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 1ju5_1_C DATA FIRST_RESID 62 DATA SEQUENCE DPNLFVALYD FVASGDNTLS ITKGEKLRVL GYNHNGEWCE AQTKNGQGWV DATA SEQUENCE PSNYITPVNS 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 62 D HA 0.000 4.583 4.640 -0.096 0.000 0.175 62 D C 0.000 176.340 176.300 0.066 0.000 2.045 62 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 62 D CB 0.000 40.612 40.800 -0.313 0.000 0.688 63 P HA -0.145 4.331 4.420 0.093 0.000 0.216 63 P C -1.207 176.187 177.300 0.156 0.000 1.150 63 P CA 0.956 64.112 63.100 0.094 0.000 0.843 63 P CB 0.486 32.218 31.700 0.053 0.000 0.787 64 N N -7.212 111.594 118.700 0.178 0.000 2.815 64 N HA -0.051 4.913 4.740 0.373 0.000 0.212 64 N C -1.854 173.807 175.510 0.252 0.000 1.306 64 N CA -0.064 53.132 53.050 0.242 0.000 1.744 64 N CB -0.398 38.158 38.487 0.115 0.000 1.438 64 N HN -0.217 8.221 8.380 0.119 0.013 0.632 65 L N 0.849 122.196 121.223 0.208 0.000 2.345 65 L HA 0.260 4.685 4.340 0.141 0.000 0.274 65 L C -2.305 174.527 176.870 -0.063 0.000 0.999 65 L CA 0.265 55.156 54.840 0.085 0.000 0.849 65 L CB 1.105 43.146 42.059 -0.031 0.000 1.220 65 L HN -0.496 7.812 8.230 0.130 0.000 0.422 66 F N 5.047 124.998 119.950 0.002 0.000 2.691 66 F HA 0.349 4.960 4.527 0.017 -0.074 0.334 66 F C -1.760 174.040 175.800 0.000 0.000 1.107 66 F CA -1.380 56.624 58.000 0.007 0.000 0.991 66 F CB 4.973 43.976 39.000 0.005 0.000 1.400 66 F HN 1.007 9.408 8.300 0.328 0.096 0.503 67 V N -1.676 118.361 119.914 0.206 0.000 2.969 67 V HA 0.589 4.944 4.120 0.100 -0.175 0.304 67 V C -2.524 173.631 176.094 0.101 0.000 1.192 67 V CA -2.290 60.075 62.300 0.107 0.000 0.962 67 V CB 4.536 36.385 31.823 0.042 0.000 1.045 67 V HN 0.896 9.133 8.190 0.271 0.115 0.428 68 A N 5.435 128.305 122.820 0.083 0.000 2.331 68 A HA 0.468 4.985 4.320 0.125 -0.123 0.283 68 A C -0.559 177.024 177.584 -0.000 0.000 1.142 68 A CA -1.079 51.014 52.037 0.093 0.000 0.812 68 A CB 1.292 20.376 19.000 0.141 0.000 1.074 68 A HN 0.973 9.061 8.150 0.075 0.107 0.497 69 L N 3.348 124.497 121.223 -0.123 0.000 2.307 69 L HA -0.037 4.122 4.340 -0.302 0.000 0.211 69 L C -0.060 176.462 176.870 -0.579 0.000 1.099 69 L CA 2.157 56.707 54.840 -0.483 0.000 0.816 69 L CB 0.365 41.893 42.059 -0.884 0.000 0.952 69 L HN 0.924 9.025 8.230 -0.030 0.111 0.455 70 Y N -4.601 115.812 120.300 0.190 0.000 2.662 70 Y HA 0.155 4.793 4.550 0.147 0.000 0.335 70 Y C -1.245 174.802 175.900 0.244 0.000 1.066 70 Y CA -3.065 55.167 58.100 0.221 0.000 1.116 70 Y CB 2.637 41.280 38.460 0.304 0.000 1.308 70 Y HN -0.681 7.683 8.280 0.141 0.000 0.502 71 D N -0.225 120.396 120.400 0.368 0.000 2.365 71 D HA -0.054 4.888 4.640 0.234 -0.162 0.237 71 D C -1.592 174.845 176.300 0.230 0.000 1.190 71 D CA -0.047 54.101 54.000 0.247 0.000 0.867 71 D CB -0.905 39.987 40.800 0.154 0.000 1.050 71 D HN 0.072 8.665 8.370 0.371 0.000 0.491 72 F N 5.151 125.156 119.950 0.091 0.000 2.399 72 F HA 0.231 4.709 4.527 -0.081 0.000 0.334 72 F C -1.982 173.826 175.800 0.013 0.000 1.097 72 F CA -0.178 57.819 58.000 -0.005 0.000 1.076 72 F CB 2.486 41.476 39.000 -0.017 0.000 1.162 72 F HN 0.165 8.684 8.300 0.366 0.000 0.495 73 V N 7.719 127.422 119.914 -0.352 0.000 2.495 73 V HA 0.193 4.362 4.120 0.081 0.000 0.298 73 V C -1.701 174.372 176.094 -0.034 0.000 1.031 73 V CA -1.896 60.342 62.300 -0.102 0.000 0.871 73 V CB 3.128 34.862 31.823 -0.148 0.000 0.988 73 V HN 0.135 7.687 8.190 -1.064 0.000 0.432 74 A N 5.922 128.844 122.820 0.171 0.000 2.355 74 A HA 0.295 4.768 4.320 0.254 0.000 0.324 74 A C -1.015 176.625 177.584 0.095 0.000 1.117 74 A CA -1.146 51.018 52.037 0.212 0.000 0.785 74 A CB 1.840 20.998 19.000 0.264 0.000 1.254 74 A HN 0.152 8.394 8.150 0.153 0.000 0.453 75 S N 2.883 118.629 115.700 0.076 0.000 2.618 75 S HA 0.089 4.577 4.470 0.031 0.000 0.242 75 S C 0.959 175.581 174.600 0.037 0.000 0.972 75 S CA -0.137 58.087 58.200 0.041 0.000 1.004 75 S CB -0.115 63.101 63.200 0.026 0.000 0.778 75 S HN 0.838 9.208 8.310 0.100 0.000 0.459 76 G N 0.747 109.576 108.800 0.047 0.000 2.299 76 G HA2 -0.393 3.586 3.960 0.032 0.000 0.237 76 G HA3 -0.393 3.580 3.960 0.023 0.000 0.237 76 G C -0.019 174.897 174.900 0.027 0.000 1.027 76 G CA 0.044 45.163 45.100 0.032 0.000 0.619 76 G HN 0.273 8.503 8.290 0.066 0.099 0.513 77 D N 0.466 120.883 120.400 0.028 0.000 2.111 77 D HA -0.114 4.527 4.640 0.002 0.000 0.247 77 D C 0.568 176.876 176.300 0.013 0.000 1.266 77 D CA -0.323 53.682 54.000 0.009 0.000 0.959 77 D CB 0.346 41.146 40.800 -0.001 0.000 1.258 77 D HN -0.328 7.959 8.370 0.036 0.104 0.534 78 N N -2.474 116.214 118.700 -0.020 0.000 2.258 78 N HA -0.270 4.546 4.740 0.127 0.000 0.187 78 N C -0.429 175.145 175.510 0.107 0.000 1.012 78 N CA 2.098 55.183 53.050 0.059 0.000 0.870 78 N CB 0.185 38.574 38.487 -0.164 0.000 0.977 78 N HN 0.157 8.499 8.380 -0.064 0.000 0.434 79 T N -4.974 109.583 114.554 0.005 0.000 2.828 79 T HA -0.081 4.493 4.350 -0.023 -0.238 0.290 79 T C -0.713 174.036 174.700 0.081 0.000 1.019 79 T CA -0.043 62.087 62.100 0.050 0.000 1.031 79 T CB 0.684 69.711 68.868 0.266 0.000 1.001 79 T HN -0.635 7.555 8.240 -0.015 0.041 0.531 80 L N 1.734 123.001 121.223 0.073 0.000 2.441 80 L HA 0.341 4.726 4.340 0.075 0.000 0.270 80 L C -1.394 175.571 176.870 0.158 0.000 0.973 80 L CA -0.928 53.955 54.840 0.071 0.000 0.842 80 L CB 3.360 45.411 42.059 -0.013 0.000 1.239 80 L HN -0.276 7.964 8.230 0.016 0.000 0.406 81 S N 5.884 121.685 115.700 0.169 0.000 2.571 81 S HA -0.178 4.638 4.470 0.294 -0.170 0.297 81 S C -0.100 174.593 174.600 0.154 0.000 1.234 81 S CA 1.205 59.519 58.200 0.190 0.000 1.120 81 S CB -0.126 63.140 63.200 0.111 0.000 0.923 81 S HN 0.018 8.404 8.310 0.126 0.000 0.504 82 I N -0.378 120.316 120.570 0.207 0.000 2.828 82 I HA 0.471 4.704 4.170 0.105 0.000 0.302 82 I C -0.933 175.282 176.117 0.165 0.000 1.101 82 I CA -1.948 59.443 61.300 0.151 0.000 1.031 82 I CB 3.833 41.907 38.000 0.124 0.000 1.231 82 I HN 0.659 8.942 8.210 0.318 0.118 0.427 83 T N 0.908 115.534 114.554 0.120 0.000 2.814 83 T HA 0.108 4.533 4.350 0.125 0.000 0.284 83 T C -0.726 174.051 174.700 0.129 0.000 0.998 83 T CA -1.033 61.136 62.100 0.115 0.000 0.935 83 T CB 0.881 69.796 68.868 0.079 0.000 1.167 83 T HN 0.181 8.479 8.240 0.096 0.000 0.545 84 K N -2.364 118.106 120.400 0.117 0.000 2.118 84 K HA -0.203 4.312 4.320 0.123 -0.121 0.267 84 K C 0.961 177.591 176.600 0.051 0.000 0.991 84 K CA -0.289 56.058 56.287 0.101 0.000 0.916 84 K CB 0.511 33.076 32.500 0.109 0.000 1.041 84 K HN -0.134 8.179 8.250 0.106 0.000 0.455 85 G N 1.356 110.167 108.800 0.018 0.000 2.155 85 G HA2 -0.500 3.481 3.960 -0.015 0.000 0.257 85 G HA3 -0.500 3.462 3.960 0.004 0.000 0.257 85 G C -1.036 173.876 174.900 0.021 0.000 0.983 85 G CA 0.406 45.508 45.100 0.005 0.000 0.676 85 G HN 0.702 8.890 8.290 0.001 0.103 0.528 86 E N 0.639 120.862 120.200 0.039 0.000 2.277 86 E HA 0.111 4.480 4.350 0.032 0.000 0.274 86 E C -1.364 175.262 176.600 0.044 0.000 1.022 86 E CA -1.337 55.088 56.400 0.041 0.000 0.853 86 E CB 2.121 31.851 29.700 0.051 0.000 1.086 86 E HN -0.430 7.903 8.360 0.051 0.058 0.397 87 K N 3.367 123.790 120.400 0.038 0.000 2.227 87 K HA 0.304 4.802 4.320 0.061 -0.142 0.280 87 K C -0.727 175.904 176.600 0.052 0.000 1.041 87 K CA -0.796 55.519 56.287 0.047 0.000 0.905 87 K CB 0.215 32.734 32.500 0.032 0.000 1.068 87 K HN 0.134 8.403 8.250 0.031 0.000 0.470 88 L N 2.289 123.560 121.223 0.079 0.000 2.354 88 L HA 0.356 4.712 4.340 0.027 0.000 0.264 88 L C -1.056 175.870 176.870 0.093 0.000 1.008 88 L CA -1.732 53.139 54.840 0.052 0.000 0.819 88 L CB 3.853 45.919 42.059 0.012 0.000 1.339 88 L HN 0.629 8.790 8.230 0.117 0.139 0.420 89 R N 1.069 121.587 120.500 0.030 0.000 2.230 89 R HA 0.223 4.763 4.340 0.172 -0.097 0.337 89 R C -0.824 175.426 176.300 -0.083 0.000 1.063 89 R CA -0.957 55.173 56.100 0.049 0.000 0.935 89 R CB 0.137 30.448 30.300 0.018 0.000 1.121 89 R HN 0.725 8.880 8.270 -0.010 0.110 0.486 90 V N 6.395 126.202 119.914 -0.179 0.000 2.387 90 V HA 0.090 4.131 4.120 -0.516 -0.230 0.260 90 V C -0.097 175.782 176.094 -0.359 0.000 1.054 90 V CA -0.035 61.916 62.300 -0.581 0.000 0.967 90 V CB -0.633 30.288 31.823 -1.503 0.000 1.036 90 V HN 0.373 8.620 8.190 0.095 0.000 0.481 91 L N 1.615 122.663 121.223 -0.291 0.000 3.014 91 L HA 0.507 4.823 4.340 -0.041 0.000 0.263 91 L C -0.568 176.206 176.870 -0.159 0.000 1.207 91 L CA -1.633 53.122 54.840 -0.142 0.000 1.017 91 L CB -0.291 41.710 42.059 -0.097 0.000 1.360 91 L HN -0.033 7.987 8.230 -0.350 0.000 0.560 92 G N -2.120 106.487 108.800 -0.321 0.000 2.759 92 G HA2 0.199 4.141 3.960 -0.030 0.000 0.297 92 G HA3 0.199 4.182 3.960 -0.343 -0.229 0.297 92 G C -3.112 171.584 174.900 -0.339 0.000 1.434 92 G CA 0.432 45.386 45.100 -0.244 0.000 0.980 92 G HN -0.837 7.077 8.290 -0.517 0.065 0.531 93 Y N -0.085 120.248 120.300 0.054 0.000 2.665 93 Y HA 0.410 5.081 4.550 0.203 0.000 0.336 93 Y C -0.916 175.171 175.900 0.310 0.000 1.085 93 Y CA -1.242 56.962 58.100 0.172 0.000 1.096 93 Y CB 4.197 42.716 38.460 0.099 0.000 1.301 93 Y HN 0.102 8.541 8.280 0.266 0.000 0.493 94 N N -0.068 118.928 118.700 0.493 0.000 2.482 94 N HA 0.085 5.040 4.740 0.358 0.000 0.279 94 N C -0.086 175.597 175.510 0.288 0.000 1.182 94 N CA -0.655 52.614 53.050 0.365 0.000 0.969 94 N CB 1.678 40.357 38.487 0.321 0.000 1.201 94 N HN 0.368 9.063 8.380 0.525 0.000 0.523 95 H N 0.569 119.724 119.070 0.142 0.000 2.457 95 H HA -0.092 4.522 4.556 0.098 0.000 0.294 95 H C 0.536 175.914 175.328 0.083 0.000 1.064 95 H CA 2.080 58.187 56.048 0.097 0.000 1.330 95 H CB 0.434 30.237 29.762 0.068 0.000 1.395 95 H HN 0.427 8.892 8.280 0.308 0.000 0.541 96 N N -2.345 116.392 118.700 0.062 0.000 2.322 96 N HA 0.044 4.720 4.740 -0.106 0.000 0.181 96 N C -0.513 175.016 175.510 0.032 0.000 1.088 96 N CA 0.326 53.373 53.050 -0.004 0.000 0.885 96 N CB 1.153 39.666 38.487 0.044 0.000 1.013 96 N HN 0.156 9.014 8.380 0.162 -0.381 0.472 97 G N -1.787 107.079 108.800 0.110 0.000 2.149 97 G HA2 -0.296 3.812 3.960 0.247 0.000 0.235 97 G HA3 -0.296 3.720 3.960 0.093 0.000 0.235 97 G C -0.643 174.341 174.900 0.141 0.000 1.018 97 G CA 0.517 45.707 45.100 0.151 0.000 0.728 97 G HN -0.207 8.058 8.290 0.157 0.119 0.508 98 E N -2.572 117.700 120.200 0.120 0.000 2.127 98 E HA 0.004 4.351 4.350 -0.005 0.000 0.191 98 E C -0.079 176.500 176.600 -0.034 0.000 0.964 98 E CA 0.686 57.091 56.400 0.008 0.000 0.832 98 E CB 0.719 30.384 29.700 -0.058 0.000 0.790 98 E HN 0.088 8.538 8.360 0.150 0.000 0.465 99 W N -2.749 118.620 121.300 0.115 0.000 2.497 99 W HA -0.042 4.695 4.660 0.128 0.000 0.359 99 W C -1.622 175.045 176.519 0.246 0.000 1.131 99 W CA -0.105 57.336 57.345 0.159 0.000 1.280 99 W CB 2.713 32.173 29.460 0.000 0.000 1.319 99 W HN -0.437 7.941 8.180 0.329 0.000 0.626 100 C N -0.367 119.310 119.300 0.629 0.000 2.505 100 C HA 0.379 4.833 4.460 -0.195 -0.112 0.342 100 C C -1.588 173.289 174.990 -0.189 0.000 1.121 100 C CA -1.994 57.033 59.018 0.016 0.000 1.306 100 C CB 2.579 30.206 27.740 -0.187 0.000 1.897 100 C HN 0.934 9.665 8.230 0.980 0.087 0.446 101 E N 6.907 126.703 120.200 -0.673 0.000 2.070 101 E HA 0.280 4.084 4.350 -1.181 -0.163 0.282 101 E C -1.378 174.827 176.600 -0.658 0.000 1.104 101 E CA -0.404 55.377 56.400 -1.032 0.000 0.876 101 E CB 1.237 30.140 29.700 -1.328 0.000 1.055 101 E HN 0.757 8.613 8.360 -0.645 0.117 0.401 102 A N 6.746 129.271 122.820 -0.492 0.000 2.306 102 A HA 0.287 4.517 4.320 -0.361 -0.127 0.330 102 A C -2.327 175.095 177.584 -0.271 0.000 1.146 102 A CA -1.681 50.154 52.037 -0.336 0.000 0.827 102 A CB 3.354 22.221 19.000 -0.222 0.000 1.178 102 A HN 1.117 8.889 8.150 -0.478 0.092 0.490 103 Q N 0.504 120.194 119.800 -0.183 0.000 2.315 103 Q HA 0.944 5.395 4.340 -0.145 -0.199 0.273 103 Q C -1.022 174.933 176.000 -0.074 0.000 1.053 103 Q CA -1.229 54.493 55.803 -0.135 0.000 0.817 103 Q CB 4.708 33.364 28.738 -0.136 0.000 1.326 103 Q HN 0.401 8.523 8.270 -0.157 0.053 0.423 104 T N 3.753 118.272 114.554 -0.058 0.000 2.618 104 T HA 0.450 4.787 4.350 -0.021 0.000 0.286 104 T C 1.039 175.724 174.700 -0.026 0.000 1.027 104 T CA -2.656 59.426 62.100 -0.030 0.000 1.063 104 T CB 2.843 71.701 68.868 -0.018 0.000 1.440 104 T HN 0.979 9.057 8.240 -0.068 0.121 0.505 105 K N -0.794 119.597 120.400 -0.015 0.000 2.211 105 K HA -0.252 4.060 4.320 -0.014 0.000 0.204 105 K C 0.819 177.410 176.600 -0.015 0.000 1.047 105 K CA 2.522 58.802 56.287 -0.012 0.000 0.935 105 K CB -0.829 31.668 32.500 -0.006 0.000 0.728 105 K HN 0.155 8.399 8.250 -0.009 0.000 0.452 106 N N -1.356 117.334 118.700 -0.016 0.000 2.376 106 N HA -0.095 4.638 4.740 -0.012 0.000 0.177 106 N C -0.471 175.024 175.510 -0.026 0.000 1.024 106 N CA 0.448 53.488 53.050 -0.015 0.000 0.893 106 N CB 1.192 39.673 38.487 -0.009 0.000 0.980 106 N HN -0.401 7.933 8.380 -0.015 0.037 0.439 107 G N -2.501 106.276 108.800 -0.039 0.000 2.302 107 G HA2 -0.209 3.719 3.960 -0.054 0.000 0.264 107 G HA3 -0.209 3.720 3.960 -0.051 0.000 0.264 107 G C -2.726 172.123 174.900 -0.086 0.000 1.335 107 G CA -0.505 44.562 45.100 -0.056 0.000 0.982 107 G HN -0.950 7.200 8.290 -0.038 0.117 0.473 108 Q N 0.451 120.184 119.800 -0.113 0.000 2.193 108 Q HA 0.746 5.114 4.340 -0.190 -0.142 0.246 108 Q C -0.482 175.401 176.000 -0.195 0.000 0.959 108 Q CA -0.603 55.091 55.803 -0.181 0.000 0.904 108 Q CB 1.791 30.398 28.738 -0.220 0.000 1.238 108 Q HN 0.244 8.455 8.270 -0.098 0.000 0.469 109 G N -2.550 106.073 108.800 -0.295 0.000 2.632 109 G HA2 0.349 4.189 3.960 -0.200 0.000 0.292 109 G HA3 0.349 4.208 3.960 -0.168 0.000 0.292 109 G C -3.311 171.348 174.900 -0.401 0.000 1.465 109 G CA 0.244 45.188 45.100 -0.259 0.000 0.824 109 G HN 0.570 8.633 8.290 -0.379 0.000 0.509 110 W N 1.703 122.824 121.300 -0.297 0.000 2.311 110 W HA 0.245 4.712 4.660 -0.320 0.000 0.317 110 W C -0.509 175.832 176.519 -0.296 0.000 1.065 110 W CA -0.670 56.414 57.345 -0.435 0.000 1.364 110 W CB 1.419 30.360 29.460 -0.865 0.000 1.233 110 W HN -0.128 8.012 8.180 -0.066 0.000 0.409 111 V N -0.217 119.818 119.914 0.201 0.000 2.581 111 V HA 0.643 4.563 4.120 -0.333 0.000 0.303 111 V C -2.153 174.133 176.094 0.320 0.000 1.041 111 V CA -4.261 58.080 62.300 0.069 0.000 0.907 111 V CB 1.626 33.385 31.823 -0.106 0.000 0.994 111 V HN 1.033 9.196 8.190 0.128 0.104 0.442 112 P HA -0.008 3.932 4.420 -0.799 0.000 0.270 112 P C -0.328 176.995 177.300 0.039 0.000 1.216 112 P CA 0.488 63.435 63.100 -0.255 0.000 0.788 112 P CB 0.715 32.423 31.700 0.013 0.000 0.883 113 S N -1.969 113.739 115.700 0.014 0.000 2.470 113 S HA -0.079 4.474 4.470 0.138 0.000 0.225 113 S C 0.251 174.932 174.600 0.134 0.000 1.006 113 S CA 1.965 60.230 58.200 0.109 0.000 0.934 113 S CB 0.456 63.722 63.200 0.109 0.000 0.778 113 S HN 0.328 8.569 8.310 -0.115 0.000 0.517 114 N N -1.496 117.284 118.700 0.132 0.000 2.436 114 N HA -0.096 4.709 4.740 0.109 0.000 0.178 114 N C 0.855 176.484 175.510 0.199 0.000 1.026 114 N CA 0.657 53.776 53.050 0.115 0.000 0.880 114 N CB -0.273 38.220 38.487 0.011 0.000 1.061 114 N HN -0.117 8.307 8.380 0.130 0.034 0.434 115 Y N -2.186 118.253 120.300 0.231 0.000 2.465 115 Y HA -0.259 4.767 4.550 0.794 0.000 0.289 115 Y C -0.416 175.630 175.900 0.243 0.000 1.150 115 Y CA 2.184 60.532 58.100 0.413 0.000 1.293 115 Y CB -0.154 38.535 38.460 0.381 0.000 0.977 115 Y HN -0.132 8.441 8.280 0.490 0.000 0.556 116 I N -10.080 110.660 120.570 0.283 0.000 2.797 116 I HA 0.764 5.150 4.170 0.177 -0.110 0.307 116 I C -1.539 174.701 176.117 0.205 0.000 1.033 116 I CA -2.067 59.353 61.300 0.200 0.000 1.071 116 I CB 3.901 41.989 38.000 0.146 0.000 1.255 116 I HN -0.984 7.330 8.210 0.272 0.058 0.445 117 T N 1.596 116.287 114.554 0.229 0.000 2.957 117 T HA 0.457 4.990 4.350 0.304 0.000 0.336 117 T C -2.563 172.239 174.700 0.170 0.000 1.462 117 T CA -3.230 59.003 62.100 0.221 0.000 1.073 117 T CB 1.932 70.852 68.868 0.088 0.000 1.319 117 T HN 0.824 9.084 8.240 0.219 0.111 0.485 118 P HA -0.076 3.893 4.420 -0.984 -0.139 0.267 118 P C -0.359 176.813 177.300 -0.212 0.000 1.201 118 P CA -0.024 62.799 63.100 -0.461 0.000 0.775 118 P CB 0.366 31.773 31.700 -0.488 0.000 0.854 119 V N -1.911 117.869 119.914 -0.223 0.000 3.376 119 V HA -0.144 3.936 4.120 -0.068 0.000 0.303 119 V C 0.248 176.282 176.094 -0.100 0.000 1.100 119 V CA -0.353 61.881 62.300 -0.110 0.000 1.126 119 V CB 0.734 32.507 31.823 -0.084 0.000 1.085 119 V HN -0.401 7.588 8.190 -0.337 0.000 0.480 120 N N 2.608 121.269 118.700 -0.064 0.000 2.416 120 N HA -0.070 4.636 4.740 -0.056 0.000 0.265 120 N C -0.711 174.766 175.510 -0.054 0.000 1.195 120 N CA 0.858 53.876 53.050 -0.053 0.000 0.943 120 N CB -0.026 38.439 38.487 -0.037 0.000 1.115 120 N HN 0.098 8.447 8.380 -0.051 0.000 0.481 121 S N 0.000 115.665 115.700 -0.059 0.000 2.498 121 S HA 0.000 4.442 4.470 -0.047 0.000 0.327 121 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 121 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 121 S HN 0.000 8.273 8.310 -0.062 0.000 0.517