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 1tur_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAAVSVDcSE YPKPAcTLEY RPLcGSDNKT YGNKcNFcNA VVESNGTLTL DATA SEQUENCE SHFGKc 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 L HA 0.000 4.348 4.340 0.013 0.000 0.249 1 L C 0.000 176.883 176.870 0.021 0.000 1.165 1 L CA 0.000 54.850 54.840 0.016 0.000 0.813 1 L CB 0.000 42.068 42.059 0.015 0.000 0.961 2 A N 1.075 123.908 122.820 0.022 0.000 2.544 2 A HA 0.292 4.628 4.320 0.028 0.000 0.301 2 A C -1.308 176.299 177.584 0.039 0.000 1.368 2 A CA 0.033 52.086 52.037 0.028 0.000 1.045 2 A CB -0.796 18.218 19.000 0.023 0.000 1.129 2 A HN 0.137 8.298 8.150 0.018 0.000 0.540 3 A N 4.232 127.082 122.820 0.051 0.000 2.346 3 A HA 0.285 4.640 4.320 0.059 0.000 0.313 3 A C -1.394 176.253 177.584 0.104 0.000 1.140 3 A CA -0.397 51.679 52.037 0.066 0.000 0.826 3 A CB 1.839 20.874 19.000 0.058 0.000 1.332 3 A HN 0.058 8.238 8.150 0.049 0.000 0.457 4 V N -2.986 116.998 119.914 0.116 0.000 2.623 4 V HA 0.295 4.591 4.120 0.293 0.000 0.304 4 V C -1.560 174.573 176.094 0.065 0.000 1.054 4 V CA -0.521 61.892 62.300 0.187 0.000 0.882 4 V CB 2.101 34.071 31.823 0.245 0.000 1.002 4 V HN 0.046 8.286 8.190 0.084 0.000 0.424 5 S N 3.262 118.996 115.700 0.057 0.000 2.602 5 S HA 0.188 4.614 4.470 -0.073 0.000 0.301 5 S C -1.577 173.037 174.600 0.024 0.000 1.091 5 S CA -0.026 58.173 58.200 -0.001 0.000 0.895 5 S CB 2.299 65.533 63.200 0.058 0.000 1.090 5 S HN -0.039 8.393 8.310 0.203 0.000 0.449 6 V N 0.429 120.331 119.914 -0.021 0.000 2.785 6 V HA 0.246 4.414 4.120 0.081 0.000 0.300 6 V C -1.167 174.957 176.094 0.051 0.000 1.062 6 V CA -2.066 60.259 62.300 0.043 0.000 1.029 6 V CB 0.973 32.794 31.823 -0.004 0.000 1.024 6 V HN -0.065 8.141 8.190 0.026 0.000 0.477 7 D N 1.723 122.147 120.400 0.040 0.000 2.350 7 D HA 0.042 4.690 4.640 0.014 0.000 0.249 7 D C -0.292 175.996 176.300 -0.019 0.000 1.119 7 D CA 1.150 55.166 54.000 0.027 0.000 0.886 7 D CB 0.808 41.644 40.800 0.061 0.000 1.195 7 D HN -0.059 8.346 8.370 0.058 0.000 0.437 8 c N 2.060 120.640 118.600 -0.034 0.000 3.486 8 c HA 0.252 4.624 4.570 -0.331 0.000 0.264 8 c C 0.256 174.430 174.090 0.140 0.000 1.756 8 c CA -0.741 55.513 56.329 -0.124 0.000 1.764 8 c CB 0.367 42.667 42.510 -0.349 0.000 3.238 8 c HN 0.405 8.624 8.230 -0.019 0.000 0.524 9 S N 0.478 116.261 115.700 0.139 0.000 2.442 9 S HA -0.227 4.275 4.470 0.054 0.000 0.236 9 S C -0.052 174.618 174.600 0.117 0.000 1.007 9 S CA 2.590 60.848 58.200 0.096 0.000 0.965 9 S CB 0.045 63.279 63.200 0.058 0.000 0.773 9 S HN 0.195 8.590 8.310 0.142 0.000 0.504 10 E N -1.412 118.914 120.200 0.210 0.000 2.511 10 E HA 0.173 4.491 4.350 -0.053 0.000 0.214 10 E C -1.552 174.840 176.600 -0.348 0.000 1.062 10 E CA -0.867 55.501 56.400 -0.054 0.000 1.213 10 E CB -0.562 29.071 29.700 -0.112 0.000 1.214 10 E HN -0.175 8.388 8.360 0.429 0.055 0.441 11 Y N -1.379 118.888 120.300 -0.055 0.000 2.545 11 Y HA 0.154 4.672 4.550 -0.054 0.000 0.348 11 Y C -2.479 173.378 175.900 -0.072 0.000 1.002 11 Y CA -2.372 55.687 58.100 -0.068 0.000 1.039 11 Y CB 2.030 40.429 38.460 -0.100 0.000 1.271 11 Y HN -0.899 7.418 8.280 0.206 0.086 0.467 12 P HA 0.409 5.127 4.420 0.228 -0.161 0.283 12 P C -1.671 175.591 177.300 -0.063 0.000 1.271 12 P CA -1.567 61.571 63.100 0.063 0.000 0.841 12 P CB 1.949 33.671 31.700 0.036 0.000 1.122 13 K N 0.262 120.627 120.400 -0.058 0.000 2.132 13 K HA 0.346 4.561 4.320 -0.175 0.000 0.241 13 K C -0.998 175.576 176.600 -0.043 0.000 1.000 13 K CA -2.082 54.135 56.287 -0.117 0.000 0.911 13 K CB -0.347 32.075 32.500 -0.131 0.000 1.093 13 K HN -0.292 8.214 8.250 0.060 -0.220 0.460 14 P HA -0.041 4.372 4.420 -0.011 0.000 0.228 14 P C -1.850 175.448 177.300 -0.003 0.000 1.166 14 P CA 0.743 63.831 63.100 -0.019 0.000 0.812 14 P CB 0.571 32.255 31.700 -0.027 0.000 0.857 15 A N -1.563 121.255 122.820 -0.003 0.000 2.574 15 A HA 0.161 4.495 4.320 0.022 0.000 0.297 15 A C -2.009 175.591 177.584 0.027 0.000 1.062 15 A CA -0.428 51.617 52.037 0.013 0.000 0.686 15 A CB 1.821 20.825 19.000 0.007 0.000 1.285 15 A HN -0.565 7.537 8.150 -0.019 0.037 0.403 16 c N 1.465 120.093 118.600 0.045 0.000 2.441 16 c HA 0.228 4.842 4.570 0.072 0.000 0.318 16 c C -0.074 174.054 174.090 0.063 0.000 1.222 16 c CA -1.045 55.325 56.329 0.068 0.000 1.474 16 c CB 1.552 44.118 42.510 0.093 0.000 2.125 16 c HN 0.214 8.470 8.230 0.043 0.000 0.479 17 T N 3.503 118.097 114.554 0.067 0.000 2.928 17 T HA -0.102 4.279 4.350 0.052 0.000 0.305 17 T C 0.744 175.491 174.700 0.078 0.000 1.035 17 T CA -0.109 62.030 62.100 0.064 0.000 1.145 17 T CB 0.603 69.508 68.868 0.062 0.000 0.963 17 T HN 0.217 8.502 8.240 0.074 0.000 0.545 18 L N -2.719 118.547 121.223 0.071 0.000 2.688 18 L HA 0.374 4.774 4.340 0.099 0.000 0.234 18 L C -0.055 176.876 176.870 0.101 0.000 1.192 18 L CA -0.779 54.111 54.840 0.083 0.000 0.984 18 L CB -0.845 41.249 42.059 0.058 0.000 1.232 18 L HN 0.024 8.289 8.230 0.057 0.000 0.465 19 E N -0.002 120.259 120.200 0.101 0.000 2.414 19 E HA -0.137 4.283 4.350 0.117 0.000 0.263 19 E C -1.528 175.180 176.600 0.181 0.000 1.000 19 E CA 0.667 57.139 56.400 0.120 0.000 0.914 19 E CB 0.466 30.219 29.700 0.088 0.000 0.948 19 E HN -0.286 8.029 8.360 0.088 0.098 0.444 20 Y N 5.374 125.694 120.300 0.033 0.000 2.369 20 Y HA 0.008 4.580 4.550 0.035 0.000 0.337 20 Y C -0.829 175.089 175.900 0.031 0.000 0.961 20 Y CA -0.496 57.622 58.100 0.031 0.000 1.186 20 Y CB 0.894 39.368 38.460 0.024 0.000 1.139 20 Y HN 0.153 8.568 8.280 0.225 0.000 0.494 21 R N 6.653 127.002 120.500 -0.251 0.000 2.684 21 R HA 0.391 4.607 4.340 -0.208 0.000 0.252 21 R C -2.702 173.408 176.300 -0.318 0.000 1.628 21 R CA -3.349 52.618 56.100 -0.222 0.000 1.622 21 R CB 0.229 30.497 30.300 -0.054 0.000 1.418 21 R HN 0.158 8.234 8.270 -0.324 0.000 0.697 22 P HA -0.028 4.414 4.420 -0.377 -0.248 0.268 22 P C -2.069 175.032 177.300 -0.332 0.000 1.208 22 P CA 0.054 62.877 63.100 -0.462 0.000 0.777 22 P CB 0.553 31.908 31.700 -0.575 0.000 0.875 23 L N -0.121 120.901 121.223 -0.336 0.000 2.457 23 L HA 0.362 4.441 4.340 -0.577 -0.085 0.266 23 L C -0.566 176.026 176.870 -0.463 0.000 0.979 23 L CA -0.781 53.731 54.840 -0.547 0.000 0.857 23 L CB 2.349 43.896 42.059 -0.855 0.000 1.213 23 L HN 0.644 8.737 8.230 -0.228 0.000 0.418 24 c N 4.795 123.062 118.600 -0.554 0.000 2.527 24 c HA 0.522 5.126 4.570 -0.219 -0.165 0.396 24 c C 0.854 174.787 174.090 -0.262 0.000 1.289 24 c CA -0.846 55.250 56.329 -0.389 0.000 2.047 24 c CB 0.470 42.695 42.510 -0.475 0.000 2.568 24 c HN 0.103 7.881 8.230 -0.754 0.000 0.573 25 G N 4.221 113.017 108.800 -0.007 0.000 2.531 25 G HA2 0.331 4.524 3.960 0.164 0.000 0.281 25 G HA3 0.331 4.642 3.960 0.288 -0.178 0.281 25 G C -1.047 173.911 174.900 0.096 0.000 1.382 25 G CA -0.636 44.553 45.100 0.147 0.000 1.045 25 G HN 0.041 8.335 8.290 0.006 0.000 0.533 26 S N -1.982 113.788 115.700 0.117 0.000 2.461 26 S HA -0.195 4.321 4.470 0.077 0.000 0.228 26 S C 1.154 175.798 174.600 0.074 0.000 1.005 26 S CA 1.727 59.977 58.200 0.084 0.000 0.942 26 S CB 0.166 63.408 63.200 0.071 0.000 0.776 26 S HN -0.239 8.162 8.310 0.151 0.000 0.514 27 D N -1.374 119.080 120.400 0.090 0.000 2.263 27 D HA -0.192 4.482 4.640 0.056 0.000 0.208 27 D C -0.317 176.011 176.300 0.046 0.000 0.971 27 D CA 0.646 54.687 54.000 0.069 0.000 0.867 27 D CB -0.273 40.581 40.800 0.090 0.000 0.929 27 D HN 0.231 8.658 8.370 0.124 0.018 0.492 28 N N -5.168 113.562 118.700 0.049 0.000 2.818 28 N HA -0.525 4.318 4.740 0.061 -0.067 0.250 28 N C -1.843 173.666 175.510 -0.002 0.000 1.108 28 N CA 1.310 54.384 53.050 0.039 0.000 0.745 28 N CB -1.689 36.824 38.487 0.043 0.000 1.104 28 N HN -0.200 8.051 8.380 0.067 0.169 0.557 29 K N -0.803 119.570 120.400 -0.046 0.000 2.281 29 K HA 0.279 4.539 4.320 -0.100 0.000 0.242 29 K C -1.335 175.103 176.600 -0.269 0.000 0.971 29 K CA -1.896 54.306 56.287 -0.142 0.000 0.834 29 K CB 3.234 35.629 32.500 -0.175 0.000 1.181 29 K HN -0.457 7.919 8.250 -0.017 -0.135 0.435 30 T N 2.868 117.244 114.554 -0.298 0.000 2.889 30 T HA 0.094 4.306 4.350 -0.228 0.000 0.291 30 T C -0.612 173.781 174.700 -0.511 0.000 0.995 30 T CA 0.590 62.520 62.100 -0.283 0.000 1.092 30 T CB 0.493 69.285 68.868 -0.128 0.000 0.954 30 T HN 0.175 8.281 8.240 -0.223 0.000 0.506 31 Y N 4.739 125.033 120.300 -0.010 0.000 2.341 31 Y HA 0.091 4.672 4.550 0.052 0.000 0.338 31 Y C 0.743 176.633 175.900 -0.017 0.000 0.965 31 Y CA -0.922 57.198 58.100 0.033 0.000 1.108 31 Y CB 2.012 40.547 38.460 0.126 0.000 1.180 31 Y HN 0.177 8.406 8.280 -0.087 0.000 0.458 32 G N 1.366 110.263 108.800 0.162 0.000 2.462 32 G HA2 -0.422 3.581 3.960 0.073 0.000 0.220 32 G HA3 -0.422 3.680 3.960 0.238 0.000 0.220 32 G C -1.503 173.377 174.900 -0.034 0.000 1.121 32 G CA 1.714 46.881 45.100 0.112 0.000 0.758 32 G HN 0.696 9.108 8.290 0.204 0.000 0.559 33 N N -5.154 113.576 118.700 0.050 0.000 3.387 33 N HA 0.243 5.204 4.740 -0.080 -0.269 0.294 33 N C 0.185 175.733 175.510 0.064 0.000 1.519 33 N CA -1.101 51.956 53.050 0.011 0.000 0.875 33 N CB 0.708 39.221 38.487 0.043 0.000 1.657 33 N HN -0.553 7.905 8.380 0.136 0.004 0.527 34 K N -1.411 119.016 120.400 0.044 0.000 2.362 34 K HA -0.158 4.213 4.320 0.085 0.000 0.200 34 K C 1.196 177.785 176.600 -0.018 0.000 1.046 34 K CA 2.766 59.077 56.287 0.039 0.000 0.952 34 K CB -1.216 31.304 32.500 0.034 0.000 0.753 34 K HN 0.467 8.736 8.250 0.032 0.000 0.466 35 c N -1.240 117.421 118.600 0.102 0.000 2.541 35 c HA -0.165 4.657 4.570 0.419 0.000 0.282 35 c C 1.180 175.319 174.090 0.082 0.000 1.263 35 c CA 2.881 59.327 56.329 0.195 0.000 1.709 35 c CB -1.678 40.960 42.510 0.213 0.000 2.097 35 c HN 0.211 8.499 8.230 0.120 0.013 0.480 36 N N -0.409 118.356 118.700 0.109 0.000 2.409 36 N HA -0.192 4.587 4.740 0.065 0.000 0.179 36 N C 2.121 177.622 175.510 -0.015 0.000 1.032 36 N CA 3.081 56.199 53.050 0.113 0.000 0.898 36 N CB 0.098 38.718 38.487 0.222 0.000 0.971 36 N HN -0.582 8.041 8.380 0.137 -0.161 0.441 37 F N 3.605 123.474 119.950 -0.135 0.000 2.051 37 F HA -0.322 3.855 4.527 -0.584 0.000 0.296 37 F C 1.085 176.587 175.800 -0.495 0.000 1.122 37 F CA 4.094 61.887 58.000 -0.344 0.000 1.201 37 F CB -0.006 38.874 39.000 -0.201 0.000 0.978 37 F HN 0.122 8.408 8.300 0.189 0.128 0.472 38 c N -2.312 115.908 118.600 -0.633 0.000 2.468 38 c HA -0.212 3.683 4.570 -1.124 0.000 0.277 38 c C 1.893 175.660 174.090 -0.538 0.000 1.400 38 c CA 1.580 57.370 56.329 -0.898 0.000 1.770 38 c CB -2.384 39.289 42.510 -1.395 0.000 1.905 38 c HN 0.057 7.971 8.230 -0.347 0.108 0.519 39 N N 1.646 120.164 118.700 -0.305 0.000 2.058 39 N HA -0.314 4.402 4.740 -0.040 0.000 0.191 39 N C 1.733 177.061 175.510 -0.303 0.000 1.037 39 N CA 3.149 56.104 53.050 -0.159 0.000 0.848 39 N CB -0.837 37.623 38.487 -0.046 0.000 1.021 39 N HN 0.187 8.365 8.380 -0.285 0.030 0.422 40 A N -1.396 121.099 122.820 -0.542 0.000 2.168 40 A HA -0.119 3.993 4.320 -0.346 0.000 0.215 40 A C 2.330 179.604 177.584 -0.516 0.000 1.152 40 A CA 2.392 54.060 52.037 -0.614 0.000 0.716 40 A CB -0.678 17.476 19.000 -1.410 0.000 0.794 40 A HN -0.473 7.206 8.150 -0.650 0.081 0.465 41 V N 0.021 119.575 119.914 -0.600 0.000 2.331 41 V HA -0.302 3.579 4.120 -0.399 0.000 0.242 41 V C 1.403 177.325 176.094 -0.286 0.000 1.034 41 V CA 3.616 65.625 62.300 -0.485 0.000 1.027 41 V CB 0.053 31.451 31.823 -0.707 0.000 0.667 41 V HN -0.196 7.431 8.190 -0.768 0.102 0.457 42 V N -0.594 119.172 119.914 -0.247 0.000 2.809 42 V HA -0.292 3.755 4.120 -0.122 0.000 0.256 42 V C 1.839 177.875 176.094 -0.098 0.000 1.080 42 V CA 2.815 65.037 62.300 -0.131 0.000 1.102 42 V CB -0.202 31.585 31.823 -0.059 0.000 0.705 42 V HN -0.016 7.989 8.190 -0.308 0.000 0.475 43 E N -0.527 119.605 120.200 -0.114 0.000 2.072 43 E HA -0.236 4.079 4.350 -0.058 0.000 0.190 43 E C 1.640 178.191 176.600 -0.081 0.000 0.982 43 E CA 2.531 58.881 56.400 -0.082 0.000 0.803 43 E CB -0.300 29.352 29.700 -0.080 0.000 0.755 43 E HN -0.340 7.888 8.360 -0.162 0.035 0.453 44 S N -1.976 113.655 115.700 -0.114 0.000 2.440 44 S HA -0.213 4.220 4.470 -0.062 0.000 0.238 44 S C 0.282 174.839 174.600 -0.072 0.000 1.010 44 S CA 1.858 60.003 58.200 -0.091 0.000 0.972 44 S CB 0.551 63.680 63.200 -0.117 0.000 0.774 44 S HN -0.419 7.648 8.310 -0.159 0.147 0.501 45 N N -1.291 117.360 118.700 -0.080 0.000 2.861 45 N HA -0.294 4.410 4.740 -0.060 0.000 0.247 45 N C -0.123 175.351 175.510 -0.059 0.000 1.117 45 N CA 0.714 53.728 53.050 -0.060 0.000 0.703 45 N CB -2.215 36.248 38.487 -0.041 0.000 1.052 45 N HN -0.255 7.885 8.380 -0.095 0.183 0.555 46 G N -2.223 106.528 108.800 -0.082 0.000 2.254 46 G HA2 -0.382 3.526 3.960 -0.088 0.000 0.225 46 G HA3 -0.382 3.547 3.960 -0.052 0.000 0.225 46 G C 0.354 175.214 174.900 -0.067 0.000 1.003 46 G CA 0.396 45.452 45.100 -0.073 0.000 0.622 46 G HN 0.134 8.359 8.290 -0.109 0.000 0.507 47 T N 0.615 115.134 114.554 -0.058 0.000 2.978 47 T HA -0.094 4.242 4.350 -0.024 0.000 0.262 47 T C 0.319 175.002 174.700 -0.028 0.000 1.063 47 T CA 1.151 63.231 62.100 -0.033 0.000 1.140 47 T CB 0.573 69.428 68.868 -0.022 0.000 0.886 47 T HN -0.439 7.680 8.240 -0.062 0.084 0.470 48 L N 1.593 122.785 121.223 -0.052 0.000 2.426 48 L HA -0.015 4.335 4.340 0.016 0.000 0.271 48 L C -1.087 175.764 176.870 -0.031 0.000 1.169 48 L CA 0.939 55.759 54.840 -0.033 0.000 0.836 48 L CB 0.992 43.008 42.059 -0.073 0.000 1.112 48 L HN -0.683 7.496 8.230 -0.085 0.000 0.465 49 T N -0.689 113.910 114.554 0.075 0.000 2.762 49 T HA -0.006 4.427 4.350 0.137 0.000 0.301 49 T C -2.276 172.556 174.700 0.220 0.000 1.299 49 T CA -2.163 60.017 62.100 0.133 0.000 1.005 49 T CB 2.721 71.628 68.868 0.065 0.000 1.377 49 T HN -0.350 7.945 8.240 0.091 0.000 0.504 50 L N 0.924 122.246 121.223 0.165 0.000 2.255 50 L HA 0.307 4.693 4.340 -0.130 -0.124 0.289 50 L C -0.951 175.882 176.870 -0.062 0.000 1.046 50 L CA -0.985 53.811 54.840 -0.072 0.000 0.816 50 L CB 0.510 42.381 42.059 -0.315 0.000 1.197 50 L HN 0.443 8.782 8.230 0.182 0.000 0.427 51 S N 6.589 122.260 115.700 -0.049 0.000 2.388 51 S HA -0.032 4.484 4.470 0.077 0.000 0.223 51 S C -0.313 174.383 174.600 0.160 0.000 1.034 51 S CA 1.329 59.575 58.200 0.077 0.000 0.963 51 S CB 0.996 64.289 63.200 0.154 0.000 0.827 51 S HN 0.093 8.325 8.310 -0.130 0.000 0.481 52 H N -5.612 113.415 119.070 -0.072 0.000 3.064 52 H HA 0.163 4.772 4.556 0.089 0.000 0.352 52 H C -1.679 173.604 175.328 -0.075 0.000 1.260 52 H CA -1.382 54.666 56.048 -0.000 0.000 1.160 52 H CB 0.716 30.497 29.762 0.032 0.000 1.879 52 H HN -0.727 7.362 8.280 -0.319 0.000 0.544 53 F N -0.185 119.649 119.950 -0.193 0.000 2.535 53 F HA -0.302 4.013 4.527 -0.354 0.000 0.332 53 F C 1.328 177.005 175.800 -0.205 0.000 1.208 53 F CA 1.405 59.260 58.000 -0.241 0.000 1.330 53 F CB 0.274 39.190 39.000 -0.140 0.000 1.167 53 F HN 0.094 8.772 8.300 0.631 0.000 0.597 54 G N -0.747 108.044 108.800 -0.016 0.000 2.750 54 G HA2 -0.335 3.566 3.960 -0.099 0.000 0.228 54 G HA3 -0.335 3.649 3.960 0.039 0.000 0.228 54 G C -2.643 172.161 174.900 -0.160 0.000 1.367 54 G CA -0.725 44.339 45.100 -0.059 0.000 0.871 54 G HN -0.278 8.024 8.290 0.019 0.000 0.560 55 K N -1.702 118.660 120.400 -0.063 0.000 2.090 55 K HA 0.137 4.373 4.320 -0.141 0.000 0.249 55 K C -0.277 176.384 176.600 0.101 0.000 0.995 55 K CA -1.268 54.989 56.287 -0.050 0.000 0.914 55 K CB 1.261 33.760 32.500 -0.001 0.000 1.057 55 K HN -0.013 8.224 8.250 -0.023 0.000 0.462 56 c N 0.000 118.642 118.600 0.070 0.000 0.000 56 c HA 0.000 4.786 4.570 0.360 0.000 0.000 56 c CA 0.000 56.426 56.329 0.161 0.000 0.000 56 c CB 0.000 42.551 42.510 0.068 0.000 0.000 56 c HN 0.000 8.223 8.230 -0.012 0.000 0.000