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 2dii_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFKR KANKELEEKN RMLQEDPVLF QLYKDLVVSQ VISAEEFWAN DATA SEQUENCE RLNVNSGPSS G 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 4.447 120.144 115.700 -0.005 0.000 2.465 2 S HA 0.080 4.547 4.470 -0.005 0.000 0.307 2 S C 0.125 174.720 174.600 -0.008 0.000 1.187 2 S CA 0.025 58.222 58.200 -0.005 0.000 1.141 2 S CB -0.116 63.083 63.200 -0.003 0.000 1.108 2 S HN -0.055 8.252 8.310 -0.004 0.000 0.525 3 S N 4.726 120.420 115.700 -0.009 0.000 3.106 3 S HA -0.176 4.285 4.470 -0.015 0.000 0.363 3 S C 0.023 174.615 174.600 -0.014 0.000 1.191 3 S CA 0.413 58.605 58.200 -0.012 0.000 1.191 3 S CB 0.241 63.435 63.200 -0.011 0.000 0.884 3 S HN 0.420 8.726 8.310 -0.008 0.000 0.526 4 G N 3.789 112.576 108.800 -0.020 0.000 1.853 4 G HA2 0.030 3.974 3.960 -0.027 0.000 0.225 4 G HA3 0.030 3.980 3.960 -0.016 0.000 0.225 4 G C -1.567 173.311 174.900 -0.037 0.000 1.960 4 G CA -0.550 44.535 45.100 -0.024 0.000 0.909 4 G HN 0.291 8.567 8.290 -0.023 0.000 0.599 5 S N 1.277 116.941 115.700 -0.060 0.000 2.667 5 S HA 0.606 5.024 4.470 -0.087 0.000 0.292 5 S C -0.155 174.347 174.600 -0.163 0.000 1.126 5 S CA -0.917 57.224 58.200 -0.097 0.000 0.881 5 S CB 2.616 65.763 63.200 -0.090 0.000 1.132 5 S HN 0.365 8.640 8.310 -0.057 0.000 0.492 6 S N 1.539 117.062 115.700 -0.295 0.000 2.769 6 S HA -0.004 4.254 4.470 -0.352 0.000 0.258 6 S C -0.214 173.973 174.600 -0.688 0.000 1.080 6 S CA 0.323 58.201 58.200 -0.536 0.000 0.943 6 S CB 1.286 63.991 63.200 -0.825 0.000 0.893 6 S HN 0.379 8.521 8.310 -0.281 0.000 0.490 7 G N 4.314 112.777 108.800 -0.561 0.000 2.193 7 G HA2 -0.273 3.545 3.960 -0.237 0.000 0.232 7 G HA3 -0.273 3.555 3.960 -0.220 0.000 0.232 7 G C -0.620 174.053 174.900 -0.378 0.000 0.628 7 G CA 0.916 45.802 45.100 -0.356 0.000 1.056 7 G HN -0.156 7.867 8.290 -0.444 0.000 0.328 8 F N 2.391 122.340 119.950 -0.002 0.000 2.368 8 F HA 0.038 4.565 4.527 -0.001 0.000 0.315 8 F C 0.521 176.320 175.800 -0.002 0.000 1.145 8 F CA -1.831 56.168 58.000 -0.002 0.000 1.095 8 F CB 1.586 40.585 39.000 -0.003 0.000 1.286 8 F HN -0.092 8.108 8.300 -0.166 0.000 0.530 9 K N 0.607 121.130 120.400 0.207 0.000 2.448 9 K HA -0.175 4.191 4.320 0.076 0.000 0.278 9 K C -0.814 175.840 176.600 0.091 0.000 1.009 9 K CA 0.883 57.234 56.287 0.107 0.000 0.995 9 K CB 0.175 32.722 32.500 0.079 0.000 0.917 9 K HN 0.160 8.562 8.250 0.253 0.000 0.481 10 R N 3.035 123.569 120.500 0.057 0.000 2.510 10 R HA 0.107 4.471 4.340 0.040 0.000 0.287 10 R C -0.424 175.891 176.300 0.024 0.000 1.084 10 R CA -0.114 56.010 56.100 0.041 0.000 0.934 10 R CB 1.989 32.315 30.300 0.043 0.000 1.201 10 R HN 0.374 8.672 8.270 0.048 0.000 0.431 11 K N 2.678 123.088 120.400 0.017 0.000 2.214 11 K HA 0.200 4.527 4.320 0.011 0.000 0.201 11 K C 0.350 176.952 176.600 0.004 0.000 1.049 11 K CA 0.288 56.581 56.287 0.010 0.000 0.978 11 K CB -0.082 32.423 32.500 0.008 0.000 0.842 11 K HN 0.376 8.636 8.250 0.016 0.000 0.474 12 A N 1.840 124.661 122.820 0.001 0.000 2.511 12 A HA 0.017 4.333 4.320 -0.007 0.000 0.242 12 A C -0.332 177.246 177.584 -0.011 0.000 1.069 12 A CA 0.409 52.442 52.037 -0.006 0.000 0.763 12 A CB 0.185 19.180 19.000 -0.008 0.000 1.001 12 A HN -0.428 7.724 8.150 0.003 0.000 0.498 13 N N 2.226 120.915 118.700 -0.018 0.000 2.575 13 N HA 0.063 4.788 4.740 -0.026 0.000 0.275 13 N C 0.527 176.009 175.510 -0.047 0.000 1.202 13 N CA -0.464 52.569 53.050 -0.030 0.000 0.945 13 N CB -0.237 38.233 38.487 -0.029 0.000 1.247 13 N HN 0.259 8.628 8.380 -0.017 0.000 0.510 14 K N 0.705 121.080 120.400 -0.041 0.000 2.107 14 K HA -0.481 3.811 4.320 -0.047 0.000 0.211 14 K C 1.474 178.026 176.600 -0.081 0.000 1.049 14 K CA 3.179 59.435 56.287 -0.050 0.000 0.927 14 K CB -0.191 32.287 32.500 -0.037 0.000 0.714 14 K HN -0.321 7.822 8.250 -0.029 0.090 0.452 15 E N -1.307 118.838 120.200 -0.090 0.000 2.065 15 E HA -0.350 3.913 4.350 -0.145 0.000 0.201 15 E C 2.377 178.848 176.600 -0.215 0.000 1.016 15 E CA 3.222 59.534 56.400 -0.146 0.000 0.818 15 E CB -0.917 28.704 29.700 -0.131 0.000 0.749 15 E HN 0.120 8.432 8.360 -0.067 0.007 0.453 16 L N -1.898 119.219 121.223 -0.176 0.000 2.021 16 L HA -0.399 3.783 4.340 -0.264 0.000 0.215 16 L C 2.297 179.058 176.870 -0.182 0.000 1.074 16 L CA 3.683 58.410 54.840 -0.189 0.000 0.760 16 L CB -0.950 41.047 42.059 -0.104 0.000 0.889 16 L HN -0.148 7.930 8.230 -0.126 0.076 0.433 17 E N -2.271 117.853 120.200 -0.127 0.000 2.097 17 E HA -0.430 3.871 4.350 -0.082 0.000 0.196 17 E C 2.304 178.830 176.600 -0.124 0.000 1.000 17 E CA 3.561 59.901 56.400 -0.100 0.000 0.804 17 E CB -0.516 29.143 29.700 -0.069 0.000 0.740 17 E HN -0.245 7.973 8.360 -0.107 0.077 0.454 18 E N -1.106 118.998 120.200 -0.160 0.000 2.001 18 E HA -0.329 3.953 4.350 -0.113 0.000 0.193 18 E C 2.226 178.669 176.600 -0.263 0.000 0.994 18 E CA 2.807 59.104 56.400 -0.171 0.000 0.815 18 E CB -0.344 29.256 29.700 -0.166 0.000 0.770 18 E HN -0.381 7.785 8.360 -0.161 0.097 0.453 19 K N -2.328 117.768 120.400 -0.506 0.000 2.173 19 K HA -0.371 3.351 4.320 -0.998 0.000 0.207 19 K C 2.506 178.840 176.600 -0.443 0.000 1.046 19 K CA 2.763 58.477 56.287 -0.956 0.000 0.929 19 K CB -0.627 30.754 32.500 -1.866 0.000 0.720 19 K HN 0.033 7.984 8.250 -0.499 0.000 0.453 20 N N 0.370 118.911 118.700 -0.266 0.000 2.092 20 N HA -0.199 4.502 4.740 -0.066 0.000 0.189 20 N C 1.842 177.336 175.510 -0.026 0.000 1.040 20 N CA 2.668 55.658 53.050 -0.100 0.000 0.845 20 N CB -0.355 38.085 38.487 -0.079 0.000 1.017 20 N HN 0.054 8.235 8.380 -0.289 0.026 0.426 21 R N 0.715 121.191 120.500 -0.041 0.000 2.091 21 R HA -0.368 3.979 4.340 0.011 0.000 0.238 21 R C 2.425 178.741 176.300 0.027 0.000 1.136 21 R CA 3.389 59.486 56.100 -0.005 0.000 0.959 21 R CB -0.011 30.278 30.300 -0.019 0.000 0.856 21 R HN -0.043 8.075 8.270 -0.076 0.107 0.437 22 M N -1.554 118.057 119.600 0.019 0.000 2.080 22 M HA -0.435 4.085 4.480 0.067 0.000 0.260 22 M C 2.099 178.484 176.300 0.141 0.000 1.068 22 M CA 4.348 59.695 55.300 0.078 0.000 1.109 22 M CB -0.105 32.553 32.600 0.097 0.000 1.342 22 M HN 0.270 8.532 8.290 -0.035 0.006 0.405 23 L N -1.527 119.802 121.223 0.176 0.000 1.997 23 L HA -0.472 4.018 4.340 0.250 0.000 0.216 23 L C 2.434 179.439 176.870 0.226 0.000 1.074 23 L CA 2.916 57.895 54.840 0.233 0.000 0.763 23 L CB -0.633 41.553 42.059 0.212 0.000 0.890 23 L HN -0.680 7.634 8.230 0.140 0.000 0.434 24 Q N -3.042 116.854 119.800 0.160 0.000 1.985 24 Q HA -0.372 4.038 4.340 0.117 0.000 0.207 24 Q C 2.544 178.599 176.000 0.092 0.000 0.996 24 Q CA 2.554 58.424 55.803 0.112 0.000 0.851 24 Q CB -0.433 28.347 28.738 0.070 0.000 0.921 24 Q HN -0.761 7.590 8.270 0.135 0.000 0.418 25 E N -1.669 118.579 120.200 0.080 0.000 2.160 25 E HA -0.218 4.164 4.350 0.053 0.000 0.195 25 E C 0.569 177.218 176.600 0.081 0.000 0.991 25 E CA 1.901 58.341 56.400 0.067 0.000 0.810 25 E CB 0.505 30.239 29.700 0.057 0.000 0.742 25 E HN -0.695 7.712 8.360 0.077 0.000 0.466 26 D N -1.547 118.921 120.400 0.113 0.000 2.505 26 D HA 0.447 5.146 4.640 0.099 0.000 0.242 26 D C -1.531 174.864 176.300 0.159 0.000 1.136 26 D CA -2.504 51.571 54.000 0.125 0.000 0.954 26 D CB 0.323 41.207 40.800 0.140 0.000 1.002 26 D HN -0.139 8.098 8.370 0.128 0.210 0.512 27 P HA -0.078 4.434 4.420 0.154 0.000 0.223 27 P C 0.197 177.575 177.300 0.131 0.000 1.151 27 P CA 1.464 64.636 63.100 0.120 0.000 0.787 27 P CB 0.682 32.415 31.700 0.055 0.000 0.788 28 V N -0.839 119.144 119.914 0.115 0.000 2.407 28 V HA -0.247 3.927 4.120 0.091 0.000 0.245 28 V C 1.938 178.115 176.094 0.139 0.000 1.041 28 V CA 2.190 64.553 62.300 0.105 0.000 1.040 28 V CB -0.752 31.117 31.823 0.077 0.000 0.671 28 V HN -0.013 8.200 8.190 0.104 0.040 0.455 29 L N -0.269 121.048 121.223 0.157 0.000 2.083 29 L HA -0.311 4.123 4.340 0.157 0.000 0.209 29 L C 1.338 178.323 176.870 0.191 0.000 1.083 29 L CA 2.731 57.675 54.840 0.174 0.000 0.752 29 L CB -0.205 41.960 42.059 0.177 0.000 0.899 29 L HN -0.725 7.594 8.230 0.149 0.000 0.433 30 F N -0.567 119.414 119.950 0.053 0.000 2.091 30 F HA -0.534 3.952 4.527 -0.068 0.000 0.299 30 F C 1.441 177.242 175.800 0.001 0.000 1.103 30 F CA 3.902 61.897 58.000 -0.008 0.000 1.228 30 F CB -0.483 38.509 39.000 -0.014 0.000 0.984 30 F HN -0.794 7.683 8.300 0.317 0.013 0.477 31 Q N -1.750 118.236 119.800 0.309 0.000 2.133 31 Q HA -0.368 4.089 4.340 0.195 0.000 0.208 31 Q C 2.195 178.270 176.000 0.125 0.000 0.991 31 Q CA 3.024 58.938 55.803 0.185 0.000 0.867 31 Q CB -1.049 27.755 28.738 0.110 0.000 0.911 31 Q HN -0.224 8.212 8.270 0.276 0.000 0.417 32 L N -1.686 119.605 121.223 0.113 0.000 1.994 32 L HA -0.338 4.044 4.340 0.071 0.000 0.208 32 L C 1.903 178.741 176.870 -0.052 0.000 1.071 32 L CA 3.118 58.014 54.840 0.093 0.000 0.745 32 L CB -1.138 41.042 42.059 0.202 0.000 0.892 32 L HN -0.557 7.660 8.230 0.142 0.098 0.431 33 Y N -0.809 119.172 120.300 -0.532 0.000 2.228 33 Y HA -0.630 2.706 4.550 -2.023 0.000 0.285 33 Y C 1.888 177.430 175.900 -0.596 0.000 1.178 33 Y CA 3.833 61.131 58.100 -1.336 0.000 1.202 33 Y CB -0.269 37.093 38.460 -1.830 0.000 0.974 33 Y HN -0.536 7.648 8.280 -0.161 0.000 0.527 34 K N -1.439 118.919 120.400 -0.069 0.000 1.995 34 K HA -0.402 3.894 4.320 -0.041 0.000 0.207 34 K C 1.692 178.239 176.600 -0.089 0.000 1.041 34 K CA 3.299 59.590 56.287 0.007 0.000 0.942 34 K CB -0.197 32.426 32.500 0.204 0.000 0.731 34 K HN -0.316 7.862 8.250 0.071 0.115 0.439 35 D N -1.369 119.011 120.400 -0.033 0.000 2.292 35 D HA -0.283 4.344 4.640 -0.021 0.000 0.205 35 D C 1.685 177.943 176.300 -0.071 0.000 0.994 35 D CA 2.916 56.896 54.000 -0.033 0.000 0.897 35 D CB -0.044 40.754 40.800 -0.004 0.000 0.907 35 D HN -0.419 7.958 8.370 0.012 0.000 0.467 36 L N -3.730 117.413 121.223 -0.135 0.000 2.265 36 L HA 0.028 4.314 4.340 -0.090 0.000 0.195 36 L C 1.613 178.348 176.870 -0.224 0.000 1.083 36 L CA 2.630 57.382 54.840 -0.147 0.000 0.798 36 L CB 0.833 42.825 42.059 -0.111 0.000 0.989 36 L HN -0.572 7.493 8.230 -0.178 0.059 0.472 37 V N -0.090 119.566 119.914 -0.430 0.000 2.270 37 V HA -0.209 3.889 4.120 -0.342 -0.183 0.245 37 V C 2.952 178.891 176.094 -0.258 0.000 1.043 37 V CA 3.816 65.835 62.300 -0.468 0.000 1.014 37 V CB -0.318 30.897 31.823 -1.013 0.000 0.645 37 V HN 0.344 8.064 8.190 -0.592 0.115 0.447 38 V N 0.803 120.594 119.914 -0.204 0.000 3.026 38 V HA -0.385 3.707 4.120 -0.048 0.000 0.265 38 V C 0.976 177.035 176.094 -0.058 0.000 1.121 38 V CA 2.790 65.047 62.300 -0.072 0.000 1.142 38 V CB -0.100 31.722 31.823 -0.003 0.000 0.730 38 V HN -0.039 7.888 8.190 -0.268 0.102 0.503 39 S N -1.547 114.106 115.700 -0.080 0.000 2.575 39 S HA -0.014 4.433 4.470 -0.037 0.000 0.215 39 S C -0.396 174.173 174.600 -0.052 0.000 0.966 39 S CA 0.092 58.260 58.200 -0.054 0.000 0.911 39 S CB 0.167 63.337 63.200 -0.051 0.000 0.780 39 S HN -0.564 7.492 8.310 -0.119 0.182 0.514 40 Q N -2.978 116.783 119.800 -0.065 0.000 2.494 40 Q HA -0.321 3.984 4.340 -0.059 0.000 0.272 40 Q C -0.474 175.496 176.000 -0.049 0.000 1.145 40 Q CA 1.468 57.240 55.803 -0.052 0.000 0.943 40 Q CB -3.027 25.691 28.738 -0.032 0.000 1.338 40 Q HN 0.154 8.176 8.270 -0.084 0.198 0.492 41 V N -2.021 117.855 119.914 -0.063 0.000 2.575 41 V HA -0.083 4.014 4.120 -0.037 0.000 0.242 41 V C 0.522 176.585 176.094 -0.050 0.000 1.045 41 V CA 2.475 64.745 62.300 -0.050 0.000 1.065 41 V CB 0.985 32.779 31.823 -0.049 0.000 0.717 41 V HN -0.302 7.813 8.190 -0.084 0.025 0.467 42 I N -8.124 112.402 120.570 -0.073 0.000 3.264 42 I HA 0.430 4.576 4.170 -0.040 0.000 0.315 42 I C -1.486 174.583 176.117 -0.080 0.000 1.154 42 I CA -2.028 59.236 61.300 -0.061 0.000 0.962 42 I CB 3.011 40.982 38.000 -0.048 0.000 1.265 42 I HN -0.774 7.374 8.210 -0.102 0.000 0.463 43 S N 1.216 116.890 115.700 -0.044 0.000 2.541 43 S HA 0.260 4.701 4.470 -0.048 0.000 0.283 43 S C 1.018 175.611 174.600 -0.013 0.000 1.196 43 S CA -1.667 56.517 58.200 -0.027 0.000 1.062 43 S CB 1.907 65.115 63.200 0.013 0.000 1.009 43 S HN 0.232 8.529 8.310 -0.022 0.000 0.502 44 A N 5.834 128.652 122.820 -0.004 0.000 1.940 44 A HA -0.414 3.858 4.320 -0.079 0.000 0.221 44 A C 1.983 179.738 177.584 0.285 0.000 1.190 44 A CA 3.572 55.681 52.037 0.120 0.000 0.647 44 A CB -1.111 18.063 19.000 0.291 0.000 0.821 44 A HN 0.875 9.019 8.150 -0.010 0.000 0.457 45 E N -2.883 117.453 120.200 0.227 0.000 2.085 45 E HA -0.306 4.241 4.350 0.328 0.000 0.194 45 E C 2.613 179.334 176.600 0.201 0.000 0.994 45 E CA 2.775 59.317 56.400 0.235 0.000 0.801 45 E CB -0.750 29.034 29.700 0.140 0.000 0.743 45 E HN 0.479 8.929 8.360 0.160 0.007 0.453 46 E N 0.188 120.462 120.200 0.122 0.000 2.051 46 E HA -0.337 4.051 4.350 0.062 0.000 0.192 46 E C 1.850 178.490 176.600 0.067 0.000 0.991 46 E CA 2.877 59.321 56.400 0.073 0.000 0.799 46 E CB -0.218 29.502 29.700 0.032 0.000 0.748 46 E HN -0.324 7.990 8.360 0.098 0.105 0.449 47 F N 0.497 120.382 119.950 -0.109 0.000 2.032 47 F HA -0.481 3.920 4.527 -0.209 0.000 0.297 47 F C 1.573 177.266 175.800 -0.179 0.000 1.125 47 F CA 3.659 61.517 58.000 -0.237 0.000 1.202 47 F CB -0.084 38.652 39.000 -0.440 0.000 0.958 47 F HN -0.610 7.781 8.300 0.152 0.000 0.491 48 W N -3.344 118.045 121.300 0.148 0.000 2.358 48 W HA -0.503 4.081 4.660 -0.126 0.000 0.303 48 W C 1.786 178.271 176.519 -0.057 0.000 1.208 48 W CA 2.808 60.159 57.345 0.010 0.000 1.274 48 W CB -0.606 28.928 29.460 0.124 0.000 1.138 48 W HN -0.625 7.695 8.180 0.233 0.000 0.515 49 A N -1.513 121.426 122.820 0.198 0.000 1.929 49 A HA -0.502 3.885 4.320 0.111 0.000 0.221 49 A C 1.127 178.728 177.584 0.029 0.000 1.211 49 A CA 3.149 55.243 52.037 0.096 0.000 0.657 49 A CB -0.645 18.395 19.000 0.065 0.000 0.827 49 A HN 0.175 8.413 8.150 0.245 0.059 0.462 50 N N -4.194 114.481 118.700 -0.041 0.000 2.305 50 N HA -0.109 4.606 4.740 -0.042 0.000 0.179 50 N C 1.226 176.674 175.510 -0.103 0.000 1.019 50 N CA 1.761 54.765 53.050 -0.078 0.000 0.869 50 N CB 0.415 38.834 38.487 -0.113 0.000 1.000 50 N HN -0.788 7.548 8.380 -0.072 0.002 0.431 51 R N -0.826 119.554 120.500 -0.199 0.000 2.159 51 R HA -0.320 3.865 4.340 -0.260 0.000 0.252 51 R C 1.285 177.577 176.300 -0.013 0.000 1.144 51 R CA 2.548 58.533 56.100 -0.190 0.000 0.961 51 R CB 0.008 30.151 30.300 -0.261 0.000 0.877 51 R HN -0.457 7.590 8.270 -0.290 0.049 0.444 52 L N -2.270 118.987 121.223 0.057 0.000 2.466 52 L HA 0.064 4.436 4.340 0.054 0.000 0.248 52 L C -0.574 176.309 176.870 0.021 0.000 1.240 52 L CA -0.060 54.814 54.840 0.056 0.000 1.180 52 L CB -2.118 39.986 42.059 0.075 0.000 1.413 52 L HN -0.231 8.047 8.230 0.084 0.003 0.406 53 N N 0.526 119.228 118.700 0.003 0.000 2.290 53 N HA -0.078 4.659 4.740 -0.004 0.000 0.179 53 N C 0.692 176.202 175.510 0.001 0.000 1.016 53 N CA 2.141 55.188 53.050 -0.004 0.000 0.871 53 N CB 0.818 39.296 38.487 -0.015 0.000 0.987 53 N HN -0.309 8.029 8.380 -0.001 0.041 0.431 54 V N -4.281 115.635 119.914 0.004 0.000 3.229 54 V HA -0.012 4.110 4.120 0.004 0.000 0.239 54 V C -0.535 175.564 176.094 0.009 0.000 1.390 54 V CA -0.009 62.294 62.300 0.005 0.000 1.231 54 V CB 1.303 33.129 31.823 0.004 0.000 1.025 54 V HN -0.442 7.751 8.190 0.006 0.000 0.461 55 N N 2.518 121.227 118.700 0.014 0.000 2.182 55 N HA -0.181 4.568 4.740 0.015 0.000 0.283 55 N C -0.799 174.718 175.510 0.011 0.000 1.380 55 N CA 1.605 54.665 53.050 0.016 0.000 0.874 55 N CB 0.148 38.653 38.487 0.028 0.000 1.190 55 N HN -0.018 8.371 8.380 0.015 0.000 0.494 56 S N 2.097 117.801 115.700 0.007 0.000 2.599 56 S HA 0.190 4.662 4.470 0.002 0.000 0.287 56 S C -1.059 173.542 174.600 0.002 0.000 1.105 56 S CA -0.479 57.723 58.200 0.004 0.000 0.899 56 S CB 1.645 64.848 63.200 0.005 0.000 1.100 56 S HN 0.123 8.438 8.310 0.008 0.000 0.482 57 G N 2.049 110.849 108.800 -0.001 0.000 2.389 57 G HA2 0.452 4.412 3.960 -0.002 0.000 0.328 57 G HA3 0.452 4.409 3.960 -0.006 0.000 0.328 57 G C -1.927 172.973 174.900 0.000 0.000 1.133 57 G CA -1.763 43.335 45.100 -0.002 0.000 0.891 57 G HN 0.063 8.353 8.290 -0.001 0.000 0.485 58 P HA 0.215 4.637 4.420 0.003 0.000 0.273 58 P C -1.016 176.284 177.300 0.001 0.000 1.250 58 P CA -0.656 62.444 63.100 0.001 0.000 0.793 58 P CB 0.843 32.544 31.700 0.001 0.000 1.011 59 S N -0.165 115.536 115.700 0.001 0.000 2.707 59 S HA 0.256 4.726 4.470 0.000 0.000 0.276 59 S C 0.171 174.770 174.600 -0.002 0.000 1.179 59 S CA -0.217 57.983 58.200 0.000 0.000 0.992 59 S CB 1.095 64.296 63.200 0.001 0.000 1.030 59 S HN -0.076 8.236 8.310 0.002 0.000 0.554 60 S N 0.352 116.049 115.700 -0.004 0.000 2.384 60 S HA 0.045 4.512 4.470 -0.005 0.000 0.217 60 S C 0.720 175.317 174.600 -0.005 0.000 1.041 60 S CA 0.864 59.061 58.200 -0.005 0.000 0.948 60 S CB 0.163 63.359 63.200 -0.007 0.000 0.872 60 S HN 0.404 8.711 8.310 -0.004 0.000 0.512 61 G N 0.000 108.796 108.800 -0.006 0.000 5.446 61 G HA2 0.000 nan 3.960 nan 0.000 0.244 61 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 61 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 61 G HN 0.000 8.286 8.290 -0.007 0.000 0.925