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 2djb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNLS ELTPYILCSI CKGYLIDATT ITECLHTFCK SCIVRHFYYS DATA SEQUENCE NRCPKCNIVV HQTQPLSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 1 G C 0.000 174.903 174.900 0.005 0.000 0.000 1 G CA 0.000 45.102 45.100 0.004 0.000 0.000 2 S N 2.308 118.011 115.700 0.005 0.000 2.370 2 S HA -0.052 4.421 4.470 0.005 0.000 0.214 2 S C 0.600 175.204 174.600 0.007 0.000 1.033 2 S CA 0.187 58.390 58.200 0.006 0.000 0.941 2 S CB 0.285 63.488 63.200 0.005 0.000 0.886 2 S HN 0.161 8.474 8.310 0.005 0.000 0.521 3 S N 2.271 117.975 115.700 0.007 0.000 3.486 3 S HA -0.246 4.229 4.470 0.009 0.000 0.371 3 S C -0.655 173.951 174.600 0.010 0.000 1.001 3 S CA 0.292 58.497 58.200 0.009 0.000 1.164 3 S CB -0.577 62.629 63.200 0.009 0.000 0.911 3 S HN -0.132 8.182 8.310 0.007 0.000 0.472 4 G N -0.127 108.679 108.800 0.010 0.000 2.422 4 G HA2 0.244 4.212 3.960 0.014 0.000 0.317 4 G HA3 0.244 4.210 3.960 0.011 0.000 0.317 4 G C -1.157 173.751 174.900 0.013 0.000 1.210 4 G CA -0.265 44.843 45.100 0.012 0.000 0.930 4 G HN -0.209 8.077 8.290 0.009 0.010 0.468 5 S N 2.017 117.727 115.700 0.016 0.000 2.614 5 S HA 0.328 4.807 4.470 0.014 0.000 0.275 5 S C -1.284 173.330 174.600 0.023 0.000 1.161 5 S CA 0.083 58.293 58.200 0.017 0.000 0.969 5 S CB 1.717 64.926 63.200 0.014 0.000 1.059 5 S HN 0.224 8.545 8.310 0.019 0.000 0.482 6 S N 2.192 117.906 115.700 0.023 0.000 2.627 6 S HA 0.329 4.821 4.470 0.036 0.000 0.268 6 S C -1.316 173.299 174.600 0.026 0.000 1.130 6 S CA -0.198 58.021 58.200 0.032 0.000 0.819 6 S CB 1.042 64.265 63.200 0.040 0.000 1.100 6 S HN 0.028 8.349 8.310 0.018 0.000 0.465 7 G N 1.144 109.963 108.800 0.032 0.000 2.599 7 G HA2 -0.142 3.834 3.960 0.027 0.000 0.235 7 G HA3 -0.142 3.828 3.960 0.018 0.000 0.235 7 G C -1.733 173.181 174.900 0.023 0.000 3.235 7 G CA 0.142 45.257 45.100 0.025 0.000 0.824 7 G HN 0.153 8.469 8.290 0.043 0.000 0.510 8 N N 0.818 119.539 118.700 0.035 0.000 2.430 8 N HA 0.299 5.048 4.740 0.015 0.000 0.290 8 N C -1.502 174.034 175.510 0.044 0.000 1.063 8 N CA -0.119 52.948 53.050 0.028 0.000 0.883 8 N CB 1.556 40.050 38.487 0.013 0.000 1.465 8 N HN -0.098 8.312 8.380 0.050 0.000 0.493 9 L N 1.316 122.557 121.223 0.030 0.000 2.436 9 L HA 0.325 4.695 4.340 0.049 0.000 0.268 9 L C -0.472 176.413 176.870 0.024 0.000 0.974 9 L CA 0.371 55.232 54.840 0.034 0.000 0.826 9 L CB 1.212 43.287 42.059 0.026 0.000 1.291 9 L HN 0.226 8.467 8.230 0.019 0.000 0.406 10 S N 1.754 117.472 115.700 0.030 0.000 2.671 10 S HA 0.141 4.620 4.470 0.015 0.000 0.277 10 S C -1.421 173.195 174.600 0.026 0.000 1.165 10 S CA -0.389 57.824 58.200 0.022 0.000 0.822 10 S CB 1.541 64.750 63.200 0.015 0.000 1.150 10 S HN -0.003 8.332 8.310 0.043 0.000 0.479 11 E N 2.370 122.582 120.200 0.020 0.000 2.207 11 E HA 0.440 4.806 4.350 0.027 0.000 0.250 11 E C -1.487 175.126 176.600 0.021 0.000 0.890 11 E CA -0.087 56.326 56.400 0.022 0.000 0.749 11 E CB 0.058 29.767 29.700 0.016 0.000 1.193 11 E HN 0.221 8.590 8.360 0.015 0.000 0.423 12 L N 3.181 124.423 121.223 0.031 0.000 2.630 12 L HA 0.355 4.706 4.340 0.019 0.000 0.258 12 L C -1.320 175.578 176.870 0.047 0.000 1.072 12 L CA -1.182 53.676 54.840 0.029 0.000 0.885 12 L CB 2.738 44.813 42.059 0.026 0.000 1.502 12 L HN -0.074 8.179 8.230 0.038 0.000 0.406 13 T N -0.845 113.735 114.554 0.043 0.000 2.800 13 T HA -0.081 4.320 4.350 0.086 0.000 0.283 13 T C -0.141 174.648 174.700 0.148 0.000 0.999 13 T CA -0.852 61.297 62.100 0.081 0.000 1.176 13 T CB -0.083 68.795 68.868 0.017 0.000 0.973 13 T HN -0.161 8.092 8.240 0.021 0.000 0.519 14 P HA -0.033 4.435 4.420 0.080 0.000 0.239 14 P C -0.018 177.347 177.300 0.109 0.000 1.184 14 P CA 0.916 64.089 63.100 0.121 0.000 0.760 14 P CB 0.032 31.774 31.700 0.071 0.000 0.884 15 Y N -1.839 118.445 120.300 -0.027 0.000 2.395 15 Y HA -0.199 4.313 4.550 -0.065 0.000 0.293 15 Y C 0.951 176.815 175.900 -0.059 0.000 1.123 15 Y CA 1.279 59.349 58.100 -0.049 0.000 1.227 15 Y CB -0.714 37.724 38.460 -0.038 0.000 1.012 15 Y HN -0.411 8.048 8.280 0.489 0.114 0.552 16 I N -4.754 115.893 120.570 0.129 0.000 2.227 16 I HA -0.426 3.781 4.170 0.061 0.000 0.250 16 I C 0.518 176.654 176.117 0.031 0.000 1.087 16 I CA 2.425 63.769 61.300 0.074 0.000 1.352 16 I CB -0.308 37.748 38.000 0.095 0.000 1.043 16 I HN -0.821 7.463 8.210 0.159 0.022 0.425 17 L N -4.459 116.763 121.223 -0.001 0.000 2.503 17 L HA -0.121 4.467 4.340 -0.029 -0.266 0.287 17 L C 0.060 176.859 176.870 -0.118 0.000 1.252 17 L CA 0.298 55.103 54.840 -0.058 0.000 0.835 17 L CB 0.273 42.273 42.059 -0.099 0.000 1.099 17 L HN -0.873 7.339 8.230 0.010 0.025 0.516 18 C N 1.042 120.273 119.300 -0.115 0.000 2.329 18 C HA 0.157 4.452 4.460 -0.276 0.000 0.329 18 C C 0.529 175.442 174.990 -0.128 0.000 1.275 18 C CA -1.034 57.892 59.018 -0.153 0.000 1.726 18 C CB 1.032 28.741 27.740 -0.051 0.000 2.291 18 C HN 0.009 8.185 8.230 -0.090 0.000 0.514 19 S N 6.878 122.472 115.700 -0.177 0.000 2.469 19 S HA -0.269 4.148 4.470 -0.089 0.000 0.238 19 S C 0.052 174.696 174.600 0.073 0.000 0.998 19 S CA 3.434 61.612 58.200 -0.037 0.000 0.957 19 S CB 0.024 63.252 63.200 0.045 0.000 0.764 19 S HN 0.768 8.829 8.310 -0.413 0.000 0.514 20 I N -2.914 117.736 120.570 0.133 0.000 2.834 20 I HA -0.079 4.142 4.170 0.085 0.000 0.239 20 I C 0.537 176.683 176.117 0.049 0.000 1.073 20 I CA 1.353 62.718 61.300 0.109 0.000 1.459 20 I CB 0.847 38.941 38.000 0.157 0.000 1.288 20 I HN -0.868 7.380 8.210 0.145 0.049 0.455 21 C N -2.444 116.884 119.300 0.047 0.000 2.419 21 C HA -0.082 4.390 4.460 0.021 0.000 0.281 21 C C 0.315 175.291 174.990 -0.023 0.000 1.336 21 C CA 0.441 59.469 59.018 0.017 0.000 1.770 21 C CB -0.479 27.277 27.740 0.027 0.000 1.929 21 C HN -0.258 8.017 8.230 0.074 0.000 0.509 22 K N -3.529 116.847 120.400 -0.040 0.000 3.160 22 K HA -0.352 4.059 4.320 -0.084 -0.141 0.280 22 K C -0.800 175.730 176.600 -0.118 0.000 1.154 22 K CA 1.025 57.267 56.287 -0.075 0.000 0.822 22 K CB -2.582 29.881 32.500 -0.063 0.000 1.239 22 K HN 0.214 8.312 8.250 -0.028 0.135 0.489 23 G N -2.995 105.729 108.800 -0.126 0.000 3.321 23 G HA2 0.125 3.886 3.960 -0.331 0.000 0.169 23 G HA3 0.125 3.940 3.960 -0.242 0.000 0.169 23 G C -2.073 172.708 174.900 -0.197 0.000 1.153 23 G CA -0.501 44.452 45.100 -0.246 0.000 1.007 23 G HN -0.041 8.166 8.290 -0.079 0.036 0.668 24 Y N -1.012 119.282 120.300 -0.009 0.000 2.374 24 Y HA 0.319 4.861 4.550 -0.012 0.000 0.322 24 Y C 0.317 176.215 175.900 -0.003 0.000 1.275 24 Y CA -0.901 57.195 58.100 -0.007 0.000 1.307 24 Y CB 1.022 39.482 38.460 -0.001 0.000 1.282 24 Y HN -0.181 8.012 8.280 -0.145 0.000 0.509 25 L N -0.153 121.185 121.223 0.191 0.000 2.365 25 L HA 0.202 4.597 4.340 0.091 0.000 0.267 25 L C 0.039 176.959 176.870 0.082 0.000 1.033 25 L CA -1.081 53.819 54.840 0.101 0.000 0.802 25 L CB 0.952 43.049 42.059 0.064 0.000 1.267 25 L HN 0.149 8.508 8.230 0.216 0.000 0.457 26 I N -0.419 120.191 120.570 0.067 0.000 3.623 26 I HA -0.096 4.100 4.170 0.044 0.000 0.253 26 I C 0.026 176.170 176.117 0.044 0.000 1.144 26 I CA 1.734 63.066 61.300 0.053 0.000 1.461 26 I CB 0.427 38.462 38.000 0.058 0.000 1.575 26 I HN 0.084 8.336 8.210 0.070 0.000 0.445 27 D N 0.947 121.379 120.400 0.053 0.000 2.201 27 D HA -0.084 4.580 4.640 0.041 0.000 0.209 27 D C -0.288 176.040 176.300 0.048 0.000 0.961 27 D CA 0.324 54.354 54.000 0.050 0.000 0.861 27 D CB 0.443 41.279 40.800 0.060 0.000 0.997 27 D HN -0.191 8.217 8.370 0.063 0.000 0.486 28 A N -2.843 120.010 122.820 0.055 0.000 2.971 28 A HA -0.337 4.010 4.320 0.046 0.000 0.280 28 A C -1.085 176.535 177.584 0.060 0.000 1.430 28 A CA 0.674 52.741 52.037 0.049 0.000 0.749 28 A CB -1.681 17.339 19.000 0.033 0.000 1.038 28 A HN -0.203 7.986 8.150 0.064 0.000 0.510 29 T N 1.671 116.276 114.554 0.086 0.000 2.738 29 T HA -0.089 4.307 4.350 0.077 0.000 0.293 29 T C -0.554 174.220 174.700 0.124 0.000 0.913 29 T CA 1.719 63.879 62.100 0.100 0.000 1.103 29 T CB 0.336 69.274 68.868 0.117 0.000 0.880 29 T HN -0.384 7.914 8.240 0.097 0.000 0.526 30 T N 9.651 124.263 114.554 0.096 0.000 2.837 30 T HA 0.466 5.112 4.350 0.132 -0.217 0.285 30 T C -0.134 174.632 174.700 0.110 0.000 0.984 30 T CA 0.074 62.236 62.100 0.103 0.000 1.049 30 T CB 1.403 70.308 68.868 0.061 0.000 0.947 30 T HN 0.212 8.496 8.240 0.074 0.000 0.472 31 I N 5.391 126.046 120.570 0.141 0.000 2.638 31 I HA -0.133 4.110 4.170 0.121 0.000 0.286 31 I C 0.293 176.437 176.117 0.046 0.000 1.088 31 I CA 0.565 61.934 61.300 0.115 0.000 1.397 31 I CB 0.364 38.454 38.000 0.149 0.000 1.414 31 I HN 0.444 8.763 8.210 0.182 0.000 0.566 32 T N 5.621 120.191 114.554 0.026 0.000 3.188 32 T HA -0.101 4.248 4.350 -0.002 0.000 0.250 32 T C -0.183 174.504 174.700 -0.021 0.000 1.077 32 T CA 2.552 64.651 62.100 -0.001 0.000 0.967 32 T CB 0.069 68.936 68.868 -0.002 0.000 1.006 32 T HN 0.561 8.936 8.240 0.036 -0.113 0.552 33 E N 0.105 120.288 120.200 -0.028 0.000 2.176 33 E HA -0.003 4.317 4.350 -0.049 0.000 0.194 33 E C -0.153 176.399 176.600 -0.080 0.000 0.947 33 E CA 1.025 57.395 56.400 -0.051 0.000 0.960 33 E CB 0.189 29.855 29.700 -0.057 0.000 1.002 33 E HN 0.087 8.352 8.360 -0.007 0.091 0.479 34 C N -3.102 116.124 119.300 -0.123 0.000 2.791 34 C HA 0.233 4.565 4.460 -0.212 0.000 0.270 34 C C -0.549 174.170 174.990 -0.453 0.000 1.257 34 C CA -1.422 57.417 59.018 -0.299 0.000 1.699 34 C CB -0.457 27.062 27.740 -0.368 0.000 1.904 34 C HN 0.050 8.236 8.230 -0.073 0.000 0.603 35 L N -1.582 119.513 121.223 -0.213 0.000 3.601 35 L HA -0.352 4.209 4.340 -0.038 -0.243 0.469 35 L C -1.328 175.490 176.870 -0.087 0.000 1.294 35 L CA 0.873 55.642 54.840 -0.119 0.000 0.829 35 L CB -2.582 39.419 42.059 -0.097 0.000 1.628 35 L HN -0.218 7.876 8.230 -0.120 0.064 0.868 36 H N -1.732 117.398 119.070 0.101 0.000 2.529 36 H HA 0.170 4.748 4.556 0.037 0.000 0.348 36 H C -0.698 174.655 175.328 0.040 0.000 1.152 36 H CA -1.830 54.269 56.048 0.085 0.000 1.202 36 H CB 3.017 32.908 29.762 0.216 0.000 1.562 36 H HN -0.374 7.961 8.280 0.091 0.000 0.515 37 T N 4.277 118.815 114.554 -0.026 0.000 2.771 37 T HA 0.038 4.405 4.350 0.027 0.000 0.291 37 T C -1.523 172.911 174.700 -0.443 0.000 0.954 37 T CA 0.975 63.003 62.100 -0.120 0.000 1.045 37 T CB 0.290 69.098 68.868 -0.101 0.000 0.917 37 T HN 0.471 8.676 8.240 -0.057 0.000 0.484 38 F N 4.847 124.820 119.950 0.038 0.000 2.604 38 F HA 0.235 4.761 4.527 -0.002 0.000 0.316 38 F C -0.600 175.214 175.800 0.023 0.000 1.136 38 F CA -0.979 57.026 58.000 0.008 0.000 0.989 38 F CB 4.147 43.128 39.000 -0.033 0.000 1.258 38 F HN 0.077 8.464 8.300 0.144 0.000 0.451 39 C N 5.318 124.746 119.300 0.212 0.000 2.611 39 C HA -0.109 4.419 4.460 0.114 0.000 0.416 39 C C 1.380 176.456 174.990 0.143 0.000 1.366 39 C CA 1.313 60.417 59.018 0.144 0.000 1.761 39 C CB -0.485 27.327 27.740 0.120 0.000 2.619 39 C HN 0.928 9.289 8.230 0.219 0.000 0.606 40 K N 5.268 125.736 120.400 0.114 0.000 2.032 40 K HA -0.528 3.859 4.320 0.112 0.000 0.218 40 K C 1.586 178.249 176.600 0.105 0.000 1.054 40 K CA 4.082 60.432 56.287 0.104 0.000 0.941 40 K CB -0.564 31.985 32.500 0.083 0.000 0.720 40 K HN 0.631 8.941 8.250 0.100 0.000 0.449 41 S N -1.648 114.114 115.700 0.104 0.000 2.382 41 S HA -0.220 4.323 4.470 0.122 0.000 0.228 41 S C 2.317 176.989 174.600 0.120 0.000 1.027 41 S CA 3.256 61.524 58.200 0.114 0.000 0.991 41 S CB -0.894 62.369 63.200 0.105 0.000 0.823 41 S HN 0.249 8.618 8.310 0.098 0.000 0.469 42 C N 1.861 121.230 119.300 0.116 0.000 2.491 42 C HA -0.220 4.306 4.460 0.110 0.000 0.283 42 C C 2.026 177.034 174.990 0.029 0.000 1.238 42 C CA 3.793 62.875 59.018 0.106 0.000 1.735 42 C CB -1.301 26.537 27.740 0.164 0.000 2.080 42 C HN -0.305 7.895 8.230 0.120 0.102 0.463 43 I N 0.286 120.852 120.570 -0.007 0.000 2.264 43 I HA -0.426 3.439 4.170 -0.508 0.000 0.248 43 I C 1.491 177.575 176.117 -0.055 0.000 1.111 43 I CA 3.130 64.316 61.300 -0.190 0.000 1.382 43 I CB 0.062 38.041 38.000 -0.037 0.000 1.060 43 I HN 0.272 8.538 8.210 0.093 0.000 0.418 44 V N -0.052 119.914 119.914 0.087 0.000 2.358 44 V HA -0.521 3.689 4.120 0.151 0.000 0.246 44 V C 1.786 177.890 176.094 0.016 0.000 1.047 44 V CA 4.592 66.936 62.300 0.072 0.000 1.035 44 V CB -0.339 31.512 31.823 0.047 0.000 0.658 44 V HN 0.105 8.235 8.190 0.089 0.114 0.452 45 R N -1.080 119.508 120.500 0.147 0.000 2.075 45 R HA -0.315 4.317 4.340 0.487 0.000 0.232 45 R C 2.048 178.518 176.300 0.285 0.000 1.126 45 R CA 2.673 58.949 56.100 0.294 0.000 0.963 45 R CB -0.383 30.081 30.300 0.272 0.000 0.858 45 R HN 0.101 8.252 8.270 0.130 0.197 0.435 46 H N -0.151 118.937 119.070 0.029 0.000 2.457 46 H HA -0.232 4.396 4.556 0.120 0.000 0.294 46 H C 2.346 177.637 175.328 -0.062 0.000 1.064 46 H CA 3.683 59.700 56.048 -0.051 0.000 1.330 46 H CB 0.077 29.648 29.762 -0.319 0.000 1.395 46 H HN 0.185 8.543 8.280 0.131 0.000 0.541 47 F N -3.935 116.072 119.950 0.095 0.000 2.558 47 F HA 0.003 4.818 4.527 0.075 -0.243 0.298 47 F C 0.384 176.122 175.800 -0.103 0.000 1.119 47 F CA 1.211 59.197 58.000 -0.022 0.000 1.451 47 F CB -0.416 38.503 39.000 -0.135 0.000 1.091 47 F HN -0.454 7.762 8.300 0.068 0.125 0.563 48 Y N -3.780 116.557 120.300 0.062 0.000 2.286 48 Y HA -0.325 4.164 4.550 -0.102 0.000 0.293 48 Y C 0.772 176.488 175.900 -0.307 0.000 1.124 48 Y CA 2.428 60.415 58.100 -0.188 0.000 1.178 48 Y CB 0.358 38.581 38.460 -0.395 0.000 1.010 48 Y HN -0.665 7.510 8.280 0.130 0.183 0.536 49 Y N -6.249 114.121 120.300 0.117 0.000 2.396 49 Y HA -0.066 4.506 4.550 0.038 0.000 0.292 49 Y C 0.168 176.039 175.900 -0.049 0.000 1.128 49 Y CA 1.624 59.726 58.100 0.003 0.000 1.194 49 Y CB 1.179 39.597 38.460 -0.069 0.000 1.124 49 Y HN -0.898 7.462 8.280 0.135 0.000 0.543 50 S N -1.156 114.552 115.700 0.014 0.000 2.561 50 S HA 0.133 4.630 4.470 0.045 0.000 0.303 50 S C -0.713 173.974 174.600 0.146 0.000 1.110 50 S CA -1.013 57.174 58.200 -0.022 0.000 1.034 50 S CB 1.541 64.608 63.200 -0.222 0.000 1.010 50 S HN -0.173 8.110 8.310 -0.045 0.000 0.482 51 N N 4.591 123.417 118.700 0.210 0.000 2.441 51 N HA 0.025 5.113 4.740 0.579 0.000 0.225 51 N C -1.078 174.652 175.510 0.367 0.000 1.208 51 N CA 0.288 53.544 53.050 0.343 0.000 0.847 51 N CB -0.433 38.164 38.487 0.183 0.000 1.121 51 N HN 0.425 8.891 8.380 0.143 0.000 0.479 52 R N -2.197 118.495 120.500 0.319 0.000 2.950 52 R HA 0.398 4.977 4.340 0.213 -0.111 0.253 52 R C -1.752 174.548 176.300 0.000 0.000 1.168 52 R CA -1.673 54.555 56.100 0.213 0.000 1.014 52 R CB 4.414 34.814 30.300 0.167 0.000 1.228 52 R HN -0.891 7.432 8.270 0.313 0.135 0.487 53 C N 1.743 120.968 119.300 -0.125 0.000 2.347 53 C HA 0.405 4.384 4.460 -0.802 0.000 0.353 53 C C -1.138 173.572 174.990 -0.467 0.000 1.273 53 C CA -3.509 55.255 59.018 -0.425 0.000 1.861 53 C CB 1.259 28.913 27.740 -0.144 0.000 2.420 53 C HN 0.047 8.275 8.230 -0.008 -0.003 0.542 54 P HA 0.008 4.313 4.420 -0.190 0.000 0.251 54 P C -1.240 175.949 177.300 -0.185 0.000 1.251 54 P CA 1.288 64.081 63.100 -0.511 0.000 0.763 54 P CB -0.261 31.021 31.700 -0.697 0.000 1.067 55 K N -1.943 118.384 120.400 -0.122 0.000 2.324 55 K HA 0.047 4.367 4.320 0.000 0.000 0.222 55 K C 0.203 176.802 176.600 -0.001 0.000 1.107 55 K CA 1.252 57.533 56.287 -0.010 0.000 0.873 55 K CB 1.237 33.718 32.500 -0.032 0.000 1.270 55 K HN -0.193 7.795 8.250 -0.210 0.136 0.456 56 C N -4.446 114.906 119.300 0.086 0.000 2.634 56 C HA 0.338 4.853 4.460 0.092 0.000 0.268 56 C C 0.057 175.085 174.990 0.063 0.000 1.322 56 C CA -0.717 58.370 59.018 0.115 0.000 1.737 56 C CB 0.936 28.803 27.740 0.212 0.000 1.976 56 C HN 0.127 8.439 8.230 0.138 0.000 0.547 57 N N -1.365 117.354 118.700 0.031 0.000 2.814 57 N HA -0.405 4.509 4.740 0.022 -0.161 0.247 57 N C -1.898 173.641 175.510 0.050 0.000 1.089 57 N CA 0.880 53.950 53.050 0.033 0.000 0.682 57 N CB -2.929 35.581 38.487 0.039 0.000 0.970 57 N HN 0.254 8.514 8.380 0.005 0.123 0.554 58 I N -7.395 113.204 120.570 0.049 0.000 2.404 58 I HA 0.291 4.496 4.170 0.059 0.000 0.293 58 I C -0.971 175.190 176.117 0.073 0.000 0.992 58 I CA -1.982 59.351 61.300 0.056 0.000 1.149 58 I CB 2.468 40.493 38.000 0.042 0.000 1.315 58 I HN -0.787 7.479 8.210 0.034 -0.036 0.446 59 V N 7.683 127.649 119.914 0.086 0.000 2.324 59 V HA -0.054 4.388 4.120 0.159 -0.227 0.244 59 V C -0.640 175.484 176.094 0.051 0.000 1.144 59 V CA -0.756 61.615 62.300 0.119 0.000 1.158 59 V CB -0.798 31.108 31.823 0.139 0.000 1.254 59 V HN 0.354 8.593 8.190 0.082 0.000 0.492 60 V N 9.825 129.789 119.914 0.084 0.000 2.409 60 V HA -0.151 4.031 4.120 -0.268 -0.223 0.270 60 V C 0.181 176.181 176.094 -0.158 0.000 1.019 60 V CA 0.276 62.532 62.300 -0.072 0.000 1.066 60 V CB -0.724 31.190 31.823 0.152 0.000 1.021 60 V HN -0.285 8.040 8.190 0.225 0.000 0.476 61 H N 6.104 125.158 119.070 -0.027 0.000 2.557 61 H HA 0.196 4.695 4.556 -0.096 0.000 0.236 61 H C -1.227 174.047 175.328 -0.090 0.000 1.676 61 H CA -1.197 54.811 56.048 -0.066 0.000 1.197 61 H CB -2.238 27.506 29.762 -0.030 0.000 1.604 61 H HN 0.434 8.064 8.280 -1.083 0.000 0.509 62 Q N 1.017 120.746 119.800 -0.119 0.000 2.525 62 Q HA -0.023 4.305 4.340 -0.020 0.000 0.203 62 Q C 1.630 177.551 176.000 -0.132 0.000 0.947 62 Q CA 0.755 56.498 55.803 -0.100 0.000 0.881 62 Q CB 1.241 29.905 28.738 -0.124 0.000 1.049 62 Q HN -0.424 7.639 8.270 -0.226 0.071 0.600 63 T N -1.094 113.308 114.554 -0.252 0.000 2.565 63 T HA -0.360 3.882 4.350 -0.181 0.000 0.265 63 T C -0.145 174.463 174.700 -0.153 0.000 1.082 63 T CA 2.212 64.168 62.100 -0.239 0.000 1.173 63 T CB 0.148 68.779 68.868 -0.396 0.000 0.864 63 T HN 0.113 8.128 8.240 -0.375 0.000 0.425 64 Q N -1.098 118.612 119.800 -0.150 0.000 2.443 64 Q HA 0.301 4.606 4.340 -0.060 0.000 0.258 64 Q C -2.391 173.575 176.000 -0.057 0.000 0.967 64 Q CA -1.597 54.157 55.803 -0.083 0.000 0.951 64 Q CB -0.090 28.604 28.738 -0.073 0.000 1.459 64 Q HN -0.365 7.782 8.270 -0.205 0.000 0.415 65 P HA -0.019 4.407 4.420 0.010 0.000 0.239 65 P C -1.144 176.150 177.300 -0.010 0.000 1.184 65 P CA 0.700 63.794 63.100 -0.010 0.000 0.760 65 P CB 0.324 32.012 31.700 -0.019 0.000 0.884 66 L N -0.736 120.477 121.223 -0.016 0.000 2.329 66 L HA 0.248 4.587 4.340 -0.002 0.000 0.279 66 L C 0.378 177.245 176.870 -0.004 0.000 1.014 66 L CA -1.095 53.741 54.840 -0.007 0.000 0.814 66 L CB 1.631 43.686 42.059 -0.008 0.000 1.257 66 L HN -0.709 7.415 8.230 -0.025 0.090 0.424 67 S N 4.915 120.620 115.700 0.009 0.000 2.357 67 S HA -0.149 4.333 4.470 0.021 0.000 0.221 67 S C 0.475 175.091 174.600 0.026 0.000 1.031 67 S CA 1.323 59.536 58.200 0.021 0.000 0.982 67 S CB 0.326 63.542 63.200 0.027 0.000 0.853 67 S HN 0.291 8.607 8.310 0.010 0.000 0.458 68 G N 0.479 109.290 108.800 0.019 0.000 2.705 68 G HA2 -0.137 3.831 3.960 0.013 0.000 0.686 68 G HA3 -0.137 3.841 3.960 0.029 0.000 0.686 68 G C -2.465 172.445 174.900 0.018 0.000 1.285 68 G CA -0.996 44.116 45.100 0.020 0.000 0.800 68 G HN -0.560 7.739 8.290 0.014 0.000 0.611 69 P HA 0.159 4.579 4.420 0.000 0.000 0.296 69 P C -0.424 176.870 177.300 -0.011 0.000 1.295 69 P CA -0.818 62.282 63.100 0.000 0.000 0.754 69 P CB 0.538 32.237 31.700 -0.002 0.000 1.311 70 S N -1.866 113.820 115.700 -0.022 0.000 2.699 70 S HA -0.005 4.425 4.470 -0.066 0.000 0.251 70 S C -0.414 174.158 174.600 -0.047 0.000 1.179 70 S CA -0.104 58.069 58.200 -0.046 0.000 1.200 70 S CB -0.698 62.477 63.200 -0.042 0.000 0.848 70 S HN -0.076 8.224 8.310 -0.016 0.000 0.472 71 S N 2.401 118.082 115.700 -0.033 0.000 2.416 71 S HA 0.067 4.521 4.470 -0.027 0.000 0.287 71 S C 0.679 175.257 174.600 -0.036 0.000 1.139 71 S CA -0.211 57.973 58.200 -0.026 0.000 1.058 71 S CB 0.614 63.808 63.200 -0.009 0.000 0.967 71 S HN -0.836 7.361 8.310 -0.021 0.101 0.495 72 G N 0.000 108.772 108.800 -0.047 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 72 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 72 G HN 0.000 8.265 8.290 -0.042 0.000 0.925