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 1mpj_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.779 175.800 -0.035 0.000 0.967 1 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 1 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 2 V N 1.244 121.015 119.914 -0.239 0.000 2.811 2 V HA 0.285 4.391 4.120 -0.023 0.000 0.302 2 V C -0.146 176.001 176.094 0.088 0.000 1.063 2 V CA -0.369 61.875 62.300 -0.095 0.000 1.088 2 V CB 1.076 32.795 31.823 -0.173 0.000 0.982 2 V HN 0.780 nan 8.190 nan 0.000 0.485 3 N N 3.800 122.510 118.700 0.018 0.000 2.936 3 N HA 0.323 5.049 4.740 -0.023 0.000 0.243 3 N C -0.469 175.013 175.510 -0.047 0.000 1.149 3 N CA -0.390 52.659 53.050 -0.001 0.000 0.914 3 N CB 0.418 38.898 38.487 -0.011 0.000 1.179 3 N HN 0.968 nan 8.380 nan 0.000 0.502 4 Q N 1.037 120.808 119.800 -0.047 0.000 2.534 4 Q HA 0.218 4.544 4.340 -0.023 0.000 0.290 4 Q C -1.366 174.594 176.000 -0.066 0.000 0.991 4 Q CA -0.858 54.902 55.803 -0.071 0.000 0.783 4 Q CB 1.175 29.895 28.738 -0.030 0.000 1.470 4 Q HN 0.337 nan 8.270 nan 0.000 0.406 5 H N 2.026 121.104 119.070 0.013 0.000 3.160 5 H HA 0.263 4.804 4.556 -0.026 0.000 0.257 5 H C -0.532 174.811 175.328 0.024 0.000 1.140 5 H CA 0.288 56.349 56.048 0.022 0.000 1.492 5 H CB -0.012 29.760 29.762 0.017 0.000 1.529 5 H HN 0.315 nan 8.280 nan 0.000 0.490 6 L N 4.553 125.860 121.223 0.140 0.000 2.257 6 L HA 0.294 4.620 4.340 -0.023 0.000 0.290 6 L C -0.006 176.944 176.870 0.133 0.000 1.044 6 L CA -0.312 54.599 54.840 0.118 0.000 0.810 6 L CB 0.777 42.902 42.059 0.109 0.000 1.193 6 L HN 0.499 nan 8.230 nan 0.000 0.425 7 C N 1.861 121.252 119.300 0.152 0.000 2.848 7 C HA 0.881 5.327 4.460 -0.023 0.000 0.317 7 C C 1.219 176.281 174.990 0.120 0.000 1.260 7 C CA 0.059 59.158 59.018 0.135 0.000 1.656 7 C CB 1.156 28.966 27.740 0.118 0.000 2.174 7 C HN 1.094 nan 8.230 nan 0.000 0.479 8 G N 2.264 111.108 108.800 0.074 0.000 2.634 8 G HA2 -0.329 3.617 3.960 -0.023 0.000 0.309 8 G HA3 -0.329 3.617 3.960 -0.023 0.000 0.309 8 G C 1.174 176.002 174.900 -0.121 0.000 1.265 8 G CA 1.104 46.203 45.100 -0.001 0.000 0.998 8 G HN 1.566 nan 8.290 nan 0.000 0.551 9 S N -0.525 115.051 115.700 -0.207 0.000 2.474 9 S HA -0.057 4.399 4.470 -0.023 0.000 0.235 9 S C 1.727 176.180 174.600 -0.246 0.000 0.997 9 S CA 1.771 59.816 58.200 -0.259 0.000 0.949 9 S CB -0.354 62.681 63.200 -0.275 0.000 0.766 9 S HN 0.698 nan 8.310 nan 0.000 0.517 10 H N 0.898 119.932 119.070 -0.059 0.000 2.389 10 H HA 0.124 4.662 4.556 -0.029 0.000 0.299 10 H C 2.130 177.429 175.328 -0.049 0.000 1.081 10 H CA 1.313 57.337 56.048 -0.040 0.000 1.345 10 H CB -0.477 29.277 29.762 -0.014 0.000 1.393 10 H HN 0.367 nan 8.280 nan 0.000 0.520 11 L N 0.614 121.861 121.223 0.040 0.000 2.056 11 L HA -0.083 4.243 4.340 -0.023 0.000 0.207 11 L C 2.374 179.156 176.870 -0.146 0.000 1.078 11 L CA 1.048 55.875 54.840 -0.022 0.000 0.749 11 L CB -0.805 41.259 42.059 0.008 0.000 0.901 11 L HN -0.068 nan 8.230 nan 0.000 0.433 12 V N 0.118 119.885 119.914 -0.246 0.000 2.287 12 V HA -0.268 3.838 4.120 -0.023 0.000 0.248 12 V C 2.691 178.652 176.094 -0.222 0.000 1.053 12 V CA 1.985 64.114 62.300 -0.286 0.000 1.027 12 V CB -0.608 31.040 31.823 -0.292 0.000 0.646 12 V HN 0.489 nan 8.190 nan 0.000 0.447 13 E N 0.057 120.193 120.200 -0.107 0.000 2.077 13 E HA -0.180 4.156 4.350 -0.023 0.000 0.193 13 E C 2.358 178.965 176.600 0.011 0.000 0.989 13 E CA 1.434 57.826 56.400 -0.014 0.000 0.800 13 E CB -0.473 29.234 29.700 0.013 0.000 0.746 13 E HN 0.586 nan 8.360 nan 0.000 0.452 14 A N 1.533 124.355 122.820 0.004 0.000 1.883 14 A HA -0.167 4.140 4.320 -0.023 0.000 0.217 14 A C 2.405 179.942 177.584 -0.078 0.000 1.186 14 A CA 1.212 53.300 52.037 0.084 0.000 0.624 14 A CB -0.842 18.257 19.000 0.165 0.000 0.822 14 A HN 0.166 nan 8.150 nan 0.000 0.444 15 L N -2.168 118.880 121.223 -0.291 0.000 2.012 15 L HA -0.229 4.098 4.340 -0.023 0.000 0.210 15 L C 2.597 179.058 176.870 -0.682 0.000 1.073 15 L CA 1.963 56.448 54.840 -0.592 0.000 0.748 15 L CB -0.656 40.794 42.059 -1.014 0.000 0.891 15 L HN 0.603 nan 8.230 nan 0.000 0.431 16 Y N 0.363 120.230 120.300 -0.721 0.000 2.081 16 Y HA -0.328 4.216 4.550 -0.009 0.000 0.280 16 Y C 2.416 178.267 175.900 -0.082 0.000 1.163 16 Y CA 1.754 59.699 58.100 -0.258 0.000 1.135 16 Y CB -0.293 38.136 38.460 -0.051 0.000 0.970 16 Y HN 0.041 nan 8.280 nan 0.000 0.498 17 L N -0.976 120.203 121.223 -0.072 0.000 1.976 17 L HA -0.199 4.127 4.340 -0.023 0.000 0.209 17 L C 2.237 179.061 176.870 -0.078 0.000 1.071 17 L CA 1.886 56.694 54.840 -0.054 0.000 0.746 17 L CB -0.689 41.417 42.059 0.078 0.000 0.890 17 L HN 0.176 nan 8.230 nan 0.000 0.432 18 V N -0.800 119.070 119.914 -0.073 0.000 2.626 18 V HA -0.275 3.831 4.120 -0.023 0.000 0.252 18 V C 2.264 178.287 176.094 -0.118 0.000 1.067 18 V CA 1.520 63.755 62.300 -0.108 0.000 1.081 18 V CB -0.174 31.524 31.823 -0.209 0.000 0.686 18 V HN 0.633 nan 8.190 nan 0.000 0.468 19 C N -0.956 118.268 119.300 -0.125 0.000 2.735 19 C HA 0.538 4.984 4.460 -0.023 0.000 0.271 19 C C 1.850 176.810 174.990 -0.050 0.000 1.281 19 C CA -0.167 58.819 59.018 -0.053 0.000 1.719 19 C CB -0.866 26.899 27.740 0.042 0.000 2.024 19 C HN 0.747 nan 8.230 nan 0.000 0.566 20 G N 1.399 110.123 108.800 -0.128 0.000 2.596 20 G HA2 -0.340 3.606 3.960 -0.023 0.000 0.295 20 G HA3 -0.340 3.606 3.960 -0.023 0.000 0.295 20 G C 0.474 175.322 174.900 -0.087 0.000 1.240 20 G CA 0.683 45.699 45.100 -0.140 0.000 0.985 20 G HN 0.483 nan 8.290 nan 0.000 0.555 21 E N 1.332 121.505 120.200 -0.045 0.000 2.482 21 E HA -0.023 4.313 4.350 -0.023 0.000 0.196 21 E C 2.589 179.199 176.600 0.017 0.000 1.047 21 E CA 0.747 57.140 56.400 -0.011 0.000 0.869 21 E CB -0.054 29.641 29.700 -0.008 0.000 0.836 21 E HN 0.553 nan 8.360 nan 0.000 0.520 22 R N 0.007 120.524 120.500 0.028 0.000 2.173 22 R HA 0.162 4.488 4.340 -0.023 0.000 0.208 22 R C 1.099 177.445 176.300 0.077 0.000 1.035 22 R CA 0.763 56.892 56.100 0.049 0.000 1.004 22 R CB -0.221 30.109 30.300 0.050 0.000 0.917 22 R HN 0.044 nan 8.270 nan 0.000 0.462 23 G N 1.315 110.182 108.800 0.110 0.000 2.725 23 G HA2 -0.174 3.773 3.960 -0.023 0.000 0.220 23 G HA3 -0.174 3.773 3.960 -0.023 0.000 0.220 23 G C -0.401 174.668 174.900 0.282 0.000 1.357 23 G CA -0.143 45.058 45.100 0.168 0.000 0.866 23 G HN 0.503 nan 8.290 nan 0.000 0.548 24 F N -2.591 117.401 119.950 0.070 0.000 2.831 24 F HA 0.850 5.361 4.527 -0.026 0.000 0.318 24 F C -0.718 175.171 175.800 0.148 0.000 1.174 24 F CA -1.897 56.128 58.000 0.041 0.000 0.918 24 F CB 0.922 39.890 39.000 -0.052 0.000 1.364 24 F HN 1.219 nan 8.300 nan 0.000 0.475 25 F N 0.626 120.722 119.950 0.244 0.000 2.529 25 F HA 0.691 5.206 4.527 -0.019 0.000 0.320 25 F C -1.851 174.150 175.800 0.336 0.000 1.118 25 F CA -1.571 56.516 58.000 0.144 0.000 0.915 25 F CB 1.336 40.379 39.000 0.072 0.000 1.161 25 F HN 0.681 nan 8.300 nan 0.000 0.445 26 Y N 3.441 123.897 120.300 0.260 0.000 2.356 26 Y HA 0.589 5.136 4.550 -0.006 0.000 0.334 26 Y C -0.599 175.425 175.900 0.206 0.000 0.958 26 Y CA -1.151 57.078 58.100 0.215 0.000 1.196 26 Y CB 1.474 40.080 38.460 0.244 0.000 1.137 26 Y HN 0.826 nan 8.280 nan 0.000 0.485 27 T N 5.925 120.388 114.554 -0.151 0.000 3.133 27 T HA 0.290 4.626 4.350 -0.023 0.000 0.368 27 T C -2.196 172.350 174.700 -0.258 0.000 1.190 27 T CA -1.623 60.379 62.100 -0.164 0.000 1.282 27 T CB 1.135 70.047 68.868 0.074 0.000 1.042 27 T HN 0.421 nan 8.240 nan 0.000 0.536 28 P HA -0.103 nan 4.420 nan 0.000 0.215 28 P C 1.503 178.736 177.300 -0.110 0.000 1.157 28 P CA 1.100 64.026 63.100 -0.290 0.000 0.868 28 P CB 0.307 31.845 31.700 -0.271 0.000 0.788 29 K N -0.074 120.266 120.400 -0.099 0.000 2.044 29 K HA -0.077 4.229 4.320 -0.023 0.000 0.210 29 K C 1.484 178.071 176.600 -0.023 0.000 1.049 29 K CA 1.035 57.294 56.287 -0.047 0.000 0.927 29 K CB -0.696 31.777 32.500 -0.044 0.000 0.713 29 K HN 0.153 nan 8.250 nan 0.000 0.443 30 A N 0.000 122.810 122.820 -0.016 0.000 2.254 30 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 30 A CA 0.000 52.043 52.037 0.010 0.000 0.836 30 A CB 0.000 19.024 19.000 0.040 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486