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 1k61_1_C DATA FIRST_RESID 134 DATA SEQUENCE HRFTKENVRI LESWFAKNIE NPYLDTKGLE NLMKNTSLSR IQIKNWVSNR DATA SEQUENCE RRKEKT 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 134 H HA 0.000 nan 4.556 nan 0.000 0.296 134 H C 0.000 175.318 175.328 -0.016 0.000 0.993 134 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 134 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 135 R N -0.381 120.048 120.500 -0.119 0.000 1.270 135 R HA 0.150 4.491 4.340 0.001 0.000 0.409 135 R C -0.552 175.760 176.300 0.020 0.000 1.343 135 R CA 1.131 57.142 56.100 -0.148 0.000 1.285 135 R CB -2.990 27.276 30.300 -0.056 0.000 3.625 135 R HN 1.774 nan 8.270 nan 0.000 0.485 136 F N 1.190 121.159 119.950 0.031 0.000 2.368 136 F HA 0.645 5.173 4.527 0.002 0.000 0.308 136 F C 2.075 177.867 175.800 -0.013 0.000 1.198 136 F CA -0.198 57.799 58.000 -0.006 0.000 1.130 136 F CB 0.856 39.828 39.000 -0.046 0.000 1.300 136 F HN 0.981 nan 8.300 nan 0.000 0.537 137 T N -2.139 112.524 114.554 0.181 0.000 2.900 137 T HA 0.314 4.665 4.350 0.001 0.000 0.307 137 T C 1.066 175.807 174.700 0.068 0.000 1.065 137 T CA -0.121 62.029 62.100 0.082 0.000 1.105 137 T CB 0.803 69.689 68.868 0.031 0.000 0.979 137 T HN 0.787 nan 8.240 nan 0.000 0.544 138 K N 1.101 121.529 120.400 0.046 0.000 2.113 138 K HA -0.052 4.269 4.320 0.001 0.000 0.208 138 K C 2.590 179.203 176.600 0.022 0.000 1.047 138 K CA 2.428 58.738 56.287 0.039 0.000 0.928 138 K CB -1.922 30.596 32.500 0.029 0.000 0.716 138 K HN 0.996 nan 8.250 nan 0.000 0.446 139 E N 1.350 121.554 120.200 0.008 0.000 2.047 139 E HA -0.201 4.150 4.350 0.001 0.000 0.191 139 E C 2.036 178.612 176.600 -0.040 0.000 0.987 139 E CA 1.450 57.842 56.400 -0.012 0.000 0.799 139 E CB -0.895 28.794 29.700 -0.017 0.000 0.752 139 E HN 0.889 nan 8.360 nan 0.000 0.449 140 N N -0.226 118.442 118.700 -0.054 0.000 2.244 140 N HA -0.091 4.650 4.740 0.001 0.000 0.183 140 N C 1.961 177.371 175.510 -0.167 0.000 1.016 140 N CA 1.092 54.066 53.050 -0.127 0.000 0.866 140 N CB 0.064 38.452 38.487 -0.166 0.000 0.980 140 N HN 0.288 nan 8.380 nan 0.000 0.430 141 V N 1.277 121.151 119.914 -0.067 0.000 2.427 141 V HA -0.190 3.931 4.120 0.001 0.000 0.248 141 V C 2.368 178.421 176.094 -0.068 0.000 1.051 141 V CA 1.390 63.648 62.300 -0.070 0.000 1.048 141 V CB -0.518 31.355 31.823 0.082 0.000 0.666 141 V HN 0.317 nan 8.190 nan 0.000 0.456 142 R N 0.128 120.614 120.500 -0.024 0.000 2.070 142 R HA -0.125 4.216 4.340 0.001 0.000 0.233 142 R C 2.343 178.636 176.300 -0.012 0.000 1.137 142 R CA 1.893 57.997 56.100 0.006 0.000 0.945 142 R CB -0.340 29.966 30.300 0.011 0.000 0.845 142 R HN 0.437 nan 8.270 nan 0.000 0.430 143 I N 1.160 121.697 120.570 -0.055 0.000 2.163 143 I HA -0.347 3.824 4.170 0.001 0.000 0.243 143 I C 2.357 178.438 176.117 -0.060 0.000 1.085 143 I CA 1.371 62.642 61.300 -0.049 0.000 1.347 143 I CB -0.246 37.701 38.000 -0.088 0.000 1.044 143 I HN 0.264 nan 8.210 nan 0.000 0.408 144 L N -0.012 121.054 121.223 -0.261 0.000 2.046 144 L HA -0.195 4.146 4.340 0.001 0.000 0.208 144 L C 2.659 179.489 176.870 -0.066 0.000 1.077 144 L CA 1.185 55.742 54.840 -0.471 0.000 0.747 144 L CB -0.611 40.541 42.059 -1.512 0.000 0.896 144 L HN 0.247 nan 8.230 nan 0.000 0.432 145 E N -0.133 120.096 120.200 0.048 0.000 2.106 145 E HA -0.144 4.207 4.350 0.001 0.000 0.192 145 E C 2.380 179.170 176.600 0.316 0.000 0.984 145 E CA 1.276 57.880 56.400 0.341 0.000 0.806 145 E CB -0.125 29.730 29.700 0.257 0.000 0.750 145 E HN 0.378 nan 8.360 nan 0.000 0.458 146 S N 0.474 116.293 115.700 0.199 0.000 2.368 146 S HA -0.167 4.304 4.470 0.001 0.000 0.225 146 S C 1.522 176.231 174.600 0.181 0.000 1.030 146 S CA 1.145 59.438 58.200 0.155 0.000 0.999 146 S CB -0.431 62.830 63.200 0.102 0.000 0.844 146 S HN 0.455 nan 8.310 nan 0.000 0.459 147 W N 1.312 122.664 121.300 0.086 0.000 2.358 147 W HA -0.125 4.535 4.660 -0.000 0.000 0.303 147 W C 1.845 178.452 176.519 0.147 0.000 1.208 147 W CA 1.058 58.457 57.345 0.089 0.000 1.274 147 W CB -0.507 28.996 29.460 0.072 0.000 1.138 147 W HN 0.265 nan 8.180 nan 0.000 0.515 148 F N 1.101 121.278 119.950 0.379 0.000 2.075 148 F HA -0.174 4.354 4.527 0.002 0.000 0.297 148 F C 2.453 178.221 175.800 -0.054 0.000 1.113 148 F CA 2.885 61.022 58.000 0.228 0.000 1.218 148 F CB -0.968 38.302 39.000 0.450 0.000 0.984 148 F HN -0.055 nan 8.300 nan 0.000 0.472 149 A N 0.114 123.018 122.820 0.140 0.000 1.859 149 A HA -0.317 4.004 4.320 0.001 0.000 0.217 149 A C 2.105 179.585 177.584 -0.173 0.000 1.198 149 A CA 2.247 54.283 52.037 -0.001 0.000 0.629 149 A CB -0.989 18.055 19.000 0.074 0.000 0.830 149 A HN 0.370 nan 8.150 nan 0.000 0.446 150 K N 0.022 120.309 120.400 -0.189 0.000 2.113 150 K HA -0.105 4.216 4.320 0.001 0.000 0.208 150 K C 0.897 177.259 176.600 -0.396 0.000 1.047 150 K CA 1.749 57.883 56.287 -0.256 0.000 0.928 150 K CB -0.136 32.214 32.500 -0.250 0.000 0.716 150 K HN 0.550 nan 8.250 nan 0.000 0.446 151 N N 0.047 118.362 118.700 -0.641 0.000 2.275 151 N HA 0.014 4.755 4.740 0.001 0.000 0.236 151 N C 0.815 175.953 175.510 -0.620 0.000 1.154 151 N CA 0.016 52.641 53.050 -0.708 0.000 0.866 151 N CB 0.378 38.126 38.487 -1.231 0.000 1.093 151 N HN 0.084 nan 8.380 nan 0.000 0.515 152 I N 1.912 122.152 120.570 -0.550 0.000 2.300 152 I HA -0.294 3.877 4.170 0.001 0.000 0.252 152 I C 2.209 178.128 176.117 -0.331 0.000 1.119 152 I CA 1.608 62.593 61.300 -0.525 0.000 1.384 152 I CB 0.072 37.886 38.000 -0.310 0.000 1.062 152 I HN 0.179 nan 8.210 nan 0.000 0.426 153 E N 0.119 120.177 120.200 -0.238 0.000 2.077 153 E HA -0.240 4.111 4.350 0.001 0.000 0.193 153 E C 0.560 177.108 176.600 -0.087 0.000 0.989 153 E CA 1.294 57.614 56.400 -0.134 0.000 0.800 153 E CB 0.042 29.677 29.700 -0.108 0.000 0.746 153 E HN 0.483 nan 8.360 nan 0.000 0.452 154 N N -0.540 118.093 118.700 -0.112 0.000 2.725 154 N HA 0.120 4.861 4.740 0.001 0.000 0.248 154 N C -2.637 172.852 175.510 -0.035 0.000 1.402 154 N CA -1.474 51.597 53.050 0.034 0.000 0.766 154 N CB 1.457 39.987 38.487 0.072 0.000 1.223 154 N HN -0.127 nan 8.380 nan 0.000 0.515 155 P HA 0.070 nan 4.420 nan 0.000 0.261 155 P C -1.102 176.112 177.300 -0.144 0.000 1.650 155 P CA 0.220 63.146 63.100 -0.290 0.000 0.846 155 P CB -0.757 30.640 31.700 -0.504 0.000 1.758 156 Y N -0.361 120.124 120.300 0.308 0.000 2.331 156 Y HA 0.310 4.861 4.550 0.001 0.000 0.334 156 Y C 1.152 177.267 175.900 0.360 0.000 0.960 156 Y CA -1.140 57.137 58.100 0.296 0.000 1.130 156 Y CB 1.353 39.908 38.460 0.158 0.000 1.164 156 Y HN -0.137 nan 8.280 nan 0.000 0.458 157 L N 4.318 125.774 121.223 0.387 0.000 2.479 157 L HA 0.129 4.470 4.340 0.001 0.000 0.270 157 L C 0.010 177.008 176.870 0.214 0.000 1.236 157 L CA 0.366 55.348 54.840 0.237 0.000 0.823 157 L CB 0.297 42.359 42.059 0.005 0.000 1.098 157 L HN 0.695 nan 8.230 nan 0.000 0.500 158 D N -1.411 119.088 120.400 0.165 0.000 2.570 158 D HA 0.174 4.815 4.640 0.001 0.000 0.244 158 D C 0.323 176.668 176.300 0.074 0.000 1.178 158 D CA -0.558 53.514 54.000 0.120 0.000 0.881 158 D CB 1.206 42.086 40.800 0.133 0.000 1.453 158 D HN 0.429 nan 8.370 nan 0.000 0.447 159 T N 0.386 114.972 114.554 0.053 0.000 2.592 159 T HA -0.270 4.081 4.350 0.001 0.000 0.267 159 T C 1.622 176.339 174.700 0.029 0.000 1.060 159 T CA 2.325 64.444 62.100 0.031 0.000 1.167 159 T CB -0.278 68.606 68.868 0.026 0.000 0.863 159 T HN 0.584 nan 8.240 nan 0.000 0.431 160 K N 0.703 121.129 120.400 0.043 0.000 2.044 160 K HA -0.135 4.186 4.320 0.001 0.000 0.210 160 K C 2.592 179.223 176.600 0.051 0.000 1.049 160 K CA 1.715 58.029 56.287 0.044 0.000 0.927 160 K CB -0.730 31.802 32.500 0.054 0.000 0.713 160 K HN 0.398 nan 8.250 nan 0.000 0.443 161 G N 1.487 110.339 108.800 0.088 0.000 2.418 161 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 161 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 161 G C 1.539 176.414 174.900 -0.042 0.000 1.158 161 G CA 0.652 45.816 45.100 0.107 0.000 0.771 161 G HN 0.260 nan 8.290 nan 0.000 0.545 162 L N 0.008 121.195 121.223 -0.061 0.000 2.005 162 L HA -0.036 4.305 4.340 0.001 0.000 0.207 162 L C 3.017 179.834 176.870 -0.087 0.000 1.072 162 L CA 1.146 55.917 54.840 -0.114 0.000 0.744 162 L CB -0.243 41.773 42.059 -0.072 0.000 0.895 162 L HN 0.168 nan 8.230 nan 0.000 0.433 163 E N -0.166 120.006 120.200 -0.045 0.000 2.171 163 E HA -0.252 4.099 4.350 0.001 0.000 0.197 163 E C 1.814 178.390 176.600 -0.040 0.000 0.997 163 E CA 1.008 57.386 56.400 -0.037 0.000 0.810 163 E CB -0.422 29.268 29.700 -0.016 0.000 0.738 163 E HN 0.454 nan 8.360 nan 0.000 0.467 164 N N 0.692 119.374 118.700 -0.031 0.000 2.171 164 N HA -0.044 4.697 4.740 0.001 0.000 0.184 164 N C 2.048 177.526 175.510 -0.053 0.000 1.021 164 N CA 0.499 53.535 53.050 -0.022 0.000 0.854 164 N CB -0.131 38.365 38.487 0.015 0.000 0.994 164 N HN 0.149 nan 8.380 nan 0.000 0.426 165 L N 0.346 121.511 121.223 -0.097 0.000 2.083 165 L HA -0.111 4.230 4.340 0.001 0.000 0.209 165 L C 2.437 179.218 176.870 -0.147 0.000 1.083 165 L CA 0.867 55.617 54.840 -0.151 0.000 0.752 165 L CB -0.296 41.602 42.059 -0.267 0.000 0.899 165 L HN 0.189 nan 8.230 nan 0.000 0.433 166 M N -0.543 118.980 119.600 -0.129 0.000 2.117 166 M HA -0.235 4.245 4.480 0.001 0.000 0.262 166 M C 2.222 178.462 176.300 -0.100 0.000 1.065 166 M CA 1.841 57.070 55.300 -0.120 0.000 1.114 166 M CB -0.275 32.269 32.600 -0.093 0.000 1.361 166 M HN 0.107 nan 8.290 nan 0.000 0.408 167 K N -0.236 120.119 120.400 -0.076 0.000 2.103 167 K HA -0.046 4.275 4.320 0.001 0.000 0.204 167 K C 1.632 178.194 176.600 -0.064 0.000 1.052 167 K CA 0.898 57.149 56.287 -0.060 0.000 0.945 167 K CB -0.203 32.272 32.500 -0.041 0.000 0.722 167 K HN 0.352 nan 8.250 nan 0.000 0.443 168 N N 0.279 118.936 118.700 -0.071 0.000 2.300 168 N HA -0.084 4.657 4.740 0.001 0.000 0.179 168 N C 1.779 177.234 175.510 -0.092 0.000 1.016 168 N CA 1.724 54.734 53.050 -0.068 0.000 0.876 168 N CB 0.179 38.632 38.487 -0.056 0.000 0.979 168 N HN 0.360 nan 8.380 nan 0.000 0.432 169 T N -3.697 110.779 114.554 -0.130 0.000 3.034 169 T HA 0.168 4.519 4.350 0.001 0.000 0.248 169 T C 0.842 175.443 174.700 -0.165 0.000 1.040 169 T CA 0.433 62.431 62.100 -0.169 0.000 1.107 169 T CB 0.283 68.999 68.868 -0.252 0.000 0.932 169 T HN -0.001 nan 8.240 nan 0.000 0.474 170 S N 0.456 116.069 115.700 -0.146 0.000 3.244 170 S HA -0.094 4.377 4.470 0.001 0.000 0.279 170 S C 0.021 174.524 174.600 -0.160 0.000 1.293 170 S CA 0.199 58.324 58.200 -0.125 0.000 0.990 170 S CB -2.358 60.782 63.200 -0.099 0.000 1.202 170 S HN 0.637 nan 8.310 nan 0.000 0.666 171 L N 1.999 123.089 121.223 -0.222 0.000 2.421 171 L HA 0.538 4.879 4.340 0.001 0.000 0.263 171 L C 1.200 177.961 176.870 -0.181 0.000 1.122 171 L CA -0.287 54.387 54.840 -0.277 0.000 0.804 171 L CB 1.016 42.798 42.059 -0.462 0.000 1.150 171 L HN 0.415 nan 8.230 nan 0.000 0.457 172 S N 1.160 116.776 115.700 -0.140 0.000 2.617 172 S HA 0.151 4.621 4.470 0.001 0.000 0.259 172 S C 1.016 175.571 174.600 -0.076 0.000 1.301 172 S CA -0.374 57.776 58.200 -0.083 0.000 0.984 172 S CB 1.008 64.181 63.200 -0.045 0.000 0.954 172 S HN 0.711 nan 8.310 nan 0.000 0.572 173 R N -0.368 120.102 120.500 -0.050 0.000 2.081 173 R HA -0.048 4.293 4.340 0.001 0.000 0.235 173 R C 1.916 178.206 176.300 -0.018 0.000 1.131 173 R CA 1.417 57.492 56.100 -0.041 0.000 0.960 173 R CB -0.380 29.904 30.300 -0.026 0.000 0.856 173 R HN 0.755 nan 8.270 nan 0.000 0.436 174 I N 1.221 121.791 120.570 -0.000 0.000 2.252 174 I HA -0.254 3.917 4.170 0.001 0.000 0.245 174 I C 2.265 178.416 176.117 0.058 0.000 1.102 174 I CA 1.506 62.823 61.300 0.027 0.000 1.385 174 I CB -1.216 36.803 38.000 0.031 0.000 1.064 174 I HN 0.356 nan 8.210 nan 0.000 0.414 175 Q N 0.344 120.175 119.800 0.051 0.000 2.084 175 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 175 Q C 2.365 178.448 176.000 0.138 0.000 0.978 175 Q CA 1.432 57.308 55.803 0.122 0.000 0.844 175 Q CB -0.019 28.720 28.738 0.001 0.000 0.898 175 Q HN 0.507 nan 8.270 nan 0.000 0.426 176 I N 0.463 121.038 120.570 0.009 0.000 2.233 176 I HA -0.246 3.925 4.170 0.001 0.000 0.243 176 I C 2.185 178.343 176.117 0.069 0.000 1.093 176 I CA 1.039 62.336 61.300 -0.006 0.000 1.380 176 I CB -0.259 37.659 38.000 -0.136 0.000 1.067 176 I HN 0.118 nan 8.210 nan 0.000 0.413 177 K N 0.696 121.119 120.400 0.038 0.000 2.032 177 K HA -0.203 4.118 4.320 0.001 0.000 0.209 177 K C 2.044 178.704 176.600 0.100 0.000 1.048 177 K CA 1.454 57.773 56.287 0.053 0.000 0.927 177 K CB -0.291 32.234 32.500 0.042 0.000 0.712 177 K HN 0.286 nan 8.250 nan 0.000 0.441 178 N N 0.128 118.901 118.700 0.121 0.000 2.069 178 N HA -0.199 4.542 4.740 0.001 0.000 0.191 178 N C 1.600 177.194 175.510 0.141 0.000 1.031 178 N CA 1.305 54.427 53.050 0.120 0.000 0.852 178 N CB -0.220 38.349 38.487 0.137 0.000 1.018 178 N HN 0.311 nan 8.380 nan 0.000 0.423 179 W N 1.649 122.990 121.300 0.070 0.000 2.355 179 W HA -0.139 4.522 4.660 0.002 0.000 0.309 179 W C 2.175 178.695 176.519 0.003 0.000 1.206 179 W CA 1.034 58.419 57.345 0.066 0.000 1.284 179 W CB -0.387 29.192 29.460 0.199 0.000 1.145 179 W HN -0.214 nan 8.180 nan 0.000 0.502 180 V N -0.059 120.072 119.914 0.361 0.000 2.343 180 V HA -0.327 3.794 4.120 0.001 0.000 0.247 180 V C 2.444 178.547 176.094 0.015 0.000 1.051 180 V CA 2.132 64.575 62.300 0.238 0.000 1.036 180 V CB -1.352 30.602 31.823 0.218 0.000 0.654 180 V HN 0.327 nan 8.190 nan 0.000 0.451 181 S N 0.106 115.815 115.700 0.015 0.000 2.356 181 S HA -0.279 4.192 4.470 0.001 0.000 0.223 181 S C 2.048 176.584 174.600 -0.107 0.000 1.032 181 S CA 2.143 60.336 58.200 -0.010 0.000 1.005 181 S CB -0.670 62.544 63.200 0.023 0.000 0.867 181 S HN 0.724 nan 8.310 nan 0.000 0.449 182 N N 0.049 118.636 118.700 -0.189 0.000 2.223 182 N HA -0.175 4.566 4.740 0.001 0.000 0.185 182 N C 2.077 177.338 175.510 -0.416 0.000 1.016 182 N CA 0.957 53.844 53.050 -0.272 0.000 0.863 182 N CB -0.129 38.174 38.487 -0.306 0.000 0.983 182 N HN 0.235 nan 8.380 nan 0.000 0.429 183 R N 1.588 121.701 120.500 -0.645 0.000 2.081 183 R HA -0.005 4.336 4.340 0.001 0.000 0.235 183 R C 2.247 178.230 176.300 -0.529 0.000 1.131 183 R CA 1.312 56.883 56.100 -0.881 0.000 0.960 183 R CB -0.474 28.979 30.300 -1.413 0.000 0.856 183 R HN 0.154 nan 8.270 nan 0.000 0.436 184 R N -0.147 120.216 120.500 -0.228 0.000 2.083 184 R HA -0.095 4.246 4.340 0.001 0.000 0.237 184 R C 2.426 178.702 176.300 -0.040 0.000 1.137 184 R CA 1.944 58.047 56.100 0.006 0.000 0.951 184 R CB -0.303 30.007 30.300 0.017 0.000 0.851 184 R HN 0.190 nan 8.270 nan 0.000 0.434 185 R N 0.913 121.360 120.500 -0.089 0.000 2.080 185 R HA -0.217 4.124 4.340 0.001 0.000 0.236 185 R C 2.112 178.359 176.300 -0.088 0.000 1.137 185 R CA 2.149 58.206 56.100 -0.072 0.000 0.943 185 R CB -0.252 29.995 30.300 -0.087 0.000 0.846 185 R HN 0.104 nan 8.270 nan 0.000 0.431 186 K N 0.262 120.569 120.400 -0.155 0.000 2.044 186 K HA -0.257 4.064 4.320 0.001 0.000 0.210 186 K C 1.998 178.541 176.600 -0.094 0.000 1.049 186 K CA 2.115 58.312 56.287 -0.151 0.000 0.927 186 K CB -0.167 32.186 32.500 -0.244 0.000 0.713 186 K HN 0.101 nan 8.250 nan 0.000 0.443 187 E N 1.209 121.361 120.200 -0.080 0.000 2.021 187 E HA -0.246 4.105 4.350 0.001 0.000 0.200 187 E C 1.870 178.485 176.600 0.025 0.000 1.015 187 E CA 2.043 58.454 56.400 0.018 0.000 0.824 187 E CB -0.179 29.613 29.700 0.154 0.000 0.762 187 E HN 0.280 nan 8.360 nan 0.000 0.454 188 K N -0.300 120.117 120.400 0.029 0.000 2.127 188 K HA -0.175 4.146 4.320 0.001 0.000 0.208 188 K C 1.063 177.669 176.600 0.010 0.000 1.047 188 K CA 1.567 57.870 56.287 0.026 0.000 0.927 188 K CB -0.935 31.582 32.500 0.030 0.000 0.716 188 K HN 0.394 nan 8.250 nan 0.000 0.450 189 T N 0.000 114.550 114.554 -0.007 0.000 0.000 189 T HA 0.000 4.351 4.350 0.001 0.000 0.000 189 T CA 0.000 62.092 62.100 -0.013 0.000 0.000 189 T CB 0.000 68.851 68.868 -0.029 0.000 0.000 189 T HN 0.000 nan 8.240 nan 0.000 0.000