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 2kdp_1_A DATA FIRST_RESID 61 DATA SEQUENCE SNAGQLCCLR EDGERCGRAA GNASFSKRIQ KSISQKKVKI ELDKSARHLY DATA SEQUENCE ICDYHKNLIQ SVRNRRKRKG S 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 61 S HA 0.000 4.438 4.470 -0.054 0.000 0.000 61 S C 0.000 174.539 174.600 -0.102 0.000 0.000 61 S CA 0.000 58.161 58.200 -0.065 0.000 0.000 61 S CB 0.000 63.170 63.200 -0.050 0.000 0.000 62 N N 3.400 122.025 118.700 -0.124 0.000 2.328 62 N HA 0.179 4.774 4.740 -0.241 0.000 0.247 62 N C -2.162 173.208 175.510 -0.234 0.000 1.165 62 N CA 0.140 53.068 53.050 -0.203 0.000 0.873 62 N CB 0.804 39.180 38.487 -0.185 0.000 1.125 62 N HN -0.203 8.117 8.380 -0.100 0.000 0.513 63 A N -3.072 119.646 122.820 -0.170 0.000 2.574 63 A HA 0.257 4.473 4.320 -0.173 0.000 0.246 63 A C -0.127 177.396 177.584 -0.102 0.000 1.025 63 A CA -0.218 51.735 52.037 -0.140 0.000 1.043 63 A CB 0.826 19.766 19.000 -0.099 0.000 1.177 63 A HN -0.430 7.562 8.150 -0.138 0.076 0.526 64 G N -2.153 106.585 108.800 -0.105 0.000 3.575 64 G HA2 0.094 4.020 3.960 -0.057 0.000 0.273 64 G HA3 0.094 4.017 3.960 -0.062 0.000 0.273 64 G C -0.364 174.492 174.900 -0.073 0.000 1.053 64 G CA 0.185 45.242 45.100 -0.072 0.000 0.803 64 G HN -0.014 8.200 8.290 -0.127 0.000 0.528 65 Q N -0.978 118.756 119.800 -0.109 0.000 2.199 65 Q HA 0.199 4.502 4.340 -0.062 0.000 0.205 65 Q C -1.673 174.309 176.000 -0.029 0.000 1.001 65 Q CA -0.971 54.769 55.803 -0.105 0.000 1.019 65 Q CB 2.372 30.931 28.738 -0.299 0.000 1.132 65 Q HN -0.480 7.631 8.270 -0.141 0.075 0.530 66 L N -1.634 119.622 121.223 0.054 0.000 2.303 66 L HA 0.199 4.573 4.340 0.056 0.000 0.266 66 L C -1.189 175.796 176.870 0.192 0.000 1.011 66 L CA -1.248 53.649 54.840 0.096 0.000 0.818 66 L CB 3.515 45.620 42.059 0.078 0.000 1.326 66 L HN 0.134 8.421 8.230 0.094 0.000 0.435 67 C N 1.012 120.400 119.300 0.147 0.000 2.679 67 C HA -0.040 4.557 4.460 0.229 0.000 0.417 67 C C 0.920 175.993 174.990 0.139 0.000 1.302 67 C CA 0.278 59.403 59.018 0.178 0.000 1.973 67 C CB -0.375 27.459 27.740 0.157 0.000 2.715 67 C HN -0.177 8.111 8.230 0.095 0.000 0.628 68 C N 6.178 125.531 119.300 0.087 0.000 2.469 68 C HA 0.269 4.688 4.460 -0.067 0.000 0.298 68 C C -1.856 173.059 174.990 -0.126 0.000 1.436 68 C CA -2.291 56.681 59.018 -0.077 0.000 1.783 68 C CB -1.567 26.025 27.740 -0.247 0.000 2.726 68 C HN 0.411 8.720 8.230 0.132 0.000 0.541 69 L N 0.126 121.333 121.223 -0.027 0.000 2.388 69 L HA 0.478 4.717 4.340 -0.169 0.000 0.264 69 L C -1.175 175.694 176.870 -0.001 0.000 0.998 69 L CA -1.396 53.398 54.840 -0.076 0.000 0.817 69 L CB 3.591 45.574 42.059 -0.126 0.000 1.338 69 L HN -0.856 7.336 8.230 0.063 0.076 0.414 70 R N 0.038 120.512 120.500 -0.043 0.000 2.337 70 R HA 0.481 5.088 4.340 0.034 -0.247 0.319 70 R C -0.830 175.473 176.300 0.006 0.000 0.954 70 R CA -1.502 54.596 56.100 -0.002 0.000 0.840 70 R CB 1.352 31.639 30.300 -0.022 0.000 1.164 70 R HN -0.116 8.099 8.270 -0.093 0.000 0.472 71 E N 5.965 126.202 120.200 0.062 0.000 1.893 71 E HA -0.014 4.542 4.350 0.039 -0.183 0.269 71 E C -0.183 176.445 176.600 0.046 0.000 1.129 71 E CA -0.368 56.076 56.400 0.073 0.000 0.904 71 E CB 0.294 30.095 29.700 0.170 0.000 1.077 71 E HN 0.168 8.586 8.360 0.096 0.000 0.407 72 D N 7.557 127.971 120.400 0.024 0.000 2.775 72 D HA -0.244 4.402 4.640 0.011 0.000 0.235 72 D C -0.193 176.114 176.300 0.012 0.000 1.120 72 D CA 1.012 55.023 54.000 0.017 0.000 0.708 72 D CB -1.201 39.613 40.800 0.023 0.000 1.084 72 D HN 0.231 8.609 8.370 0.014 0.000 0.434 73 G N -5.049 103.755 108.800 0.007 0.000 2.176 73 G HA2 -0.494 3.464 3.960 -0.003 0.000 0.253 73 G HA3 -0.494 3.467 3.960 0.002 0.000 0.253 73 G C -0.422 174.481 174.900 0.006 0.000 0.979 73 G CA 0.011 45.113 45.100 0.002 0.000 0.641 73 G HN 0.113 8.406 8.290 0.004 0.000 0.530 74 E N 1.969 122.179 120.200 0.016 0.000 2.167 74 E HA 0.163 4.519 4.350 0.009 0.000 0.284 74 E C -0.685 175.932 176.600 0.028 0.000 1.016 74 E CA -1.680 54.731 56.400 0.018 0.000 0.817 74 E CB 0.587 30.299 29.700 0.020 0.000 1.080 74 E HN -0.744 7.431 8.360 0.023 0.199 0.397 75 R N 7.828 128.339 120.500 0.018 0.000 4.860 75 R HA -0.084 4.273 4.340 0.029 0.000 0.191 75 R C 0.068 176.388 176.300 0.032 0.000 1.936 75 R CA -0.040 56.074 56.100 0.025 0.000 1.609 75 R CB -2.023 28.285 30.300 0.013 0.000 1.392 75 R HN 0.617 8.893 8.270 0.009 0.000 0.844 76 C N -0.699 118.632 119.300 0.053 0.000 5.885 76 C HA -0.471 3.989 4.460 -0.001 0.000 0.328 76 C C 1.216 176.176 174.990 -0.049 0.000 2.433 76 C CA 2.855 61.880 59.018 0.012 0.000 2.197 76 C CB -0.846 26.924 27.740 0.050 0.000 3.236 76 C HN 0.794 8.983 8.230 0.078 0.088 0.260 77 G N -1.082 107.701 108.800 -0.028 0.000 2.313 77 G HA2 -0.350 3.598 3.960 -0.019 0.000 0.215 77 G HA3 -0.350 3.577 3.960 -0.055 0.000 0.215 77 G C -1.860 173.013 174.900 -0.045 0.000 1.023 77 G CA -0.230 44.847 45.100 -0.038 0.000 0.626 77 G HN 0.286 8.558 8.290 0.001 0.019 0.503 78 R N 2.209 122.665 120.500 -0.073 0.000 2.438 78 R HA 0.018 4.322 4.340 -0.060 0.000 0.287 78 R C -0.588 175.703 176.300 -0.015 0.000 1.077 78 R CA -0.658 55.404 56.100 -0.064 0.000 1.034 78 R CB 0.855 31.088 30.300 -0.112 0.000 0.993 78 R HN -0.178 7.944 8.270 -0.104 0.086 0.459 79 A N 3.675 126.489 122.820 -0.009 0.000 2.409 79 A HA -0.007 4.412 4.320 0.013 -0.092 0.246 79 A C -0.777 176.824 177.584 0.029 0.000 1.099 79 A CA 0.280 52.320 52.037 0.005 0.000 0.789 79 A CB 0.971 19.964 19.000 -0.012 0.000 1.053 79 A HN 0.340 8.479 8.150 -0.019 0.000 0.503 80 A N -1.954 120.885 122.820 0.031 0.000 2.371 80 A HA -0.071 4.322 4.320 0.122 0.000 0.257 80 A C -0.798 176.803 177.584 0.029 0.000 1.089 80 A CA -0.185 51.893 52.037 0.069 0.000 0.794 80 A CB 0.837 19.881 19.000 0.072 0.000 1.029 80 A HN -0.037 8.001 8.150 0.004 0.115 0.488 81 G N 0.121 108.965 108.800 0.074 0.000 2.940 81 G HA2 0.317 4.284 3.960 0.011 0.000 0.164 81 G HA3 0.317 4.318 3.960 0.068 0.000 0.164 81 G C -0.773 174.149 174.900 0.038 0.000 1.326 81 G CA -0.953 44.174 45.100 0.046 0.000 1.020 81 G HN 0.587 8.821 8.290 0.132 0.135 0.586 82 N N -0.407 118.325 118.700 0.054 0.000 2.280 82 N HA -0.005 4.745 4.740 0.017 0.000 0.192 82 N C -0.064 175.528 175.510 0.137 0.000 1.109 82 N CA -0.031 53.055 53.050 0.060 0.000 0.855 82 N CB 0.685 39.193 38.487 0.034 0.000 0.974 82 N HN 0.269 8.682 8.380 0.055 0.000 0.482 83 A N 0.269 123.186 122.820 0.161 0.000 2.272 83 A HA 0.174 4.575 4.320 0.136 0.000 0.275 83 A C -2.009 175.721 177.584 0.242 0.000 1.096 83 A CA -0.468 51.670 52.037 0.170 0.000 0.822 83 A CB 1.560 20.644 19.000 0.141 0.000 1.088 83 A HN -0.206 7.976 8.150 0.146 0.056 0.495 84 S N -2.554 113.247 115.700 0.169 0.000 2.548 84 S HA 0.223 4.908 4.470 0.141 -0.131 0.286 84 S C -1.219 173.458 174.600 0.129 0.000 1.098 84 S CA -1.390 56.886 58.200 0.126 0.000 0.930 84 S CB 3.133 66.363 63.200 0.050 0.000 1.070 84 S HN -0.170 8.215 8.310 0.125 0.000 0.480 85 F N 4.729 124.661 119.950 -0.029 0.000 2.466 85 F HA 0.073 4.596 4.527 -0.006 0.000 0.363 85 F C -0.901 174.876 175.800 -0.038 0.000 1.109 85 F CA 0.198 58.181 58.000 -0.028 0.000 1.161 85 F CB 0.310 39.285 39.000 -0.043 0.000 1.117 85 F HN 0.089 8.506 8.300 0.194 0.000 0.539 86 S N 6.999 122.413 115.700 -0.476 0.000 2.795 86 S HA 0.391 4.694 4.470 -0.279 0.000 0.308 86 S C 0.001 174.268 174.600 -0.554 0.000 1.098 86 S CA -1.408 56.558 58.200 -0.389 0.000 0.934 86 S CB 2.794 65.876 63.200 -0.197 0.000 1.300 86 S HN -0.161 7.878 8.310 -0.452 0.000 0.566 87 K N 0.164 120.379 120.400 -0.309 0.000 2.076 87 K HA -0.069 4.074 4.320 -0.294 0.000 0.204 87 K C 2.201 178.675 176.600 -0.211 0.000 1.051 87 K CA 2.973 59.111 56.287 -0.248 0.000 0.949 87 K CB -0.260 32.156 32.500 -0.140 0.000 0.726 87 K HN 0.389 8.509 8.250 -0.216 0.000 0.443 88 R N 0.475 120.876 120.500 -0.166 0.000 2.103 88 R HA -0.246 4.038 4.340 -0.092 0.000 0.242 88 R C 2.282 178.505 176.300 -0.128 0.000 1.142 88 R CA 2.858 58.887 56.100 -0.117 0.000 0.960 88 R CB -0.695 29.553 30.300 -0.087 0.000 0.858 88 R HN 0.078 8.254 8.270 -0.157 0.000 0.439 89 I N -0.830 119.628 120.570 -0.187 0.000 2.252 89 I HA -0.459 3.662 4.170 -0.081 0.000 0.245 89 I C 1.475 177.504 176.117 -0.146 0.000 1.102 89 I CA 3.538 64.745 61.300 -0.156 0.000 1.385 89 I CB -0.528 37.367 38.000 -0.176 0.000 1.064 89 I HN -0.665 7.399 8.210 -0.234 0.006 0.414 90 Q N 0.875 120.512 119.800 -0.272 0.000 2.030 90 Q HA -0.486 3.854 4.340 -0.000 0.000 0.204 90 Q C 2.160 178.127 176.000 -0.055 0.000 0.986 90 Q CA 3.805 59.530 55.803 -0.131 0.000 0.843 90 Q CB -0.333 28.300 28.738 -0.175 0.000 0.904 90 Q HN -0.532 7.398 8.270 -0.430 0.082 0.420 91 K N -0.905 119.449 120.400 -0.077 0.000 2.063 91 K HA -0.352 3.949 4.320 -0.032 0.000 0.208 91 K C 2.452 179.033 176.600 -0.032 0.000 1.048 91 K CA 3.259 59.519 56.287 -0.046 0.000 0.928 91 K CB -0.418 32.051 32.500 -0.053 0.000 0.713 91 K HN 0.229 8.410 8.250 -0.116 0.000 0.442 92 S N -0.443 115.234 115.700 -0.038 0.000 2.359 92 S HA -0.259 4.199 4.470 -0.021 0.000 0.224 92 S C 2.176 176.770 174.600 -0.010 0.000 1.035 92 S CA 3.163 61.349 58.200 -0.023 0.000 1.018 92 S CB -0.503 62.682 63.200 -0.025 0.000 0.876 92 S HN -0.021 8.076 8.310 -0.057 0.178 0.448 93 I N 1.203 121.772 120.570 -0.002 0.000 2.179 93 I HA -0.570 3.605 4.170 0.008 0.000 0.242 93 I C 1.717 177.839 176.117 0.008 0.000 1.088 93 I CA 4.144 65.450 61.300 0.011 0.000 1.357 93 I CB -0.271 37.751 38.000 0.036 0.000 1.051 93 I HN 0.171 8.302 8.210 -0.007 0.074 0.409 94 S N -0.572 115.132 115.700 0.006 0.000 2.365 94 S HA -0.412 4.063 4.470 0.008 0.000 0.225 94 S C 2.313 176.914 174.600 0.000 0.000 1.039 94 S CA 3.708 61.911 58.200 0.004 0.000 1.033 94 S CB -0.426 62.775 63.200 0.000 0.000 0.887 94 S HN 0.030 8.343 8.310 0.005 0.000 0.447 95 Q N 0.244 120.041 119.800 -0.003 0.000 2.050 95 Q HA -0.206 4.132 4.340 -0.004 0.000 0.202 95 Q C 2.169 178.169 176.000 -0.001 0.000 0.980 95 Q CA 2.325 58.126 55.803 -0.004 0.000 0.840 95 Q CB -0.048 28.686 28.738 -0.007 0.000 0.898 95 Q HN -0.398 7.865 8.270 -0.006 0.003 0.424 96 K N -2.642 117.758 120.400 0.000 0.000 2.147 96 K HA -0.192 4.129 4.320 0.002 0.000 0.205 96 K C -0.023 176.579 176.600 0.004 0.000 1.049 96 K CA 0.851 57.140 56.287 0.002 0.000 0.936 96 K CB 0.502 33.004 32.500 0.004 0.000 0.722 96 K HN -0.579 7.670 8.250 -0.001 0.000 0.446 97 K N -2.491 117.912 120.400 0.005 0.000 4.326 97 K HA -0.278 4.046 4.320 0.006 0.000 0.299 97 K C -1.223 175.381 176.600 0.007 0.000 1.005 97 K CA 0.940 57.231 56.287 0.006 0.000 0.935 97 K CB -1.993 30.510 32.500 0.004 0.000 1.551 97 K HN 0.039 8.074 8.250 0.004 0.218 0.438 98 V N -4.249 115.669 119.914 0.007 0.000 3.155 98 V HA 0.408 4.535 4.120 0.011 0.000 0.313 98 V C -0.453 175.644 176.094 0.005 0.000 1.162 98 V CA -2.381 59.925 62.300 0.009 0.000 1.048 98 V CB 2.697 34.527 31.823 0.011 0.000 1.092 98 V HN -0.503 7.691 8.190 0.007 0.000 0.447 99 K N 2.587 122.991 120.400 0.007 0.000 2.751 99 K HA 0.029 4.348 4.320 -0.001 0.000 0.252 99 K C -1.502 175.091 176.600 -0.012 0.000 1.277 99 K CA -0.026 56.262 56.287 0.001 0.000 1.226 99 K CB -1.773 30.732 32.500 0.009 0.000 1.658 99 K HN 0.356 8.614 8.250 0.014 0.000 0.303 100 I N 0.741 121.295 120.570 -0.027 0.000 2.476 100 I HA 0.351 4.671 4.170 -0.077 -0.196 0.281 100 I C -1.101 174.984 176.117 -0.052 0.000 1.040 100 I CA -0.977 60.284 61.300 -0.066 0.000 1.094 100 I CB 1.818 39.750 38.000 -0.112 0.000 1.219 100 I HN -0.503 7.632 8.210 -0.015 0.067 0.450 101 E N 7.011 127.167 120.200 -0.074 0.000 2.343 101 E HA 0.337 4.662 4.350 -0.041 0.000 0.270 101 E C -1.837 174.661 176.600 -0.171 0.000 0.895 101 E CA -2.067 54.285 56.400 -0.079 0.000 0.767 101 E CB 3.072 32.744 29.700 -0.048 0.000 1.248 101 E HN -0.208 8.104 8.360 -0.081 0.000 0.440 102 L N 2.760 123.833 121.223 -0.250 0.000 2.456 102 L HA 0.158 4.329 4.340 -0.511 -0.137 0.272 102 L C -0.219 176.513 176.870 -0.231 0.000 1.189 102 L CA 0.528 55.126 54.840 -0.403 0.000 0.846 102 L CB 0.989 42.715 42.059 -0.556 0.000 1.111 102 L HN 0.236 8.366 8.230 -0.168 0.000 0.475 103 D N 4.216 124.480 120.400 -0.227 0.000 2.249 103 D HA 0.112 4.684 4.640 -0.114 0.000 0.246 103 D C 0.785 177.000 176.300 -0.142 0.000 1.114 103 D CA -0.156 53.756 54.000 -0.148 0.000 0.854 103 D CB 1.392 42.117 40.800 -0.124 0.000 1.132 103 D HN -0.206 7.993 8.370 -0.286 0.000 0.461 104 K N 5.406 125.747 120.400 -0.098 0.000 2.400 104 K HA 0.047 4.311 4.320 -0.093 0.000 0.194 104 K C 0.150 176.711 176.600 -0.066 0.000 1.033 104 K CA 1.131 57.370 56.287 -0.079 0.000 1.021 104 K CB -0.085 32.383 32.500 -0.054 0.000 0.808 104 K HN 0.493 8.694 8.250 -0.082 0.000 0.505 105 S N -2.544 113.119 115.700 -0.062 0.000 2.607 105 S HA -0.073 4.376 4.470 -0.035 0.000 0.224 105 S C -0.196 174.374 174.600 -0.050 0.000 0.969 105 S CA 0.427 58.600 58.200 -0.045 0.000 0.927 105 S CB 0.263 63.443 63.200 -0.033 0.000 0.772 105 S HN -0.433 8.048 8.310 -0.067 -0.211 0.533 106 A N 1.994 124.761 122.820 -0.088 0.000 2.240 106 A HA 0.040 4.319 4.320 -0.068 0.000 0.292 106 A C 0.007 177.539 177.584 -0.087 0.000 1.121 106 A CA 0.035 52.002 52.037 -0.117 0.000 0.851 106 A CB 1.253 20.098 19.000 -0.259 0.000 1.167 106 A HN -0.846 7.161 8.150 -0.107 0.078 0.503 107 R N -1.322 119.141 120.500 -0.061 0.000 2.513 107 R HA 0.068 4.401 4.340 -0.011 0.000 0.245 107 R C -0.772 175.555 176.300 0.046 0.000 0.908 107 R CA 0.113 56.218 56.100 0.010 0.000 1.023 107 R CB 0.485 30.826 30.300 0.068 0.000 1.338 107 R HN 0.217 8.448 8.270 -0.065 0.000 0.575 108 H N -2.883 116.201 119.070 0.025 0.000 2.737 108 H HA 0.217 4.770 4.556 -0.005 0.000 0.358 108 H C -1.887 173.393 175.328 -0.079 0.000 1.187 108 H CA -1.551 54.510 56.048 0.021 0.000 1.221 108 H CB 1.775 31.656 29.762 0.198 0.000 1.799 108 H HN -0.443 7.683 8.280 -0.257 0.000 0.568 109 L N 1.568 122.682 121.223 -0.182 0.000 2.502 109 L HA 0.158 4.393 4.340 -0.175 0.000 0.247 109 L C -1.917 174.720 176.870 -0.389 0.000 1.180 109 L CA 0.039 54.730 54.840 -0.249 0.000 0.956 109 L CB -0.225 41.717 42.059 -0.194 0.000 1.282 109 L HN 0.281 8.322 8.230 -0.314 0.000 0.470 110 Y N -0.619 119.900 120.300 0.364 0.000 2.361 110 Y HA 0.343 5.175 4.550 0.204 -0.160 0.328 110 Y C -0.697 175.352 175.900 0.249 0.000 1.044 110 Y CA -1.408 56.860 58.100 0.279 0.000 1.085 110 Y CB 2.363 40.942 38.460 0.199 0.000 1.194 110 Y HN -0.753 7.755 8.280 0.380 0.000 0.438 111 I N -3.702 117.067 120.570 0.332 0.000 3.062 111 I HA 0.487 4.813 4.170 0.261 0.000 0.316 111 I C -0.658 175.598 176.117 0.232 0.000 1.041 111 I CA -2.530 58.932 61.300 0.270 0.000 1.069 111 I CB 2.753 40.912 38.000 0.265 0.000 1.300 111 I HN -0.349 8.054 8.210 0.322 0.000 0.518 112 C N -1.756 117.671 119.300 0.210 0.000 2.500 112 C HA 0.335 5.021 4.460 0.120 -0.154 0.367 112 C C 1.452 176.530 174.990 0.146 0.000 1.283 112 C CA -1.336 57.768 59.018 0.143 0.000 2.456 112 C CB 1.807 29.598 27.740 0.086 0.000 2.457 112 C HN 0.433 8.815 8.230 0.254 0.000 0.632 113 D N 2.061 122.528 120.400 0.111 0.000 2.178 113 D HA -0.341 4.355 4.640 0.092 0.000 0.201 113 D C 1.180 177.544 176.300 0.106 0.000 0.980 113 D CA 4.654 58.713 54.000 0.097 0.000 0.842 113 D CB -0.060 40.783 40.800 0.071 0.000 0.948 113 D HN 0.670 9.094 8.370 0.090 0.000 0.472 114 Y N 0.038 120.323 120.300 -0.024 0.000 2.030 114 Y HA -0.520 4.011 4.550 -0.031 0.000 0.274 114 Y C 1.435 177.336 175.900 0.002 0.000 1.153 114 Y CA 4.391 62.453 58.100 -0.062 0.000 1.115 114 Y CB 0.078 38.429 38.460 -0.181 0.000 0.969 114 Y HN -0.087 8.289 8.280 0.192 0.019 0.488 115 H N -2.279 116.901 119.070 0.185 0.000 2.421 115 H HA -0.417 4.146 4.556 0.012 0.000 0.298 115 H C 2.102 177.449 175.328 0.031 0.000 1.087 115 H CA 2.888 58.990 56.048 0.090 0.000 1.330 115 H CB 0.127 29.986 29.762 0.162 0.000 1.388 115 H HN -0.646 7.735 8.280 0.168 0.000 0.526 116 K N -0.216 120.289 120.400 0.175 0.000 2.009 116 K HA -0.482 3.911 4.320 0.121 0.000 0.210 116 K C 1.644 178.270 176.600 0.043 0.000 1.049 116 K CA 4.088 60.440 56.287 0.108 0.000 0.929 116 K CB -0.104 32.456 32.500 0.101 0.000 0.714 116 K HN -0.211 8.137 8.250 0.190 0.016 0.440 117 N N -0.648 118.054 118.700 0.004 0.000 2.084 117 N HA -0.275 4.457 4.740 -0.015 0.000 0.190 117 N C 2.164 177.635 175.510 -0.065 0.000 1.030 117 N CA 3.217 56.245 53.050 -0.036 0.000 0.849 117 N CB 0.065 38.516 38.487 -0.059 0.000 1.012 117 N HN -0.281 8.105 8.380 0.010 0.000 0.423 118 L N -0.930 120.221 121.223 -0.120 0.000 2.012 118 L HA -0.369 3.885 4.340 -0.143 0.000 0.210 118 L C 1.393 178.240 176.870 -0.039 0.000 1.073 118 L CA 3.180 57.945 54.840 -0.125 0.000 0.748 118 L CB 0.158 42.100 42.059 -0.194 0.000 0.891 118 L HN -0.253 7.883 8.230 -0.157 0.000 0.431 119 I N -4.114 116.457 120.570 0.002 0.000 2.406 119 I HA -0.460 3.714 4.170 0.006 0.000 0.249 119 I C 1.999 178.116 176.117 0.001 0.000 1.122 119 I CA 2.820 64.127 61.300 0.012 0.000 1.431 119 I CB 0.301 38.322 38.000 0.036 0.000 1.087 119 I HN -0.320 7.903 8.210 0.021 0.000 0.424 120 Q N -0.715 119.086 119.800 0.001 0.000 2.123 120 Q HA -0.275 4.062 4.340 -0.004 0.000 0.199 120 Q C 2.485 178.479 176.000 -0.010 0.000 0.966 120 Q CA 3.027 58.828 55.803 -0.003 0.000 0.845 120 Q CB 0.231 28.970 28.738 0.002 0.000 0.907 120 Q HN -0.133 8.140 8.270 0.006 0.000 0.439 121 S N -2.247 113.443 115.700 -0.015 0.000 2.768 121 S HA -0.074 4.388 4.470 -0.013 0.000 0.246 121 S C -0.697 173.893 174.600 -0.016 0.000 1.006 121 S CA 0.211 58.401 58.200 -0.017 0.000 1.075 121 S CB -0.470 62.716 63.200 -0.023 0.000 0.786 121 S HN -0.441 7.857 8.310 -0.020 0.000 0.468 122 V N -2.208 117.699 119.914 -0.013 0.000 3.523 122 V HA 0.031 4.144 4.120 -0.011 0.000 0.255 122 V C 0.552 176.641 176.094 -0.009 0.000 1.226 122 V CA 0.014 62.308 62.300 -0.011 0.000 1.092 122 V CB 0.420 32.238 31.823 -0.009 0.000 0.817 122 V HN -0.846 7.236 8.190 -0.012 0.100 0.458 123 R N -1.495 118.999 120.500 -0.010 0.000 2.633 123 R HA 0.158 4.493 4.340 -0.008 0.000 0.348 123 R C -1.076 175.219 176.300 -0.009 0.000 1.100 123 R CA -0.433 55.662 56.100 -0.009 0.000 1.068 123 R CB 0.594 30.888 30.300 -0.011 0.000 1.351 123 R HN -0.655 7.609 8.270 -0.010 0.000 0.575 124 N N -0.320 118.375 118.700 -0.008 0.000 3.321 124 N HA 0.051 4.787 4.740 -0.007 0.000 0.217 124 N C -1.756 173.749 175.510 -0.007 0.000 1.405 124 N CA 0.813 53.859 53.050 -0.007 0.000 0.799 124 N CB 1.068 39.551 38.487 -0.007 0.000 1.619 124 N HN -0.350 7.946 8.380 -0.009 0.078 0.648 125 R N 1.683 122.180 120.500 -0.006 0.000 2.834 125 R HA 0.194 4.531 4.340 -0.006 0.000 0.129 125 R C -0.567 175.730 176.300 -0.005 0.000 0.870 125 R CA 0.684 56.780 56.100 -0.006 0.000 1.989 125 R CB 1.624 31.919 30.300 -0.008 0.000 1.647 125 R HN 0.071 8.337 8.270 -0.006 0.000 0.512 126 R N -0.168 120.330 120.500 -0.004 0.000 2.846 126 R HA 0.231 4.569 4.340 -0.003 0.000 0.263 126 R C -1.695 174.603 176.300 -0.003 0.000 1.080 126 R CA -0.270 55.828 56.100 -0.003 0.000 0.961 126 R CB 1.415 31.714 30.300 -0.003 0.000 1.231 126 R HN -0.554 7.713 8.270 -0.005 0.000 0.465 127 K N -1.152 119.247 120.400 -0.003 0.000 2.625 127 K HA 0.185 4.504 4.320 -0.003 0.000 0.190 127 K C -1.143 175.455 176.600 -0.002 0.000 1.174 127 K CA 0.049 56.334 56.287 -0.003 0.000 1.103 127 K CB 0.608 33.106 32.500 -0.003 0.000 0.900 127 K HN 0.213 8.462 8.250 -0.002 0.000 0.540 128 R N 0.424 120.922 120.500 -0.002 0.000 2.536 128 R HA 0.074 4.413 4.340 -0.002 0.000 0.269 128 R C -2.033 174.266 176.300 -0.001 0.000 1.113 128 R CA 0.073 56.172 56.100 -0.002 0.000 0.948 128 R CB 1.218 31.517 30.300 -0.001 0.000 1.237 128 R HN -0.289 7.980 8.270 -0.002 0.000 0.441 129 K N 2.408 122.808 120.400 -0.001 0.000 2.765 129 K HA 0.257 4.577 4.320 -0.001 0.000 0.168 129 K C -0.165 176.434 176.600 -0.001 0.000 1.849 129 K CA 0.131 56.418 56.287 -0.001 0.000 1.350 129 K CB 1.400 33.900 32.500 -0.001 0.000 2.021 129 K HN 0.141 8.390 8.250 -0.001 0.000 0.603 130 G N -1.181 107.619 108.800 -0.001 0.000 3.079 130 G HA2 0.052 4.012 3.960 -0.000 0.000 0.157 130 G HA3 0.052 4.012 3.960 -0.001 0.000 0.157 130 G C -0.796 174.104 174.900 -0.001 0.000 1.447 130 G CA 0.324 45.424 45.100 -0.001 0.000 0.753 130 G HN -0.243 8.046 8.290 -0.001 0.000 0.989 131 S N 0.000 115.699 115.700 -0.001 0.000 0.000 131 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 131 S CA 0.000 58.199 58.200 -0.001 0.000 0.000 131 S CB 0.000 63.199 63.200 -0.001 0.000 0.000 131 S HN 0.000 8.309 8.310 -0.001 0.000 0.000