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 1xmn_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.123 109.931 108.800 0.012 0.000 2.189 2 G HA2 -0.199 3.761 3.960 0.000 0.000 0.267 2 G HA3 -0.199 3.761 3.960 0.000 0.000 0.267 2 G C -0.294 174.618 174.900 0.020 0.000 0.975 2 G CA 0.704 45.811 45.100 0.012 0.000 0.644 2 G HN 1.399 nan 8.290 nan 0.000 0.537 3 L N 1.160 122.400 121.223 0.027 0.000 2.295 3 L HA 0.475 4.816 4.340 0.000 0.000 0.281 3 L C 0.805 177.708 176.870 0.055 0.000 1.018 3 L CA -0.933 53.931 54.840 0.039 0.000 0.841 3 L CB 1.174 43.252 42.059 0.031 0.000 1.218 3 L HN 0.088 nan 8.230 nan 0.000 0.424 4 R N 3.699 124.250 120.500 0.086 0.000 2.401 4 R HA 0.124 4.464 4.340 0.000 0.000 0.299 4 R C -1.607 174.761 176.300 0.114 0.000 1.064 4 R CA -1.514 54.660 56.100 0.124 0.000 1.000 4 R CB 0.505 30.933 30.300 0.212 0.000 0.973 4 R HN 0.301 nan 8.270 nan 0.000 0.438 5 P HA -0.174 nan 4.420 nan 0.000 0.216 5 P C 0.610 177.903 177.300 -0.012 0.000 1.150 5 P CA 1.360 64.477 63.100 0.029 0.000 0.843 5 P CB 0.216 31.928 31.700 0.020 0.000 0.787 6 L N -4.099 117.110 121.223 -0.022 0.000 2.592 6 L HA 0.122 4.462 4.340 0.000 0.000 0.227 6 L C 1.181 177.694 176.870 -0.595 0.000 1.127 6 L CA 0.389 55.073 54.840 -0.260 0.000 0.884 6 L CB -0.214 41.669 42.059 -0.292 0.000 1.065 6 L HN -0.028 nan 8.230 nan 0.000 0.457 7 F N -0.863 119.087 119.950 -0.000 0.000 2.009 7 F HA 0.120 4.647 4.527 -0.000 0.000 0.228 7 F C 2.118 177.918 175.800 -0.000 0.000 1.168 7 F CA -0.260 57.740 58.000 -0.000 0.000 1.286 7 F CB -0.130 38.870 39.000 -0.000 0.000 1.725 7 F HN -0.293 nan 8.300 nan 0.000 0.418 8 E N 1.108 121.436 120.200 0.213 0.000 2.118 8 E HA -0.173 4.177 4.350 0.000 0.000 0.195 8 E C 1.698 178.334 176.600 0.060 0.000 0.992 8 E CA 1.480 57.945 56.400 0.109 0.000 0.804 8 E CB -0.259 29.491 29.700 0.083 0.000 0.741 8 E HN 0.258 nan 8.360 nan 0.000 0.458 9 K N 0.371 120.800 120.400 0.049 0.000 2.283 9 K HA -0.093 4.227 4.320 0.000 0.000 0.202 9 K C 1.053 177.653 176.600 -0.000 0.000 1.048 9 K CA 1.136 57.435 56.287 0.020 0.000 0.948 9 K CB 0.013 32.522 32.500 0.015 0.000 0.742 9 K HN 0.163 nan 8.250 nan 0.000 0.458 10 K N -0.504 119.888 120.400 -0.014 0.000 2.646 10 K HA 0.233 4.553 4.320 0.000 0.000 0.206 10 K C -0.406 176.181 176.600 -0.021 0.000 1.069 10 K CA -0.164 56.103 56.287 -0.032 0.000 1.067 10 K CB 0.737 33.194 32.500 -0.071 0.000 0.807 10 K HN -0.230 nan 8.250 nan 0.000 0.482 11 S N 0.673 116.377 115.700 0.006 0.000 3.614 11 S HA -0.151 4.320 4.470 0.000 0.000 0.360 11 S C -0.227 174.389 174.600 0.027 0.000 1.023 11 S CA 0.578 58.790 58.200 0.020 0.000 1.114 11 S CB -1.491 61.716 63.200 0.011 0.000 0.907 11 S HN 0.481 nan 8.310 nan 0.000 0.470 12 L N 0.337 121.586 121.223 0.044 0.000 2.346 12 L HA 0.577 4.917 4.340 0.000 0.000 0.274 12 L C 0.734 177.744 176.870 0.234 0.000 1.007 12 L CA -0.686 54.197 54.840 0.072 0.000 0.818 12 L CB 1.623 43.643 42.059 -0.064 0.000 1.284 12 L HN 0.208 nan 8.230 nan 0.000 0.424 13 E N 0.168 120.503 120.200 0.226 0.000 2.664 13 E HA 0.271 4.622 4.350 0.000 0.000 0.245 13 E C -1.367 175.396 176.600 0.271 0.000 1.016 13 E CA -0.712 55.817 56.400 0.216 0.000 0.963 13 E CB 1.206 30.964 29.700 0.097 0.000 1.360 13 E HN 0.690 nan 8.360 nan 0.000 0.472 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683