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 2wyj_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.301 176.300 0.001 0.000 0.893 -2 R CA 0.000 56.100 56.100 0.001 0.000 0.921 -2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 -1 K N 1.157 121.558 120.400 0.002 0.000 2.197 -1 K HA 0.963 5.283 4.320 -0.000 0.000 0.247 -1 K C 1.243 177.845 176.600 0.003 0.000 1.077 -1 K CA 0.034 56.323 56.287 0.003 0.000 0.882 -1 K CB 0.019 32.522 32.500 0.004 0.000 1.396 -1 K HN 1.579 nan 8.250 nan 0.000 0.482 0 L N -0.823 120.403 121.223 0.005 0.000 5.087 0 L HA -0.456 3.884 4.340 -0.000 0.000 0.053 0 L C 2.252 179.124 176.870 0.003 0.000 2.469 0 L CA 1.837 56.681 54.840 0.006 0.000 1.830 0 L CB -1.647 40.419 42.059 0.012 0.000 2.589 0 L HN 0.911 nan 8.230 nan 0.000 0.833 1 c N -0.525 118.077 118.600 0.004 0.000 2.409 1 c HA -0.115 4.455 4.570 -0.000 0.000 0.284 1 c C 2.737 176.823 174.090 -0.007 0.000 1.354 1 c CA 1.187 57.513 56.329 -0.006 0.000 1.787 1 c CB -1.195 41.309 42.510 -0.010 0.000 1.900 1 c HN 0.623 nan 8.230 nan 0.000 0.520 2 S N -0.168 115.530 115.700 -0.002 0.000 2.527 2 S HA 0.077 4.547 4.470 -0.000 0.000 0.222 2 S C 0.400 174.998 174.600 -0.004 0.000 0.985 2 S CA 0.159 58.357 58.200 -0.003 0.000 0.921 2 S CB -0.140 63.059 63.200 -0.000 0.000 0.772 2 S HN 0.517 nan 8.310 nan 0.000 0.529 3 L N 2.939 124.159 121.223 -0.004 0.000 2.270 3 L HA 0.383 4.723 4.340 -0.000 0.000 0.286 3 L C -0.323 176.542 176.870 -0.008 0.000 1.059 3 L CA -0.050 54.787 54.840 -0.005 0.000 0.839 3 L CB -0.203 41.854 42.059 -0.003 0.000 1.221 3 L HN -0.018 nan 8.230 nan 0.000 0.431 4 D N 3.674 124.068 120.400 -0.009 0.000 2.704 4 D HA -0.309 4.331 4.640 -0.000 0.000 0.232 4 D C 0.818 177.107 176.300 -0.017 0.000 1.183 4 D CA 1.396 55.388 54.000 -0.013 0.000 0.647 4 D CB -0.848 39.945 40.800 -0.012 0.000 1.013 4 D HN 0.914 nan 8.370 nan 0.000 0.415 5 N N -0.547 118.142 118.700 -0.018 0.000 2.681 5 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 5 N C 0.957 176.452 175.510 -0.024 0.000 1.133 5 N CA 2.419 55.454 53.050 -0.025 0.000 0.732 5 N CB -1.211 37.257 38.487 -0.032 0.000 1.107 5 N HN 1.132 nan 8.380 nan 0.000 0.559 6 G N -0.354 108.436 108.800 -0.016 0.000 2.179 6 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 6 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 6 G C 0.450 175.342 174.900 -0.014 0.000 1.010 6 G CA 1.025 46.118 45.100 -0.011 0.000 0.736 6 G HN 0.927 nan 8.290 nan 0.000 0.513 7 D N -3.030 117.358 120.400 -0.019 0.000 2.946 7 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 7 D C 0.947 177.229 176.300 -0.031 0.000 1.068 7 D CA 1.350 55.337 54.000 -0.021 0.000 1.011 7 D CB -1.736 39.055 40.800 -0.015 0.000 1.105 7 D HN 0.911 nan 8.370 nan 0.000 0.425 8 c N 0.526 119.104 118.600 -0.038 0.000 2.652 8 c HA 0.205 4.775 4.570 -0.000 0.000 0.412 8 c C 1.905 175.945 174.090 -0.082 0.000 1.294 8 c CA -0.662 55.633 56.329 -0.056 0.000 2.127 8 c CB 0.797 43.272 42.510 -0.058 0.000 2.691 8 c HN 0.223 nan 8.230 nan 0.000 0.615 9 D N -0.154 120.180 120.400 -0.111 0.000 2.144 9 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 9 D C 1.545 177.716 176.300 -0.214 0.000 0.978 9 D CA 1.484 55.396 54.000 -0.147 0.000 0.833 9 D CB 0.307 41.009 40.800 -0.164 0.000 0.961 9 D HN 0.723 nan 8.370 nan 0.000 0.470 10 Q N -1.419 118.212 119.800 -0.282 0.000 2.964 10 Q HA 0.225 4.565 4.340 -0.000 0.000 0.209 10 Q C -0.465 175.383 176.000 -0.253 0.000 1.114 10 Q CA -0.686 54.869 55.803 -0.413 0.000 0.368 10 Q CB 0.287 28.522 28.738 -0.838 0.000 5.277 10 Q HN -0.046 nan 8.270 nan 0.000 0.295 11 F N 1.359 121.233 119.950 -0.127 0.000 2.538 11 F HA 0.226 4.753 4.527 0.000 0.000 0.371 11 F C 0.164 175.825 175.800 -0.231 0.000 1.087 11 F CA -1.154 56.735 58.000 -0.186 0.000 1.250 11 F CB 0.330 39.244 39.000 -0.144 0.000 1.110 11 F HN 0.212 nan 8.300 nan 0.000 0.570 12 c N 5.822 124.341 118.600 -0.135 0.000 2.340 12 c HA 0.568 5.138 4.570 -0.000 0.000 0.323 12 c C -0.586 173.304 174.090 -0.333 0.000 1.260 12 c CA -0.364 55.869 56.329 -0.160 0.000 1.464 12 c CB -0.503 41.961 42.510 -0.077 0.000 2.156 12 c HN 0.780 nan 8.230 nan 0.000 0.476 13 H N 2.913 122.014 119.070 0.051 0.000 2.679 13 H HA 0.433 4.989 4.556 -0.000 0.000 0.367 13 H C -0.787 174.554 175.328 0.021 0.000 1.162 13 H CA -0.430 55.636 56.048 0.030 0.000 1.181 13 H CB 1.812 31.589 29.762 0.025 0.000 1.693 13 H HN 0.650 nan 8.280 nan 0.000 0.538 14 E N 1.869 122.157 120.200 0.146 0.000 2.113 14 E HA 0.293 4.643 4.350 -0.000 0.000 0.273 14 E C -0.695 175.945 176.600 0.067 0.000 0.924 14 E CA -0.425 56.023 56.400 0.080 0.000 0.764 14 E CB 1.661 31.392 29.700 0.052 0.000 1.104 14 E HN 0.467 nan 8.360 nan 0.000 0.406 15 E N 2.586 122.817 120.200 0.052 0.000 2.218 15 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 15 E C -0.807 175.806 176.600 0.022 0.000 0.879 15 E CA -0.512 55.907 56.400 0.031 0.000 0.762 15 E CB 1.506 31.222 29.700 0.026 0.000 1.166 15 E HN 0.399 nan 8.360 nan 0.000 0.415 16 Q N 2.136 121.945 119.800 0.015 0.000 2.487 16 Q HA -0.285 4.055 4.340 -0.000 0.000 0.279 16 Q C -0.221 175.787 176.000 0.013 0.000 1.228 16 Q CA 0.519 56.328 55.803 0.012 0.000 0.873 16 Q CB -1.375 27.369 28.738 0.010 0.000 1.260 16 Q HN 0.741 nan 8.270 nan 0.000 0.471 17 N N -0.741 117.968 118.700 0.016 0.000 2.747 17 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 17 N C -1.445 174.075 175.510 0.016 0.000 1.107 17 N CA 1.427 54.486 53.050 0.015 0.000 0.707 17 N CB -0.866 37.628 38.487 0.011 0.000 1.054 17 N HN 0.761 nan 8.380 nan 0.000 0.555 18 S N -2.483 113.229 115.700 0.021 0.000 2.546 18 S HA 0.595 5.065 4.470 -0.000 0.000 0.272 18 S C -0.195 174.424 174.600 0.031 0.000 1.140 18 S CA -0.676 57.537 58.200 0.022 0.000 0.920 18 S CB 1.891 65.102 63.200 0.018 0.000 1.083 18 S HN 0.118 nan 8.310 nan 0.000 0.476 19 V N 2.770 122.701 119.914 0.028 0.000 2.617 19 V HA 0.231 4.351 4.120 -0.000 0.000 0.304 19 V C -0.093 176.028 176.094 0.044 0.000 1.040 19 V CA 0.186 62.506 62.300 0.034 0.000 1.149 19 V CB 0.745 32.580 31.823 0.020 0.000 0.914 19 V HN 0.773 nan 8.190 nan 0.000 0.487 20 V N 4.796 124.752 119.914 0.069 0.000 2.531 20 V HA 0.392 4.512 4.120 -0.000 0.000 0.301 20 V C -0.134 176.019 176.094 0.099 0.000 1.034 20 V CA -0.603 61.747 62.300 0.084 0.000 0.865 20 V CB 1.673 33.559 31.823 0.105 0.000 0.995 20 V HN 0.986 nan 8.190 nan 0.000 0.424 21 c N 3.583 122.225 118.600 0.070 0.000 2.365 21 c HA 0.940 5.510 4.570 -0.000 0.000 0.349 21 c C 0.658 174.800 174.090 0.087 0.000 1.191 21 c CA -0.360 56.000 56.329 0.052 0.000 2.114 21 c CB 1.248 43.760 42.510 0.002 0.000 2.367 21 c HN 1.054 nan 8.230 nan 0.000 0.530 22 S N 0.135 115.894 115.700 0.099 0.000 2.671 22 S HA 0.829 5.299 4.470 -0.000 0.000 0.277 22 S C -1.227 173.333 174.600 -0.067 0.000 1.165 22 S CA -0.655 57.621 58.200 0.127 0.000 0.822 22 S CB 0.821 64.198 63.200 0.296 0.000 1.150 22 S HN 0.819 nan 8.310 nan 0.000 0.479 23 c N 0.975 119.538 118.600 -0.061 0.000 2.802 23 c HA 0.951 5.521 4.570 -0.000 0.000 0.307 23 c C 1.126 175.148 174.090 -0.113 0.000 1.222 23 c CA -0.507 55.615 56.329 -0.344 0.000 1.580 23 c CB 0.908 43.329 42.510 -0.149 0.000 2.119 23 c HN 1.242 nan 8.230 nan 0.000 0.479 24 A N 1.776 124.420 122.820 -0.293 0.000 2.433 24 A HA 0.381 4.701 4.320 -0.000 0.000 0.250 24 A C 0.343 178.083 177.584 0.261 0.000 1.113 24 A CA 0.066 52.217 52.037 0.191 0.000 0.794 24 A CB 0.116 19.199 19.000 0.138 0.000 1.067 24 A HN 0.904 nan 8.150 nan 0.000 0.510 25 R N -0.410 120.242 120.500 0.253 0.000 2.543 25 R HA 0.439 4.779 4.340 -0.000 0.000 0.277 25 R C 1.011 177.421 176.300 0.183 0.000 1.074 25 R CA 0.523 56.736 56.100 0.189 0.000 1.076 25 R CB 0.084 30.465 30.300 0.135 0.000 0.993 25 R HN 1.602 nan 8.270 nan 0.000 0.459 26 G N 0.786 109.644 108.800 0.096 0.000 2.176 26 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.232 26 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.232 26 G C -0.622 174.174 174.900 -0.173 0.000 0.986 26 G CA -0.289 44.786 45.100 -0.042 0.000 0.643 26 G HN 0.541 nan 8.290 nan 0.000 0.522 27 Y N 0.512 120.811 120.300 -0.002 0.000 2.524 27 Y HA 0.691 5.240 4.550 -0.000 0.000 0.344 27 Y C 0.567 176.459 175.900 -0.013 0.000 1.012 27 Y CA -0.454 57.634 58.100 -0.021 0.000 1.068 27 Y CB 2.205 40.633 38.460 -0.053 0.000 1.249 27 Y HN 0.056 nan 8.280 nan 0.000 0.468 28 T N 3.299 117.938 114.554 0.142 0.000 2.829 28 T HA 0.332 4.682 4.350 -0.000 0.000 0.280 28 T C -0.884 173.859 174.700 0.072 0.000 0.999 28 T CA -0.673 61.476 62.100 0.081 0.000 0.983 28 T CB 1.156 70.050 68.868 0.043 0.000 0.968 28 T HN 0.410 nan 8.240 nan 0.000 0.446 29 L N 3.758 125.011 121.223 0.050 0.000 2.513 29 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 29 L C 0.661 177.545 176.870 0.024 0.000 1.187 29 L CA 0.142 54.999 54.840 0.028 0.000 0.895 29 L CB -0.385 41.691 42.059 0.028 0.000 1.147 29 L HN 0.845 nan 8.230 nan 0.000 0.483 30 A N 3.903 126.732 122.820 0.016 0.000 2.327 30 A HA 0.155 4.475 4.320 -0.000 0.000 0.255 30 A C 1.092 178.681 177.584 0.010 0.000 1.099 30 A CA 0.027 52.072 52.037 0.012 0.000 0.801 30 A CB 0.013 19.017 19.000 0.007 0.000 1.062 30 A HN 0.879 nan 8.150 nan 0.000 0.496 31 D N 0.644 121.049 120.400 0.008 0.000 2.149 31 D HA -0.205 4.434 4.640 -0.000 0.000 0.194 31 D C 1.471 177.774 176.300 0.005 0.000 1.001 31 D CA 2.102 56.106 54.000 0.007 0.000 0.849 31 D CB -0.320 40.483 40.800 0.005 0.000 0.939 31 D HN 0.767 nan 8.370 nan 0.000 0.449 32 N N 0.220 118.922 118.700 0.003 0.000 2.585 32 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 32 N C 1.380 176.891 175.510 0.002 0.000 1.102 32 N CA 1.294 54.344 53.050 0.001 0.000 0.920 32 N CB -0.618 37.868 38.487 -0.002 0.000 0.963 32 N HN 0.214 nan 8.380 nan 0.000 0.447 33 G N -0.450 108.353 108.800 0.004 0.000 2.168 33 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.257 33 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.257 33 G C 0.735 175.636 174.900 0.001 0.000 0.997 33 G CA 0.976 46.080 45.100 0.007 0.000 0.708 33 G HN 0.565 nan 8.290 nan 0.000 0.520 34 K N -0.755 119.640 120.400 -0.009 0.000 2.485 34 K HA 0.547 4.867 4.320 -0.000 0.000 0.200 34 K C 1.400 177.976 176.600 -0.041 0.000 1.344 34 K CA 0.403 56.677 56.287 -0.022 0.000 0.948 34 K CB 0.535 33.023 32.500 -0.020 0.000 1.454 34 K HN 0.529 nan 8.250 nan 0.000 0.502 35 A N 1.285 124.086 122.820 -0.031 0.000 2.351 35 A HA 0.379 4.699 4.320 -0.000 0.000 0.257 35 A C -0.252 177.311 177.584 -0.034 0.000 1.087 35 A CA -0.279 51.736 52.037 -0.038 0.000 0.798 35 A CB 0.267 19.256 19.000 -0.018 0.000 1.033 35 A HN 0.380 nan 8.150 nan 0.000 0.488 36 c N 1.646 120.218 118.600 -0.047 0.000 2.351 36 c HA 0.631 5.201 4.570 -0.000 0.000 0.326 36 c C -0.035 174.146 174.090 0.151 0.000 1.272 36 c CA -0.335 55.993 56.329 -0.002 0.000 1.650 36 c CB -0.451 41.935 42.510 -0.207 0.000 2.257 36 c HN 0.656 nan 8.230 nan 0.000 0.505 37 I N 4.639 125.322 120.570 0.189 0.000 2.433 37 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 37 I C -2.361 173.809 176.117 0.089 0.000 1.001 37 I CA -1.980 59.403 61.300 0.139 0.000 1.119 37 I CB 1.764 39.794 38.000 0.050 0.000 1.289 37 I HN 0.315 nan 8.210 nan 0.000 0.438 38 P HA 0.056 nan 4.420 nan 0.000 0.271 38 P C 0.787 177.960 177.300 -0.212 0.000 1.220 38 P CA -0.168 62.699 63.100 -0.388 0.000 0.768 38 P CB 0.701 32.200 31.700 -0.333 0.000 0.848 39 T N 0.248 114.674 114.554 -0.213 0.000 2.896 39 T HA 0.157 4.507 4.350 -0.000 0.000 0.263 39 T C 0.954 175.588 174.700 -0.109 0.000 1.050 39 T CA 0.838 62.869 62.100 -0.115 0.000 1.140 39 T CB -0.473 68.346 68.868 -0.081 0.000 0.877 39 T HN 0.441 nan 8.240 nan 0.000 0.457 40 G N 1.044 109.761 108.800 -0.139 0.000 3.140 40 G HA2 0.577 4.537 3.960 -0.000 0.000 0.271 40 G HA3 0.577 4.537 3.960 -0.000 0.000 0.271 40 G C -2.099 172.710 174.900 -0.151 0.000 1.370 40 G CA -1.128 43.906 45.100 -0.110 0.000 1.014 40 G HN 0.028 nan 8.290 nan 0.000 0.541 41 P HA 0.110 nan 4.420 nan 0.000 0.241 41 P C -0.801 176.087 177.300 -0.686 0.000 1.191 41 P CA 0.696 63.577 63.100 -0.365 0.000 0.771 41 P CB 0.183 31.654 31.700 -0.382 0.000 0.929 42 Y N 0.865 121.130 120.300 -0.058 0.000 2.477 42 Y HA 0.330 4.880 4.550 0.000 0.000 0.340 42 Y C -2.212 173.648 175.900 -0.068 0.000 0.987 42 Y CA -2.966 55.106 58.100 -0.046 0.000 1.127 42 Y CB 0.281 38.724 38.460 -0.027 0.000 1.139 42 Y HN -0.011 nan 8.280 nan 0.000 0.637 43 P HA 0.108 nan 4.420 nan 0.000 0.272 43 P C 0.316 177.636 177.300 0.034 0.000 1.223 43 P CA -0.206 62.803 63.100 -0.151 0.000 0.784 43 P CB 1.058 32.484 31.700 -0.457 0.000 0.923 44 C N -0.564 118.797 119.300 0.102 0.000 2.703 44 C HA 0.566 5.026 4.460 -0.000 0.000 0.411 44 C C 1.691 176.809 174.990 0.214 0.000 1.290 44 C CA 0.571 59.690 59.018 0.168 0.000 2.054 44 C CB -0.976 26.870 27.740 0.178 0.000 2.732 44 C HN 0.996 nan 8.230 nan 0.000 0.650 45 G N 1.726 110.610 108.800 0.139 0.000 2.168 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.263 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.263 45 G C -0.102 174.859 174.900 0.101 0.000 0.977 45 G CA 0.523 45.688 45.100 0.108 0.000 0.659 45 G HN 0.864 nan 8.290 nan 0.000 0.533 46 K N 1.009 121.480 120.400 0.118 0.000 2.213 46 K HA 0.387 4.707 4.320 -0.000 0.000 0.270 46 K C 0.761 177.410 176.600 0.082 0.000 1.002 46 K CA -0.431 55.913 56.287 0.096 0.000 0.868 46 K CB 1.230 33.788 32.500 0.097 0.000 1.093 46 K HN 0.539 nan 8.250 nan 0.000 0.454 47 Q N 0.653 120.491 119.800 0.062 0.000 2.395 47 Q HA 0.028 4.368 4.340 -0.000 0.000 0.271 47 Q C 0.192 176.234 176.000 0.069 0.000 1.026 47 Q CA 0.464 56.301 55.803 0.057 0.000 0.900 47 Q CB 0.337 29.099 28.738 0.040 0.000 1.266 47 Q HN 0.536 nan 8.270 nan 0.000 0.430 48 T N 0.538 115.141 114.554 0.082 0.000 3.471 48 T HA 0.479 4.829 4.350 -0.000 0.000 0.355 48 T C 0.025 174.769 174.700 0.074 0.000 1.775 48 T CA -0.488 61.678 62.100 0.110 0.000 1.305 48 T CB -0.406 68.571 68.868 0.182 0.000 1.171 48 T HN 0.290 nan 8.240 nan 0.000 0.776 49 L N 0.000 121.252 121.223 0.049 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.860 54.840 0.034 0.000 0.813 49 L CB 0.000 42.073 42.059 0.024 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502