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 2og0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV DATA SEQUENCE DL 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 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 Y N 1.752 122.060 120.300 0.012 0.000 2.702 2 Y HA 0.230 4.780 4.550 -0.000 0.000 0.336 2 Y C 0.476 176.414 175.900 0.063 0.000 1.235 2 Y CA 0.650 58.749 58.100 -0.002 0.000 1.492 2 Y CB 0.167 38.602 38.460 -0.041 0.000 1.308 2 Y HN 0.339 nan 8.280 nan 0.000 0.589 3 L N 2.723 124.138 121.223 0.321 0.000 2.344 3 L HA 0.479 4.818 4.340 -0.000 0.000 0.272 3 L C 0.534 177.553 176.870 0.248 0.000 1.035 3 L CA -1.178 53.813 54.840 0.251 0.000 0.807 3 L CB 1.466 43.685 42.059 0.268 0.000 1.237 3 L HN 0.645 nan 8.230 nan 0.000 0.442 4 T N -1.561 113.087 114.554 0.157 0.000 2.813 4 T HA 0.151 4.501 4.350 -0.000 0.000 0.297 4 T C 1.051 175.782 174.700 0.052 0.000 1.036 4 T CA -0.526 61.652 62.100 0.131 0.000 1.044 4 T CB 1.146 70.060 68.868 0.077 0.000 0.993 4 T HN 0.621 nan 8.240 nan 0.000 0.535 5 L N 1.051 122.311 121.223 0.061 0.000 2.012 5 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 5 L C 3.063 179.851 176.870 -0.137 0.000 1.073 5 L CA 1.749 56.478 54.840 -0.186 0.000 0.748 5 L CB -0.632 41.516 42.059 0.147 0.000 0.891 5 L HN 0.892 nan 8.230 nan 0.000 0.431 6 Q N -0.074 119.713 119.800 -0.022 0.000 2.124 6 Q HA -0.316 4.024 4.340 -0.000 0.000 0.202 6 Q C 1.903 177.893 176.000 -0.016 0.000 0.977 6 Q CA 2.139 57.934 55.803 -0.013 0.000 0.850 6 Q CB -0.706 28.032 28.738 -0.000 0.000 0.901 6 Q HN 0.777 nan 8.270 nan 0.000 0.429 7 E N 0.135 120.336 120.200 0.002 0.000 2.047 7 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 7 E C 1.784 178.390 176.600 0.010 0.000 0.987 7 E CA 1.002 57.409 56.400 0.013 0.000 0.799 7 E CB -0.373 29.354 29.700 0.045 0.000 0.752 7 E HN 0.474 nan 8.360 nan 0.000 0.449 8 W N 1.941 123.123 121.300 -0.198 0.000 2.335 8 W HA -0.234 4.425 4.660 -0.001 0.000 0.311 8 W C 2.127 178.543 176.519 -0.171 0.000 1.213 8 W CA 2.178 59.385 57.345 -0.230 0.000 1.274 8 W CB -0.620 28.515 29.460 -0.542 0.000 1.148 8 W HN 0.168 nan 8.180 nan 0.000 0.498 9 N N 0.566 119.249 118.700 -0.028 0.000 2.094 9 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 9 N C 1.712 177.096 175.510 -0.211 0.000 1.023 9 N CA 2.746 55.720 53.050 -0.126 0.000 0.857 9 N CB -0.861 37.636 38.487 0.018 0.000 1.013 9 N HN 0.182 nan 8.380 nan 0.000 0.426 10 A N -0.130 122.604 122.820 -0.144 0.000 2.121 10 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 10 A C 2.000 179.494 177.584 -0.149 0.000 1.154 10 A CA 0.915 52.883 52.037 -0.115 0.000 0.679 10 A CB -0.260 18.700 19.000 -0.067 0.000 0.795 10 A HN 0.367 nan 8.150 nan 0.000 0.458 11 R N -0.726 119.634 120.500 -0.233 0.000 2.334 11 R HA 0.102 4.442 4.340 -0.000 0.000 0.216 11 R C -0.050 176.073 176.300 -0.295 0.000 0.905 11 R CA -0.046 55.915 56.100 -0.233 0.000 1.064 11 R CB 0.161 30.326 30.300 -0.225 0.000 1.046 11 R HN 0.456 nan 8.270 nan 0.000 0.508 12 Q N 0.536 120.107 119.800 -0.383 0.000 2.317 12 Q HA 0.095 4.435 4.340 -0.000 0.000 0.229 12 Q C 0.788 176.684 176.000 -0.174 0.000 0.984 12 Q CA -0.004 55.590 55.803 -0.348 0.000 0.911 12 Q CB 0.887 29.348 28.738 -0.460 0.000 1.217 12 Q HN 0.029 nan 8.270 nan 0.000 0.501 13 R N 0.593 121.020 120.500 -0.120 0.000 2.120 13 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 13 R C 0.089 176.366 176.300 -0.039 0.000 1.123 13 R CA 1.298 57.359 56.100 -0.065 0.000 0.975 13 R CB 0.354 30.627 30.300 -0.046 0.000 0.866 13 R HN 0.337 nan 8.270 nan 0.000 0.446 14 R N 0.708 121.195 120.500 -0.021 0.000 2.607 14 R HA 0.318 4.658 4.340 -0.000 0.000 0.278 14 R C -2.691 173.633 176.300 0.040 0.000 1.637 14 R CA -1.973 54.138 56.100 0.018 0.000 1.325 14 R CB 1.236 31.568 30.300 0.053 0.000 1.211 14 R HN -0.025 nan 8.270 nan 0.000 0.565 15 P HA 0.097 nan 4.420 nan 0.000 0.266 15 P C -0.606 176.707 177.300 0.022 0.000 1.195 15 P CA -0.107 62.990 63.100 -0.006 0.000 0.768 15 P CB 0.619 32.294 31.700 -0.041 0.000 0.838 16 R N 0.820 121.324 120.500 0.007 0.000 2.893 16 R HA 0.462 4.802 4.340 -0.000 0.000 0.245 16 R C 0.272 176.517 176.300 -0.091 0.000 1.192 16 R CA -0.860 55.210 56.100 -0.049 0.000 1.077 16 R CB 0.395 30.616 30.300 -0.132 0.000 1.253 16 R HN 0.575 nan 8.270 nan 0.000 0.505 17 S N 0.028 115.665 115.700 -0.104 0.000 2.563 17 S HA 0.027 4.497 4.470 -0.000 0.000 0.284 17 S C 1.662 176.183 174.600 -0.132 0.000 1.331 17 S CA -0.347 57.796 58.200 -0.096 0.000 1.047 17 S CB 0.241 63.392 63.200 -0.081 0.000 0.859 17 S HN 0.519 nan 8.310 nan 0.000 0.514 18 L N 0.735 121.908 121.223 -0.084 0.000 2.131 18 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 18 L C 2.861 179.676 176.870 -0.092 0.000 1.092 18 L CA 1.731 56.528 54.840 -0.072 0.000 0.759 18 L CB -0.734 41.310 42.059 -0.025 0.000 0.903 18 L HN 0.777 nan 8.230 nan 0.000 0.435 19 E N 0.222 120.369 120.200 -0.088 0.000 2.110 19 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 19 E C 2.034 178.535 176.600 -0.165 0.000 0.988 19 E CA 1.755 58.105 56.400 -0.084 0.000 0.804 19 E CB -0.100 29.567 29.700 -0.055 0.000 0.745 19 E HN 0.287 nan 8.360 nan 0.000 0.458 20 T N -0.230 114.166 114.554 -0.264 0.000 2.652 20 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 20 T C 1.880 176.051 174.700 -0.880 0.000 1.039 20 T CA 1.619 63.420 62.100 -0.499 0.000 1.153 20 T CB -0.412 68.166 68.868 -0.483 0.000 0.863 20 T HN 0.027 nan 8.240 nan 0.000 0.428 21 V N 1.572 121.039 119.914 -0.745 0.000 2.287 21 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 21 V C 2.591 178.611 176.094 -0.123 0.000 1.053 21 V CA 1.733 63.743 62.300 -0.484 0.000 1.027 21 V CB -0.657 31.105 31.823 -0.102 0.000 0.646 21 V HN 0.396 nan 8.190 nan 0.000 0.447 22 R N -0.198 120.258 120.500 -0.073 0.000 2.091 22 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 22 R C 2.568 178.879 176.300 0.018 0.000 1.136 22 R CA 1.676 57.799 56.100 0.037 0.000 0.959 22 R CB -0.399 29.950 30.300 0.081 0.000 0.856 22 R HN 0.482 nan 8.270 nan 0.000 0.437 23 R N -0.320 120.154 120.500 -0.043 0.000 2.091 23 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 23 R C 2.076 178.465 176.300 0.148 0.000 1.136 23 R CA 1.600 57.712 56.100 0.020 0.000 0.959 23 R CB -0.256 30.036 30.300 -0.013 0.000 0.856 23 R HN 0.291 nan 8.270 nan 0.000 0.437 24 W N 0.402 121.724 121.300 0.037 0.000 2.318 24 W HA -0.178 4.482 4.660 0.001 0.000 0.313 24 W C 2.142 178.634 176.519 -0.045 0.000 1.221 24 W CA 0.579 57.937 57.345 0.022 0.000 1.266 24 W CB -1.280 28.220 29.460 0.066 0.000 1.150 24 W HN -0.091 nan 8.180 nan 0.000 0.496 25 V N 0.978 120.962 119.914 0.116 0.000 2.255 25 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 25 V C 2.443 178.506 176.094 -0.052 0.000 1.051 25 V CA 2.373 64.598 62.300 -0.125 0.000 1.018 25 V CB -1.014 30.521 31.823 -0.480 0.000 0.641 25 V HN 0.139 nan 8.190 nan 0.000 0.445 26 R N 0.234 120.746 120.500 0.020 0.000 2.117 26 R HA -0.197 4.142 4.340 -0.000 0.000 0.243 26 R C 1.946 178.276 176.300 0.049 0.000 1.143 26 R CA 1.775 57.905 56.100 0.049 0.000 0.968 26 R CB -0.330 30.010 30.300 0.066 0.000 0.863 26 R HN 0.609 nan 8.270 nan 0.000 0.444 27 E N 0.187 120.431 120.200 0.073 0.000 2.476 27 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 27 E C -0.279 176.351 176.600 0.050 0.000 1.064 27 E CA -0.046 56.398 56.400 0.073 0.000 0.866 27 E CB 0.516 30.284 29.700 0.114 0.000 0.952 27 E HN 0.108 nan 8.360 nan 0.000 0.492 28 S N 0.213 115.931 115.700 0.030 0.000 3.698 28 S HA -0.231 4.239 4.470 -0.000 0.000 0.338 28 S C 0.959 175.566 174.600 0.013 0.000 1.089 28 S CA 0.951 59.157 58.200 0.010 0.000 0.991 28 S CB -1.133 62.074 63.200 0.011 0.000 0.909 28 S HN 0.343 nan 8.310 nan 0.000 0.485 29 R N 0.480 120.994 120.500 0.023 0.000 2.312 29 R HA 0.290 4.630 4.340 -0.000 0.000 0.205 29 R C 0.182 176.475 176.300 -0.012 0.000 0.904 29 R CA 0.370 56.464 56.100 -0.011 0.000 1.052 29 R CB 0.305 30.588 30.300 -0.028 0.000 1.014 29 R HN 0.441 nan 8.270 nan 0.000 0.503 30 I N 1.417 121.979 120.570 -0.013 0.000 2.354 30 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 30 I C -0.944 175.187 176.117 0.024 0.000 0.989 30 I CA -0.894 60.375 61.300 -0.052 0.000 1.188 30 I CB 1.109 38.957 38.000 -0.254 0.000 1.342 30 I HN -0.057 nan 8.210 nan 0.000 0.457 31 F N 9.227 129.128 119.950 -0.080 0.000 2.449 31 F HA 0.654 5.181 4.527 -0.000 0.000 0.342 31 F C -2.482 173.301 175.800 -0.028 0.000 1.127 31 F CA -2.575 55.389 58.000 -0.059 0.000 0.975 31 F CB 1.737 40.717 39.000 -0.034 0.000 1.146 31 F HN 0.229 nan 8.300 nan 0.000 0.444 32 P HA 0.302 nan 4.420 nan 0.000 0.276 32 P C -2.800 174.321 177.300 -0.299 0.000 1.244 32 P CA -1.746 60.884 63.100 -0.782 0.000 0.801 32 P CB 0.092 31.355 31.700 -0.729 0.000 1.006 33 P HA 0.154 nan 4.420 nan 0.000 0.263 33 P C -2.265 174.865 177.300 -0.284 0.000 1.195 33 P CA -0.625 62.353 63.100 -0.203 0.000 0.762 33 P CB -1.103 30.544 31.700 -0.087 0.000 0.799 34 P HA -0.021 nan 4.420 nan 0.000 0.267 34 P C -0.459 176.725 177.300 -0.193 0.000 1.200 34 P CA -0.034 62.730 63.100 -0.559 0.000 0.772 34 P CB 0.247 31.229 31.700 -1.198 0.000 0.855 35 V N -0.174 119.672 119.914 -0.114 0.000 2.567 35 V HA 0.416 4.535 4.120 -0.000 0.000 0.289 35 V C 0.117 176.219 176.094 0.012 0.000 1.049 35 V CA -0.713 61.558 62.300 -0.049 0.000 0.969 35 V CB 1.106 32.857 31.823 -0.121 0.000 0.995 35 V HN 0.322 nan 8.190 nan 0.000 0.471 36 K N 2.886 123.280 120.400 -0.009 0.000 2.268 36 K HA 0.316 4.635 4.320 -0.000 0.000 0.276 36 K C -0.606 175.904 176.600 -0.151 0.000 1.080 36 K CA -0.262 55.927 56.287 -0.163 0.000 0.910 36 K CB 0.400 32.688 32.500 -0.354 0.000 1.163 36 K HN 0.995 nan 8.250 nan 0.000 0.465 37 D N 4.069 124.369 120.400 -0.166 0.000 2.365 37 D HA 0.273 4.913 4.640 -0.000 0.000 0.237 37 D C 1.001 177.224 176.300 -0.130 0.000 1.190 37 D CA 0.893 54.806 54.000 -0.146 0.000 0.867 37 D CB 0.570 41.268 40.800 -0.169 0.000 1.050 37 D HN 0.696 nan 8.370 nan 0.000 0.491 38 G N 5.153 113.888 108.800 -0.110 0.000 2.686 38 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.329 38 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.329 38 G C 1.101 175.927 174.900 -0.124 0.000 1.187 38 G CA 0.843 45.886 45.100 -0.097 0.000 0.965 38 G HN 0.717 nan 8.290 nan 0.000 0.549 39 R N 1.574 122.005 120.500 -0.114 0.000 2.290 39 R HA 0.353 4.693 4.340 -0.000 0.000 0.197 39 R C 0.825 177.023 176.300 -0.169 0.000 0.913 39 R CA 1.189 57.212 56.100 -0.128 0.000 1.040 39 R CB 0.122 30.371 30.300 -0.085 0.000 0.992 39 R HN 0.690 nan 8.270 nan 0.000 0.500 40 E N 0.654 120.756 120.200 -0.163 0.000 2.312 40 E HA 0.120 4.470 4.350 -0.000 0.000 0.267 40 E C -1.527 174.979 176.600 -0.157 0.000 0.894 40 E CA -1.085 55.229 56.400 -0.143 0.000 0.773 40 E CB 0.990 30.663 29.700 -0.045 0.000 1.241 40 E HN 0.028 nan 8.360 nan 0.000 0.432 41 Y N 1.132 121.438 120.300 0.009 0.000 2.359 41 Y HA 0.262 4.812 4.550 -0.000 0.000 0.330 41 Y C 0.208 176.128 175.900 0.034 0.000 1.143 41 Y CA -0.185 57.915 58.100 -0.001 0.000 1.318 41 Y CB 0.870 39.380 38.460 0.084 0.000 1.234 41 Y HN 0.306 nan 8.280 nan 0.000 0.522 42 L N 4.805 126.074 121.223 0.076 0.000 2.305 42 L HA 0.395 4.735 4.340 -0.000 0.000 0.284 42 L C -1.040 175.839 176.870 0.015 0.000 1.013 42 L CA -0.598 54.218 54.840 -0.040 0.000 0.819 42 L CB 0.702 42.403 42.059 -0.597 0.000 1.227 42 L HN 0.434 nan 8.230 nan 0.000 0.417 43 F N 1.874 121.830 119.950 0.011 0.000 2.394 43 F HA 0.330 4.857 4.527 -0.000 0.000 0.340 43 F C 1.069 176.941 175.800 0.120 0.000 1.105 43 F CA -0.440 57.546 58.000 -0.023 0.000 1.124 43 F CB 0.586 39.506 39.000 -0.133 0.000 1.145 43 F HN 0.357 nan 8.300 nan 0.000 0.505 44 H N 2.662 121.865 119.070 0.221 0.000 2.897 44 H HA -0.034 4.522 4.556 -0.000 0.000 0.347 44 H C 1.192 176.633 175.328 0.188 0.000 1.068 44 H CA 0.526 56.635 56.048 0.102 0.000 1.426 44 H CB 0.845 30.576 29.762 -0.052 0.000 1.410 44 H HN 0.787 nan 8.280 nan 0.000 0.597 45 E N 1.726 122.072 120.200 0.243 0.000 2.171 45 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 45 E C 1.259 178.019 176.600 0.265 0.000 0.997 45 E CA 1.469 58.016 56.400 0.244 0.000 0.810 45 E CB 0.211 29.992 29.700 0.135 0.000 0.738 45 E HN 0.606 nan 8.360 nan 0.000 0.467 46 S N -0.583 115.242 115.700 0.208 0.000 2.634 46 S HA 0.362 4.832 4.470 -0.000 0.000 0.221 46 S C 0.448 175.169 174.600 0.202 0.000 0.952 46 S CA -0.099 58.200 58.200 0.165 0.000 0.930 46 S CB 0.620 63.862 63.200 0.069 0.000 0.780 46 S HN 0.312 nan 8.310 nan 0.000 0.498 47 A N 1.930 124.923 122.820 0.288 0.000 2.511 47 A HA 0.553 4.873 4.320 -0.000 0.000 0.242 47 A C 0.429 178.305 177.584 0.486 0.000 1.069 47 A CA -0.161 52.021 52.037 0.242 0.000 0.763 47 A CB 0.033 19.074 19.000 0.069 0.000 1.001 47 A HN 1.166 nan 8.150 nan 0.000 0.498 48 V N 0.168 120.286 119.914 0.340 0.000 3.001 48 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 48 V C -0.279 175.996 176.094 0.302 0.000 1.099 48 V CA -1.157 61.372 62.300 0.382 0.000 0.989 48 V CB 1.668 33.640 31.823 0.249 0.000 1.040 48 V HN 0.954 nan 8.190 nan 0.000 0.434 49 K N 1.841 122.399 120.400 0.264 0.000 2.201 49 K HA 0.717 5.037 4.320 -0.000 0.000 0.278 49 K C -0.623 175.970 176.600 -0.012 0.000 1.027 49 K CA -0.460 55.861 56.287 0.056 0.000 0.909 49 K CB 1.589 34.020 32.500 -0.114 0.000 1.062 49 K HN 1.102 nan 8.250 nan 0.000 0.465 50 V N 0.020 119.906 119.914 -0.045 0.000 2.864 50 V HA 0.484 4.604 4.120 -0.000 0.000 0.314 50 V C -0.971 175.072 176.094 -0.085 0.000 1.073 50 V CA -1.022 61.251 62.300 -0.045 0.000 0.956 50 V CB 1.784 33.593 31.823 -0.023 0.000 1.023 50 V HN 0.813 nan 8.190 nan 0.000 0.435 51 D N 1.966 122.322 120.400 -0.072 0.000 2.280 51 D HA 0.615 5.255 4.640 -0.000 0.000 0.236 51 D C -0.546 175.723 176.300 -0.052 0.000 1.082 51 D CA -0.059 53.901 54.000 -0.066 0.000 0.834 51 D CB 1.384 42.150 40.800 -0.057 0.000 1.100 51 D HN 0.563 nan 8.370 nan 0.000 0.486 52 L N 0.000 121.198 121.223 -0.042 0.000 2.949 52 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 52 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 52 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 52 L HN 0.000 nan 8.230 nan 0.000 0.502