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 1mf6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKNPFKELKG GC 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 D HA 0.000 4.660 4.640 0.033 0.000 0.175 1 D C 0.000 176.369 176.300 0.116 0.000 2.045 1 D CA 0.000 54.045 54.000 0.076 0.000 0.868 1 D CB 0.000 40.831 40.800 0.051 0.000 0.688 2 K N -0.883 119.614 120.400 0.161 0.000 2.641 2 K HA 0.223 4.731 4.320 0.313 0.000 0.222 2 K C 1.364 178.088 176.600 0.205 0.000 1.474 2 K CA 0.722 57.135 56.287 0.209 0.000 0.873 2 K CB 1.403 33.969 32.500 0.111 0.000 1.817 2 K HN -0.194 8.132 8.250 0.126 0.000 0.419 3 N N 1.119 119.878 118.700 0.099 0.000 2.250 3 N HA 0.125 4.877 4.740 0.020 0.000 0.181 3 N C -0.264 175.264 175.510 0.030 0.000 1.017 3 N CA 3.077 56.152 53.050 0.042 0.000 0.866 3 N CB -1.570 36.931 38.487 0.024 0.000 0.985 3 N HN 0.183 8.612 8.380 0.082 0.000 0.429 4 P HA -0.086 4.349 4.420 0.024 0.000 0.225 4 P C 0.328 177.681 177.300 0.088 0.000 1.148 4 P CA 1.547 64.680 63.100 0.055 0.000 0.779 4 P CB -0.208 31.527 31.700 0.058 0.000 0.780 5 F N -1.614 118.336 119.950 -0.000 0.000 2.128 5 F HA -0.134 4.393 4.527 -0.000 0.000 0.295 5 F C 1.435 177.235 175.800 -0.000 0.000 1.100 5 F CA 1.883 59.883 58.000 -0.000 0.000 1.260 5 F CB 0.039 39.039 39.000 -0.000 0.000 1.009 5 F HN -0.592 7.723 8.300 0.254 0.137 0.476 6 K N -0.460 119.686 120.400 -0.424 0.000 2.280 6 K HA -0.334 3.561 4.320 -0.709 0.000 0.202 6 K C 2.136 178.590 176.600 -0.244 0.000 1.047 6 K CA 2.196 58.224 56.287 -0.431 0.000 0.942 6 K CB -0.757 31.607 32.500 -0.228 0.000 0.739 6 K HN -0.474 7.611 8.250 -0.155 0.072 0.457 7 E N -0.369 119.746 120.200 -0.140 0.000 2.077 7 E HA -0.267 4.039 4.350 -0.074 0.000 0.193 7 E C 2.259 178.807 176.600 -0.086 0.000 0.989 7 E CA 2.947 59.298 56.400 -0.082 0.000 0.800 7 E CB -0.321 29.357 29.700 -0.036 0.000 0.746 7 E HN -0.607 7.545 8.360 -0.107 0.144 0.452 8 L N -2.202 118.960 121.223 -0.101 0.000 2.017 8 L HA -0.268 4.046 4.340 -0.043 0.000 0.208 8 L C 2.487 179.297 176.870 -0.099 0.000 1.073 8 L CA 2.854 57.648 54.840 -0.075 0.000 0.745 8 L CB -1.166 40.870 42.059 -0.038 0.000 0.894 8 L HN -0.539 7.620 8.230 -0.119 0.000 0.432 9 K N -1.093 119.201 120.400 -0.176 0.000 2.057 9 K HA -0.290 3.961 4.320 -0.114 0.000 0.206 9 K C 2.394 178.931 176.600 -0.105 0.000 1.050 9 K CA 2.713 58.906 56.287 -0.157 0.000 0.935 9 K CB -0.417 31.941 32.500 -0.238 0.000 0.715 9 K HN -0.536 7.552 8.250 -0.270 0.000 0.439 10 G N -1.863 106.875 108.800 -0.104 0.000 2.418 10 G HA2 -0.207 3.714 3.960 -0.065 0.000 0.217 10 G HA3 -0.207 3.712 3.960 -0.069 0.000 0.217 10 G C 1.117 175.987 174.900 -0.050 0.000 1.158 10 G CA 0.883 45.941 45.100 -0.070 0.000 0.771 10 G HN -0.234 7.979 8.290 -0.128 0.000 0.545 11 G N 1.561 110.333 108.800 -0.047 0.000 2.414 11 G HA2 -0.216 3.728 3.960 -0.027 0.000 0.215 11 G HA3 -0.216 3.727 3.960 -0.030 0.000 0.215 11 G C 0.119 175.002 174.900 -0.028 0.000 1.188 11 G CA 0.271 45.351 45.100 -0.032 0.000 0.783 11 G HN -0.431 7.825 8.290 -0.057 0.000 0.537 12 C N 0.000 119.281 119.300 -0.031 0.000 2.653 12 C HA 0.000 4.450 4.460 -0.017 0.000 0.325 12 C CA 0.000 59.004 59.018 -0.024 0.000 1.963 12 C CB 0.000 27.727 27.740 -0.022 0.000 2.134 12 C HN 0.000 8.206 8.230 -0.040 0.000 0.568