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 2zt9_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVEPLLSGIV LGLIVVTLAG LFYAAYKQYK RPNELGG 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 3.686 123.600 119.914 0.000 0.000 2.294 2 V HA 0.330 4.450 4.120 0.000 0.000 0.272 2 V C -0.356 175.739 176.094 0.000 0.000 1.027 2 V CA -0.435 61.865 62.300 0.001 0.000 0.823 2 V CB 1.039 32.862 31.823 0.000 0.000 1.030 2 V HN 0.770 nan 8.190 nan 0.000 0.457 3 E N 6.532 126.733 120.200 0.001 0.000 2.070 3 E HA 0.173 4.523 4.350 0.000 0.000 0.282 3 E C -1.652 174.948 176.600 0.000 0.000 1.104 3 E CA -1.562 54.838 56.400 0.001 0.000 0.876 3 E CB 1.371 31.071 29.700 0.001 0.000 1.055 3 E HN 0.454 nan 8.360 nan 0.000 0.401 4 P HA -0.184 nan 4.420 nan 0.000 0.216 4 P C 1.280 178.580 177.300 0.000 0.000 1.153 4 P CA 0.493 63.593 63.100 0.000 0.000 0.848 4 P CB 0.228 31.928 31.700 -0.000 0.000 0.787 5 L N -0.853 120.370 121.223 0.000 0.000 2.017 5 L HA -0.131 4.209 4.340 0.000 0.000 0.208 5 L C 2.211 179.081 176.870 0.001 0.000 1.073 5 L CA 1.754 56.594 54.840 0.000 0.000 0.745 5 L CB -1.435 40.624 42.059 0.000 0.000 0.894 5 L HN -0.114 nan 8.230 nan 0.000 0.432 6 L N -1.125 120.098 121.223 0.001 0.000 1.976 6 L HA -0.244 4.096 4.340 0.000 0.000 0.209 6 L C 2.498 179.369 176.870 0.002 0.000 1.071 6 L CA 2.021 56.862 54.840 0.001 0.000 0.746 6 L CB -0.466 41.594 42.059 0.001 0.000 0.890 6 L HN 0.381 nan 8.230 nan 0.000 0.432 7 S N -0.041 115.660 115.700 0.002 0.000 2.374 7 S HA -0.179 4.292 4.470 0.000 0.000 0.227 7 S C 1.839 176.440 174.600 0.002 0.000 1.037 7 S CA 1.180 59.381 58.200 0.002 0.000 1.024 7 S CB -0.847 62.354 63.200 0.001 0.000 0.861 7 S HN 0.712 nan 8.310 nan 0.000 0.456 8 G N 1.928 110.729 108.800 0.001 0.000 2.459 8 G HA2 -0.188 3.773 3.960 0.000 0.000 0.217 8 G HA3 -0.188 3.773 3.960 0.000 0.000 0.217 8 G C 1.340 176.241 174.900 0.002 0.000 1.183 8 G CA 0.946 46.047 45.100 0.001 0.000 0.776 8 G HN 0.502 nan 8.290 nan 0.000 0.552 9 I N 0.316 120.887 120.570 0.002 0.000 2.208 9 I HA -0.193 3.977 4.170 0.000 0.000 0.245 9 I C 2.808 178.927 176.117 0.004 0.000 1.097 9 I CA 0.561 61.862 61.300 0.002 0.000 1.363 9 I CB -0.402 37.599 38.000 0.002 0.000 1.051 9 I HN 0.046 nan 8.210 nan 0.000 0.413 10 V N 1.211 121.127 119.914 0.004 0.000 2.220 10 V HA -0.309 3.812 4.120 0.000 0.000 0.246 10 V C 2.423 178.521 176.094 0.007 0.000 1.049 10 V CA 2.010 64.313 62.300 0.005 0.000 1.003 10 V CB -0.578 31.247 31.823 0.005 0.000 0.634 10 V HN 0.344 nan 8.190 nan 0.000 0.444 11 L N 0.071 121.298 121.223 0.006 0.000 2.012 11 L HA -0.134 4.206 4.340 0.000 0.000 0.210 11 L C 2.673 179.547 176.870 0.007 0.000 1.073 11 L CA 1.904 56.748 54.840 0.007 0.000 0.748 11 L CB -1.400 40.662 42.059 0.004 0.000 0.891 11 L HN 0.512 nan 8.230 nan 0.000 0.431 12 G N 0.383 109.186 108.800 0.005 0.000 2.628 12 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 12 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 12 G C 1.559 176.464 174.900 0.007 0.000 1.240 12 G CA 0.976 46.079 45.100 0.004 0.000 0.792 12 G HN 0.250 nan 8.290 nan 0.000 0.593 13 L N 0.158 121.386 121.223 0.008 0.000 2.131 13 L HA -0.011 4.329 4.340 0.000 0.000 0.210 13 L C 2.918 179.796 176.870 0.015 0.000 1.092 13 L CA 0.486 55.332 54.840 0.010 0.000 0.759 13 L CB -0.326 41.738 42.059 0.008 0.000 0.903 13 L HN 0.250 nan 8.230 nan 0.000 0.435 14 I N -0.976 119.603 120.570 0.016 0.000 2.226 14 I HA -0.276 3.895 4.170 0.000 0.000 0.245 14 I C 2.407 178.543 176.117 0.032 0.000 1.100 14 I CA 1.092 62.405 61.300 0.022 0.000 1.374 14 I CB -0.086 37.926 38.000 0.020 0.000 1.057 14 I HN 0.037 nan 8.210 nan 0.000 0.413 15 V N 0.608 120.538 119.914 0.027 0.000 2.244 15 V HA -0.223 3.897 4.120 0.000 0.000 0.244 15 V C 2.461 178.578 176.094 0.038 0.000 1.042 15 V CA 1.780 64.099 62.300 0.032 0.000 1.006 15 V CB -0.404 31.430 31.823 0.018 0.000 0.641 15 V HN 0.267 nan 8.190 nan 0.000 0.446 16 V N -0.385 119.544 119.914 0.025 0.000 2.380 16 V HA -0.312 3.808 4.120 0.000 0.000 0.251 16 V C 2.345 178.463 176.094 0.039 0.000 1.063 16 V CA 2.640 64.954 62.300 0.023 0.000 1.055 16 V CB -1.740 30.090 31.823 0.011 0.000 0.657 16 V HN 0.597 nan 8.190 nan 0.000 0.455 17 T N 0.487 115.064 114.554 0.039 0.000 2.732 17 T HA 0.012 4.362 4.350 0.000 0.000 0.261 17 T C 1.964 176.697 174.700 0.055 0.000 1.040 17 T CA 1.517 63.640 62.100 0.038 0.000 1.145 17 T CB -0.352 68.529 68.868 0.023 0.000 0.866 17 T HN 0.301 nan 8.240 nan 0.000 0.427 18 L N 0.889 122.156 121.223 0.074 0.000 2.051 18 L HA -0.233 4.108 4.340 0.000 0.000 0.214 18 L C 3.008 180.033 176.870 0.258 0.000 1.076 18 L CA 1.478 56.402 54.840 0.140 0.000 0.758 18 L CB -0.737 41.426 42.059 0.173 0.000 0.890 18 L HN 0.280 nan 8.230 nan 0.000 0.433 19 A N 0.240 123.173 122.820 0.188 0.000 1.841 19 A HA -0.171 4.149 4.320 0.000 0.000 0.216 19 A C 2.391 180.102 177.584 0.211 0.000 1.199 19 A CA 1.886 54.036 52.037 0.188 0.000 0.621 19 A CB -1.486 17.563 19.000 0.082 0.000 0.835 19 A HN 0.445 nan 8.150 nan 0.000 0.445 20 G N -0.854 108.033 108.800 0.144 0.000 2.462 20 G HA2 -0.097 3.863 3.960 0.000 0.000 0.220 20 G HA3 -0.097 3.863 3.960 0.000 0.000 0.220 20 G C 1.344 176.355 174.900 0.184 0.000 1.121 20 G CA 1.151 46.360 45.100 0.181 0.000 0.758 20 G HN 0.318 nan 8.290 nan 0.000 0.559 21 L N -0.279 120.996 121.223 0.087 0.000 2.005 21 L HA 0.205 4.545 4.340 0.000 0.000 0.207 21 L C 2.632 179.458 176.870 -0.073 0.000 1.072 21 L CA 1.118 55.930 54.840 -0.046 0.000 0.744 21 L CB -1.240 40.712 42.059 -0.178 0.000 0.895 21 L HN 0.262 nan 8.230 nan 0.000 0.433 22 F N -1.913 118.078 119.950 0.068 0.000 2.134 22 F HA -0.305 4.222 4.527 0.000 0.000 0.299 22 F C 2.557 178.421 175.800 0.107 0.000 1.097 22 F CA 1.648 59.685 58.000 0.061 0.000 1.264 22 F CB -0.702 38.318 39.000 0.034 0.000 1.001 22 F HN 0.108 nan 8.300 nan 0.000 0.479 23 Y N 1.026 121.443 120.300 0.195 0.000 2.097 23 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 23 Y C 2.353 178.352 175.900 0.166 0.000 1.152 23 Y CA 1.347 59.529 58.100 0.137 0.000 1.136 23 Y CB -0.968 37.540 38.460 0.080 0.000 0.975 23 Y HN -0.026 nan 8.280 nan 0.000 0.498 24 A N 0.690 123.476 122.820 -0.057 0.000 1.940 24 A HA -0.123 4.197 4.320 0.000 0.000 0.219 24 A C 2.411 179.939 177.584 -0.094 0.000 1.176 24 A CA 2.014 53.958 52.037 -0.156 0.000 0.631 24 A CB -1.530 17.463 19.000 -0.012 0.000 0.814 24 A HN 0.694 nan 8.150 nan 0.000 0.446 25 A N -1.878 120.932 122.820 -0.016 0.000 1.969 25 A HA -0.029 4.291 4.320 0.000 0.000 0.218 25 A C 2.093 179.719 177.584 0.070 0.000 1.169 25 A CA 1.525 53.568 52.037 0.010 0.000 0.635 25 A CB -0.632 18.362 19.000 -0.009 0.000 0.810 25 A HN 0.680 nan 8.150 nan 0.000 0.445 26 Y N 0.277 120.554 120.300 -0.038 0.000 2.130 26 Y HA -0.099 4.451 4.550 0.000 0.000 0.287 26 Y C 2.275 178.176 175.900 0.001 0.000 1.124 26 Y CA 2.034 60.140 58.100 0.010 0.000 1.118 26 Y CB -0.279 38.190 38.460 0.015 0.000 0.994 26 Y HN 0.177 nan 8.280 nan 0.000 0.497 27 K N -0.137 120.245 120.400 -0.031 0.000 2.207 27 K HA -0.307 4.013 4.320 0.000 0.000 0.208 27 K C 1.680 178.220 176.600 -0.101 0.000 1.046 27 K CA 2.259 58.466 56.287 -0.133 0.000 0.929 27 K CB -0.148 32.182 32.500 -0.284 0.000 0.720 27 K HN 0.584 nan 8.250 nan 0.000 0.463 28 Q N -1.938 117.824 119.800 -0.063 0.000 2.352 28 Q HA -0.037 4.304 4.340 0.000 0.000 0.212 28 Q C 1.226 177.221 176.000 -0.009 0.000 0.888 28 Q CA 0.069 55.850 55.803 -0.037 0.000 0.934 28 Q CB 0.302 29.028 28.738 -0.021 0.000 1.093 28 Q HN 0.343 nan 8.270 nan 0.000 0.523 29 Y N 1.420 121.618 120.300 -0.170 0.000 2.231 29 Y HA -0.001 4.549 4.550 0.000 0.000 0.294 29 Y C 1.902 177.672 175.900 -0.218 0.000 1.120 29 Y CA 1.298 59.291 58.100 -0.178 0.000 1.141 29 Y CB 0.387 38.727 38.460 -0.201 0.000 1.022 29 Y HN -0.221 nan 8.280 nan 0.000 0.523 30 K N 0.047 120.285 120.400 -0.270 0.000 2.296 30 K HA -0.001 4.319 4.320 0.000 0.000 0.200 30 K C 0.409 176.892 176.600 -0.195 0.000 1.048 30 K CA 0.524 56.629 56.287 -0.303 0.000 0.966 30 K CB 0.211 32.522 32.500 -0.315 0.000 0.754 30 K HN -0.004 nan 8.250 nan 0.000 0.466 31 R N 1.079 121.492 120.500 -0.145 0.000 2.576 31 R HA 0.221 4.561 4.340 0.000 0.000 0.283 31 R C -2.921 173.330 176.300 -0.081 0.000 1.493 31 R CA -1.886 54.154 56.100 -0.100 0.000 1.170 31 R CB 1.107 31.367 30.300 -0.066 0.000 1.189 31 R HN -0.165 nan 8.270 nan 0.000 0.542 32 P HA -0.013 nan 4.420 nan 0.000 0.264 32 P C -0.685 176.589 177.300 -0.044 0.000 1.193 32 P CA 0.146 63.209 63.100 -0.062 0.000 0.763 32 P CB 0.502 32.160 31.700 -0.069 0.000 0.810 33 N N 1.784 120.464 118.700 -0.033 0.000 2.444 33 N HA 0.014 4.754 4.740 0.000 0.000 0.255 33 N C 0.260 175.756 175.510 -0.022 0.000 1.255 33 N CA -0.351 52.684 53.050 -0.025 0.000 0.933 33 N CB 0.582 39.057 38.487 -0.019 0.000 1.143 33 N HN 0.537 nan 8.380 nan 0.000 0.453 34 E N 1.308 121.497 120.200 -0.018 0.000 2.608 34 E HA -0.131 4.219 4.350 0.000 0.000 0.259 34 E C 0.164 176.755 176.600 -0.015 0.000 0.951 34 E CA 0.183 56.573 56.400 -0.016 0.000 0.945 34 E CB -0.004 29.688 29.700 -0.013 0.000 0.916 34 E HN 0.513 nan 8.360 nan 0.000 0.477 35 L N 2.196 123.410 121.223 -0.015 0.000 4.291 35 L HA -0.216 4.124 4.340 0.000 0.000 0.413 35 L C 0.825 177.687 176.870 -0.012 0.000 1.162 35 L CA 0.324 55.157 54.840 -0.012 0.000 0.961 35 L CB -2.055 39.998 42.059 -0.010 0.000 2.095 35 L HN 0.698 nan 8.230 nan 0.000 0.838 36 G N 0.639 109.430 108.800 -0.016 0.000 2.624 36 G HA2 0.467 4.427 3.960 0.000 0.000 0.292 36 G HA3 0.467 4.427 3.960 0.000 0.000 0.292 36 G C 0.757 175.652 174.900 -0.009 0.000 0.777 36 G CA 0.841 45.932 45.100 -0.015 0.000 1.883 36 G HN 0.890 nan 8.290 nan 0.000 0.505 37 G N 0.000 108.798 108.800 -0.003 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.102 45.100 0.003 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925