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 1rju_1_V DATA FIRST_RESID 1 DATA SEQUENCE HECQCQCGSC KNNEQCQKSC SCPTGCNSDD KCPCGN 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 E N 0.743 121.051 120.200 0.180 0.000 2.452 2 E HA 0.132 4.486 4.350 0.005 0.000 0.261 2 E C -0.690 176.016 176.600 0.177 0.000 0.987 2 E CA -0.239 56.228 56.400 0.113 0.000 0.926 2 E CB 0.549 30.305 29.700 0.095 0.000 0.934 2 E HN 0.614 nan 8.360 nan 0.000 0.452 3 C N 4.981 124.318 119.300 0.062 0.000 2.325 3 C HA 0.232 4.695 4.460 0.005 0.000 0.347 3 C C 0.343 175.376 174.990 0.073 0.000 1.263 3 C CA -0.226 58.825 59.018 0.055 0.000 1.806 3 C CB -0.390 27.343 27.740 -0.010 0.000 2.405 3 C HN 0.842 nan 8.230 nan 0.000 0.537 4 Q N 3.532 123.392 119.800 0.099 0.000 2.110 4 Q HA 0.199 4.542 4.340 0.005 0.000 0.232 4 Q C 0.137 176.167 176.000 0.050 0.000 0.810 4 Q CA -0.408 55.431 55.803 0.061 0.000 1.083 4 Q CB 0.578 29.346 28.738 0.050 0.000 1.193 4 Q HN 0.814 nan 8.270 nan 0.000 0.471 5 C N 1.563 120.895 119.300 0.053 0.000 2.679 5 C HA -0.001 4.463 4.460 0.005 0.000 0.417 5 C C 1.508 176.512 174.990 0.023 0.000 1.302 5 C CA 0.283 59.324 59.018 0.038 0.000 1.973 5 C CB 0.287 28.046 27.740 0.032 0.000 2.715 5 C HN 0.557 nan 8.230 nan 0.000 0.628 6 Q N 0.263 120.074 119.800 0.019 0.000 2.171 6 Q HA 0.131 4.474 4.340 0.005 0.000 0.218 6 Q C 0.633 176.639 176.000 0.010 0.000 0.822 6 Q CA -0.259 55.551 55.803 0.013 0.000 0.987 6 Q CB 0.216 28.960 28.738 0.011 0.000 1.144 6 Q HN 0.968 nan 8.270 nan 0.000 0.494 7 C N -1.379 117.928 119.300 0.011 0.000 2.745 7 C HA 0.434 4.897 4.460 0.005 0.000 0.387 7 C C 2.125 177.118 174.990 0.005 0.000 1.312 7 C CA -0.166 58.857 59.018 0.008 0.000 2.204 7 C CB -0.009 27.736 27.740 0.009 0.000 2.686 7 C HN 0.541 nan 8.230 nan 0.000 0.705 8 G N 0.879 109.682 108.800 0.004 0.000 2.408 8 G HA2 -0.105 3.858 3.960 0.005 0.000 0.217 8 G HA3 -0.105 3.858 3.960 0.005 0.000 0.217 8 G C 1.616 176.516 174.900 0.001 0.000 1.150 8 G CA 0.985 46.087 45.100 0.002 0.000 0.776 8 G HN 0.795 nan 8.290 nan 0.000 0.542 9 S N -0.621 115.080 115.700 0.001 0.000 2.399 9 S HA -0.121 4.352 4.470 0.005 0.000 0.231 9 S C 2.155 176.753 174.600 -0.003 0.000 1.022 9 S CA 1.226 59.425 58.200 -0.002 0.000 0.983 9 S CB -0.211 62.988 63.200 -0.002 0.000 0.803 9 S HN 0.531 nan 8.310 nan 0.000 0.480 10 C N 0.462 119.761 119.300 -0.001 0.000 2.791 10 C HA 0.310 4.773 4.460 0.005 0.000 0.288 10 C C 1.038 176.027 174.990 -0.001 0.000 1.271 10 C CA -0.918 58.098 59.018 -0.004 0.000 1.726 10 C CB -0.625 27.114 27.740 -0.002 0.000 2.145 10 C HN 0.460 nan 8.230 nan 0.000 0.572 11 K N 2.393 122.795 120.400 0.002 0.000 2.416 11 K HA 0.022 4.345 4.320 0.005 0.000 0.283 11 K C 0.344 176.945 176.600 0.001 0.000 1.037 11 K CA 0.518 56.807 56.287 0.004 0.000 0.995 11 K CB 0.017 32.520 32.500 0.005 0.000 0.938 11 K HN 0.330 nan 8.250 nan 0.000 0.475 12 N N 1.710 120.411 118.700 0.002 0.000 2.681 12 N HA -0.278 4.466 4.740 0.005 0.000 0.250 12 N C -1.090 174.419 175.510 -0.002 0.000 1.133 12 N CA 0.909 53.959 53.050 0.000 0.000 0.732 12 N CB -1.297 37.190 38.487 0.001 0.000 1.107 12 N HN 0.680 nan 8.380 nan 0.000 0.559 13 N N 1.727 120.425 118.700 -0.004 0.000 2.415 13 N HA 0.045 4.788 4.740 0.005 0.000 0.246 13 N C 1.002 176.506 175.510 -0.009 0.000 1.078 13 N CA 0.035 53.081 53.050 -0.007 0.000 0.942 13 N CB 0.586 39.068 38.487 -0.009 0.000 1.140 13 N HN 0.061 nan 8.380 nan 0.000 0.501 14 E N 2.311 122.506 120.200 -0.008 0.000 2.265 14 E HA -0.211 4.142 4.350 0.005 0.000 0.196 14 E C 0.870 177.462 176.600 -0.013 0.000 0.996 14 E CA 0.888 57.282 56.400 -0.009 0.000 0.832 14 E CB 0.266 29.962 29.700 -0.007 0.000 0.756 14 E HN 0.655 nan 8.360 nan 0.000 0.491 15 Q N -0.227 119.564 119.800 -0.014 0.000 2.167 15 Q HA -0.108 4.236 4.340 0.005 0.000 0.202 15 Q C 1.972 177.957 176.000 -0.026 0.000 0.970 15 Q CA 1.447 57.239 55.803 -0.018 0.000 0.855 15 Q CB -0.015 28.713 28.738 -0.016 0.000 0.911 15 Q HN 0.466 nan 8.270 nan 0.000 0.438 16 C N -1.762 117.520 119.300 -0.031 0.000 3.243 16 C HA 0.376 4.839 4.460 0.005 0.000 0.286 16 C C 1.545 176.503 174.990 -0.054 0.000 1.373 16 C CA -0.787 58.202 59.018 -0.049 0.000 1.749 16 C CB 0.030 27.737 27.740 -0.055 0.000 2.313 16 C HN 0.190 nan 8.230 nan 0.000 0.644 17 Q N 2.164 121.944 119.800 -0.033 0.000 2.181 17 Q HA -0.056 4.287 4.340 0.005 0.000 0.205 17 Q C 1.216 177.200 176.000 -0.026 0.000 0.980 17 Q CA 1.381 57.170 55.803 -0.024 0.000 0.862 17 Q CB -0.083 28.648 28.738 -0.011 0.000 0.905 17 Q HN 0.758 nan 8.270 nan 0.000 0.429 18 K N -0.169 120.212 120.400 -0.032 0.000 2.676 18 K HA 0.158 4.481 4.320 0.005 0.000 0.205 18 K C 0.055 176.629 176.600 -0.044 0.000 1.084 18 K CA 0.167 56.438 56.287 -0.027 0.000 1.057 18 K CB 0.949 33.443 32.500 -0.010 0.000 0.791 18 K HN 0.054 nan 8.250 nan 0.000 0.484 19 S N -1.432 114.220 115.700 -0.080 0.000 2.968 19 S HA 0.066 4.539 4.470 0.005 0.000 0.243 19 S C -0.243 174.266 174.600 -0.152 0.000 0.799 19 S CA -0.746 57.401 58.200 -0.089 0.000 1.101 19 S CB -0.662 62.505 63.200 -0.055 0.000 1.313 19 S HN 0.228 nan 8.310 nan 0.000 0.521 20 C N 3.221 122.356 119.300 -0.274 0.000 2.435 20 C HA 0.738 5.202 4.460 0.005 0.000 0.375 20 C C 1.762 176.426 174.990 -0.543 0.000 1.281 20 C CA 0.417 59.205 59.018 -0.383 0.000 1.963 20 C CB 0.379 27.855 27.740 -0.440 0.000 2.490 20 C HN 0.776 nan 8.230 nan 0.000 0.557 21 S N 3.238 118.787 115.700 -0.252 0.000 2.554 21 S HA 0.179 4.652 4.470 0.005 0.000 0.226 21 S C 0.400 175.021 174.600 0.035 0.000 0.980 21 S CA -0.342 57.806 58.200 -0.087 0.000 0.939 21 S CB -0.703 62.476 63.200 -0.035 0.000 0.832 21 S HN 0.816 nan 8.310 nan 0.000 0.486 22 C N 4.487 123.812 119.300 0.042 0.000 2.657 22 C HA 0.456 4.919 4.460 0.005 0.000 0.404 22 C C -1.651 173.473 174.990 0.223 0.000 1.291 22 C CA -1.305 57.781 59.018 0.114 0.000 2.218 22 C CB 0.137 27.926 27.740 0.081 0.000 2.687 22 C HN 0.439 nan 8.230 nan 0.000 0.634 23 P HA 0.045 nan 4.420 nan 0.000 0.269 23 P C -0.147 177.187 177.300 0.057 0.000 1.215 23 P CA 0.259 63.401 63.100 0.069 0.000 0.780 23 P CB 0.213 31.933 31.700 0.035 0.000 0.898 24 T N 0.673 115.217 114.554 -0.016 0.000 2.932 24 T HA 0.336 4.689 4.350 0.005 0.000 0.312 24 T C 1.268 175.968 174.700 0.000 0.000 1.071 24 T CA 1.529 63.610 62.100 -0.032 0.000 1.128 24 T CB -0.934 67.883 68.868 -0.085 0.000 0.984 24 T HN 0.802 nan 8.240 nan 0.000 0.549 25 G N 2.544 111.350 108.800 0.009 0.000 2.176 25 G HA2 -0.244 3.719 3.960 0.005 0.000 0.252 25 G HA3 -0.244 3.719 3.960 0.005 0.000 0.252 25 G C 0.544 175.455 174.900 0.018 0.000 1.024 25 G CA 0.089 45.195 45.100 0.011 0.000 0.755 25 G HN 1.055 nan 8.290 nan 0.000 0.507 26 C N 1.300 120.619 119.300 0.031 0.000 2.311 26 C HA 0.552 5.016 4.460 0.005 0.000 0.357 26 C C 1.239 176.243 174.990 0.023 0.000 1.086 26 C CA -0.287 58.749 59.018 0.029 0.000 1.486 26 C CB -1.130 26.635 27.740 0.042 0.000 1.974 26 C HN 0.440 nan 8.230 nan 0.000 0.508 27 N N 2.349 121.058 118.700 0.016 0.000 2.184 27 N HA 0.129 4.872 4.740 0.005 0.000 0.206 27 N C -0.512 175.003 175.510 0.009 0.000 1.151 27 N CA 0.091 53.148 53.050 0.012 0.000 0.878 27 N CB 0.769 39.263 38.487 0.010 0.000 1.014 27 N HN 0.550 nan 8.380 nan 0.000 0.512 28 S N 0.227 115.932 115.700 0.009 0.000 2.614 28 S HA 0.226 4.699 4.470 0.005 0.000 0.288 28 S C 0.220 174.824 174.600 0.007 0.000 1.137 28 S CA -0.667 57.537 58.200 0.007 0.000 0.992 28 S CB 2.566 65.769 63.200 0.006 0.000 1.026 28 S HN -0.040 nan 8.310 nan 0.000 0.486 29 D N 2.297 122.700 120.400 0.005 0.000 2.182 29 D HA -0.156 4.488 4.640 0.005 0.000 0.201 29 D C 1.706 178.009 176.300 0.004 0.000 0.986 29 D CA 1.329 55.331 54.000 0.004 0.000 0.847 29 D CB -0.037 40.765 40.800 0.003 0.000 0.942 29 D HN 0.743 nan 8.370 nan 0.000 0.467 30 D N 0.328 120.730 120.400 0.004 0.000 2.218 30 D HA -0.170 4.473 4.640 0.005 0.000 0.204 30 D C 1.034 177.336 176.300 0.004 0.000 0.976 30 D CA 0.973 54.975 54.000 0.004 0.000 0.853 30 D CB -0.075 40.727 40.800 0.003 0.000 0.939 30 D HN 0.086 nan 8.370 nan 0.000 0.481 31 K N -0.206 120.197 120.400 0.006 0.000 2.478 31 K HA 0.140 4.464 4.320 0.005 0.000 0.205 31 K C -0.421 176.185 176.600 0.009 0.000 1.033 31 K CA -0.447 55.844 56.287 0.007 0.000 1.091 31 K CB 0.229 32.733 32.500 0.007 0.000 0.844 31 K HN 0.153 nan 8.250 nan 0.000 0.507 32 C N 4.049 123.354 119.300 0.008 0.000 2.394 32 C HA 0.361 4.824 4.460 0.005 0.000 0.362 32 C C -1.157 173.837 174.990 0.007 0.000 1.268 32 C CA -1.436 57.587 59.018 0.009 0.000 1.828 32 C CB 0.196 27.941 27.740 0.007 0.000 2.442 32 C HN 0.307 nan 8.230 nan 0.000 0.549 33 P HA 0.128 nan 4.420 nan 0.000 0.262 33 P C 0.415 177.715 177.300 -0.000 0.000 1.304 33 P CA -0.070 63.033 63.100 0.006 0.000 0.859 33 P CB -0.371 31.335 31.700 0.010 0.000 1.310 34 C N 1.152 120.450 119.300 -0.004 0.000 2.633 34 C HA 0.388 4.851 4.460 0.005 0.000 0.415 34 C C 1.953 176.934 174.990 -0.015 0.000 1.393 34 C CA 1.829 60.838 59.018 -0.015 0.000 1.700 34 C CB -2.013 25.715 27.740 -0.020 0.000 2.541 34 C HN 0.732 nan 8.230 nan 0.000 0.603 35 G N 5.333 114.122 108.800 -0.018 0.000 2.155 35 G HA2 -0.235 3.728 3.960 0.005 0.000 0.257 35 G HA3 -0.235 3.728 3.960 0.005 0.000 0.257 35 G C 0.148 175.042 174.900 -0.009 0.000 0.983 35 G CA 0.435 45.526 45.100 -0.015 0.000 0.676 35 G HN 0.755 nan 8.290 nan 0.000 0.528 36 N N 0.000 118.696 118.700 -0.007 0.000 1.763 36 N HA 0.000 4.743 4.740 0.005 0.000 0.220 36 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 36 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 36 N HN 0.000 nan 8.380 nan 0.000 0.667