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 1a6b_1_B DATA FIRST_RESID 14 DATA SEQUENCE GERRRSQLDR DQCAYCKEKG HWAKDCPKKP RGPRGPRPQT 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 14 G C 0.000 174.903 174.900 0.005 0.000 0.946 14 G CA 0.000 45.103 45.100 0.005 0.000 0.502 15 E N 3.193 123.397 120.200 0.007 0.000 1.852 15 E HA 0.069 4.422 4.350 0.006 0.000 0.276 15 E C 0.412 177.016 176.600 0.007 0.000 1.163 15 E CA -0.825 55.579 56.400 0.007 0.000 1.117 15 E CB -0.517 29.189 29.700 0.009 0.000 1.124 15 E HN 0.406 8.771 8.360 0.008 0.000 0.458 16 R N 1.805 122.309 120.500 0.005 0.000 2.127 16 R HA -0.377 3.966 4.340 0.005 0.000 0.238 16 R C 0.893 177.196 176.300 0.004 0.000 1.134 16 R CA 2.816 58.918 56.100 0.004 0.000 0.975 16 R CB -0.090 30.212 30.300 0.003 0.000 0.865 16 R HN -0.261 7.971 8.270 0.005 0.040 0.447 17 R N -3.285 117.217 120.500 0.004 0.000 2.083 17 R HA -0.232 4.109 4.340 0.002 0.000 0.237 17 R C 1.380 177.682 176.300 0.004 0.000 1.137 17 R CA 1.971 58.073 56.100 0.003 0.000 0.951 17 R CB -0.200 30.102 30.300 0.003 0.000 0.851 17 R HN -0.042 8.211 8.270 0.004 0.019 0.434 18 R N 0.116 120.620 120.500 0.007 0.000 3.710 18 R HA -0.065 4.280 4.340 0.008 0.000 0.201 18 R C 0.045 176.351 176.300 0.010 0.000 1.641 18 R CA -0.502 55.604 56.100 0.009 0.000 1.390 18 R CB -1.362 28.946 30.300 0.013 0.000 1.341 18 R HN -0.495 7.688 8.270 0.007 0.091 0.728 19 S N 2.315 118.019 115.700 0.007 0.000 2.399 19 S HA -0.232 4.242 4.470 0.007 0.000 0.231 19 S C 0.138 174.744 174.600 0.010 0.000 1.022 19 S CA 1.442 59.646 58.200 0.007 0.000 0.983 19 S CB 0.438 63.640 63.200 0.004 0.000 0.803 19 S HN 0.064 8.325 8.310 0.005 0.052 0.480 20 Q N -2.699 117.107 119.800 0.011 0.000 2.831 20 Q HA 0.114 4.582 4.340 0.021 -0.116 0.322 20 Q C -1.253 174.759 176.000 0.021 0.000 0.923 20 Q CA -1.423 54.390 55.803 0.016 0.000 0.767 20 Q CB 2.116 30.860 28.738 0.010 0.000 1.469 20 Q HN -1.035 7.217 8.270 0.009 0.023 0.496 21 L N -0.545 120.695 121.223 0.028 0.000 3.533 21 L HA -0.315 4.049 4.340 0.039 0.000 0.477 21 L C -0.989 175.909 176.870 0.046 0.000 1.306 21 L CA 0.556 55.414 54.840 0.030 0.000 0.850 21 L CB -1.137 40.925 42.059 0.005 0.000 1.654 21 L HN 0.429 8.677 8.230 0.030 0.001 0.863 22 D N -0.790 119.653 120.400 0.072 0.000 2.425 22 D HA -0.015 4.668 4.640 0.072 0.000 0.274 22 D C 0.569 176.967 176.300 0.164 0.000 1.242 22 D CA -0.656 53.400 54.000 0.093 0.000 1.060 22 D CB 1.447 42.296 40.800 0.081 0.000 1.112 22 D HN -0.444 8.269 8.370 0.073 -0.299 0.561 23 R N -1.577 119.041 120.500 0.197 0.000 2.140 23 R HA -0.029 4.595 4.340 0.473 0.000 0.213 23 R C 1.139 177.671 176.300 0.387 0.000 1.059 23 R CA 2.569 58.878 56.100 0.348 0.000 1.000 23 R CB 0.195 30.645 30.300 0.251 0.000 0.910 23 R HN 0.289 8.642 8.270 0.138 0.000 0.455 24 D N -1.004 119.500 120.400 0.173 0.000 2.103 24 D HA -0.310 4.288 4.640 -0.070 0.000 0.190 24 D C -0.105 176.280 176.300 0.142 0.000 0.997 24 D CA 3.076 57.110 54.000 0.057 0.000 0.833 24 D CB -0.272 40.546 40.800 0.030 0.000 0.961 24 D HN 0.171 8.619 8.370 0.130 0.000 0.447 25 Q N -3.860 116.081 119.800 0.235 0.000 2.256 25 Q HA -0.090 4.348 4.340 0.163 0.000 0.232 25 Q C -0.154 176.068 176.000 0.370 0.000 0.965 25 Q CA -1.232 54.706 55.803 0.225 0.000 0.908 25 Q CB 1.567 30.370 28.738 0.109 0.000 1.209 25 Q HN -0.629 7.756 8.270 0.192 0.000 0.489 26 C N -0.303 119.148 119.300 0.251 0.000 2.634 26 C HA -0.111 4.454 4.460 0.175 0.000 0.418 26 C C 0.414 175.448 174.990 0.073 0.000 1.373 26 C CA 0.816 59.939 59.018 0.175 0.000 1.756 26 C CB 0.078 27.906 27.740 0.147 0.000 2.589 26 C HN 0.516 8.825 8.230 0.132 0.000 0.602 27 A N 7.674 130.470 122.820 -0.040 0.000 1.930 27 A HA -0.289 4.015 4.320 -0.026 0.000 0.217 27 A C 0.683 178.292 177.584 0.041 0.000 1.175 27 A CA 2.733 54.748 52.037 -0.036 0.000 0.627 27 A CB -0.119 18.801 19.000 -0.134 0.000 0.815 27 A HN 0.399 8.432 8.150 -0.195 0.000 0.443 28 Y N -2.095 118.186 120.300 -0.032 0.000 2.153 28 Y HA -0.339 4.196 4.550 -0.024 0.000 0.289 28 Y C 0.413 176.326 175.900 0.020 0.000 1.119 28 Y CA 4.298 62.394 58.100 -0.006 0.000 1.116 28 Y CB 1.215 39.680 38.460 0.009 0.000 1.004 28 Y HN -0.587 7.797 8.280 0.220 0.028 0.501 29 C N -7.424 112.035 119.300 0.266 0.000 3.919 29 C HA 0.193 4.715 4.460 0.105 0.000 0.422 29 C C -1.504 173.554 174.990 0.113 0.000 1.533 29 C CA -0.885 58.248 59.018 0.192 0.000 2.014 29 C CB 2.198 30.119 27.740 0.302 0.000 2.967 29 C HN -0.740 7.686 8.230 0.327 0.000 0.692 30 K N -2.443 118.013 120.400 0.095 0.000 3.419 30 K HA -0.347 4.119 4.320 0.034 -0.126 0.272 30 K C -1.587 175.013 176.600 -0.001 0.000 0.973 30 K CA 0.910 57.219 56.287 0.038 0.000 0.749 30 K CB -3.107 29.415 32.500 0.036 0.000 1.403 30 K HN 0.023 8.274 8.250 0.136 0.081 0.456 31 E N 0.186 120.344 120.200 -0.071 0.000 2.263 31 E HA 0.130 4.460 4.350 -0.034 0.000 0.264 31 E C 0.342 176.805 176.600 -0.228 0.000 0.923 31 E CA -1.504 54.841 56.400 -0.091 0.000 0.802 31 E CB 2.897 32.608 29.700 0.020 0.000 1.228 31 E HN -0.361 7.920 8.360 -0.132 0.000 0.417 32 K N 1.514 121.846 120.400 -0.114 0.000 1.858 32 K HA -0.307 3.986 4.320 -0.045 0.000 0.111 32 K C -0.637 175.894 176.600 -0.114 0.000 1.078 32 K CA 1.688 57.923 56.287 -0.087 0.000 0.417 32 K CB -1.351 31.133 32.500 -0.027 0.000 0.587 32 K HN 0.458 8.678 8.250 -0.050 0.000 0.950 33 G N 1.055 109.790 108.800 -0.109 0.000 4.008 33 G HA2 0.206 4.127 3.960 -0.066 0.000 0.278 33 G HA3 0.206 4.148 3.960 -0.030 0.000 0.278 33 G C -0.381 174.515 174.900 -0.006 0.000 1.021 33 G CA -0.700 44.364 45.100 -0.059 0.000 0.833 33 G HN 0.236 8.476 8.290 -0.082 0.000 0.454 34 H N -1.452 117.666 119.070 0.079 0.000 2.294 34 H HA 0.011 4.623 4.556 0.093 0.000 0.318 34 H C -2.188 173.289 175.328 0.249 0.000 1.644 34 H CA -0.919 55.200 56.048 0.118 0.000 1.466 34 H CB 1.241 31.057 29.762 0.090 0.000 1.735 34 H HN -0.594 7.469 8.280 -0.362 0.000 0.676 35 W N -3.953 117.539 121.300 0.319 0.000 3.038 35 W HA 0.137 4.881 4.660 0.140 0.000 0.347 35 W C 0.611 177.262 176.519 0.219 0.000 1.219 35 W CA -1.090 56.374 57.345 0.197 0.000 1.142 35 W CB 2.773 32.289 29.460 0.094 0.000 1.484 35 W HN -0.180 8.374 8.180 0.624 0.000 0.586 36 A N 2.036 124.812 122.820 -0.074 0.000 2.125 36 A HA -0.326 3.990 4.320 -0.008 0.000 0.219 36 A C 1.377 178.895 177.584 -0.110 0.000 1.156 36 A CA 2.638 54.602 52.037 -0.122 0.000 0.671 36 A CB -0.438 18.425 19.000 -0.229 0.000 0.794 36 A HN 0.529 8.357 8.150 -0.537 0.000 0.459 37 K N -3.580 116.798 120.400 -0.037 0.000 2.147 37 K HA -0.220 4.089 4.320 -0.018 0.000 0.205 37 K C 0.441 177.064 176.600 0.038 0.000 1.049 37 K CA 2.206 58.522 56.287 0.048 0.000 0.936 37 K CB -0.334 32.305 32.500 0.231 0.000 0.722 37 K HN 0.050 8.265 8.250 0.007 0.040 0.446 38 D N -5.464 114.976 120.400 0.066 0.000 2.535 38 D HA 0.094 4.714 4.640 -0.034 0.000 0.229 38 D C -0.704 175.476 176.300 -0.200 0.000 1.238 38 D CA -0.888 53.107 54.000 -0.008 0.000 0.824 38 D CB 1.247 42.102 40.800 0.091 0.000 1.045 38 D HN -0.502 7.808 8.370 0.163 0.158 0.500 39 C N 1.391 120.540 119.300 -0.250 0.000 2.629 39 C HA 0.332 4.170 4.460 -1.037 0.000 0.410 39 C C -0.439 174.284 174.990 -0.446 0.000 1.339 39 C CA -3.112 55.613 59.018 -0.489 0.000 1.810 39 C CB 0.276 27.845 27.740 -0.286 0.000 2.549 39 C HN -0.502 7.639 8.230 -0.149 0.000 0.589 40 P HA -0.017 4.276 4.420 -0.213 0.000 0.227 40 P C -0.010 177.182 177.300 -0.180 0.000 1.161 40 P CA 1.183 64.130 63.100 -0.255 0.000 0.788 40 P CB 0.424 32.007 31.700 -0.196 0.000 0.822 41 K N -2.749 117.548 120.400 -0.171 0.000 2.031 41 K HA -0.106 4.206 4.320 -0.013 0.000 0.205 41 K C 0.759 177.233 176.600 -0.210 0.000 1.049 41 K CA 0.104 56.349 56.287 -0.070 0.000 0.939 41 K CB -0.225 32.351 32.500 0.127 0.000 0.717 41 K HN -0.533 7.548 8.250 -0.212 0.042 0.438 42 K N 2.152 122.162 120.400 -0.650 0.000 2.451 42 K HA 0.017 3.866 4.320 -0.785 0.000 0.280 42 K C -1.297 175.106 176.600 -0.329 0.000 1.020 42 K CA -1.151 54.656 56.287 -0.801 0.000 1.008 42 K CB 0.145 31.960 32.500 -1.141 0.000 0.917 42 K HN -0.535 7.296 8.250 -0.698 0.000 0.478 43 P HA 0.141 4.502 4.420 -0.097 0.000 0.237 43 P C -1.049 176.190 177.300 -0.102 0.000 1.788 43 P CA -0.189 62.848 63.100 -0.104 0.000 1.061 43 P CB -1.090 30.581 31.700 -0.048 0.000 1.967 44 R N 3.092 123.517 120.500 -0.125 0.000 4.496 44 R HA 0.033 4.324 4.340 -0.081 0.000 0.211 44 R C 0.083 176.342 176.300 -0.069 0.000 1.738 44 R CA -0.586 55.457 56.100 -0.096 0.000 1.528 44 R CB -1.681 28.551 30.300 -0.114 0.000 1.414 44 R HN 0.046 8.172 8.270 -0.156 0.051 0.812 45 G N 1.593 110.361 108.800 -0.054 0.000 2.361 45 G HA2 0.083 4.019 3.960 -0.041 0.000 0.260 45 G HA3 0.083 4.023 3.960 -0.034 0.000 0.260 45 G C -1.269 173.613 174.900 -0.031 0.000 1.261 45 G CA -1.894 43.183 45.100 -0.039 0.000 0.897 45 G HN -0.491 7.696 8.290 -0.053 0.071 0.499 46 P HA 0.124 4.532 4.420 -0.021 0.000 0.230 46 P C -1.449 175.842 177.300 -0.016 0.000 1.791 46 P CA -0.469 62.618 63.100 -0.021 0.000 1.020 46 P CB -1.352 30.337 31.700 -0.019 0.000 1.977 47 R N 0.118 120.609 120.500 -0.016 0.000 2.451 47 R HA 0.117 4.451 4.340 -0.010 0.000 0.320 47 R C 0.018 176.311 176.300 -0.011 0.000 0.731 47 R CA -0.304 55.789 56.100 -0.012 0.000 0.978 47 R CB -0.001 30.292 30.300 -0.012 0.000 1.654 47 R HN -0.154 8.041 8.270 -0.018 0.065 0.520 48 G N 2.858 111.651 108.800 -0.013 0.000 2.540 48 G HA2 -0.170 3.783 3.960 -0.012 0.000 0.260 48 G HA3 -0.170 3.784 3.960 -0.009 0.000 0.260 48 G C -1.185 173.708 174.900 -0.012 0.000 0.993 48 G CA -0.575 44.518 45.100 -0.011 0.000 1.327 48 G HN -0.012 8.270 8.290 -0.014 0.000 0.485 49 P HA 0.135 4.546 4.420 -0.014 0.000 0.214 49 P C -1.333 175.960 177.300 -0.012 0.000 1.807 49 P CA -1.170 61.920 63.100 -0.016 0.000 0.921 49 P CB -0.834 30.851 31.700 -0.026 0.000 1.835 50 R N 0.896 121.390 120.500 -0.009 0.000 2.679 50 R HA 0.157 4.494 4.340 -0.006 0.000 0.269 50 R C -0.709 175.590 176.300 -0.003 0.000 1.076 50 R CA -2.319 53.778 56.100 -0.006 0.000 1.160 50 R CB -1.220 29.077 30.300 -0.005 0.000 1.054 50 R HN -0.471 7.712 8.270 -0.008 0.081 0.507 51 P HA 0.048 4.470 4.420 0.003 0.000 0.241 51 P C -1.557 175.743 177.300 0.001 0.000 1.760 51 P CA 0.570 63.671 63.100 0.002 0.000 1.081 51 P CB -1.816 29.886 31.700 0.004 0.000 1.975 52 Q N 0.029 119.829 119.800 -0.000 0.000 2.013 52 Q HA -0.010 4.330 4.340 -0.000 0.000 0.158 52 Q C -1.225 174.774 176.000 -0.001 0.000 0.689 52 Q CA 0.397 56.199 55.803 -0.001 0.000 0.835 52 Q CB 1.825 30.562 28.738 -0.001 0.000 1.165 52 Q HN 0.557 8.783 8.270 -0.000 0.044 0.343 53 T N 0.000 114.553 114.554 -0.002 0.000 3.816 53 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 53 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 53 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 53 T HN 0.000 8.238 8.240 -0.003 0.000 0.658