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 2nlc_1_D DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSAGG QcLYSAcPIF TKIQGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.021 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.842 40.800 0.070 0.000 0.688 2 H N -0.596 118.440 119.070 -0.057 0.000 2.319 2 H HA -0.219 4.337 4.556 0.001 0.000 0.297 2 H C 1.338 176.676 175.328 0.015 0.000 1.097 2 H CA 2.314 58.316 56.048 -0.077 0.000 1.285 2 H CB -0.119 29.655 29.762 0.021 0.000 1.368 2 H HN 0.503 nan 8.280 nan 0.000 0.495 3 Y N 1.642 121.933 120.300 -0.016 0.000 2.145 3 Y HA -0.225 4.326 4.550 0.002 0.000 0.286 3 Y C 2.843 178.677 175.900 -0.110 0.000 1.145 3 Y CA 1.968 60.030 58.100 -0.063 0.000 1.148 3 Y CB -0.496 37.984 38.460 0.034 0.000 0.981 3 Y HN 0.243 nan 8.280 nan 0.000 0.507 4 N N -0.041 118.769 118.700 0.183 0.000 2.120 4 N HA -0.246 4.495 4.740 0.001 0.000 0.188 4 N C 2.148 177.618 175.510 -0.067 0.000 1.024 4 N CA 1.414 54.515 53.050 0.085 0.000 0.852 4 N CB -0.717 37.823 38.487 0.087 0.000 1.003 4 N HN 0.544 nan 8.380 nan 0.000 0.424 5 c N 0.400 118.932 118.600 -0.114 0.000 2.413 5 c HA -0.055 4.516 4.570 0.001 0.000 0.278 5 c C 2.862 176.832 174.090 -0.199 0.000 1.224 5 c CA 0.956 57.194 56.329 -0.153 0.000 1.732 5 c CB -1.109 41.293 42.510 -0.181 0.000 2.050 5 c HN 0.308 nan 8.230 nan 0.000 0.463 6 V N 0.768 120.496 119.914 -0.310 0.000 2.358 6 V HA -0.146 3.974 4.120 0.001 0.000 0.246 6 V C 2.660 178.594 176.094 -0.266 0.000 1.047 6 V CA 2.376 64.490 62.300 -0.309 0.000 1.035 6 V CB -0.927 30.629 31.823 -0.445 0.000 0.658 6 V HN 0.629 nan 8.190 nan 0.000 0.452 7 S N 0.339 115.840 115.700 -0.332 0.000 2.419 7 S HA -0.158 4.313 4.470 0.001 0.000 0.235 7 S C 1.907 176.415 174.600 -0.154 0.000 1.019 7 S CA 1.415 59.446 58.200 -0.283 0.000 0.982 7 S CB -0.346 62.652 63.200 -0.337 0.000 0.789 7 S HN 0.670 nan 8.310 nan 0.000 0.490 8 A N -0.123 122.622 122.820 -0.125 0.000 2.275 8 A HA 0.528 4.849 4.320 0.001 0.000 0.212 8 A C 1.492 179.031 177.584 -0.074 0.000 1.201 8 A CA 0.659 52.649 52.037 -0.079 0.000 0.843 8 A CB -0.503 18.461 19.000 -0.061 0.000 0.873 8 A HN 0.839 nan 8.150 nan 0.000 0.492 9 G N -1.692 107.053 108.800 -0.093 0.000 2.132 9 G HA2 -0.008 3.952 3.960 0.001 0.000 0.234 9 G HA3 -0.008 3.952 3.960 0.001 0.000 0.234 9 G C 0.623 175.482 174.900 -0.068 0.000 0.989 9 G CA 0.253 45.308 45.100 -0.074 0.000 0.676 9 G HN 1.303 nan 8.290 nan 0.000 0.522 10 G N -1.173 107.574 108.800 -0.088 0.000 2.522 10 G HA2 0.630 4.591 3.960 0.001 0.000 0.304 10 G HA3 0.630 4.591 3.960 0.001 0.000 0.304 10 G C -0.213 174.633 174.900 -0.091 0.000 1.210 10 G CA -0.426 44.626 45.100 -0.081 0.000 0.960 10 G HN 0.434 nan 8.290 nan 0.000 0.497 11 Q N -1.416 118.340 119.800 -0.073 0.000 2.345 11 Q HA 0.383 4.724 4.340 0.001 0.000 0.268 11 Q C -1.201 174.742 176.000 -0.095 0.000 1.054 11 Q CA -0.647 55.119 55.803 -0.063 0.000 0.835 11 Q CB 2.588 31.312 28.738 -0.023 0.000 1.339 11 Q HN 0.462 nan 8.270 nan 0.000 0.447 12 c N 3.302 121.841 118.600 -0.101 0.000 2.303 12 c HA 0.550 5.121 4.570 0.001 0.000 0.341 12 c C -0.255 173.758 174.090 -0.129 0.000 1.244 12 c CA -0.465 55.729 56.329 -0.225 0.000 1.765 12 c CB -1.154 41.088 42.510 -0.447 0.000 2.379 12 c HN 0.554 nan 8.230 nan 0.000 0.530 13 L N 2.805 123.931 121.223 -0.161 0.000 2.401 13 L HA 0.375 4.715 4.340 0.001 0.000 0.266 13 L C -0.197 176.604 176.870 -0.114 0.000 0.991 13 L CA -0.553 54.248 54.840 -0.065 0.000 0.818 13 L CB 1.658 43.713 42.059 -0.007 0.000 1.321 13 L HN 0.626 nan 8.230 nan 0.000 0.413 14 Y N -0.222 120.127 120.300 0.082 0.000 2.482 14 Y HA 0.028 4.578 4.550 0.001 0.000 0.270 14 Y C 1.551 177.476 175.900 0.041 0.000 1.152 14 Y CA 0.001 58.143 58.100 0.070 0.000 1.292 14 Y CB 0.673 39.180 38.460 0.079 0.000 1.070 14 Y HN 0.693 nan 8.280 nan 0.000 0.528 15 S N -0.333 115.461 115.700 0.157 0.000 2.721 15 S HA 0.786 5.257 4.470 0.001 0.000 0.296 15 S C 0.194 174.824 174.600 0.049 0.000 1.093 15 S CA -0.738 57.518 58.200 0.093 0.000 0.959 15 S CB 0.712 63.958 63.200 0.076 0.000 1.301 15 S HN 0.094 nan 8.310 nan 0.000 0.550 16 A N -0.297 122.541 122.820 0.030 0.000 2.386 16 A HA 0.444 4.765 4.320 0.001 0.000 0.246 16 A C 0.465 178.051 177.584 0.003 0.000 1.089 16 A CA -0.454 51.589 52.037 0.011 0.000 0.790 16 A CB -0.841 18.160 19.000 0.002 0.000 1.042 16 A HN 0.903 nan 8.150 nan 0.000 0.497 17 c N 2.353 120.948 118.600 -0.008 0.000 2.652 17 c HA 0.445 5.016 4.570 0.001 0.000 0.412 17 c C -1.253 172.823 174.090 -0.022 0.000 1.294 17 c CA -0.581 55.740 56.329 -0.013 0.000 2.127 17 c CB -0.431 42.070 42.510 -0.015 0.000 2.691 17 c HN 0.776 nan 8.230 nan 0.000 0.615 18 P HA 0.183 nan 4.420 nan 0.000 0.273 18 P C -0.239 177.021 177.300 -0.067 0.000 1.250 18 P CA -0.385 62.696 63.100 -0.033 0.000 0.793 18 P CB 0.429 32.124 31.700 -0.008 0.000 1.011 19 I N 0.571 121.058 120.570 -0.138 0.000 2.815 19 I HA -0.027 4.143 4.170 0.001 0.000 0.291 19 I C 0.717 176.707 176.117 -0.211 0.000 1.209 19 I CA 0.328 61.427 61.300 -0.334 0.000 1.431 19 I CB -1.235 36.425 38.000 -0.567 0.000 1.351 19 I HN 0.454 nan 8.210 nan 0.000 0.585 20 F N 1.956 121.902 119.950 -0.006 0.000 2.884 20 F HA -0.275 4.252 4.527 0.000 0.000 0.294 20 F C 0.586 176.379 175.800 -0.011 0.000 0.723 20 F CA 0.618 58.613 58.000 -0.008 0.000 1.294 20 F CB -2.234 36.761 39.000 -0.008 0.000 1.551 20 F HN 0.698 nan 8.300 nan 0.000 0.363 21 T N -1.448 113.164 114.554 0.097 0.000 2.906 21 T HA 0.778 5.129 4.350 0.001 0.000 0.295 21 T C -0.698 174.015 174.700 0.021 0.000 1.075 21 T CA -0.557 61.575 62.100 0.053 0.000 1.005 21 T CB 3.362 72.248 68.868 0.031 0.000 1.136 21 T HN 0.386 nan 8.240 nan 0.000 0.498 22 K N 1.030 121.437 120.400 0.011 0.000 2.512 22 K HA 0.656 4.976 4.320 0.001 0.000 0.263 22 K C -0.999 175.595 176.600 -0.010 0.000 0.966 22 K CA -1.207 55.081 56.287 0.001 0.000 0.851 22 K CB 1.634 34.138 32.500 0.007 0.000 1.395 22 K HN 0.592 nan 8.250 nan 0.000 0.440 23 I N 2.091 122.653 120.570 -0.013 0.000 2.668 23 I HA -0.060 4.110 4.170 0.001 0.000 0.285 23 I C -0.212 175.892 176.117 -0.020 0.000 1.168 23 I CA 0.569 61.856 61.300 -0.021 0.000 1.424 23 I CB 0.319 38.309 38.000 -0.017 0.000 1.377 23 I HN 0.492 nan 8.210 nan 0.000 0.560 24 Q N 5.703 125.485 119.800 -0.029 0.000 3.412 24 Q HA 0.443 4.783 4.340 0.001 0.000 0.219 24 Q C -0.032 175.946 176.000 -0.036 0.000 0.913 24 Q CA -0.456 55.331 55.803 -0.027 0.000 0.722 24 Q CB 1.776 30.500 28.738 -0.023 0.000 1.385 24 Q HN 0.993 nan 8.270 nan 0.000 0.461 25 G N 1.183 109.963 108.800 -0.033 0.000 2.698 25 G HA2 -0.190 3.771 3.960 0.001 0.000 0.225 25 G HA3 -0.190 3.771 3.960 0.001 0.000 0.225 25 G C -0.276 174.590 174.900 -0.058 0.000 1.345 25 G CA -0.358 44.719 45.100 -0.038 0.000 0.871 25 G HN 0.672 nan 8.290 nan 0.000 0.540 26 T N -3.155 111.358 114.554 -0.068 0.000 2.887 26 T HA 0.784 5.135 4.350 0.001 0.000 0.292 26 T C -0.118 174.495 174.700 -0.146 0.000 1.087 26 T CA 0.030 62.072 62.100 -0.097 0.000 1.009 26 T CB 1.924 70.759 68.868 -0.055 0.000 1.203 26 T HN 1.742 nan 8.240 nan 0.000 0.518 27 c N -0.157 118.299 118.600 -0.241 0.000 3.154 27 c HA 0.713 5.284 4.570 0.001 0.000 0.312 27 c C -1.032 172.906 174.090 -0.252 0.000 1.349 27 c CA -0.866 55.240 56.329 -0.371 0.000 1.518 27 c CB -0.106 41.907 42.510 -0.828 0.000 1.934 27 c HN 1.116 nan 8.230 nan 0.000 0.462 28 Y N 0.706 121.013 120.300 0.011 0.000 3.038 28 Y HA -0.206 4.345 4.550 0.001 0.000 0.176 28 Y C 0.890 176.815 175.900 0.041 0.000 1.628 28 Y CA -0.008 58.103 58.100 0.018 0.000 1.020 28 Y CB -1.071 37.395 38.460 0.010 0.000 1.423 28 Y HN 0.863 nan 8.280 nan 0.000 0.418 29 R N -1.183 119.417 120.500 0.167 0.000 3.516 29 R HA -0.241 4.100 4.340 0.001 0.000 0.271 29 R C 1.151 177.504 176.300 0.089 0.000 1.098 29 R CA 1.594 57.759 56.100 0.109 0.000 0.732 29 R CB -2.147 28.217 30.300 0.105 0.000 1.152 29 R HN 1.662 nan 8.270 nan 0.000 0.455 30 G N -1.002 107.836 108.800 0.063 0.000 2.184 30 G HA2 -0.423 3.537 3.960 0.001 0.000 0.264 30 G HA3 -0.423 3.537 3.960 0.001 0.000 0.264 30 G C 0.973 175.907 174.900 0.056 0.000 0.975 30 G CA 0.853 45.975 45.100 0.038 0.000 0.642 30 G HN 0.486 nan 8.290 nan 0.000 0.536 31 K N 0.150 120.618 120.400 0.114 0.000 2.305 31 K HA 0.499 4.820 4.320 0.001 0.000 0.199 31 K C 1.397 178.101 176.600 0.173 0.000 1.047 31 K CA 0.893 57.302 56.287 0.203 0.000 0.976 31 K CB 0.288 32.992 32.500 0.340 0.000 0.765 31 K HN 0.629 nan 8.250 nan 0.000 0.474 32 A N 1.957 124.727 122.820 -0.083 0.000 2.350 32 A HA 0.405 4.726 4.320 0.001 0.000 0.318 32 A C -0.845 176.607 177.584 -0.220 0.000 1.132 32 A CA -0.862 50.956 52.037 -0.365 0.000 0.811 32 A CB 0.855 19.380 19.000 -0.791 0.000 1.313 32 A HN 0.106 nan 8.150 nan 0.000 0.454 33 K N -0.511 119.775 120.400 -0.191 0.000 2.110 33 K HA 0.537 4.857 4.320 0.001 0.000 0.263 33 K C -0.683 175.817 176.600 -0.165 0.000 0.975 33 K CA -0.432 55.776 56.287 -0.131 0.000 0.895 33 K CB 1.387 33.847 32.500 -0.068 0.000 1.060 33 K HN 0.513 nan 8.250 nan 0.000 0.448 34 c N 3.276 121.797 118.600 -0.132 0.000 2.265 34 c HA 0.408 4.979 4.570 0.001 0.000 0.332 34 c C -0.216 173.825 174.090 -0.081 0.000 1.248 34 c CA -0.468 55.786 56.329 -0.124 0.000 1.727 34 c CB -1.206 41.235 42.510 -0.114 0.000 2.348 34 c HN 0.785 nan 8.230 nan 0.000 0.519 35 c N 7.660 126.217 118.600 -0.072 0.000 2.264 35 c HA 0.715 5.286 4.570 0.001 0.000 0.324 35 c C 0.131 174.200 174.090 -0.035 0.000 1.267 35 c CA -0.431 55.872 56.329 -0.042 0.000 1.618 35 c CB -0.826 41.665 42.510 -0.031 0.000 2.278 35 c HN 0.986 nan 8.230 nan 0.000 0.499 36 K N 0.000 120.386 120.400 -0.023 0.000 2.780 36 K HA 0.000 4.321 4.320 0.001 0.000 0.191 36 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 36 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543