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 1dx5_1_D DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.009 0.000 2.134 2 G N 0.242 109.051 108.800 0.015 0.000 2.196 2 G HA2 -0.211 3.749 3.960 0.000 0.000 0.268 2 G HA3 -0.211 3.749 3.960 0.000 0.000 0.268 2 G C -0.315 174.599 174.900 0.023 0.000 0.975 2 G CA 0.837 45.946 45.100 0.016 0.000 0.648 2 G HN 1.262 nan 8.290 nan 0.000 0.538 3 L N 0.588 121.829 121.223 0.029 0.000 2.305 3 L HA 0.505 4.845 4.340 0.000 0.000 0.284 3 L C 0.728 177.632 176.870 0.056 0.000 1.013 3 L CA -0.965 53.899 54.840 0.041 0.000 0.819 3 L CB 1.423 43.501 42.059 0.032 0.000 1.227 3 L HN 0.083 nan 8.230 nan 0.000 0.417 4 R N 3.886 124.440 120.500 0.090 0.000 2.298 4 R HA 0.185 4.525 4.340 0.000 0.000 0.310 4 R C -1.672 174.686 176.300 0.097 0.000 1.068 4 R CA -1.565 54.610 56.100 0.125 0.000 0.957 4 R CB 0.780 31.224 30.300 0.239 0.000 1.003 4 R HN 0.322 nan 8.270 nan 0.000 0.454 5 P HA -0.164 nan 4.420 nan 0.000 0.216 5 P C 0.665 177.934 177.300 -0.052 0.000 1.150 5 P CA 1.010 64.113 63.100 0.004 0.000 0.837 5 P CB 0.260 31.959 31.700 -0.001 0.000 0.786 6 L N -3.543 117.619 121.223 -0.101 0.000 2.591 6 L HA 0.135 4.475 4.340 0.000 0.000 0.228 6 L C 1.261 177.708 176.870 -0.704 0.000 1.133 6 L CA 1.194 55.816 54.840 -0.364 0.000 0.880 6 L CB -0.982 40.819 42.059 -0.430 0.000 1.033 6 L HN -0.079 nan 8.230 nan 0.000 0.450 7 F N -1.361 118.589 119.950 -0.000 0.000 2.009 7 F HA 0.144 4.671 4.527 -0.000 0.000 0.228 7 F C 2.143 177.943 175.800 -0.000 0.000 1.168 7 F CA -0.180 57.820 58.000 -0.000 0.000 1.286 7 F CB -0.384 38.616 39.000 -0.000 0.000 1.725 7 F HN -0.236 nan 8.300 nan 0.000 0.418 8 E N 0.892 121.217 120.200 0.209 0.000 2.058 8 E HA -0.203 4.147 4.350 0.000 0.000 0.194 8 E C 1.820 178.456 176.600 0.060 0.000 0.997 8 E CA 1.479 57.943 56.400 0.108 0.000 0.801 8 E CB -0.235 29.514 29.700 0.081 0.000 0.746 8 E HN 0.032 nan 8.360 nan 0.000 0.450 9 K N 0.515 120.942 120.400 0.045 0.000 2.211 9 K HA -0.076 4.244 4.320 0.000 0.000 0.204 9 K C 1.078 177.678 176.600 -0.001 0.000 1.047 9 K CA 1.186 57.483 56.287 0.016 0.000 0.935 9 K CB 0.127 32.632 32.500 0.007 0.000 0.728 9 K HN 0.008 nan 8.250 nan 0.000 0.452 10 K N -0.512 119.880 120.400 -0.012 0.000 2.399 10 K HA 0.189 4.509 4.320 0.000 0.000 0.204 10 K C -0.364 176.231 176.600 -0.009 0.000 1.023 10 K CA 0.163 56.432 56.287 -0.029 0.000 1.127 10 K CB 0.749 33.203 32.500 -0.076 0.000 0.856 10 K HN -0.081 nan 8.250 nan 0.000 0.514 11 S N 1.084 116.795 115.700 0.018 0.000 3.641 11 S HA -0.142 4.328 4.470 0.000 0.000 0.346 11 S C -0.214 174.413 174.600 0.046 0.000 1.074 11 S CA 0.535 58.754 58.200 0.032 0.000 1.026 11 S CB -1.410 61.800 63.200 0.018 0.000 0.908 11 S HN 0.327 nan 8.310 nan 0.000 0.479 12 L N 0.556 121.823 121.223 0.073 0.000 2.346 12 L HA 0.566 4.906 4.340 0.000 0.000 0.276 12 L C 0.786 177.824 176.870 0.279 0.000 1.006 12 L CA -0.699 54.213 54.840 0.119 0.000 0.817 12 L CB 1.549 43.622 42.059 0.022 0.000 1.272 12 L HN 0.207 nan 8.230 nan 0.000 0.421 13 E N 0.867 121.208 120.200 0.236 0.000 2.950 13 E HA 0.725 5.075 4.350 0.000 0.000 0.234 13 E C -0.337 176.371 176.600 0.179 0.000 0.936 13 E CA -0.958 55.551 56.400 0.181 0.000 1.114 13 E CB 1.548 31.290 29.700 0.071 0.000 1.555 13 E HN 0.665 nan 8.360 nan 0.000 0.488 14 G N 0.300 109.098 108.800 -0.002 0.000 2.684 14 G HA2 0.374 4.334 3.960 0.000 0.000 0.289 14 G HA3 0.374 4.334 3.960 0.000 0.000 0.289 14 G C -0.907 173.992 174.900 -0.002 0.000 1.416 14 G CA -0.613 44.486 45.100 -0.002 0.000 1.235 14 G HN 0.138 nan 8.290 nan 0.000 0.576 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535