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 1wi7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRRC QVAFSYLPQN DDELELKVGD IIEVVGEVEE GWWEGVLNGK DATA SEQUENCE TGMFPSNFIK ELSGPSSG 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 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 0.864 116.562 115.700 -0.003 0.000 2.536 2 S HA 0.832 5.299 4.470 -0.005 0.000 0.271 2 S C -1.031 173.566 174.600 -0.005 0.000 1.134 2 S CA -0.678 57.520 58.200 -0.004 0.000 0.897 2 S CB 2.765 65.963 63.200 -0.004 0.000 1.094 2 S HN 0.231 8.539 8.310 -0.003 0.000 0.473 3 S N 0.521 116.218 115.700 -0.006 0.000 2.618 3 S HA 0.187 4.654 4.470 -0.005 0.000 0.277 3 S C -0.956 173.639 174.600 -0.008 0.000 1.138 3 S CA 0.050 58.246 58.200 -0.006 0.000 0.844 3 S CB 1.277 64.473 63.200 -0.006 0.000 1.127 3 S HN 0.155 8.461 8.310 -0.006 0.000 0.474 4 G N 0.900 109.695 108.800 -0.008 0.000 2.671 4 G HA2 0.363 4.317 3.960 -0.010 0.000 0.318 4 G HA3 0.363 4.318 3.960 -0.008 0.000 0.318 4 G C -1.051 173.842 174.900 -0.011 0.000 1.250 4 G CA -0.289 44.806 45.100 -0.009 0.000 1.028 4 G HN 0.075 8.361 8.290 -0.007 0.000 0.501 5 S N 1.609 117.300 115.700 -0.015 0.000 2.429 5 S HA 0.185 4.645 4.470 -0.016 0.000 0.302 5 S C -0.404 174.182 174.600 -0.023 0.000 1.115 5 S CA -0.175 58.013 58.200 -0.019 0.000 1.095 5 S CB 0.249 63.435 63.200 -0.023 0.000 0.987 5 S HN 0.134 8.435 8.310 -0.016 0.000 0.474 6 S N 4.480 120.167 115.700 -0.021 0.000 2.582 6 S HA 0.093 4.544 4.470 -0.031 0.000 0.296 6 S C -1.452 173.137 174.600 -0.018 0.000 1.118 6 S CA 1.177 59.364 58.200 -0.023 0.000 0.947 6 S CB 0.935 64.125 63.200 -0.017 0.000 1.131 6 S HN 0.132 8.431 8.310 -0.018 0.000 0.453 7 G N 5.025 113.812 108.800 -0.022 0.000 3.435 7 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.683 7 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.683 7 G C -2.428 172.463 174.900 -0.015 0.000 1.189 7 G CA -0.254 44.839 45.100 -0.013 0.000 1.069 7 G HN 0.349 8.620 8.290 -0.032 0.000 0.508 8 R N 2.359 122.852 120.500 -0.012 0.000 2.807 8 R HA 0.378 4.714 4.340 -0.007 0.000 0.276 8 R C -1.993 174.320 176.300 0.022 0.000 0.979 8 R CA -1.266 54.830 56.100 -0.007 0.000 0.928 8 R CB 4.003 34.279 30.300 -0.040 0.000 1.191 8 R HN 0.012 8.278 8.270 -0.007 0.000 0.471 9 R N 0.631 121.150 120.500 0.032 0.000 2.686 9 R HA 0.457 4.965 4.340 0.041 -0.144 0.286 9 R C -1.708 174.634 176.300 0.071 0.000 0.969 9 R CA -0.943 55.183 56.100 0.042 0.000 0.898 9 R CB 3.357 33.672 30.300 0.025 0.000 1.183 9 R HN 0.371 8.657 8.270 0.028 0.000 0.456 10 C N -0.231 119.116 119.300 0.079 0.000 2.985 10 C HA 0.255 4.778 4.460 0.105 0.000 0.314 10 C C -2.477 172.550 174.990 0.062 0.000 1.215 10 C CA -1.356 57.728 59.018 0.111 0.000 1.414 10 C CB 4.372 32.246 27.740 0.223 0.000 1.842 10 C HN 0.172 8.433 8.230 0.051 0.000 0.477 11 Q N 2.197 122.035 119.800 0.064 0.000 2.257 11 Q HA 0.496 5.005 4.340 0.014 -0.161 0.255 11 Q C -0.694 175.339 176.000 0.054 0.000 0.920 11 Q CA -1.450 54.374 55.803 0.036 0.000 0.927 11 Q CB 2.608 31.361 28.738 0.024 0.000 1.229 11 Q HN 0.114 8.432 8.270 0.080 0.000 0.433 12 V N 6.365 126.297 119.914 0.030 0.000 2.439 12 V HA -0.231 3.964 4.120 0.125 0.000 0.271 12 V C -0.890 175.230 176.094 0.043 0.000 1.040 12 V CA 1.250 63.589 62.300 0.066 0.000 1.002 12 V CB 0.181 32.022 31.823 0.030 0.000 1.000 12 V HN 1.102 9.176 8.190 0.002 0.118 0.477 13 A N 9.303 132.182 122.820 0.099 0.000 2.147 13 A HA 0.170 4.362 4.320 -0.214 0.000 0.211 13 A C -0.564 176.696 177.584 -0.540 0.000 1.160 13 A CA 0.902 52.813 52.037 -0.211 0.000 0.781 13 A CB 1.016 19.897 19.000 -0.198 0.000 0.842 13 A HN 0.094 8.411 8.150 0.278 0.000 0.475 14 F N -1.850 118.165 119.950 0.107 0.000 2.557 14 F HA 0.145 4.708 4.527 0.060 0.000 0.316 14 F C -1.547 174.262 175.800 0.016 0.000 1.141 14 F CA -1.529 56.521 58.000 0.084 0.000 0.922 14 F CB 2.973 42.099 39.000 0.211 0.000 1.194 14 F HN -0.830 7.725 8.300 0.469 0.026 0.443 15 S N 2.926 118.701 115.700 0.126 0.000 2.549 15 S HA -0.080 4.515 4.470 0.085 -0.074 0.283 15 S C -1.821 172.821 174.600 0.069 0.000 1.320 15 S CA 0.934 59.179 58.200 0.075 0.000 1.058 15 S CB 0.567 63.783 63.200 0.027 0.000 0.882 15 S HN 0.106 8.470 8.310 0.091 0.000 0.498 16 Y N 5.987 126.246 120.300 -0.068 0.000 2.373 16 Y HA 0.099 4.559 4.550 -0.150 0.000 0.336 16 Y C -2.334 173.542 175.900 -0.040 0.000 0.979 16 Y CA -1.030 57.008 58.100 -0.103 0.000 1.080 16 Y CB 2.911 41.298 38.460 -0.121 0.000 1.190 16 Y HN 0.688 8.999 8.280 0.172 0.072 0.446 17 L N 7.359 128.270 121.223 -0.521 0.000 2.276 17 L HA 0.282 4.534 4.340 -0.148 0.000 0.286 17 L C -2.010 174.548 176.870 -0.521 0.000 1.061 17 L CA -3.428 51.200 54.840 -0.354 0.000 0.807 17 L CB 0.022 41.943 42.059 -0.230 0.000 1.177 17 L HN 0.243 8.106 8.230 -0.613 0.000 0.429 18 P HA 0.059 4.547 4.420 0.113 0.000 0.275 18 P C -0.775 176.515 177.300 -0.018 0.000 1.276 18 P CA -0.434 62.688 63.100 0.035 0.000 0.782 18 P CB 0.180 31.976 31.700 0.161 0.000 0.851 19 Q N 0.921 120.710 119.800 -0.018 0.000 2.466 19 Q HA -0.061 4.256 4.340 -0.038 0.000 0.210 19 Q C -0.292 175.723 176.000 0.025 0.000 0.961 19 Q CA 0.612 56.407 55.803 -0.012 0.000 0.953 19 Q CB 0.068 28.799 28.738 -0.013 0.000 1.011 19 Q HN 0.433 8.707 8.270 0.007 0.000 0.516 20 N N -1.064 117.668 118.700 0.053 0.000 2.774 20 N HA 0.124 4.883 4.740 0.031 0.000 0.264 20 N C -1.300 174.243 175.510 0.055 0.000 1.415 20 N CA -0.780 52.299 53.050 0.049 0.000 0.815 20 N CB 1.971 40.491 38.487 0.056 0.000 1.514 20 N HN -0.597 7.736 8.380 0.079 0.095 0.523 21 D N -1.147 119.278 120.400 0.043 0.000 2.561 21 D HA 0.075 4.742 4.640 0.045 0.000 0.232 21 D C -0.898 175.432 176.300 0.050 0.000 1.198 21 D CA -0.053 53.972 54.000 0.042 0.000 0.826 21 D CB -0.290 40.527 40.800 0.028 0.000 0.992 21 D HN 0.437 8.827 8.370 0.033 0.000 0.490 22 D N -2.564 117.875 120.400 0.066 0.000 2.615 22 D HA 0.121 4.800 4.640 0.064 0.000 0.274 22 D C -1.648 174.718 176.300 0.109 0.000 1.512 22 D CA -0.279 53.763 54.000 0.070 0.000 0.803 22 D CB 1.176 42.003 40.800 0.045 0.000 1.182 22 D HN -0.139 8.181 8.370 0.077 0.097 0.473 23 E N -2.342 117.946 120.200 0.146 0.000 2.299 23 E HA 0.295 4.786 4.350 0.234 0.000 0.260 23 E C -1.262 175.473 176.600 0.224 0.000 0.944 23 E CA -1.826 54.714 56.400 0.233 0.000 0.815 23 E CB 3.253 33.156 29.700 0.339 0.000 1.252 23 E HN -0.774 7.663 8.360 0.128 0.000 0.418 24 L N -0.479 120.909 121.223 0.275 0.000 2.344 24 L HA 0.269 4.698 4.340 0.150 0.000 0.272 24 L C -0.763 176.266 176.870 0.265 0.000 1.035 24 L CA -1.013 53.948 54.840 0.203 0.000 0.807 24 L CB 2.196 44.340 42.059 0.142 0.000 1.237 24 L HN -0.025 8.404 8.230 0.332 0.000 0.442 25 E N 2.549 122.847 120.200 0.163 0.000 2.035 25 E HA 0.165 4.875 4.350 0.252 -0.208 0.271 25 E C -1.081 175.584 176.600 0.109 0.000 0.953 25 E CA -1.390 55.104 56.400 0.157 0.000 0.777 25 E CB 0.430 30.177 29.700 0.078 0.000 1.104 25 E HN 0.051 8.472 8.360 0.102 0.000 0.408 26 L N 5.220 126.544 121.223 0.167 0.000 2.380 26 L HA 0.051 4.399 4.340 0.014 0.000 0.273 26 L C -0.551 176.359 176.870 0.066 0.000 1.138 26 L CA 0.149 55.041 54.840 0.086 0.000 0.832 26 L CB 0.644 42.770 42.059 0.111 0.000 1.124 26 L HN 0.049 8.404 8.230 0.332 0.074 0.454 27 K N 3.304 123.722 120.400 0.029 0.000 2.601 27 K HA 0.177 4.510 4.320 0.022 0.000 0.249 27 K C -0.876 175.724 176.600 0.001 0.000 0.966 27 K CA -1.313 54.983 56.287 0.015 0.000 0.827 27 K CB 3.231 35.734 32.500 0.005 0.000 1.178 27 K HN 0.136 8.392 8.250 0.010 0.000 0.437 28 V N 6.516 126.426 119.914 -0.007 0.000 2.707 28 V HA -0.556 3.798 4.120 -0.041 -0.259 0.291 28 V C 1.346 177.420 176.094 -0.032 0.000 1.002 28 V CA 2.413 64.691 62.300 -0.038 0.000 1.200 28 V CB -1.466 30.315 31.823 -0.069 0.000 0.854 28 V HN 0.512 8.702 8.190 -0.001 0.000 0.462 29 G N 7.259 116.042 108.800 -0.028 0.000 2.284 29 G HA2 -0.299 3.646 3.960 -0.024 0.000 0.201 29 G HA3 -0.299 3.647 3.960 -0.023 0.000 0.201 29 G C -0.272 174.618 174.900 -0.018 0.000 0.998 29 G CA -0.622 44.464 45.100 -0.023 0.000 0.651 29 G HN 0.621 8.896 8.290 -0.026 0.000 0.489 30 D N 3.176 123.565 120.400 -0.018 0.000 2.372 30 D HA 0.183 4.809 4.640 -0.022 0.000 0.243 30 D C -1.090 175.190 176.300 -0.033 0.000 1.121 30 D CA 1.105 55.090 54.000 -0.026 0.000 0.898 30 D CB 1.129 41.910 40.800 -0.032 0.000 1.202 30 D HN 0.511 8.685 8.370 -0.015 0.187 0.428 31 I N 0.137 120.685 120.570 -0.038 0.000 2.410 31 I HA 0.583 4.962 4.170 -0.032 -0.228 0.286 31 I C -0.269 175.810 176.117 -0.063 0.000 1.009 31 I CA -0.912 60.367 61.300 -0.036 0.000 1.111 31 I CB 1.534 39.526 38.000 -0.014 0.000 1.262 31 I HN -0.027 8.162 8.210 -0.035 0.000 0.443 32 I N 7.806 128.313 120.570 -0.105 0.000 2.336 32 I HA 0.346 4.697 4.170 -0.116 -0.250 0.292 32 I C -0.376 175.714 176.117 -0.046 0.000 0.991 32 I CA -1.439 59.770 61.300 -0.151 0.000 1.227 32 I CB 2.372 40.111 38.000 -0.435 0.000 1.366 32 I HN 0.190 8.338 8.210 -0.103 0.000 0.466 33 E N 9.579 129.771 120.200 -0.012 0.000 1.791 33 E HA 0.009 4.532 4.350 0.026 -0.157 0.263 33 E C -0.504 176.133 176.600 0.062 0.000 1.213 33 E CA -0.839 55.575 56.400 0.023 0.000 0.991 33 E CB -0.201 29.508 29.700 0.015 0.000 1.068 33 E HN -0.159 8.188 8.360 -0.022 0.000 0.417 34 V N 6.289 126.266 119.914 0.104 0.000 2.539 34 V HA -0.401 4.026 4.120 0.273 -0.143 0.294 34 V C 0.819 176.944 176.094 0.051 0.000 0.994 34 V CA 1.563 63.949 62.300 0.144 0.000 1.169 34 V CB -1.323 30.563 31.823 0.104 0.000 0.898 34 V HN 0.044 8.297 8.190 0.105 0.000 0.471 35 V N 5.243 125.201 119.914 0.073 0.000 2.949 35 V HA 0.121 4.248 4.120 0.013 0.000 0.245 35 V C 0.220 176.312 176.094 -0.004 0.000 1.086 35 V CA -0.096 62.223 62.300 0.031 0.000 1.097 35 V CB 0.649 32.502 31.823 0.051 0.000 0.762 35 V HN 0.749 8.901 8.190 0.137 0.120 0.470 36 G N -0.936 107.864 108.800 -0.001 0.000 2.694 36 G HA2 0.192 4.095 3.960 -0.096 0.000 0.246 36 G HA3 0.192 4.142 3.960 -0.016 0.000 0.246 36 G C -2.624 172.222 174.900 -0.090 0.000 1.205 36 G CA 0.050 45.120 45.100 -0.051 0.000 0.891 36 G HN -0.337 7.880 8.290 0.055 0.106 0.515 37 E N -0.748 119.424 120.200 -0.046 0.000 2.291 37 E HA 0.225 4.690 4.350 0.075 -0.070 0.276 37 E C -1.531 175.130 176.600 0.102 0.000 0.896 37 E CA -1.065 55.347 56.400 0.019 0.000 0.774 37 E CB 2.400 32.056 29.700 -0.074 0.000 1.227 37 E HN -0.043 8.304 8.360 -0.022 0.000 0.413 38 V N 5.031 125.045 119.914 0.167 0.000 2.232 38 V HA -0.207 3.962 4.120 0.081 0.000 0.239 38 V C 0.256 176.419 176.094 0.116 0.000 1.040 38 V CA 2.479 64.854 62.300 0.124 0.000 0.996 38 V CB 0.826 32.732 31.823 0.138 0.000 0.638 38 V HN -0.090 8.138 8.190 0.225 0.097 0.453 39 E N -4.774 115.534 120.200 0.179 0.000 2.460 39 E HA 0.210 4.717 4.350 0.112 -0.090 0.277 39 E C -1.316 175.409 176.600 0.209 0.000 1.010 39 E CA -2.346 54.143 56.400 0.147 0.000 0.838 39 E CB 2.265 32.000 29.700 0.058 0.000 1.448 39 E HN -0.519 7.898 8.360 0.273 0.106 0.462 40 E N 2.087 122.377 120.200 0.150 0.000 2.606 40 E HA -0.345 4.077 4.350 0.120 0.000 0.248 40 E C 0.616 177.275 176.600 0.099 0.000 1.005 40 E CA 2.296 58.764 56.400 0.114 0.000 0.946 40 E CB -0.342 29.402 29.700 0.074 0.000 0.928 40 E HN 0.342 8.769 8.360 0.111 0.000 0.494 41 G N 4.327 113.077 108.800 -0.083 0.000 2.199 41 G HA2 -0.370 3.293 3.960 -0.495 0.000 0.254 41 G HA3 -0.370 3.444 3.960 -0.244 0.000 0.254 41 G C -1.299 173.261 174.900 -0.567 0.000 0.982 41 G CA -0.080 44.817 45.100 -0.339 0.000 0.632 41 G HN 0.620 8.852 8.290 -0.097 0.000 0.529 42 W N -0.034 121.080 121.300 -0.310 0.000 2.683 42 W HA 0.553 5.112 4.660 -0.450 -0.170 0.329 42 W C -1.121 175.306 176.519 -0.153 0.000 1.037 42 W CA -0.435 56.729 57.345 -0.303 0.000 1.232 42 W CB 1.941 31.309 29.460 -0.153 0.000 1.390 42 W HN 0.302 8.349 8.180 0.130 0.211 0.465 43 W N 2.024 123.029 121.300 -0.490 0.000 2.804 43 W HA 0.321 4.921 4.660 -0.197 -0.058 0.352 43 W C -2.234 174.083 176.519 -0.336 0.000 1.153 43 W CA -2.604 54.455 57.345 -0.477 0.000 1.119 43 W CB 3.663 32.764 29.460 -0.598 0.000 1.448 43 W HN 1.334 8.948 8.180 -0.772 0.104 0.600 44 E N -0.525 119.818 120.200 0.238 0.000 2.224 44 E HA 0.468 5.076 4.350 0.430 0.000 0.265 44 E C -1.074 175.782 176.600 0.427 0.000 0.878 44 E CA -1.379 55.224 56.400 0.339 0.000 0.759 44 E CB 3.534 33.346 29.700 0.187 0.000 1.164 44 E HN 0.082 8.457 8.360 0.197 0.104 0.414 45 G N 3.541 112.621 108.800 0.466 0.000 2.782 45 G HA2 0.354 4.629 3.960 0.190 0.000 0.304 45 G HA3 0.354 4.459 3.960 0.242 0.000 0.304 45 G C -3.280 171.690 174.900 0.116 0.000 1.315 45 G CA -0.600 44.651 45.100 0.251 0.000 0.791 45 G HN -0.287 8.297 8.290 0.491 0.000 0.519 46 V N -1.563 118.373 119.914 0.038 0.000 2.604 46 V HA 0.327 4.616 4.120 0.035 -0.148 0.305 46 V C -1.667 174.410 176.094 -0.029 0.000 1.043 46 V CA -1.276 61.033 62.300 0.016 0.000 0.888 46 V CB 4.074 35.911 31.823 0.023 0.000 0.995 46 V HN -0.396 7.893 8.190 0.024 -0.085 0.429 47 L N 5.997 127.207 121.223 -0.021 0.000 2.387 47 L HA 0.473 4.780 4.340 -0.056 0.000 0.259 47 L C -0.822 176.041 176.870 -0.012 0.000 1.050 47 L CA -1.330 53.489 54.840 -0.035 0.000 0.922 47 L CB 0.383 42.417 42.059 -0.042 0.000 1.280 47 L HN -0.185 7.911 8.230 0.002 0.136 0.449 48 N N 6.167 124.860 118.700 -0.012 0.000 2.756 48 N HA -0.310 4.427 4.740 -0.005 0.000 0.248 48 N C -0.059 175.453 175.510 0.003 0.000 1.062 48 N CA 1.278 54.325 53.050 -0.004 0.000 0.696 48 N CB -0.750 37.735 38.487 -0.003 0.000 0.946 48 N HN 0.877 9.247 8.380 -0.017 0.000 0.548 49 G N -5.789 103.014 108.800 0.006 0.000 2.336 49 G HA2 -0.507 3.460 3.960 0.012 0.000 0.233 49 G HA3 -0.507 3.459 3.960 0.010 0.000 0.233 49 G C -0.928 173.983 174.900 0.017 0.000 1.053 49 G CA 0.010 45.117 45.100 0.011 0.000 0.625 49 G HN 0.183 8.475 8.290 0.003 0.000 0.511 50 K N 1.508 121.919 120.400 0.018 0.000 2.143 50 K HA -0.059 4.279 4.320 0.030 0.000 0.239 50 K C -0.772 175.850 176.600 0.038 0.000 1.048 50 K CA 0.363 56.667 56.287 0.028 0.000 0.867 50 K CB 0.980 33.497 32.500 0.029 0.000 1.088 50 K HN -0.493 7.583 8.250 0.012 0.182 0.510 51 T N -1.624 112.963 114.554 0.055 0.000 2.885 51 T HA 0.511 5.092 4.350 0.082 -0.182 0.322 51 T C -1.409 173.355 174.700 0.107 0.000 1.387 51 T CA -0.925 61.222 62.100 0.079 0.000 1.041 51 T CB 3.325 72.235 68.868 0.070 0.000 1.287 51 T HN 0.046 8.320 8.240 0.057 0.000 0.491 52 G N 1.695 110.589 108.800 0.156 0.000 2.325 52 G HA2 0.249 4.300 3.960 0.153 0.000 0.297 52 G HA3 0.249 4.318 3.960 0.183 0.000 0.297 52 G C -2.512 172.568 174.900 0.301 0.000 1.448 52 G CA 0.459 45.673 45.100 0.190 0.000 0.838 52 G HN -0.270 8.129 8.290 0.181 0.000 0.579 53 M N -1.211 118.564 119.600 0.291 0.000 2.185 53 M HA 0.724 5.586 4.480 0.378 -0.155 0.357 53 M C -1.167 175.460 176.300 0.545 0.000 1.260 53 M CA 0.181 55.709 55.300 0.379 0.000 1.124 53 M CB 0.684 33.429 32.600 0.242 0.000 1.600 53 M HN -0.175 8.247 8.290 0.219 0.000 0.467 54 F N -1.123 118.990 119.950 0.272 0.000 2.613 54 F HA 0.815 5.205 4.527 -0.228 0.000 0.314 54 F C -2.807 172.751 175.800 -0.403 0.000 1.075 54 F CA -3.720 54.215 58.000 -0.109 0.000 0.945 54 F CB 2.136 41.063 39.000 -0.121 0.000 1.310 54 F HN 0.750 9.148 8.300 0.163 0.000 0.467 55 P HA 0.542 4.379 4.420 -1.380 -0.245 0.276 55 P C 0.100 177.021 177.300 -0.632 0.000 1.243 55 P CA -1.175 61.290 63.100 -1.058 0.000 0.768 55 P CB 0.237 31.409 31.700 -0.880 0.000 0.856 56 S N 3.416 118.545 115.700 -0.952 0.000 2.671 56 S HA -0.139 4.035 4.470 -0.493 0.000 0.220 56 S C 0.522 174.684 174.600 -0.730 0.000 0.951 56 S CA 1.242 58.839 58.200 -1.006 0.000 0.932 56 S CB -0.427 61.278 63.200 -2.493 0.000 0.777 56 S HN 0.361 7.887 8.310 -1.111 0.117 0.508 57 N N 0.044 118.379 118.700 -0.608 0.000 2.235 57 N HA 0.133 4.547 4.740 -0.543 0.000 0.209 57 N C -1.268 173.762 175.510 -0.799 0.000 1.122 57 N CA 0.419 53.084 53.050 -0.642 0.000 0.845 57 N CB 0.427 38.486 38.487 -0.713 0.000 1.004 57 N HN 0.198 8.128 8.380 -0.589 0.096 0.499 58 F N -1.922 117.851 119.950 -0.295 0.000 2.777 58 F HA 0.148 4.353 4.527 -0.537 0.000 0.361 58 F C -2.124 173.805 175.800 0.215 0.000 1.254 58 F CA -1.092 56.789 58.000 -0.197 0.000 1.181 58 F CB 0.522 39.401 39.000 -0.201 0.000 1.082 58 F HN -0.724 7.433 8.300 -0.115 0.074 0.510 59 I N -7.486 113.237 120.570 0.255 0.000 3.509 59 I HA 0.503 5.005 4.170 0.305 -0.150 0.311 59 I C -2.025 174.205 176.117 0.188 0.000 1.178 59 I CA -2.965 58.488 61.300 0.255 0.000 0.963 59 I CB 4.533 42.683 38.000 0.251 0.000 1.352 59 I HN -0.860 7.392 8.210 0.069 0.000 0.482 60 K N 0.019 120.514 120.400 0.159 0.000 2.687 60 K HA 0.330 4.721 4.320 0.118 0.000 0.249 60 K C -0.457 176.218 176.600 0.125 0.000 0.994 60 K CA -1.278 55.084 56.287 0.124 0.000 0.913 60 K CB 1.450 34.006 32.500 0.093 0.000 1.202 60 K HN 0.197 8.541 8.250 0.157 0.000 0.460 61 E N 4.625 124.916 120.200 0.152 0.000 2.468 61 E HA -0.212 4.241 4.350 0.171 0.000 0.263 61 E C -0.142 176.513 176.600 0.091 0.000 1.192 61 E CA 1.326 57.815 56.400 0.147 0.000 1.016 61 E CB 0.734 30.532 29.700 0.164 0.000 0.980 61 E HN 0.199 8.657 8.360 0.163 0.000 0.467 62 L N 1.348 122.615 121.223 0.074 0.000 2.476 62 L HA 0.298 4.665 4.340 0.045 0.000 0.269 62 L C -1.121 175.771 176.870 0.037 0.000 0.965 62 L CA -0.294 54.575 54.840 0.048 0.000 0.845 62 L CB 1.459 43.542 42.059 0.040 0.000 1.259 62 L HN -0.071 8.206 8.230 0.078 0.000 0.403 63 S N 2.642 118.360 115.700 0.030 0.000 2.546 63 S HA 0.249 4.730 4.470 0.019 0.000 0.274 63 S C -0.209 174.401 174.600 0.017 0.000 1.121 63 S CA -0.301 57.912 58.200 0.022 0.000 0.887 63 S CB 2.159 65.373 63.200 0.022 0.000 1.094 63 S HN 0.295 8.623 8.310 0.031 0.000 0.474 64 G N 3.345 112.153 108.800 0.012 0.000 2.741 64 G HA2 -0.161 3.803 3.960 0.008 0.000 0.222 64 G HA3 -0.161 3.805 3.960 0.010 0.000 0.222 64 G C -2.102 172.804 174.900 0.009 0.000 1.364 64 G CA -0.545 44.561 45.100 0.010 0.000 0.866 64 G HN -0.076 8.221 8.290 0.011 0.000 0.555 65 P HA -0.011 4.412 4.420 0.006 0.000 0.226 65 P C -1.761 175.543 177.300 0.007 0.000 1.783 65 P CA -0.130 62.974 63.100 0.006 0.000 0.980 65 P CB -1.372 30.331 31.700 0.005 0.000 1.967 66 S N 2.596 118.302 115.700 0.009 0.000 2.466 66 S HA 0.109 4.584 4.470 0.008 0.000 0.313 66 S C -0.767 173.838 174.600 0.008 0.000 1.078 66 S CA -0.081 58.124 58.200 0.010 0.000 1.115 66 S CB 0.340 63.548 63.200 0.014 0.000 1.006 66 S HN 0.196 8.449 8.310 0.010 0.062 0.487 67 S N 3.295 118.998 115.700 0.005 0.000 2.599 67 S HA 0.324 4.796 4.470 0.004 0.000 0.294 67 S C 0.213 174.814 174.600 0.002 0.000 1.094 67 S CA -0.297 57.905 58.200 0.004 0.000 0.931 67 S CB 1.031 64.233 63.200 0.003 0.000 1.093 67 S HN 0.132 8.445 8.310 0.005 0.000 0.488 68 G N 0.000 108.800 108.800 0.000 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 68 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 68 G HN 0.000 8.290 8.290 0.000 0.000 0.000