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 2noj_1_F DATA FIRST_RESID 52 DATA SEQUENCE NKKVVDAQKA VELFKRTRTV ATHRKAQRAV NLIHFQHSYE KKKLQRQIDL DATA SEQUENCE VLKYNTLK 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 52 N HA 0.000 nan 4.740 nan 0.000 0.220 52 N C 0.000 175.502 175.510 -0.014 0.000 1.280 52 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 52 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 53 K N 1.556 121.946 120.400 -0.016 0.000 2.044 53 K HA 0.049 4.366 4.320 -0.006 0.000 0.204 53 K C 1.445 178.035 176.600 -0.017 0.000 1.049 53 K CA 1.436 57.714 56.287 -0.014 0.000 0.945 53 K CB -0.771 31.720 32.500 -0.015 0.000 0.724 53 K HN 0.613 nan 8.250 nan 0.000 0.440 54 K N 0.675 121.058 120.400 -0.027 0.000 2.089 54 K HA -0.116 4.200 4.320 -0.006 0.000 0.210 54 K C 2.140 178.726 176.600 -0.023 0.000 1.048 54 K CA 1.510 57.774 56.287 -0.039 0.000 0.926 54 K CB -0.883 31.577 32.500 -0.066 0.000 0.714 54 K HN 0.215 nan 8.250 nan 0.000 0.448 55 V N 1.422 121.332 119.914 -0.008 0.000 2.392 55 V HA -0.210 3.906 4.120 -0.006 0.000 0.249 55 V C 2.513 178.611 176.094 0.006 0.000 1.059 55 V CA 1.466 63.770 62.300 0.006 0.000 1.051 55 V CB -0.397 31.437 31.823 0.019 0.000 0.658 55 V HN 0.023 nan 8.190 nan 0.000 0.455 56 V N 0.531 120.447 119.914 0.002 0.000 2.379 56 V HA -0.215 3.902 4.120 -0.006 0.000 0.245 56 V C 2.624 178.720 176.094 0.003 0.000 1.044 56 V CA 2.250 64.553 62.300 0.005 0.000 1.036 56 V CB -1.299 30.525 31.823 0.003 0.000 0.664 56 V HN 0.763 nan 8.190 nan 0.000 0.453 57 D N 0.125 120.523 120.400 -0.004 0.000 2.149 57 D HA -0.130 4.507 4.640 -0.006 0.000 0.198 57 D C 2.151 178.448 176.300 -0.004 0.000 0.990 57 D CA 1.775 55.770 54.000 -0.007 0.000 0.839 57 D CB -0.367 40.423 40.800 -0.018 0.000 0.948 57 D HN 0.566 nan 8.370 nan 0.000 0.460 58 A N -0.238 122.579 122.820 -0.005 0.000 1.930 58 A HA -0.092 4.225 4.320 -0.006 0.000 0.217 58 A C 2.234 179.828 177.584 0.017 0.000 1.175 58 A CA 1.824 53.861 52.037 -0.000 0.000 0.627 58 A CB -0.390 18.608 19.000 -0.003 0.000 0.815 58 A HN 0.538 nan 8.150 nan 0.000 0.443 59 Q N -0.620 119.192 119.800 0.019 0.000 2.167 59 Q HA -0.136 4.200 4.340 -0.006 0.000 0.202 59 Q C 2.466 178.485 176.000 0.032 0.000 0.970 59 Q CA 2.040 57.860 55.803 0.028 0.000 0.855 59 Q CB -0.301 28.451 28.738 0.024 0.000 0.911 59 Q HN 0.706 nan 8.270 nan 0.000 0.438 60 K N 0.463 120.878 120.400 0.025 0.000 2.167 60 K HA 0.139 4.455 4.320 -0.006 0.000 0.203 60 K C 1.979 178.602 176.600 0.039 0.000 1.052 60 K CA 1.094 57.398 56.287 0.028 0.000 0.956 60 K CB -0.798 31.713 32.500 0.018 0.000 0.735 60 K HN 0.307 nan 8.250 nan 0.000 0.451 61 A N 0.547 123.387 122.820 0.034 0.000 1.930 61 A HA 0.069 4.385 4.320 -0.006 0.000 0.217 61 A C 2.554 180.193 177.584 0.092 0.000 1.175 61 A CA 1.647 53.709 52.037 0.041 0.000 0.627 61 A CB -0.363 18.641 19.000 0.007 0.000 0.815 61 A HN 0.254 nan 8.150 nan 0.000 0.443 62 V N -0.003 119.968 119.914 0.095 0.000 2.283 62 V HA -0.162 3.955 4.120 -0.006 0.000 0.243 62 V C 3.125 179.310 176.094 0.151 0.000 1.039 62 V CA 2.505 64.897 62.300 0.154 0.000 1.016 62 V CB -1.247 30.642 31.823 0.110 0.000 0.650 62 V HN 0.755 nan 8.190 nan 0.000 0.449 63 E N 0.065 120.318 120.200 0.089 0.000 2.130 63 E HA -0.226 4.121 4.350 -0.006 0.000 0.196 63 E C 2.166 178.807 176.600 0.068 0.000 0.998 63 E CA 2.310 58.747 56.400 0.062 0.000 0.806 63 E CB -1.220 28.505 29.700 0.042 0.000 0.738 63 E HN 0.663 nan 8.360 nan 0.000 0.459 64 L N -0.717 120.562 121.223 0.093 0.000 2.056 64 L HA 0.263 4.599 4.340 -0.006 0.000 0.207 64 L C 2.729 179.691 176.870 0.153 0.000 1.078 64 L CA 2.249 57.148 54.840 0.098 0.000 0.749 64 L CB -1.377 40.737 42.059 0.091 0.000 0.901 64 L HN 0.577 nan 8.230 nan 0.000 0.433 65 F N 0.303 120.270 119.950 0.028 0.000 2.134 65 F HA -0.138 4.386 4.527 -0.005 0.000 0.299 65 F C 2.478 178.299 175.800 0.035 0.000 1.097 65 F CA 2.111 60.136 58.000 0.041 0.000 1.264 65 F CB -0.457 38.580 39.000 0.062 0.000 1.001 65 F HN 0.258 nan 8.300 nan 0.000 0.479 66 K N -0.093 120.230 120.400 -0.128 0.000 2.442 66 K HA -0.140 4.177 4.320 -0.006 0.000 0.198 66 K C 2.223 178.726 176.600 -0.161 0.000 1.044 66 K CA 1.122 57.264 56.287 -0.242 0.000 0.948 66 K CB 0.003 32.449 32.500 -0.091 0.000 0.762 66 K HN 0.395 nan 8.250 nan 0.000 0.472 67 R N -0.404 120.048 120.500 -0.080 0.000 2.191 67 R HA 0.050 4.386 4.340 -0.006 0.000 0.196 67 R C 2.003 178.283 176.300 -0.033 0.000 0.991 67 R CA 1.007 57.080 56.100 -0.045 0.000 1.075 67 R CB -0.833 29.462 30.300 -0.008 0.000 1.040 67 R HN 0.171 nan 8.270 nan 0.000 0.526 68 T N -0.004 114.550 114.554 0.000 0.000 2.852 68 T HA 0.104 4.451 4.350 -0.006 0.000 0.256 68 T C 0.352 175.064 174.700 0.020 0.000 1.038 68 T CA 0.467 62.590 62.100 0.038 0.000 1.141 68 T CB -0.021 68.910 68.868 0.106 0.000 0.869 68 T HN 0.571 nan 8.240 nan 0.000 0.439 69 R N 2.154 122.640 120.500 -0.023 0.000 3.201 69 R HA -0.116 4.220 4.340 -0.006 0.000 0.254 69 R C -0.509 175.876 176.300 0.142 0.000 0.978 69 R CA 0.568 56.618 56.100 -0.083 0.000 0.661 69 R CB -2.473 27.740 30.300 -0.144 0.000 1.170 69 R HN 0.678 nan 8.270 nan 0.000 0.430 70 T N -4.950 109.799 114.554 0.325 0.000 2.865 70 T HA 0.501 4.847 4.350 -0.006 0.000 0.294 70 T C 1.095 175.957 174.700 0.269 0.000 1.119 70 T CA -0.684 61.557 62.100 0.236 0.000 1.007 70 T CB 2.164 71.122 68.868 0.149 0.000 1.225 70 T HN -0.124 nan 8.240 nan 0.000 0.515 71 V N 1.262 121.272 119.914 0.161 0.000 2.358 71 V HA -0.049 4.067 4.120 -0.006 0.000 0.246 71 V C 3.142 179.266 176.094 0.050 0.000 1.047 71 V CA 2.422 64.796 62.300 0.122 0.000 1.035 71 V CB -1.488 30.383 31.823 0.081 0.000 0.658 71 V HN 1.076 nan 8.190 nan 0.000 0.452 72 A N 0.845 123.692 122.820 0.045 0.000 1.908 72 A HA -0.254 4.062 4.320 -0.006 0.000 0.218 72 A C 2.497 180.075 177.584 -0.010 0.000 1.181 72 A CA 2.730 54.771 52.037 0.008 0.000 0.627 72 A CB -0.999 18.015 19.000 0.023 0.000 0.818 72 A HN 0.651 nan 8.150 nan 0.000 0.445 73 T N -3.164 111.425 114.554 0.058 0.000 2.857 73 T HA -0.154 4.193 4.350 -0.006 0.000 0.266 73 T C 1.835 176.436 174.700 -0.164 0.000 1.048 73 T CA 1.640 63.785 62.100 0.075 0.000 1.139 73 T CB -0.551 68.492 68.868 0.292 0.000 0.874 73 T HN 0.657 nan 8.240 nan 0.000 0.455 74 H N 2.052 120.823 119.070 -0.498 0.000 2.326 74 H HA 0.112 4.662 4.556 -0.010 0.000 0.301 74 H C 2.439 177.427 175.328 -0.567 0.000 1.081 74 H CA 1.637 56.969 56.048 -1.192 0.000 1.334 74 H CB -0.330 28.905 29.762 -0.877 0.000 1.385 74 H HN 0.302 nan 8.280 nan 0.000 0.504 75 R N 0.113 120.267 120.500 -0.577 0.000 2.113 75 R HA -0.196 4.140 4.340 -0.006 0.000 0.244 75 R C 2.768 178.853 176.300 -0.358 0.000 1.142 75 R CA 2.471 58.276 56.100 -0.492 0.000 0.953 75 R CB -0.419 29.732 30.300 -0.249 0.000 0.860 75 R HN 0.507 nan 8.270 nan 0.000 0.438 76 K N 0.834 121.088 120.400 -0.243 0.000 2.026 76 K HA 0.004 4.321 4.320 -0.006 0.000 0.208 76 K C 2.181 178.687 176.600 -0.157 0.000 1.048 76 K CA 1.507 57.701 56.287 -0.155 0.000 0.929 76 K CB -1.047 31.400 32.500 -0.088 0.000 0.713 76 K HN 0.373 nan 8.250 nan 0.000 0.439 77 A N 0.665 123.370 122.820 -0.192 0.000 1.883 77 A HA -0.245 4.071 4.320 -0.006 0.000 0.217 77 A C 2.442 179.943 177.584 -0.139 0.000 1.186 77 A CA 2.360 54.321 52.037 -0.126 0.000 0.624 77 A CB -0.571 18.364 19.000 -0.109 0.000 0.822 77 A HN 0.636 nan 8.150 nan 0.000 0.444 78 Q N -0.183 119.462 119.800 -0.257 0.000 2.084 78 Q HA -0.164 4.172 4.340 -0.006 0.000 0.202 78 Q C 2.209 178.126 176.000 -0.138 0.000 0.978 78 Q CA 2.161 57.847 55.803 -0.194 0.000 0.844 78 Q CB -0.342 28.201 28.738 -0.325 0.000 0.898 78 Q HN 0.643 nan 8.270 nan 0.000 0.426 79 R N -0.723 119.681 120.500 -0.161 0.000 2.066 79 R HA -0.101 4.236 4.340 -0.006 0.000 0.232 79 R C 2.076 178.330 176.300 -0.077 0.000 1.131 79 R CA 1.289 57.324 56.100 -0.107 0.000 0.955 79 R CB -0.490 29.745 30.300 -0.108 0.000 0.851 79 R HN 0.343 nan 8.270 nan 0.000 0.432 80 A N 0.451 123.226 122.820 -0.076 0.000 1.873 80 A HA -0.165 4.151 4.320 -0.006 0.000 0.218 80 A C 2.262 179.819 177.584 -0.045 0.000 1.193 80 A CA 1.951 53.955 52.037 -0.055 0.000 0.629 80 A CB -0.814 18.162 19.000 -0.041 0.000 0.826 80 A HN 0.252 nan 8.150 nan 0.000 0.447 81 V N 0.799 120.691 119.914 -0.037 0.000 2.594 81 V HA -0.215 3.901 4.120 -0.006 0.000 0.253 81 V C 2.048 178.131 176.094 -0.018 0.000 1.069 81 V CA 2.038 64.326 62.300 -0.019 0.000 1.082 81 V CB -0.954 30.865 31.823 -0.008 0.000 0.680 81 V HN 0.550 nan 8.190 nan 0.000 0.469 82 N N -0.079 118.605 118.700 -0.027 0.000 2.409 82 N HA 0.051 4.788 4.740 -0.006 0.000 0.179 82 N C 1.545 177.059 175.510 0.006 0.000 1.032 82 N CA 0.814 53.859 53.050 -0.008 0.000 0.898 82 N CB -0.114 38.363 38.487 -0.016 0.000 0.971 82 N HN 0.407 nan 8.380 nan 0.000 0.441 83 L N 0.454 121.650 121.223 -0.045 0.000 2.478 83 L HA 0.153 4.489 4.340 -0.006 0.000 0.223 83 L C 0.341 177.053 176.870 -0.263 0.000 1.140 83 L CA 0.170 54.925 54.840 -0.142 0.000 0.842 83 L CB -0.117 41.853 42.059 -0.148 0.000 0.953 83 L HN -0.000 nan 8.230 nan 0.000 0.452 84 I N 0.611 121.123 120.570 -0.096 0.000 2.453 84 I HA -0.073 4.093 4.170 -0.006 0.000 0.300 84 I C 1.378 177.529 176.117 0.056 0.000 1.159 84 I CA -0.228 61.047 61.300 -0.042 0.000 1.379 84 I CB 0.104 38.118 38.000 0.023 0.000 1.460 84 I HN 0.167 nan 8.210 nan 0.000 0.601 85 H N 4.498 123.596 119.070 0.047 0.000 2.387 85 H HA -0.175 4.376 4.556 -0.007 0.000 0.299 85 H C 0.737 176.082 175.328 0.027 0.000 1.099 85 H CA 0.943 57.008 56.048 0.028 0.000 1.315 85 H CB -0.227 29.556 29.762 0.035 0.000 1.380 85 H HN 0.476 nan 8.280 nan 0.000 0.513 86 F N 3.766 123.766 119.950 0.083 0.000 2.552 86 F HA -0.019 4.507 4.527 -0.001 0.000 0.342 86 F C 1.187 176.971 175.800 -0.027 0.000 1.257 86 F CA -0.505 57.504 58.000 0.015 0.000 1.058 86 F CB 0.363 39.384 39.000 0.035 0.000 1.288 86 F HN -0.040 nan 8.300 nan 0.000 0.627 87 Q N 2.772 122.286 119.800 -0.476 0.000 2.297 87 Q HA -0.204 4.133 4.340 -0.006 0.000 0.208 87 Q C 1.326 177.098 176.000 -0.381 0.000 0.981 87 Q CA 1.378 56.938 55.803 -0.405 0.000 0.876 87 Q CB -0.440 28.030 28.738 -0.446 0.000 0.921 87 Q HN 0.722 nan 8.270 nan 0.000 0.446 88 H N -0.724 118.021 119.070 -0.542 0.000 2.526 88 H HA 0.169 4.721 4.556 -0.007 0.000 0.274 88 H C 0.262 175.730 175.328 0.234 0.000 0.999 88 H CA -0.221 55.716 56.048 -0.185 0.000 1.157 88 H CB 0.187 29.808 29.762 -0.235 0.000 1.407 88 H HN -0.014 nan 8.280 nan 0.000 0.568 89 S N 0.869 116.850 115.700 0.468 0.000 2.515 89 S HA -0.096 4.371 4.470 -0.006 0.000 0.285 89 S C 1.259 176.034 174.600 0.291 0.000 1.265 89 S CA -0.348 58.127 58.200 0.458 0.000 1.079 89 S CB 0.071 63.487 63.200 0.359 0.000 0.877 89 S HN 0.342 nan 8.310 nan 0.000 0.493 90 Y N 4.462 124.862 120.300 0.166 0.000 2.224 90 Y HA -0.069 4.478 4.550 -0.005 0.000 0.289 90 Y C 2.145 178.096 175.900 0.086 0.000 1.146 90 Y CA 1.876 60.041 58.100 0.108 0.000 1.182 90 Y CB -0.050 38.460 38.460 0.083 0.000 0.983 90 Y HN 0.714 nan 8.280 nan 0.000 0.524 91 E N 0.503 120.786 120.200 0.137 0.000 2.118 91 E HA -0.240 4.107 4.350 -0.006 0.000 0.195 91 E C 2.123 178.720 176.600 -0.005 0.000 0.992 91 E CA 1.162 57.592 56.400 0.050 0.000 0.804 91 E CB -0.291 29.457 29.700 0.080 0.000 0.741 91 E HN 0.504 nan 8.360 nan 0.000 0.458 92 K N 1.459 121.876 120.400 0.029 0.000 1.978 92 K HA -0.197 4.119 4.320 -0.006 0.000 0.214 92 K C 2.077 178.652 176.600 -0.042 0.000 1.049 92 K CA 2.076 58.372 56.287 0.014 0.000 0.939 92 K CB -0.130 32.400 32.500 0.051 0.000 0.721 92 K HN 0.049 nan 8.250 nan 0.000 0.441 93 K N 0.452 120.800 120.400 -0.087 0.000 2.360 93 K HA -0.165 4.151 4.320 -0.006 0.000 0.201 93 K C 1.989 178.460 176.600 -0.214 0.000 1.046 93 K CA 1.433 57.637 56.287 -0.139 0.000 0.945 93 K CB -0.023 32.389 32.500 -0.147 0.000 0.750 93 K HN 0.096 nan 8.250 nan 0.000 0.464 94 K N 1.300 121.532 120.400 -0.279 0.000 2.137 94 K HA 0.064 4.381 4.320 -0.006 0.000 0.202 94 K C 2.034 178.581 176.600 -0.087 0.000 1.052 94 K CA 0.345 56.493 56.287 -0.232 0.000 0.961 94 K CB 0.046 32.410 32.500 -0.228 0.000 0.741 94 K HN 0.114 nan 8.250 nan 0.000 0.452 95 L N 0.857 122.048 121.223 -0.053 0.000 2.093 95 L HA -0.176 4.161 4.340 -0.006 0.000 0.208 95 L C 2.587 179.465 176.870 0.014 0.000 1.085 95 L CA 1.031 55.870 54.840 -0.002 0.000 0.755 95 L CB -0.256 41.809 42.059 0.009 0.000 0.904 95 L HN 0.280 nan 8.230 nan 0.000 0.435 96 Q N 0.405 120.201 119.800 -0.007 0.000 2.079 96 Q HA -0.233 4.104 4.340 -0.006 0.000 0.200 96 Q C 2.198 178.208 176.000 0.016 0.000 0.974 96 Q CA 1.606 57.415 55.803 0.009 0.000 0.840 96 Q CB -0.135 28.597 28.738 -0.009 0.000 0.898 96 Q HN 0.250 nan 8.270 nan 0.000 0.430 97 R N -0.704 119.792 120.500 -0.008 0.000 2.083 97 R HA -0.189 4.148 4.340 -0.006 0.000 0.237 97 R C 2.062 178.378 176.300 0.027 0.000 1.137 97 R CA 1.705 57.805 56.100 0.000 0.000 0.951 97 R CB -0.082 30.209 30.300 -0.016 0.000 0.851 97 R HN 0.260 nan 8.270 nan 0.000 0.434 98 Q N 0.469 120.290 119.800 0.036 0.000 2.124 98 Q HA -0.149 4.188 4.340 -0.006 0.000 0.202 98 Q C 2.184 178.242 176.000 0.097 0.000 0.977 98 Q CA 1.440 57.276 55.803 0.055 0.000 0.850 98 Q CB -0.215 28.556 28.738 0.055 0.000 0.901 98 Q HN 0.493 nan 8.270 nan 0.000 0.429 99 I N 1.073 121.729 120.570 0.143 0.000 2.113 99 I HA -0.281 3.886 4.170 -0.006 0.000 0.238 99 I C 1.582 177.809 176.117 0.183 0.000 1.070 99 I CA 1.306 62.765 61.300 0.264 0.000 1.332 99 I CB -0.315 37.817 38.000 0.220 0.000 1.044 99 I HN 0.131 nan 8.210 nan 0.000 0.402 100 D N 0.826 121.275 120.400 0.080 0.000 2.190 100 D HA -0.183 4.453 4.640 -0.006 0.000 0.200 100 D C 2.297 178.569 176.300 -0.048 0.000 0.992 100 D CA 1.203 55.207 54.000 0.006 0.000 0.854 100 D CB -0.286 40.504 40.800 -0.017 0.000 0.936 100 D HN 0.331 nan 8.370 nan 0.000 0.462 101 L N 0.387 121.603 121.223 -0.013 0.000 1.994 101 L HA -0.166 4.171 4.340 -0.006 0.000 0.208 101 L C 2.600 179.463 176.870 -0.011 0.000 1.071 101 L CA 0.773 55.606 54.840 -0.011 0.000 0.745 101 L CB -0.542 41.577 42.059 0.100 0.000 0.892 101 L HN -0.039 nan 8.230 nan 0.000 0.431 102 V N 0.341 120.244 119.914 -0.019 0.000 2.231 102 V HA -0.349 3.768 4.120 -0.006 0.000 0.248 102 V C 2.466 178.524 176.094 -0.060 0.000 1.054 102 V CA 2.045 64.283 62.300 -0.103 0.000 1.015 102 V CB -0.726 30.854 31.823 -0.405 0.000 0.638 102 V HN 0.353 nan 8.190 nan 0.000 0.444 103 L N 0.270 121.482 121.223 -0.019 0.000 2.051 103 L HA -0.283 4.053 4.340 -0.006 0.000 0.214 103 L C 2.883 179.684 176.870 -0.115 0.000 1.076 103 L CA 2.569 57.373 54.840 -0.060 0.000 0.758 103 L CB -0.968 41.029 42.059 -0.104 0.000 0.890 103 L HN 0.509 nan 8.230 nan 0.000 0.433 104 K N -0.780 119.487 120.400 -0.220 0.000 2.365 104 K HA -0.062 4.254 4.320 -0.006 0.000 0.197 104 K C 1.226 177.594 176.600 -0.387 0.000 1.042 104 K CA 0.909 56.970 56.287 -0.377 0.000 0.987 104 K CB -0.604 31.536 32.500 -0.601 0.000 0.779 104 K HN 0.529 nan 8.250 nan 0.000 0.484 105 Y N -0.395 119.887 120.300 -0.031 0.000 2.641 105 Y HA 0.316 4.865 4.550 -0.001 0.000 0.248 105 Y C 0.162 176.038 175.900 -0.041 0.000 1.170 105 Y CA -1.050 57.030 58.100 -0.033 0.000 1.201 105 Y CB 0.914 39.353 38.460 -0.036 0.000 1.232 105 Y HN 0.124 nan 8.280 nan 0.000 0.537 106 N N -0.322 118.419 118.700 0.069 0.000 2.416 106 N HA 0.296 5.033 4.740 -0.006 0.000 0.276 106 N C -1.119 174.399 175.510 0.013 0.000 1.261 106 N CA -0.443 52.622 53.050 0.025 0.000 0.790 106 N CB 2.270 40.744 38.487 -0.021 0.000 1.554 106 N HN -0.233 nan 8.380 nan 0.000 0.481 107 T N 1.620 116.183 114.554 0.016 0.000 3.042 107 T HA 0.357 4.704 4.350 -0.006 0.000 0.356 107 T C 0.609 175.327 174.700 0.031 0.000 1.233 107 T CA -0.506 61.605 62.100 0.020 0.000 1.038 107 T CB -0.107 68.772 68.868 0.018 0.000 1.089 107 T HN 0.193 nan 8.240 nan 0.000 0.531 108 L N 2.693 123.948 121.223 0.052 0.000 2.543 108 L HA 0.245 4.582 4.340 -0.006 0.000 0.285 108 L C 1.272 178.186 176.870 0.074 0.000 1.236 108 L CA 0.012 54.908 54.840 0.093 0.000 0.871 108 L CB -0.630 41.526 42.059 0.163 0.000 1.121 108 L HN 0.846 nan 8.230 nan 0.000 0.501 109 K N 0.000 120.445 120.400 0.076 0.000 2.780 109 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 109 K CA 0.000 56.321 56.287 0.057 0.000 0.838 109 K CB 0.000 32.537 32.500 0.061 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543