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 1sb1_1_L 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 0.000 174.999 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.009 109.819 108.800 0.017 0.000 2.166 2 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.260 2 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.260 2 G C -0.325 174.591 174.900 0.027 0.000 0.986 2 G CA 0.802 45.913 45.100 0.018 0.000 0.683 2 G HN 1.360 nan 8.290 nan 0.000 0.527 3 L N 0.605 121.847 121.223 0.032 0.000 2.294 3 L HA 0.486 4.825 4.340 -0.001 0.000 0.283 3 L C 0.779 177.683 176.870 0.056 0.000 1.015 3 L CA -0.933 53.932 54.840 0.042 0.000 0.831 3 L CB 1.303 43.381 42.059 0.031 0.000 1.217 3 L HN 0.076 nan 8.230 nan 0.000 0.420 4 R N 3.817 124.372 120.500 0.090 0.000 2.347 4 R HA 0.166 4.506 4.340 -0.001 0.000 0.304 4 R C -1.620 174.732 176.300 0.086 0.000 1.072 4 R CA -1.576 54.597 56.100 0.121 0.000 0.980 4 R CB 0.686 31.128 30.300 0.237 0.000 0.986 4 R HN 0.305 nan 8.270 nan 0.000 0.448 5 P HA -0.195 nan 4.420 nan 0.000 0.216 5 P C 0.607 177.865 177.300 -0.069 0.000 1.153 5 P CA 1.426 64.522 63.100 -0.007 0.000 0.858 5 P CB 0.212 31.907 31.700 -0.009 0.000 0.789 6 L N -4.228 116.917 121.223 -0.130 0.000 2.592 6 L HA 0.126 4.466 4.340 -0.001 0.000 0.227 6 L C 1.130 177.539 176.870 -0.769 0.000 1.127 6 L CA 0.311 54.909 54.840 -0.403 0.000 0.884 6 L CB -0.178 41.594 42.059 -0.478 0.000 1.065 6 L HN -0.037 nan 8.230 nan 0.000 0.457 7 F N -0.743 119.207 119.950 -0.000 0.000 1.996 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.222 7 F C 2.101 177.901 175.800 -0.000 0.000 1.203 7 F CA -0.289 57.711 58.000 -0.000 0.000 1.296 7 F CB -0.322 38.678 39.000 -0.000 0.000 1.782 7 F HN -0.300 nan 8.300 nan 0.000 0.334 8 E N 1.034 121.358 120.200 0.207 0.000 2.097 8 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 8 E C 1.803 178.437 176.600 0.057 0.000 1.000 8 E CA 1.403 57.866 56.400 0.106 0.000 0.804 8 E CB -0.218 29.531 29.700 0.081 0.000 0.740 8 E HN 0.092 nan 8.360 nan 0.000 0.454 9 K N 0.412 120.836 120.400 0.040 0.000 2.209 9 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 9 K C 1.258 177.857 176.600 -0.003 0.000 1.048 9 K CA 1.032 57.327 56.287 0.013 0.000 0.940 9 K CB 0.028 32.530 32.500 0.003 0.000 0.729 9 K HN 0.144 nan 8.250 nan 0.000 0.451 10 K N -0.090 120.302 120.400 -0.014 0.000 2.358 10 K HA 0.099 4.419 4.320 -0.001 0.000 0.200 10 K C 0.130 176.726 176.600 -0.007 0.000 1.030 10 K CA -0.017 56.254 56.287 -0.028 0.000 1.097 10 K CB 0.686 33.143 32.500 -0.071 0.000 0.862 10 K HN -0.100 nan 8.250 nan 0.000 0.534 11 S N 1.128 116.840 115.700 0.019 0.000 3.749 11 S HA -0.138 4.332 4.470 -0.001 0.000 0.348 11 S C -0.290 174.339 174.600 0.049 0.000 1.045 11 S CA 0.234 58.455 58.200 0.035 0.000 1.051 11 S CB -1.252 61.960 63.200 0.021 0.000 0.898 11 S HN 0.271 nan 8.310 nan 0.000 0.472 12 L N 1.205 122.474 121.223 0.077 0.000 2.334 12 L HA 0.626 4.965 4.340 -0.001 0.000 0.276 12 L C 0.712 177.744 176.870 0.271 0.000 1.014 12 L CA -0.838 54.074 54.840 0.120 0.000 0.815 12 L CB 1.626 43.705 42.059 0.033 0.000 1.268 12 L HN 0.361 nan 8.230 nan 0.000 0.428 13 E N 0.617 120.954 120.200 0.227 0.000 2.664 13 E HA 0.252 4.602 4.350 -0.001 0.000 0.245 13 E C -0.815 175.881 176.600 0.159 0.000 1.016 13 E CA -1.047 55.455 56.400 0.171 0.000 0.963 13 E CB 0.658 30.399 29.700 0.068 0.000 1.360 13 E HN 0.502 nan 8.360 nan 0.000 0.472 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.001 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