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 2bay_1_F DATA FIRST_RESID 0 DATA SEQUENCE HMLCAISGKV PRRPVLSPKS RTIFEKSLLE QYVKDTGNDP ITNEPLSIEE DATA SEQUENCE IVEIVPSA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.284 175.328 -0.073 0.000 0.993 0 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 0 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 1 M N 1.824 121.478 119.600 0.089 0.000 2.747 1 M HA 0.295 4.777 4.480 0.003 0.000 0.402 1 M C -0.537 175.748 176.300 -0.025 0.000 1.238 1 M CA 0.073 55.382 55.300 0.015 0.000 0.877 1 M CB 1.567 34.172 32.600 0.008 0.000 1.424 1 M HN -0.124 nan 8.290 nan 0.000 0.511 2 L N 0.121 121.322 121.223 -0.037 0.000 2.453 2 L HA 0.222 4.564 4.340 0.003 0.000 0.261 2 L C 0.617 177.427 176.870 -0.099 0.000 1.179 2 L CA -0.572 54.238 54.840 -0.050 0.000 0.813 2 L CB 0.978 43.013 42.059 -0.041 0.000 1.110 2 L HN 0.272 nan 8.230 nan 0.000 0.466 3 C N 1.937 121.194 119.300 -0.072 0.000 2.638 3 C HA 0.205 4.667 4.460 0.003 0.000 0.410 3 C C 1.580 176.482 174.990 -0.146 0.000 1.404 3 C CA -0.273 58.691 59.018 -0.090 0.000 1.651 3 C CB -0.398 27.349 27.740 0.013 0.000 2.495 3 C HN 0.910 nan 8.230 nan 0.000 0.606 4 A N 5.125 127.732 122.820 -0.354 0.000 2.206 4 A HA 0.082 4.403 4.320 0.003 0.000 0.211 4 A C 1.728 179.283 177.584 -0.047 0.000 1.158 4 A CA 0.975 52.834 52.037 -0.298 0.000 0.761 4 A CB -0.238 18.411 19.000 -0.584 0.000 0.801 4 A HN 0.921 nan 8.150 nan 0.000 0.473 5 I N -0.490 120.140 120.570 0.100 0.000 2.385 5 I HA -0.112 4.060 4.170 0.003 0.000 0.244 5 I C 2.633 178.783 176.117 0.054 0.000 1.089 5 I CA 1.470 62.836 61.300 0.109 0.000 1.410 5 I CB 0.034 38.130 38.000 0.160 0.000 1.117 5 I HN 0.421 nan 8.210 nan 0.000 0.429 6 S N -0.292 115.439 115.700 0.051 0.000 2.503 6 S HA 0.230 4.702 4.470 0.003 0.000 0.215 6 S C 1.709 176.316 174.600 0.013 0.000 1.003 6 S CA 0.461 58.681 58.200 0.034 0.000 0.910 6 S CB 0.747 63.972 63.200 0.042 0.000 0.790 6 S HN 0.565 nan 8.310 nan 0.000 0.514 7 G N 1.870 110.668 108.800 -0.003 0.000 2.184 7 G HA2 -0.339 3.623 3.960 0.003 0.000 0.264 7 G HA3 -0.339 3.623 3.960 0.003 0.000 0.264 7 G C 0.001 174.896 174.900 -0.009 0.000 0.975 7 G CA 0.561 45.652 45.100 -0.015 0.000 0.642 7 G HN 0.995 nan 8.290 nan 0.000 0.536 8 K N -0.015 120.385 120.400 0.000 0.000 2.107 8 K HA 0.684 5.006 4.320 0.003 0.000 0.251 8 K C 0.308 176.908 176.600 0.000 0.000 1.012 8 K CA -0.736 55.553 56.287 0.004 0.000 0.920 8 K CB 1.528 34.035 32.500 0.013 0.000 1.033 8 K HN 0.191 nan 8.250 nan 0.000 0.478 9 V N 3.577 123.492 119.914 0.002 0.000 2.425 9 V HA 0.110 4.232 4.120 0.003 0.000 0.276 9 V C -2.039 174.059 176.094 0.008 0.000 1.017 9 V CA -1.269 61.032 62.300 0.002 0.000 1.062 9 V CB -0.079 31.745 31.823 0.002 0.000 0.997 9 V HN 0.795 nan 8.190 nan 0.000 0.476 10 P HA 0.195 nan 4.420 nan 0.000 0.268 10 P C 0.544 177.855 177.300 0.017 0.000 1.204 10 P CA -0.228 62.883 63.100 0.019 0.000 0.768 10 P CB 0.630 32.343 31.700 0.022 0.000 0.842 11 R N 2.639 123.152 120.500 0.021 0.000 2.112 11 R HA 0.071 4.413 4.340 0.003 0.000 0.216 11 R C 0.437 176.749 176.300 0.020 0.000 1.080 11 R CA 0.958 57.069 56.100 0.018 0.000 0.996 11 R CB -0.036 30.274 30.300 0.017 0.000 0.902 11 R HN 0.474 nan 8.270 nan 0.000 0.449 12 R N 1.123 121.640 120.500 0.027 0.000 2.564 12 R HA 0.268 4.610 4.340 0.003 0.000 0.282 12 R C -2.473 173.852 176.300 0.042 0.000 1.573 12 R CA -1.525 54.593 56.100 0.030 0.000 1.588 12 R CB 1.510 31.828 30.300 0.030 0.000 1.154 12 R HN 0.025 nan 8.270 nan 0.000 0.606 13 P HA 0.029 nan 4.420 nan 0.000 0.271 13 P C -0.291 177.045 177.300 0.061 0.000 1.216 13 P CA -0.098 63.031 63.100 0.048 0.000 0.776 13 P CB 1.348 33.064 31.700 0.027 0.000 0.881 14 V N 1.250 121.222 119.914 0.097 0.000 3.102 14 V HA 0.693 4.814 4.120 0.003 0.000 0.312 14 V C -1.033 175.155 176.094 0.157 0.000 1.135 14 V CA -1.297 61.067 62.300 0.107 0.000 1.022 14 V CB 2.064 33.947 31.823 0.101 0.000 1.056 14 V HN 0.427 nan 8.190 nan 0.000 0.436 15 L N 2.206 123.510 121.223 0.134 0.000 2.341 15 L HA 0.764 5.106 4.340 0.003 0.000 0.278 15 L C 0.192 177.158 176.870 0.160 0.000 1.005 15 L CA -0.166 54.767 54.840 0.154 0.000 0.818 15 L CB 2.017 44.128 42.059 0.086 0.000 1.259 15 L HN 1.031 nan 8.230 nan 0.000 0.418 16 S N 5.597 121.439 115.700 0.235 0.000 2.499 16 S HA 0.415 4.887 4.470 0.003 0.000 0.275 16 S C -1.553 173.110 174.600 0.105 0.000 1.257 16 S CA -1.304 56.979 58.200 0.139 0.000 1.050 16 S CB 0.952 64.242 63.200 0.150 0.000 0.937 16 S HN 0.637 nan 8.310 nan 0.000 0.490 17 P HA -0.027 nan 4.420 nan 0.000 0.226 17 P C 0.678 178.006 177.300 0.047 0.000 1.153 17 P CA 0.640 63.770 63.100 0.049 0.000 0.777 17 P CB 0.222 31.942 31.700 0.034 0.000 0.794 18 K N 0.630 121.060 120.400 0.050 0.000 2.029 18 K HA 0.017 4.339 4.320 0.003 0.000 0.205 18 K C 2.207 178.839 176.600 0.054 0.000 1.042 18 K CA 1.780 58.093 56.287 0.043 0.000 0.949 18 K CB -1.159 31.363 32.500 0.036 0.000 0.740 18 K HN 0.244 nan 8.250 nan 0.000 0.442 19 S N 0.425 116.175 115.700 0.084 0.000 2.528 19 S HA 0.093 4.565 4.470 0.003 0.000 0.219 19 S C 0.474 175.119 174.600 0.075 0.000 0.985 19 S CA -0.228 58.026 58.200 0.091 0.000 0.914 19 S CB -0.104 63.187 63.200 0.152 0.000 0.776 19 S HN 0.243 nan 8.310 nan 0.000 0.526 20 R N 0.812 121.361 120.500 0.083 0.000 3.416 20 R HA -0.110 4.232 4.340 0.003 0.000 0.263 20 R C -0.893 175.432 176.300 0.041 0.000 1.053 20 R CA 0.957 57.093 56.100 0.060 0.000 0.705 20 R CB -2.718 27.605 30.300 0.039 0.000 1.124 20 R HN 0.460 nan 8.270 nan 0.000 0.444 21 T N 0.255 114.845 114.554 0.060 0.000 2.907 21 T HA 0.608 4.959 4.350 0.003 0.000 0.292 21 T C 0.483 175.078 174.700 -0.175 0.000 1.043 21 T CA -0.672 61.370 62.100 -0.097 0.000 1.003 21 T CB 2.062 70.824 68.868 -0.177 0.000 1.084 21 T HN 0.100 nan 8.240 nan 0.000 0.483 22 I N 2.469 122.841 120.570 -0.330 0.000 2.440 22 I HA 0.519 4.690 4.170 0.003 0.000 0.294 22 I C -0.904 174.861 176.117 -0.587 0.000 0.995 22 I CA -0.357 60.795 61.300 -0.247 0.000 1.306 22 I CB 0.746 38.677 38.000 -0.115 0.000 1.407 22 I HN 0.511 nan 8.210 nan 0.000 0.501 23 F N 2.257 122.204 119.950 -0.005 0.000 2.643 23 F HA 0.322 4.850 4.527 0.001 0.000 0.314 23 F C 0.026 175.826 175.800 -0.000 0.000 1.096 23 F CA -0.998 56.997 58.000 -0.009 0.000 0.953 23 F CB 1.203 40.193 39.000 -0.016 0.000 1.345 23 F HN 0.289 nan 8.300 nan 0.000 0.468 24 E N 1.673 121.992 120.200 0.199 0.000 2.344 24 E HA 0.104 4.456 4.350 0.003 0.000 0.270 24 E C 0.964 177.637 176.600 0.120 0.000 1.021 24 E CA 0.068 56.541 56.400 0.122 0.000 0.887 24 E CB 1.185 30.938 29.700 0.089 0.000 0.997 24 E HN 0.578 nan 8.360 nan 0.000 0.429 25 K N 2.655 123.106 120.400 0.084 0.000 2.015 25 K HA -0.264 4.057 4.320 0.003 0.000 0.216 25 K C 1.632 178.259 176.600 0.045 0.000 1.052 25 K CA 2.223 58.547 56.287 0.060 0.000 0.937 25 K CB -0.307 32.219 32.500 0.043 0.000 0.719 25 K HN 0.621 nan 8.250 nan 0.000 0.446 26 S N 0.591 116.316 115.700 0.042 0.000 2.402 26 S HA -0.091 4.381 4.470 0.003 0.000 0.229 26 S C 2.078 176.701 174.600 0.038 0.000 1.021 26 S CA 1.021 59.241 58.200 0.033 0.000 0.974 26 S CB -0.456 62.761 63.200 0.029 0.000 0.800 26 S HN 0.345 nan 8.310 nan 0.000 0.484 27 L N 0.056 121.313 121.223 0.056 0.000 2.095 27 L HA 0.096 4.438 4.340 0.003 0.000 0.204 27 L C 2.583 179.483 176.870 0.049 0.000 1.080 27 L CA 0.753 55.634 54.840 0.068 0.000 0.759 27 L CB -0.572 41.543 42.059 0.093 0.000 0.914 27 L HN 0.303 nan 8.230 nan 0.000 0.439 28 L N 0.078 121.301 121.223 -0.001 0.000 2.056 28 L HA -0.153 4.188 4.340 0.003 0.000 0.207 28 L C 2.376 179.212 176.870 -0.056 0.000 1.078 28 L CA 1.711 56.458 54.840 -0.155 0.000 0.749 28 L CB -0.450 41.412 42.059 -0.328 0.000 0.901 28 L HN 0.179 nan 8.230 nan 0.000 0.433 29 E N -0.860 119.328 120.200 -0.020 0.000 2.085 29 E HA -0.283 4.069 4.350 0.003 0.000 0.194 29 E C 2.172 178.774 176.600 0.003 0.000 0.994 29 E CA 1.509 57.904 56.400 -0.008 0.000 0.801 29 E CB -0.126 29.573 29.700 -0.001 0.000 0.743 29 E HN 0.644 nan 8.360 nan 0.000 0.453 30 Q N -0.371 119.442 119.800 0.021 0.000 2.050 30 Q HA -0.202 4.140 4.340 0.003 0.000 0.202 30 Q C 1.946 177.953 176.000 0.012 0.000 0.980 30 Q CA 1.455 57.269 55.803 0.018 0.000 0.840 30 Q CB -0.193 28.566 28.738 0.035 0.000 0.898 30 Q HN 0.348 nan 8.270 nan 0.000 0.424 31 Y N 0.245 120.506 120.300 -0.064 0.000 2.181 31 Y HA -0.244 4.307 4.550 0.001 0.000 0.288 31 Y C 2.015 177.869 175.900 -0.077 0.000 1.146 31 Y CA 1.197 59.254 58.100 -0.072 0.000 1.164 31 Y CB -0.017 38.379 38.460 -0.107 0.000 0.982 31 Y HN -0.124 nan 8.280 nan 0.000 0.515 32 V N 0.397 120.330 119.914 0.031 0.000 2.358 32 V HA -0.292 3.829 4.120 0.003 0.000 0.246 32 V C 2.149 178.196 176.094 -0.078 0.000 1.047 32 V CA 2.236 64.523 62.300 -0.021 0.000 1.035 32 V CB -0.491 31.326 31.823 -0.009 0.000 0.658 32 V HN 0.325 nan 8.190 nan 0.000 0.452 33 K N -0.188 120.173 120.400 -0.066 0.000 2.097 33 K HA -0.175 4.146 4.320 0.003 0.000 0.206 33 K C 1.836 178.377 176.600 -0.099 0.000 1.049 33 K CA 1.672 57.919 56.287 -0.066 0.000 0.933 33 K CB -0.230 32.244 32.500 -0.043 0.000 0.717 33 K HN 0.452 nan 8.250 nan 0.000 0.442 34 D N -0.528 119.781 120.400 -0.151 0.000 2.149 34 D HA -0.095 4.546 4.640 0.003 0.000 0.201 34 D C 1.933 178.094 176.300 -0.231 0.000 0.972 34 D CA 1.707 55.595 54.000 -0.185 0.000 0.835 34 D CB 0.006 40.673 40.800 -0.222 0.000 0.966 34 D HN 0.356 nan 8.370 nan 0.000 0.476 35 T N -4.581 109.775 114.554 -0.329 0.000 2.959 35 T HA 0.364 4.715 4.350 0.003 0.000 0.254 35 T C 1.684 176.286 174.700 -0.162 0.000 1.003 35 T CA 0.761 62.679 62.100 -0.302 0.000 0.950 35 T CB 0.887 69.429 68.868 -0.544 0.000 1.090 35 T HN 0.162 nan 8.240 nan 0.000 0.503 36 G N 1.810 110.534 108.800 -0.127 0.000 2.184 36 G HA2 -0.225 3.736 3.960 0.003 0.000 0.264 36 G HA3 -0.225 3.736 3.960 0.003 0.000 0.264 36 G C -0.132 174.757 174.900 -0.019 0.000 0.975 36 G CA 0.215 45.279 45.100 -0.059 0.000 0.642 36 G HN 0.691 nan 8.290 nan 0.000 0.536 37 N N 0.059 118.765 118.700 0.010 0.000 2.380 37 N HA 0.412 5.154 4.740 0.003 0.000 0.290 37 N C -1.328 174.288 175.510 0.177 0.000 1.236 37 N CA -0.697 52.407 53.050 0.090 0.000 0.780 37 N CB 1.265 39.822 38.487 0.116 0.000 1.438 37 N HN 0.201 nan 8.380 nan 0.000 0.491 38 D N 1.255 121.711 120.400 0.094 0.000 2.390 38 D HA 0.094 4.735 4.640 0.003 0.000 0.249 38 D C -1.574 174.733 176.300 0.011 0.000 1.144 38 D CA -1.305 52.703 54.000 0.014 0.000 0.880 38 D CB 1.521 42.324 40.800 0.004 0.000 1.182 38 D HN 0.223 nan 8.370 nan 0.000 0.451 39 P HA -0.008 nan 4.420 nan 0.000 0.233 39 P C 1.368 178.591 177.300 -0.128 0.000 1.167 39 P CA 0.598 63.409 63.100 -0.483 0.000 0.770 39 P CB 0.557 31.609 31.700 -1.079 0.000 0.837 40 I N -0.294 120.266 120.570 -0.017 0.000 3.039 40 I HA -0.034 4.138 4.170 0.003 0.000 0.270 40 I C 2.253 178.387 176.117 0.029 0.000 1.150 40 I CA 1.494 62.809 61.300 0.026 0.000 1.448 40 I CB -0.531 37.510 38.000 0.069 0.000 1.197 40 I HN -0.037 nan 8.210 nan 0.000 0.450 41 T N -2.954 111.622 114.554 0.036 0.000 3.065 41 T HA 0.132 4.484 4.350 0.003 0.000 0.252 41 T C 0.753 175.475 174.700 0.037 0.000 1.099 41 T CA 0.534 62.654 62.100 0.033 0.000 1.063 41 T CB -0.337 68.550 68.868 0.033 0.000 0.948 41 T HN 0.367 nan 8.240 nan 0.000 0.506 42 N N 0.911 119.641 118.700 0.050 0.000 2.778 42 N HA -0.157 4.584 4.740 0.003 0.000 0.249 42 N C -0.643 174.898 175.510 0.050 0.000 1.069 42 N CA 0.872 53.961 53.050 0.065 0.000 0.831 42 N CB -1.408 37.113 38.487 0.057 0.000 1.142 42 N HN 0.675 nan 8.380 nan 0.000 0.573 43 E N 0.770 120.994 120.200 0.040 0.000 2.390 43 E HA 0.187 4.539 4.350 0.003 0.000 0.261 43 E C -2.330 174.287 176.600 0.029 0.000 1.076 43 E CA -1.658 54.760 56.400 0.030 0.000 0.905 43 E CB 0.455 30.169 29.700 0.024 0.000 0.984 43 E HN 0.050 nan 8.360 nan 0.000 0.427 44 P HA -0.024 nan 4.420 nan 0.000 0.265 44 P C -1.117 176.190 177.300 0.012 0.000 1.193 44 P CA 0.172 63.279 63.100 0.013 0.000 0.765 44 P CB 0.380 32.084 31.700 0.006 0.000 0.823 45 L N 2.697 123.925 121.223 0.009 0.000 2.436 45 L HA 0.502 4.844 4.340 0.003 0.000 0.268 45 L C -0.701 176.166 176.870 -0.004 0.000 0.974 45 L CA -0.190 54.651 54.840 0.003 0.000 0.826 45 L CB 2.111 44.169 42.059 -0.001 0.000 1.291 45 L HN 0.140 nan 8.230 nan 0.000 0.406 46 S N 4.431 120.128 115.700 -0.005 0.000 2.578 46 S HA 0.496 4.968 4.470 0.003 0.000 0.283 46 S C 1.462 176.057 174.600 -0.009 0.000 1.195 46 S CA -0.555 57.641 58.200 -0.008 0.000 1.050 46 S CB 1.321 64.518 63.200 -0.005 0.000 1.012 46 S HN 0.699 nan 8.310 nan 0.000 0.511 47 I N 2.130 122.694 120.570 -0.011 0.000 2.335 47 I HA -0.198 3.974 4.170 0.003 0.000 0.251 47 I C 2.556 178.670 176.117 -0.004 0.000 1.129 47 I CA 1.167 62.461 61.300 -0.010 0.000 1.402 47 I CB -0.204 37.791 38.000 -0.010 0.000 1.069 47 I HN 0.744 nan 8.210 nan 0.000 0.424 48 E N 1.172 121.371 120.200 -0.002 0.000 2.338 48 E HA -0.232 4.120 4.350 0.003 0.000 0.197 48 E C 1.321 177.924 176.600 0.004 0.000 1.007 48 E CA 1.064 57.465 56.400 0.002 0.000 0.849 48 E CB -0.361 29.340 29.700 0.001 0.000 0.774 48 E HN 0.611 nan 8.360 nan 0.000 0.506 49 E N 0.653 120.855 120.200 0.004 0.000 2.435 49 E HA 0.125 4.476 4.350 0.003 0.000 0.195 49 E C 0.547 177.154 176.600 0.012 0.000 1.029 49 E CA -0.140 56.265 56.400 0.008 0.000 0.865 49 E CB 0.160 29.863 29.700 0.007 0.000 0.833 49 E HN 0.292 nan 8.360 nan 0.000 0.510 50 I N 1.765 122.340 120.570 0.009 0.000 2.634 50 I HA -0.026 4.146 4.170 0.003 0.000 0.284 50 I C -0.104 176.028 176.117 0.025 0.000 1.124 50 I CA -0.200 61.111 61.300 0.018 0.000 1.417 50 I CB 0.968 38.972 38.000 0.007 0.000 1.396 50 I HN -0.224 nan 8.210 nan 0.000 0.571 51 V N 6.458 126.395 119.914 0.037 0.000 2.347 51 V HA 0.197 4.319 4.120 0.003 0.000 0.280 51 V C 0.090 176.207 176.094 0.039 0.000 1.021 51 V CA -0.775 61.546 62.300 0.034 0.000 0.847 51 V CB 1.010 32.853 31.823 0.034 0.000 0.990 51 V HN 0.659 nan 8.190 nan 0.000 0.444 52 E N 4.758 124.976 120.200 0.031 0.000 2.313 52 E HA 0.410 4.762 4.350 0.003 0.000 0.276 52 E C -0.735 175.881 176.600 0.027 0.000 1.031 52 E CA -0.274 56.145 56.400 0.031 0.000 0.857 52 E CB 1.703 31.418 29.700 0.025 0.000 1.040 52 E HN 0.539 nan 8.360 nan 0.000 0.408 53 I N 2.946 123.534 120.570 0.029 0.000 2.353 53 I HA 0.126 4.298 4.170 0.003 0.000 0.293 53 I C -0.216 175.910 176.117 0.015 0.000 0.992 53 I CA -0.790 60.523 61.300 0.021 0.000 1.268 53 I CB 1.320 39.334 38.000 0.022 0.000 1.387 53 I HN 0.176 nan 8.210 nan 0.000 0.478 54 V N 7.644 127.564 119.914 0.011 0.000 2.465 54 V HA 0.297 4.419 4.120 0.003 0.000 0.279 54 V C -1.643 174.454 176.094 0.005 0.000 1.045 54 V CA -1.338 60.967 62.300 0.008 0.000 0.938 54 V CB 0.827 32.654 31.823 0.006 0.000 0.986 54 V HN 0.668 nan 8.190 nan 0.000 0.467 55 P HA 0.210 nan 4.420 nan 0.000 0.272 55 P C -0.275 177.025 177.300 -0.001 0.000 1.223 55 P CA -0.257 62.843 63.100 0.001 0.000 0.784 55 P CB 0.509 32.210 31.700 0.001 0.000 0.923 56 S N 0.083 115.781 115.700 -0.004 0.000 2.580 56 S HA 0.641 5.113 4.470 0.003 0.000 0.274 56 S C 0.025 174.623 174.600 -0.004 0.000 1.329 56 S CA -0.460 57.737 58.200 -0.005 0.000 1.036 56 S CB 0.854 64.049 63.200 -0.008 0.000 0.919 56 S HN 0.822 nan 8.310 nan 0.000 0.515 57 A N 0.000 122.818 122.820 -0.003 0.000 2.254 57 A HA 0.000 4.322 4.320 0.003 0.000 0.244 57 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 57 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 57 A HN 0.000 nan 8.150 nan 0.000 0.486