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 1m0j_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPCECSKSGT CNCGGSCTCT NCSCKSCK 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 8 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 8 D C 0.000 176.300 176.300 -0.000 0.000 2.045 8 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 8 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 9 P HA 0.150 4.570 4.420 -0.000 0.000 0.274 9 P C -0.826 176.474 177.300 -0.000 0.000 1.256 9 P CA -0.504 62.596 63.100 -0.000 0.000 0.795 9 P CB 1.187 32.887 31.700 -0.000 0.000 1.038 10 C N 0.115 119.415 119.300 -0.000 0.000 2.605 10 C HA 0.042 4.502 4.460 -0.000 0.000 0.404 10 C C 1.705 176.695 174.990 -0.000 0.000 1.284 10 C CA -0.482 58.535 59.018 -0.000 0.000 2.199 10 C CB 0.805 28.545 27.740 -0.000 0.000 2.647 10 C HN 0.316 8.546 8.230 -0.000 0.000 0.604 11 E N 3.490 123.690 120.200 -0.000 0.000 2.233 11 E HA -0.450 3.900 4.350 -0.000 0.000 0.199 11 E C 1.561 178.161 176.600 -0.000 0.000 1.004 11 E CA 3.589 59.989 56.400 -0.000 0.000 0.819 11 E CB -0.166 29.534 29.700 -0.000 0.000 0.738 11 E HN 0.762 9.122 8.360 -0.000 0.000 0.478 12 C N -2.496 116.804 119.300 -0.000 0.000 2.455 12 C HA -0.234 4.226 4.460 -0.000 0.000 0.281 12 C C 2.296 177.286 174.990 -0.000 0.000 1.237 12 C CA 4.039 63.057 59.018 -0.000 0.000 1.726 12 C CB -1.407 26.333 27.740 -0.000 0.000 2.068 12 C HN 0.318 8.508 8.230 -0.000 0.041 0.466 13 S N 0.519 116.219 115.700 -0.000 0.000 2.406 13 S HA -0.252 4.218 4.470 -0.000 0.000 0.228 13 S C 1.934 176.534 174.600 -0.000 0.000 1.020 13 S CA 2.690 60.890 58.200 -0.000 0.000 0.965 13 S CB -1.217 61.983 63.200 -0.000 0.000 0.798 13 S HN -0.250 8.060 8.310 -0.000 0.000 0.488 14 K N 1.913 122.313 120.400 -0.000 0.000 1.963 14 K HA -0.237 4.083 4.320 -0.000 0.000 0.216 14 K C 1.807 178.407 176.600 -0.000 0.000 1.045 14 K CA 2.097 58.384 56.287 -0.000 0.000 0.954 14 K CB -0.081 32.419 32.500 -0.000 0.000 0.732 14 K HN 0.282 8.405 8.250 -0.000 0.127 0.442 15 S N -3.290 112.410 115.700 -0.000 0.000 2.378 15 S HA -0.271 4.199 4.470 -0.000 0.000 0.229 15 S C 1.190 175.790 174.600 -0.000 0.000 1.052 15 S CA 2.322 60.522 58.200 -0.000 0.000 1.084 15 S CB 0.676 63.876 63.200 -0.000 0.000 0.950 15 S HN -0.231 7.965 8.310 -0.000 0.114 0.440 16 G N -1.800 107.000 108.800 -0.000 0.000 2.428 16 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.199 16 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.199 16 G C -0.897 174.003 174.900 -0.000 0.000 1.005 16 G CA -0.121 44.979 45.100 -0.000 0.000 0.671 16 G HN -0.354 7.936 8.290 -0.000 0.000 0.485 17 T N 2.522 117.076 114.554 -0.000 0.000 2.912 17 T HA 0.225 4.575 4.350 -0.000 0.000 0.326 17 T C 0.061 174.761 174.700 -0.000 0.000 1.080 17 T CA -1.350 60.750 62.100 -0.000 0.000 1.000 17 T CB 0.673 69.541 68.868 -0.000 0.000 1.008 17 T HN -0.324 7.857 8.240 -0.000 0.059 0.473 18 C N 8.262 127.562 119.300 -0.000 0.000 2.692 18 C HA -0.145 4.315 4.460 -0.000 0.000 0.409 18 C C -0.563 174.427 174.990 -0.000 0.000 1.284 18 C CA 1.043 60.061 59.018 -0.000 0.000 1.909 18 C CB -0.047 27.693 27.740 -0.000 0.000 2.713 18 C HN 0.556 8.786 8.230 -0.000 0.000 0.649 19 N N 4.748 123.448 118.700 -0.000 0.000 2.636 19 N HA 0.059 4.799 4.740 -0.000 0.000 0.287 19 N C -0.188 175.322 175.510 -0.000 0.000 1.817 19 N CA 0.025 53.075 53.050 -0.000 0.000 0.842 19 N CB -0.067 38.420 38.487 -0.000 0.000 1.353 19 N HN 0.314 8.694 8.380 -0.000 0.000 0.500 20 C N 0.196 119.496 119.300 -0.000 0.000 2.336 20 C HA 0.259 4.719 4.460 -0.000 0.000 0.332 20 C C 0.161 175.151 174.990 -0.000 0.000 1.375 20 C CA -1.288 57.730 59.018 -0.000 0.000 1.785 20 C CB -1.640 26.100 27.740 -0.000 0.000 2.407 20 C HN -0.408 7.822 8.230 -0.000 0.000 0.562 21 G N 0.635 109.435 108.800 -0.000 0.000 2.546 21 G HA2 0.141 4.101 3.960 -0.000 0.000 0.320 21 G HA3 0.141 4.101 3.960 -0.000 0.000 0.320 21 G C -0.263 174.637 174.900 -0.000 0.000 0.984 21 G CA 0.154 45.254 45.100 -0.000 0.000 1.183 21 G HN -0.008 8.207 8.290 -0.000 0.074 0.443 22 G N 7.719 116.519 108.800 -0.000 0.000 2.163 22 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.207 22 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.207 22 G C -0.998 173.902 174.900 -0.000 0.000 2.263 22 G CA -0.177 44.923 45.100 -0.000 0.000 1.616 22 G HN -0.285 8.005 8.290 -0.000 0.000 0.521 23 S N 1.045 116.745 115.700 -0.000 0.000 2.548 23 S HA 0.254 4.724 4.470 -0.000 0.000 0.286 23 S C -1.021 173.579 174.600 -0.000 0.000 1.098 23 S CA -0.872 57.328 58.200 -0.000 0.000 0.930 23 S CB 2.351 65.551 63.200 -0.000 0.000 1.070 23 S HN -0.203 8.107 8.310 -0.000 0.000 0.480 24 C N 3.638 122.938 119.300 -0.000 0.000 2.401 24 C HA 0.226 4.686 4.460 -0.000 0.000 0.365 24 C C 0.640 175.630 174.990 -0.000 0.000 1.250 24 C CA 0.120 59.138 59.018 -0.000 0.000 2.131 24 C CB -0.581 27.159 27.740 -0.000 0.000 2.445 24 C HN 0.625 8.855 8.230 -0.000 0.000 0.550 25 T N 3.643 118.197 114.554 -0.000 0.000 3.177 25 T HA 0.029 4.379 4.350 -0.000 0.000 0.262 25 T C 0.328 175.028 174.700 -0.000 0.000 0.959 25 T CA -0.358 61.742 62.100 -0.000 0.000 0.996 25 T CB 0.396 69.264 68.868 -0.000 0.000 1.185 25 T HN 0.205 8.445 8.240 -0.000 0.000 0.486 26 C N 2.829 122.129 119.300 -0.000 0.000 2.837 26 C HA 0.090 4.550 4.460 -0.000 0.000 0.381 26 C C 0.312 175.302 174.990 -0.000 0.000 1.298 26 C CA -0.532 58.486 59.018 -0.000 0.000 2.083 26 C CB -0.238 27.502 27.740 -0.000 0.000 2.664 26 C HN -0.031 8.199 8.230 -0.000 0.000 0.736 27 T N 1.381 115.935 114.554 -0.000 0.000 2.950 27 T HA 0.033 4.383 4.350 -0.000 0.000 0.288 27 T C -1.024 173.676 174.700 -0.000 0.000 1.035 27 T CA -0.195 61.905 62.100 -0.000 0.000 1.028 27 T CB 1.822 70.690 68.868 -0.000 0.000 1.109 27 T HN -0.013 8.227 8.240 -0.000 0.000 0.514 28 N N -0.356 118.344 118.700 -0.000 0.000 2.669 28 N HA -0.387 4.353 4.740 -0.000 0.000 0.266 28 N C -1.544 173.966 175.510 -0.000 0.000 1.024 28 N CA 0.847 53.897 53.050 -0.000 0.000 0.766 28 N CB -1.364 37.123 38.487 -0.000 0.000 0.898 28 N HN 0.274 8.654 8.380 -0.000 0.000 0.548 29 C N -1.258 118.042 119.300 -0.000 0.000 2.365 29 C HA 0.032 4.492 4.460 -0.000 0.000 0.374 29 C C -0.804 174.186 174.990 -0.000 0.000 1.318 29 C CA -0.598 58.420 59.018 -0.000 0.000 2.239 29 C CB 1.386 29.126 27.740 -0.000 0.000 2.144 29 C HN 0.057 8.287 8.230 -0.000 0.000 0.581 30 S N -0.062 115.638 115.700 -0.000 0.000 2.514 30 S HA 0.123 4.593 4.470 -0.000 0.000 0.193 30 S C -0.962 173.638 174.600 -0.000 0.000 0.790 30 S CA 0.187 58.387 58.200 -0.000 0.000 0.958 30 S CB -0.094 63.106 63.200 -0.000 0.000 1.696 30 S HN 0.285 8.595 8.310 -0.000 0.000 0.514 31 C N 1.730 121.030 119.300 -0.000 0.000 2.391 31 C HA 0.442 4.902 4.460 -0.000 0.000 0.339 31 C C 0.617 175.607 174.990 -0.000 0.000 1.205 31 C CA -2.071 56.947 59.018 -0.000 0.000 1.937 31 C CB 3.034 30.774 27.740 -0.000 0.000 2.341 31 C HN -0.076 8.154 8.230 -0.000 0.000 0.516 32 K N 2.317 122.717 120.400 -0.000 0.000 2.459 32 K HA -0.136 4.184 4.320 -0.000 0.000 0.193 32 K C -0.226 176.374 176.600 -0.000 0.000 1.030 32 K CA 2.076 58.363 56.287 -0.000 0.000 1.026 32 K CB -0.322 32.178 32.500 -0.000 0.000 0.809 32 K HN 0.417 8.667 8.250 -0.000 0.000 0.504 33 S N -1.614 114.086 115.700 -0.000 0.000 2.605 33 S HA 0.140 4.610 4.470 -0.000 0.000 0.217 33 S C -0.403 174.197 174.600 -0.000 0.000 0.958 33 S CA 0.533 58.733 58.200 -0.000 0.000 0.919 33 S CB -0.016 63.184 63.200 -0.000 0.000 0.780 33 S HN -0.015 8.237 8.310 -0.000 0.058 0.507 34 C N -3.717 115.583 119.300 -0.000 0.000 3.363 34 C HA 0.254 4.714 4.460 -0.000 0.000 0.539 34 C C 0.131 175.121 174.990 -0.000 0.000 1.240 34 C CA -1.163 57.855 59.018 -0.000 0.000 2.560 34 C CB 1.682 29.422 27.740 -0.000 0.000 3.458 34 C HN -0.741 7.411 8.230 -0.000 0.078 0.472 35 K N 0.000 120.400 120.400 -0.000 0.000 2.780 35 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 35 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 35 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 35 K HN 0.000 8.146 8.250 -0.000 0.104 0.543