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 1ypg_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.225 110.034 108.800 0.015 0.000 2.189 2 G HA2 -0.189 3.773 3.960 0.004 0.000 0.267 2 G HA3 -0.189 3.773 3.960 0.004 0.000 0.267 2 G C -0.305 174.609 174.900 0.022 0.000 0.975 2 G CA 0.701 45.810 45.100 0.014 0.000 0.644 2 G HN 1.447 nan 8.290 nan 0.000 0.537 3 L N 1.039 122.279 121.223 0.028 0.000 2.277 3 L HA 0.507 4.849 4.340 0.004 0.000 0.284 3 L C 0.765 177.668 176.870 0.054 0.000 1.028 3 L CA -0.916 53.947 54.840 0.039 0.000 0.835 3 L CB 1.170 43.248 42.059 0.031 0.000 1.215 3 L HN 0.072 nan 8.230 nan 0.000 0.425 4 R N 3.570 124.122 120.500 0.087 0.000 2.347 4 R HA 0.182 4.525 4.340 0.004 0.000 0.304 4 R C -1.611 174.750 176.300 0.101 0.000 1.072 4 R CA -1.604 54.569 56.100 0.122 0.000 0.980 4 R CB 0.642 31.075 30.300 0.222 0.000 0.986 4 R HN 0.293 nan 8.270 nan 0.000 0.448 5 P HA -0.190 nan 4.420 nan 0.000 0.216 5 P C 0.645 177.924 177.300 -0.035 0.000 1.153 5 P CA 1.416 64.524 63.100 0.014 0.000 0.858 5 P CB 0.210 31.915 31.700 0.008 0.000 0.789 6 L N -4.244 116.943 121.223 -0.059 0.000 2.592 6 L HA 0.131 4.474 4.340 0.004 0.000 0.227 6 L C 1.207 177.651 176.870 -0.709 0.000 1.127 6 L CA 0.325 54.963 54.840 -0.337 0.000 0.884 6 L CB -0.159 41.670 42.059 -0.383 0.000 1.065 6 L HN -0.039 nan 8.230 nan 0.000 0.457 7 F N -0.935 119.015 119.950 -0.000 0.000 1.996 7 F HA 0.130 4.657 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 -0.336 57.664 58.000 -0.000 0.000 1.296 7 F CB -0.203 38.797 39.000 -0.000 0.000 1.782 7 F HN -0.316 nan 8.300 nan 0.000 0.334 8 E N 1.074 121.396 120.200 0.203 0.000 2.097 8 E HA -0.248 4.105 4.350 0.004 0.000 0.196 8 E C 1.800 178.435 176.600 0.058 0.000 1.000 8 E CA 1.704 58.166 56.400 0.103 0.000 0.804 8 E CB -0.265 29.482 29.700 0.078 0.000 0.740 8 E HN 0.260 nan 8.360 nan 0.000 0.454 9 K N 0.735 121.162 120.400 0.045 0.000 2.209 9 K HA -0.132 4.191 4.320 0.004 0.000 0.204 9 K C 0.932 177.533 176.600 0.002 0.000 1.048 9 K CA 1.238 57.536 56.287 0.018 0.000 0.940 9 K CB 0.134 32.642 32.500 0.012 0.000 0.729 9 K HN -0.032 nan 8.250 nan 0.000 0.451 10 K N -0.131 120.263 120.400 -0.010 0.000 2.373 10 K HA 0.110 4.432 4.320 0.004 0.000 0.202 10 K C 0.026 176.618 176.600 -0.013 0.000 1.025 10 K CA 0.171 56.441 56.287 -0.028 0.000 1.115 10 K CB 0.922 33.379 32.500 -0.072 0.000 0.858 10 K HN 0.040 nan 8.250 nan 0.000 0.525 11 S N 1.090 116.798 115.700 0.014 0.000 3.641 11 S HA -0.145 4.328 4.470 0.004 0.000 0.346 11 S C -0.231 174.392 174.600 0.038 0.000 1.074 11 S CA 0.283 58.500 58.200 0.029 0.000 1.026 11 S CB -1.215 61.995 63.200 0.017 0.000 0.908 11 S HN 0.284 nan 8.310 nan 0.000 0.479 12 L N 1.228 122.485 121.223 0.056 0.000 2.334 12 L HA 0.607 4.949 4.340 0.004 0.000 0.276 12 L C 0.759 177.787 176.870 0.262 0.000 1.014 12 L CA -0.849 54.049 54.840 0.096 0.000 0.815 12 L CB 1.442 43.492 42.059 -0.015 0.000 1.268 12 L HN 0.305 nan 8.230 nan 0.000 0.428 13 E N 1.339 121.679 120.200 0.233 0.000 2.601 13 E HA 0.346 4.699 4.350 0.004 0.000 0.250 13 E C -0.011 176.737 176.600 0.247 0.000 1.099 13 E CA -1.106 55.414 56.400 0.200 0.000 0.968 13 E CB 1.595 31.345 29.700 0.084 0.000 1.290 13 E HN 0.467 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494