2.053 98 F HA -0.341 3.238 4.527 -1.579 0.000 0.292 98 F C 1.702 177.240 175.800 -0.436 0.000 1.125 98 F CA 3.466 60.998 58.000 -0.780 0.000 1.193 98 F CB -1.034 37.819 39.000 -0.244 0.000 0.996 98 F HN -0.570 7.264 8.300 -0.735 0.025 0.470 99 Y N -0.838 119.442 120.300 -0.034 0.000 2.497 99 Y HA -0.347 4.199 4.550 -0.070 -0.038 0.292 99 Y C 2.284 178.133 175.900 -0.085 0.000 1.137 99 Y CA 2.925 60.991 58.100 -0.056 0.000 1.285 99 Y CB 0.083 38.526 38.460 -0.028 0.000 0.991 99 Y HN -0.720 7.761 8.280 0.335 0.000 0.556 100 S N -1.301 114.381 115.700 -0.029 0.000 2.470 100 S HA -0.057 4.433 4.470 0.033 0.000 0.222 100 S C 1.043 175.557 174.600 -0.144 0.000 1.024 100 S CA 1.519 59.691 58.200 -0.048 0.000 0.931 100 S CB -0.126 63.053 63.200 -0.035 0.000 0.791 100 S HN 0.467 8.554 8.310 -0.104 0.161 0.513 101 K N 0.657 120.850 120.400 -0.347 0.000 2.214 101 K HA -0.010 4.219 4.320 -0.152 0.000 0.210 101 K C 1.761 178.251 176.600 -0.184 0.000 1.036 101 K CA 1.552 57.627 56.287 -0.354 0.000 0.958 101 K CB 0.432 32.507 32.500 -0.708 0.000 0.973 101 K HN -0.537 7.293 8.250 -0.511 0.113 0.466 102 F N -2.485 117.363 119.950 -0.170 0.000 2.293 102 F HA 0.047 4.506 4.527 -0.112 0.000 0.297 102 F C 1.292 176.966 175.800 -0.210 0.000 1.089 102 F CA -0.493 57.419 58.000 -0.145 0.000 1.377 102 F CB 0.286 39.218 39.000 -0.114 0.000 1.051 102 F HN -0.151 7.551 8.300 -0.996 0.000 0.511 103 G N -1.263 107.424 108.800 -0.188 0.000 2.182 103 G HA2 -0.408 3.195 3.960 -0.850 0.000 0.248 103 G HA3 -0.408 3.294 3.960 -0.429 0.000 0.248 103 G C -1.553 172.935 174.900 -0.686 0.000 1.042 103 G CA 0.180 44.943 45.100 -0.560 0.000 0.775 103 G HN 0.096 8.158 8.290 -0.206 0.104 0.501 104 E N -1.294 118.708 120.200 -0.329 0.000 2.317 104 E HA 0.138 4.356 4.350 -0.219 0.000 0.270 104 E C -1.813 174.814 176.600 0.045 0.000 0.899 104 E CA -0.872 55.441 56.400 -0.145 0.000 0.814 104 E CB 2.398 32.059 29.700 -0.065 0.000 1.296 104 E HN -0.577 7.701 8.360 -0.137 0.000 0.404 105 C N 3.187 122.570 119.300 0.138 0.000 2.432 105 C HA 0.204 4.716 4.460 0.087 0.000 0.334 105 C C 0.397 175.468 174.990 0.136 0.000 1.155 105 C CA -0.144 58.971 59.018 0.162 0.000 1.335 105 C CB 1.250 29.199 27.740 0.348 0.000 1.964 105 C HN 0.420 8.756 8.230 0.177 0.000 0.444 106 S N 8.239 123.986 115.700 0.079 0.000 2.994 106 S HA 0.073 4.589 4.470 0.076 0.000 0.247 106 S C -1.588 173.062 174.600 0.084 0.000 1.323 106 S CA -0.816 57.425 58.200 0.067 0.000 1.246 106 S CB -0.904 62.310 63.200 0.023 0.000 0.994 106 S HN 0.392 8.722 8.310 0.033 0.000 0.484 107 N N 1.176 119.969 118.700 0.155 0.000 2.392 107 N HA 0.163 4.952 4.740 0.082 0.000 0.283 107 N C 0.119 175.700 175.510 0.118 0.000 1.003 107 N CA -0.504 52.625 53.050 0.132 0.000 0.892 107 N CB 1.716 40.298 38.487 0.158 0.000 1.193 107 N HN -0.652 7.767 8.380 0.238 0.103 0.487 108 K N 2.623 123.061 120.400 0.063 0.000 2.262 108 K HA 0.010 4.362 4.320 0.054 0.000 0.200 108 K C 0.173 176.782 176.600 0.015 0.000 1.049 108 K CA 1.748 58.059 56.287 0.041 0.000 0.979 108 K CB -0.138 32.378 32.500 0.026 0.000 0.773 108 K HN 0.512 8.792 8.250 0.051 0.000 0.474 109 E N -0.331 119.874 120.200 0.009 0.000 3.167 109 E HA 0.110 4.445 4.350 -0.024 0.000 0.210 109 E C -1.868 174.720 176.600 -0.020 0.000 1.004 109 E CA -1.062 55.330 56.400 -0.014 0.000 1.256 109 E CB 0.245 29.936 29.700 -0.015 0.000 1.193 109 E HN 0.072 8.445 8.360 0.023 0.000 0.448 110 C N 2.937 122.216 119.300 -0.034 0.000 2.627 110 C HA 0.074 4.557 4.460 0.039 0.000 0.404 110 C C -0.638 174.308 174.990 -0.073 0.000 1.340 110 C CA -2.672 56.327 59.018 -0.031 0.000 1.758 110 C CB -0.269 27.408 27.740 -0.105 0.000 2.501 110 C HN 0.157 8.302 8.230 -0.042 0.060 0.588 111 P HA -0.047 4.337 4.420 -0.061 0.000 0.239 111 P C -1.838 175.314 177.300 -0.247 0.000 1.184 111 P CA 0.299 63.322 63.100 -0.129 0.000 0.760 111 P CB 0.230 31.842 31.700 -0.147 0.000 0.884 112 F N -3.952 115.971 119.950 -0.045 0.000 2.509 112 F HA 0.074 4.586 4.527 -0.025 0.000 0.334 112 F C 0.037 175.749 175.800 -0.147 0.000 1.060 112 F CA -1.416 56.548 58.000 -0.059 0.000 0.997 112 F CB 2.195 41.193 39.000 -0.004 0.000 1.271 112 F HN -1.063 7.142 8.300 0.034 0.116 0.488 113 L N -1.314 120.019 121.223 0.183 0.000 2.349 113 L HA 0.086 4.423 4.340 -0.006 0.000 0.275 113 L C -0.479 176.441 176.870 0.084 0.000 1.115 113 L CA -0.332 54.548 54.840 0.066 0.000 0.820 113 L CB 0.595 42.709 42.059 0.092 0.000 1.135 113 L HN 0.530 8.953 8.230 0.323 0.000 0.445 114 H N 4.061 123.062 119.070 -0.116 0.000 2.691 114 H HA 0.205 4.519 4.556 -0.403 0.000 0.281 114 H C -1.368 173.790 175.328 -0.283 0.000 1.121 114 H CA -0.960 54.838 56.048 -0.418 0.000 1.254 114 H CB 0.389 29.739 29.762 -0.687 0.000 1.390 114 H HN 0.286 8.558 8.280 -0.014 0.000 0.491 115 I N 5.324 125.961 120.570 0.111 0.000 2.377 115 I HA -0.048 4.181 4.170 0.097 0.000 0.293 115 I C -1.013 175.330 176.117 0.377 0.000 0.987 115 I CA -1.413 59.994 61.300 0.179 0.000 1.185 115 I CB 1.619 39.706 38.000 0.144 0.000 1.341 115 I HN -0.069 8.291 8.210 0.250 0.000 0.455 116 D N 6.158 126.722 120.400 0.272 0.000 2.382 116 D HA 0.117 4.976 4.640 0.365 0.000 0.245 116 D C 0.138 176.517 176.300 0.131 0.000 1.120 116 D CA -1.937 52.208 54.000 0.242 0.000 0.890 116 D CB 1.732 42.613 40.800 0.136 0.000 1.201 116 D HN 0.113 8.579 8.370 0.159 0.000 0.433 117 P HA -0.036 4.415 4.420 0.051 0.000 0.239 117 P C -0.674 176.669 177.300 0.072 0.000 1.184 117 P CA 1.233 64.358 63.100 0.042 0.000 0.760 117 P CB 0.294 31.984 31.700 -0.017 0.000 0.884 118 E N -4.191 116.065 120.200 0.094 0.000 2.481 118 E HA 0.049 4.483 4.350 0.140 0.000 0.198 118 E C -0.463 176.274 176.600 0.228 0.000 1.027 118 E CA 0.450 56.936 56.400 0.142 0.000 0.900 118 E CB -0.081 29.695 29.700 0.125 0.000 0.993 118 E HN -0.131 8.285 8.360 0.085 -0.004 0.482 119 S N -3.928 111.868 115.700 0.160 0.000 2.602 119 S HA 0.094 4.764 4.470 0.333 0.000 0.240 119 S C -0.554 174.156 174.600 0.183 0.000 0.992 119 S CA -0.192 58.113 58.200 0.175 0.000 0.971 119 S CB -0.036 63.174 63.200 0.017 0.000 0.855 119 S HN -0.483 7.736 8.310 0.118 0.162 0.481 120 K N 0.357 120.852 120.400 0.158 0.000 2.758 120 K HA 0.094 4.485 4.320 0.117 0.000 0.208 120 K C -1.316 175.345 176.600 0.101 0.000 1.091 120 K CA -0.363 55.994 56.287 0.116 0.000 1.059 120 K CB 0.245 32.797 32.500 0.086 0.000 0.801 120 K HN -0.454 7.817 8.250 0.157 0.073 0.470 121 I N 0.024 120.668 120.570 0.122 0.000 2.441 121 I HA 0.070 4.271 4.170 0.053 0.000 0.295 121 I C -0.369 175.772 176.117 0.039 0.000 0.994 121 I CA -1.245 60.096 61.300 0.069 0.000 1.144 121 I CB 1.471 39.506 38.000 0.058 0.000 1.314 121 I HN -0.484 7.772 8.210 0.185 0.065 0.445 122 K N 5.674 126.083 120.400 0.015 0.000 1.967 122 K HA -0.333 3.993 4.320 0.011 0.000 0.212 122 K C 0.936 177.509 176.600 -0.045 0.000 1.044 122 K CA 2.375 58.660 56.287 -0.003 0.000 0.942 122 K CB -0.014 32.485 32.500 -0.002 0.000 0.726 122 K HN 0.295 8.555 8.250 0.017 0.000 0.440 123 D N -1.665 118.704 120.400 -0.052 0.000 2.303 123 D HA -0.291 4.305 4.640 -0.073 0.000 0.190 123 D C 0.420 176.625 176.300 -0.158 0.000 1.011 123 D CA 2.323 56.273 54.000 -0.084 0.000 0.860 123 D CB -0.063 40.697 40.800 -0.068 0.000 0.961 123 D HN 0.011 8.362 8.370 -0.033 0.000 0.453 124 C N -0.752 118.426 119.300 -0.204 0.000 2.740 124 C HA -0.144 4.049 4.460 -0.445 0.000 0.399 124 C C 0.214 174.867 174.990 -0.563 0.000 1.257 124 C CA -0.773 57.979 59.018 -0.444 0.000 1.844 124 C CB -0.845 26.608 27.740 -0.478 0.000 2.682 124 C HN -0.065 8.085 8.230 -0.134 0.000 0.661 125 P HA -0.046 4.147 4.420 -0.378 0.000 0.239 125 P C -1.141 175.953 177.300 -0.343 0.000 1.184 125 P CA 0.845 63.509 63.100 -0.727 0.000 0.760 125 P CB 0.162 31.293 31.700 -0.949 0.000 0.884 126 W N -1.686 119.622 121.300 0.015 0.000 1.912 126 W HA 0.090 4.760 4.660 0.017 0.000 0.399 126 W C -1.679 174.850 176.519 0.017 0.000 0.800 126 W CA -1.641 55.715 57.345 0.017 0.000 1.593 126 W CB -1.341 28.131 29.460 0.020 0.000 1.769 126 W HN -0.453 7.100 8.180 -0.875 0.102 0.281 127 S N 1.653 117.458 115.700 0.176 0.000 2.748 127 S HA 0.338 4.868 4.470 0.100 0.000 0.299 127 S C 1.179 175.839 174.600 0.100 0.000 1.119 127 S CA -1.648 56.613 58.200 0.102 0.000 0.997 127 S CB 1.623 64.849 63.200 0.043 0.000 1.223 127 S HN 0.143 8.517 8.310 0.172 0.039 0.541 128 G N 3.027 111.867 108.800 0.067 0.000 2.940 128 G HA2 -0.247 3.748 3.960 0.058 0.000 0.215 128 G HA3 -0.247 3.739 3.960 0.045 0.000 0.215 128 G C -0.627 174.310 174.900 0.061 0.000 1.322 128 G CA 2.263 47.398 45.100 0.057 0.000 0.781 128 G HN 0.460 8.783 8.290 0.055 0.000 0.728 129 P HA 0.011 4.458 4.420 0.046 0.000 0.214 129 P C 0.239 177.579 177.300 0.066 0.000 1.162 129 P CA 1.016 64.146 63.100 0.049 0.000 0.874 129 P CB -0.033 31.689 31.700 0.037 0.000 0.784 130 S N -2.310 113.432 115.700 0.070 0.000 2.399 130 S HA -0.264 4.252 4.470 0.076 0.000 0.235 130 S C 0.766 175.453 174.600 0.146 0.000 1.063 130 S CA 2.044 60.299 58.200 0.092 0.000 1.070 130 S CB -0.457 62.789 63.200 0.077 0.000 0.904 130 S HN -0.246 8.098 8.310 0.056 0.000 0.456 131 S N 3.417 119.215 115.700 0.163 0.000 2.580 131 S HA -0.017 4.607 4.470 0.256 0.000 0.274 131 S C 0.167 174.824 174.600 0.095 0.000 1.329 131 S CA 0.472 58.781 58.200 0.181 0.000 1.036 131 S CB 1.172 64.484 63.200 0.188 0.000 0.919 131 S HN -0.536 7.842 8.310 0.138 0.015 0.515 132 G N 0.000 108.834 108.800 0.057 0.000 0.000 132 G HA2 0.000 nan 3.960 nan 0.000 0.000 132 G HA3 0.000 3.965 3.960 0.008 0.000 0.000 132 G CA 0.000 45.116 45.100 0.026 0.000 0.000 132 G HN 0.000 8.318 8.290 0.046 0.000 0.000