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 2ckz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLEERNAF LSDYEVLKFL TDLEKKHLWD QKSLAALXXX XXXXXXXRPY DATA SEQUENCE NHPELQGITR NVVNYLSIN 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.299 176.300 -0.001 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.602 32.600 0.003 0.000 0.000 2 K N 3.263 123.661 120.400 -0.003 0.000 2.427 2 K HA 0.702 5.022 4.320 -0.000 0.000 0.252 2 K C -1.004 175.591 176.600 -0.009 0.000 0.931 2 K CA -0.901 55.383 56.287 -0.005 0.000 0.793 2 K CB 3.154 35.651 32.500 -0.005 0.000 1.211 2 K HN 0.462 nan 8.250 nan 0.000 0.426 3 V N 5.140 125.047 119.914 -0.011 0.000 2.389 3 V HA 0.081 4.201 4.120 -0.000 0.000 0.264 3 V C 1.211 177.294 176.094 -0.018 0.000 1.049 3 V CA -0.158 62.132 62.300 -0.016 0.000 0.932 3 V CB 0.396 32.208 31.823 -0.018 0.000 1.011 3 V HN 0.735 nan 8.190 nan 0.000 0.475 4 L N 3.977 125.188 121.223 -0.020 0.000 2.270 4 L HA 0.198 4.538 4.340 -0.000 0.000 0.210 4 L C 0.701 177.555 176.870 -0.027 0.000 1.104 4 L CA 0.723 55.550 54.840 -0.021 0.000 0.804 4 L CB -0.032 42.015 42.059 -0.020 0.000 0.937 4 L HN 0.866 nan 8.230 nan 0.000 0.450 5 E N -0.815 119.364 120.200 -0.034 0.000 2.782 5 E HA 0.023 4.373 4.350 -0.000 0.000 0.372 5 E C -0.135 176.431 176.600 -0.058 0.000 0.944 5 E CA -0.140 56.233 56.400 -0.045 0.000 0.749 5 E CB 0.167 29.838 29.700 -0.048 0.000 1.453 5 E HN 0.302 nan 8.360 nan 0.000 0.402 6 E N 2.957 123.125 120.200 -0.054 0.000 2.130 6 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 6 E C 0.329 176.874 176.600 -0.092 0.000 0.998 6 E CA 0.819 57.183 56.400 -0.061 0.000 0.806 6 E CB -0.095 29.576 29.700 -0.048 0.000 0.738 6 E HN 0.369 nan 8.360 nan 0.000 0.459 7 R N 1.104 121.535 120.500 -0.115 0.000 2.396 7 R HA 0.242 4.582 4.340 -0.000 0.000 0.292 7 R C 0.002 176.182 176.300 -0.201 0.000 1.240 7 R CA -0.073 55.912 56.100 -0.192 0.000 1.270 7 R CB 0.324 30.493 30.300 -0.218 0.000 1.108 7 R HN 0.250 nan 8.270 nan 0.000 0.573 8 N N 0.922 119.515 118.700 -0.178 0.000 2.424 8 N HA 0.039 4.779 4.740 -0.000 0.000 0.178 8 N C -0.408 175.004 175.510 -0.164 0.000 1.060 8 N CA 0.222 53.188 53.050 -0.140 0.000 0.901 8 N CB 0.508 38.936 38.487 -0.099 0.000 0.979 8 N HN 0.503 nan 8.380 nan 0.000 0.451 9 A N -0.128 122.541 122.820 -0.251 0.000 2.592 9 A HA 0.337 4.657 4.320 -0.000 0.000 0.300 9 A C -1.855 175.559 177.584 -0.284 0.000 0.994 9 A CA -0.748 51.148 52.037 -0.235 0.000 0.707 9 A CB -0.245 18.704 19.000 -0.085 0.000 1.273 9 A HN 0.117 nan 8.150 nan 0.000 0.413 10 F N 0.988 120.931 119.950 -0.010 0.000 2.396 10 F HA 0.569 5.096 4.527 -0.000 0.000 0.343 10 F C 0.527 176.322 175.800 -0.008 0.000 1.104 10 F CA -0.163 57.833 58.000 -0.006 0.000 1.161 10 F CB 1.161 40.164 39.000 0.005 0.000 1.146 10 F HN 0.387 nan 8.300 nan 0.000 0.522 11 L N 3.504 124.816 121.223 0.147 0.000 2.265 11 L HA 0.316 4.656 4.340 -0.000 0.000 0.289 11 L C 0.366 177.307 176.870 0.117 0.000 1.033 11 L CA -0.756 54.132 54.840 0.081 0.000 0.814 11 L CB 1.222 43.280 42.059 -0.002 0.000 1.203 11 L HN 0.763 nan 8.230 nan 0.000 0.423 12 S N 1.091 116.864 115.700 0.121 0.000 2.569 12 S HA -0.015 4.455 4.470 -0.000 0.000 0.274 12 S C 0.860 175.534 174.600 0.125 0.000 1.353 12 S CA -0.527 57.746 58.200 0.122 0.000 1.023 12 S CB 0.863 64.144 63.200 0.135 0.000 0.876 12 S HN 0.621 nan 8.310 nan 0.000 0.540 13 D N 0.797 121.271 120.400 0.124 0.000 2.116 13 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 13 D C 1.490 177.877 176.300 0.145 0.000 0.998 13 D CA 1.996 56.071 54.000 0.126 0.000 0.836 13 D CB -0.403 40.462 40.800 0.108 0.000 0.951 13 D HN 0.819 nan 8.370 nan 0.000 0.449 14 Y N 2.070 122.399 120.300 0.049 0.000 2.070 14 Y HA -0.225 4.325 4.550 -0.000 0.000 0.280 14 Y C 2.233 178.174 175.900 0.068 0.000 1.148 14 Y CA 1.939 60.069 58.100 0.050 0.000 1.125 14 Y CB -0.370 38.112 38.460 0.036 0.000 0.975 14 Y HN -0.012 nan 8.280 nan 0.000 0.492 15 E N -0.661 119.573 120.200 0.057 0.000 2.114 15 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 15 E C 2.196 178.785 176.600 -0.018 0.000 1.008 15 E CA 1.915 58.304 56.400 -0.018 0.000 0.810 15 E CB -0.361 29.383 29.700 0.074 0.000 0.739 15 E HN 0.397 nan 8.360 nan 0.000 0.456 16 V N 1.231 121.160 119.914 0.024 0.000 2.244 16 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 16 V C 2.308 178.449 176.094 0.077 0.000 1.042 16 V CA 1.473 63.813 62.300 0.067 0.000 1.006 16 V CB -0.557 31.313 31.823 0.077 0.000 0.641 16 V HN 0.211 nan 8.190 nan 0.000 0.446 17 L N 0.470 121.701 121.223 0.014 0.000 2.051 17 L HA -0.253 4.087 4.340 -0.000 0.000 0.214 17 L C 2.415 179.241 176.870 -0.072 0.000 1.076 17 L CA 2.395 57.228 54.840 -0.012 0.000 0.758 17 L CB -0.785 41.258 42.059 -0.027 0.000 0.890 17 L HN 0.358 nan 8.230 nan 0.000 0.433 18 K N -1.232 119.041 120.400 -0.213 0.000 1.963 18 K HA -0.270 4.050 4.320 -0.000 0.000 0.216 18 K C 2.256 178.831 176.600 -0.042 0.000 1.045 18 K CA 1.941 58.102 56.287 -0.210 0.000 0.954 18 K CB -0.729 31.549 32.500 -0.370 0.000 0.732 18 K HN 0.247 nan 8.250 nan 0.000 0.442 19 F N 1.896 121.777 119.950 -0.115 0.000 2.082 19 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 19 F C 1.800 177.583 175.800 -0.027 0.000 1.091 19 F CA 1.754 59.718 58.000 -0.060 0.000 1.230 19 F CB -0.196 38.781 39.000 -0.039 0.000 0.983 19 F HN 0.106 nan 8.300 nan 0.000 0.485 20 L N -1.135 120.186 121.223 0.164 0.000 2.156 20 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 20 L C 2.420 179.282 176.870 -0.013 0.000 1.095 20 L CA 1.483 56.373 54.840 0.083 0.000 0.770 20 L CB -0.847 41.333 42.059 0.201 0.000 0.914 20 L HN 0.197 nan 8.230 nan 0.000 0.439 21 T N -0.832 113.709 114.554 -0.023 0.000 2.732 21 T HA -0.159 4.191 4.350 -0.000 0.000 0.261 21 T C 1.425 176.075 174.700 -0.083 0.000 1.040 21 T CA 1.318 63.402 62.100 -0.027 0.000 1.145 21 T CB -0.072 68.779 68.868 -0.028 0.000 0.866 21 T HN 0.286 nan 8.240 nan 0.000 0.427 22 D N 1.007 121.321 120.400 -0.143 0.000 2.218 22 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 22 D C 1.949 178.086 176.300 -0.273 0.000 0.976 22 D CA 0.509 54.397 54.000 -0.187 0.000 0.853 22 D CB -0.245 40.440 40.800 -0.193 0.000 0.939 22 D HN 0.236 nan 8.370 nan 0.000 0.481 23 L N 1.371 122.393 121.223 -0.336 0.000 2.056 23 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 23 L C 1.822 178.549 176.870 -0.239 0.000 1.078 23 L CA 1.646 56.262 54.840 -0.373 0.000 0.749 23 L CB -0.391 41.428 42.059 -0.399 0.000 0.901 23 L HN -0.089 nan 8.230 nan 0.000 0.433 24 E N -0.620 119.554 120.200 -0.043 0.000 2.265 24 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 24 E C 1.925 178.462 176.600 -0.105 0.000 0.996 24 E CA 0.749 57.212 56.400 0.104 0.000 0.832 24 E CB 0.013 29.867 29.700 0.256 0.000 0.756 24 E HN 0.545 nan 8.360 nan 0.000 0.491 25 K N 1.080 121.376 120.400 -0.173 0.000 1.980 25 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 25 K C 2.050 178.458 176.600 -0.320 0.000 1.043 25 K CA 0.720 56.893 56.287 -0.190 0.000 0.938 25 K CB -0.153 32.253 32.500 -0.157 0.000 0.724 25 K HN -0.046 nan 8.250 nan 0.000 0.438 26 K N 0.339 120.465 120.400 -0.456 0.000 2.189 26 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 26 K C 1.517 177.683 176.600 -0.723 0.000 1.046 26 K CA 1.411 57.326 56.287 -0.620 0.000 0.928 26 K CB -0.170 31.804 32.500 -0.877 0.000 0.720 26 K HN 0.342 nan 8.250 nan 0.000 0.458 27 H N -0.570 118.151 119.070 -0.582 0.000 2.542 27 H HA 0.147 4.703 4.556 -0.000 0.000 0.283 27 H C -0.348 174.547 175.328 -0.722 0.000 1.059 27 H CA -0.180 55.385 56.048 -0.804 0.000 1.162 27 H CB 0.292 29.122 29.762 -1.553 0.000 1.539 27 H HN -0.042 nan 8.280 nan 0.000 0.543 28 L N 0.413 121.446 121.223 -0.316 0.000 3.755 28 L HA -0.229 4.111 4.340 -0.000 0.000 0.587 28 L C -0.498 176.430 176.870 0.097 0.000 1.235 28 L CA 0.396 55.181 54.840 -0.093 0.000 0.876 28 L CB -1.511 40.535 42.059 -0.022 0.000 1.431 28 L HN 0.475 nan 8.230 nan 0.000 0.840 29 W N -0.500 120.837 121.300 0.062 0.000 2.407 29 W HA 0.368 5.028 4.660 0.000 0.000 0.370 29 W C 0.549 177.089 176.519 0.035 0.000 0.928 29 W CA -0.808 56.573 57.345 0.059 0.000 2.005 29 W CB 0.269 29.778 29.460 0.081 0.000 1.171 29 W HN 0.247 nan 8.180 nan 0.000 0.572 30 D N 0.151 120.672 120.400 0.202 0.000 2.229 30 D HA 0.116 4.755 4.640 -0.000 0.000 0.249 30 D C 1.219 177.575 176.300 0.093 0.000 1.027 30 D CA -0.242 53.831 54.000 0.122 0.000 0.923 30 D CB 1.800 42.641 40.800 0.069 0.000 1.174 30 D HN -0.045 nan 8.370 nan 0.000 0.443 31 Q N 0.803 120.645 119.800 0.070 0.000 2.082 31 Q HA -0.250 4.090 4.340 -0.000 0.000 0.211 31 Q C 1.680 177.708 176.000 0.047 0.000 1.002 31 Q CA 1.838 57.673 55.803 0.053 0.000 0.868 31 Q CB 0.079 28.842 28.738 0.041 0.000 0.931 31 Q HN 0.385 nan 8.270 nan 0.000 0.414 32 K N 0.112 120.536 120.400 0.040 0.000 1.969 32 K HA -0.141 4.179 4.320 -0.000 0.000 0.216 32 K C 2.318 178.940 176.600 0.035 0.000 1.048 32 K CA 1.744 58.050 56.287 0.031 0.000 0.948 32 K CB -0.330 32.183 32.500 0.022 0.000 0.726 32 K HN 0.229 nan 8.250 nan 0.000 0.442 33 S N 1.398 117.122 115.700 0.039 0.000 2.469 33 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 33 S C 1.980 176.618 174.600 0.063 0.000 0.998 33 S CA 0.818 59.043 58.200 0.042 0.000 0.957 33 S CB -0.391 62.830 63.200 0.033 0.000 0.764 33 S HN 0.189 nan 8.310 nan 0.000 0.514 34 L N 0.467 121.737 121.223 0.077 0.000 2.179 34 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 34 L C 2.865 179.770 176.870 0.059 0.000 1.096 34 L CA 1.113 56.005 54.840 0.086 0.000 0.779 34 L CB -0.517 41.597 42.059 0.092 0.000 0.922 34 L HN 0.492 nan 8.230 nan 0.000 0.443 35 A N -0.728 122.119 122.820 0.046 0.000 2.081 35 A HA 0.173 4.493 4.320 -0.000 0.000 0.214 35 A C 2.071 179.673 177.584 0.029 0.000 1.158 35 A CA 0.925 52.983 52.037 0.034 0.000 0.724 35 A CB -0.214 18.802 19.000 0.028 0.000 0.826 35 A HN 0.318 nan 8.150 nan 0.000 0.463 36 A N -0.761 122.077 122.820 0.030 0.000 2.307 36 A HA 0.587 4.907 4.320 -0.000 0.000 0.218 36 A C 0.636 178.235 177.584 0.026 0.000 1.228 36 A CA -0.022 52.029 52.037 0.024 0.000 0.857 36 A CB -0.218 18.794 19.000 0.020 0.000 0.897 36 A HN 0.395 nan 8.150 nan 0.000 0.495 49 P HA -0.321 nan 4.420 nan 0.000 0.298 49 P C -1.037 176.392 177.300 0.215 0.000 1.959 49 P CA 0.137 63.318 63.100 0.134 0.000 1.748 49 P CB 0.196 32.024 31.700 0.215 0.000 0.260 50 Y N 1.582 121.895 120.300 0.023 0.000 2.717 50 Y HA -0.037 4.512 4.550 -0.000 0.000 0.330 50 Y C 2.073 178.153 175.900 0.300 0.000 1.217 50 Y CA 0.715 58.847 58.100 0.053 0.000 1.506 50 Y CB 0.017 38.275 38.460 -0.338 0.000 1.268 50 Y HN 0.485 nan 8.280 nan 0.000 0.561 51 N N 3.435 122.036 118.700 -0.165 0.000 2.039 51 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 51 N C -0.102 175.337 175.510 -0.119 0.000 1.044 51 N CA 1.464 54.440 53.050 -0.125 0.000 0.847 51 N CB -0.558 37.818 38.487 -0.185 0.000 1.030 51 N HN 0.825 nan 8.380 nan 0.000 0.422 52 H N 0.776 119.578 119.070 -0.448 0.000 3.012 52 H HA -0.101 4.455 4.556 -0.000 0.000 0.227 52 H C -1.555 173.712 175.328 -0.102 0.000 0.720 52 H CA 0.141 56.061 56.048 -0.213 0.000 1.490 52 H CB 0.690 30.403 29.762 -0.083 0.000 1.343 52 H HN 0.413 nan 8.280 nan 0.000 0.455 53 P HA -0.089 nan 4.420 nan 0.000 0.220 53 P C 0.695 177.933 177.300 -0.103 0.000 1.154 53 P CA 1.072 64.089 63.100 -0.138 0.000 0.830 53 P CB 0.492 32.110 31.700 -0.137 0.000 0.803 54 E N -0.060 120.133 120.200 -0.012 0.000 2.046 54 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 54 E C 2.127 178.791 176.600 0.106 0.000 0.982 54 E CA 0.601 57.030 56.400 0.049 0.000 0.800 54 E CB -0.683 29.061 29.700 0.074 0.000 0.756 54 E HN 0.078 nan 8.360 nan 0.000 0.449 55 L N 1.568 122.980 121.223 0.315 0.000 2.017 55 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 55 L C 2.447 179.303 176.870 -0.023 0.000 1.073 55 L CA 1.909 56.844 54.840 0.158 0.000 0.745 55 L CB -0.605 41.506 42.059 0.087 0.000 0.894 55 L HN 0.089 nan 8.230 nan 0.000 0.432 56 Q N -0.755 118.816 119.800 -0.382 0.000 2.096 56 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 56 Q C 1.996 177.663 176.000 -0.555 0.000 0.982 56 Q CA 1.825 56.873 55.803 -1.258 0.000 0.850 56 Q CB -0.516 27.108 28.738 -1.856 0.000 0.901 56 Q HN 0.646 nan 8.270 nan 0.000 0.422 57 G N 1.790 110.398 108.800 -0.321 0.000 2.639 57 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.216 57 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.216 57 G C 1.388 176.226 174.900 -0.104 0.000 1.267 57 G CA 0.957 45.949 45.100 -0.180 0.000 0.801 57 G HN 0.501 nan 8.290 nan 0.000 0.592 58 I N 0.840 121.380 120.570 -0.050 0.000 2.361 58 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 58 I C 2.736 178.863 176.117 0.017 0.000 1.133 58 I CA 1.849 63.142 61.300 -0.011 0.000 1.413 58 I CB -0.282 37.725 38.000 0.011 0.000 1.073 58 I HN 0.195 nan 8.210 nan 0.000 0.424 59 T N 0.615 115.187 114.554 0.030 0.000 2.720 59 T HA -0.252 4.097 4.350 -0.000 0.000 0.268 59 T C 1.906 176.653 174.700 0.079 0.000 1.037 59 T CA 1.671 63.830 62.100 0.099 0.000 1.144 59 T CB -0.309 68.676 68.868 0.194 0.000 0.864 59 T HN 0.282 nan 8.240 nan 0.000 0.444 60 R N 1.779 122.289 120.500 0.017 0.000 2.062 60 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 60 R C 2.296 178.621 176.300 0.041 0.000 1.136 60 R CA 1.422 57.537 56.100 0.024 0.000 0.948 60 R CB -0.808 29.474 30.300 -0.031 0.000 0.845 60 R HN 0.302 nan 8.270 nan 0.000 0.430 61 N N -0.067 118.646 118.700 0.022 0.000 2.094 61 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 61 N C 1.728 177.283 175.510 0.076 0.000 1.023 61 N CA 1.889 54.961 53.050 0.038 0.000 0.857 61 N CB -0.239 38.251 38.487 0.006 0.000 1.013 61 N HN 0.113 nan 8.380 nan 0.000 0.426 62 V N 1.005 120.963 119.914 0.072 0.000 2.407 62 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 62 V C 2.512 178.706 176.094 0.166 0.000 1.055 62 V CA 1.185 63.549 62.300 0.106 0.000 1.049 62 V CB -0.635 31.245 31.823 0.095 0.000 0.662 62 V HN 0.058 nan 8.190 nan 0.000 0.455 63 V N 0.348 120.339 119.914 0.127 0.000 2.307 63 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 63 V C 2.257 178.417 176.094 0.110 0.000 1.045 63 V CA 1.905 64.273 62.300 0.114 0.000 1.024 63 V CB -0.919 30.959 31.823 0.091 0.000 0.651 63 V HN 0.534 nan 8.190 nan 0.000 0.449 64 N N -0.812 117.952 118.700 0.106 0.000 2.443 64 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 64 N C 1.655 177.240 175.510 0.124 0.000 1.037 64 N CA 1.440 54.545 53.050 0.093 0.000 0.896 64 N CB -0.176 38.357 38.487 0.078 0.000 0.959 64 N HN 0.703 nan 8.380 nan 0.000 0.442 65 Y N 1.238 121.554 120.300 0.028 0.000 2.177 65 Y HA 0.099 4.649 4.550 -0.000 0.000 0.291 65 Y C 2.115 178.035 175.900 0.032 0.000 1.117 65 Y CA 0.950 59.067 58.100 0.028 0.000 1.114 65 Y CB -0.411 38.066 38.460 0.028 0.000 1.017 65 Y HN -0.120 nan 8.280 nan 0.000 0.505 66 L N 0.339 121.601 121.223 0.066 0.000 2.456 66 L HA -0.112 4.228 4.340 -0.000 0.000 0.224 66 L C 2.059 178.907 176.870 -0.036 0.000 1.148 66 L CA 1.311 56.134 54.840 -0.029 0.000 0.825 66 L CB -0.644 41.474 42.059 0.099 0.000 0.937 66 L HN 0.345 nan 8.230 nan 0.000 0.450 67 S N -1.533 114.161 115.700 -0.010 0.000 2.548 67 S HA 0.142 4.612 4.470 -0.000 0.000 0.215 67 S C 1.669 176.254 174.600 -0.025 0.000 0.976 67 S CA -0.126 58.074 58.200 0.000 0.000 0.908 67 S CB 0.058 63.274 63.200 0.026 0.000 0.781 67 S HN 0.298 nan 8.310 nan 0.000 0.519 68 I N 2.100 122.630 120.570 -0.066 0.000 2.272 68 I HA 0.190 4.360 4.170 -0.000 0.000 0.235 68 I C 1.396 177.460 176.117 -0.090 0.000 1.071 68 I CA 1.256 62.515 61.300 -0.068 0.000 1.374 68 I CB -0.405 37.550 38.000 -0.075 0.000 1.121 68 I HN 0.665 nan 8.210 nan 0.000 0.420 69 N N 0.000 118.608 118.700 -0.154 0.000 1.763 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 69 N CA 0.000 nan 53.050 nan 0.000 0.885 69 N CB 0.000 nan 38.487 nan 0.000 1.341 69 N HN 0.000 nan 8.380 nan 0.000 0.667