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 2pr9_1_P DATA FIRST_RESID 1 DATA SEQUENCE DEEYGYECLD 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 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.204 176.300 -0.160 0.000 2.045 1 D CA 0.000 53.945 54.000 -0.091 0.000 0.868 1 D CB 0.000 40.761 40.800 -0.064 0.000 0.688 2 E N -0.134 119.946 120.200 -0.200 0.000 4.161 2 E HA 0.154 4.504 4.350 -0.000 0.000 0.171 2 E C -0.743 175.697 176.600 -0.266 0.000 1.256 2 E CA -0.278 55.870 56.400 -0.419 0.000 0.777 2 E CB 1.312 30.643 29.700 -0.614 0.000 2.798 2 E HN 0.515 nan 8.360 nan 0.000 0.642 3 E N -1.642 118.474 120.200 -0.140 0.000 4.528 3 E HA -0.040 4.310 4.350 -0.000 0.000 0.390 3 E C -0.653 176.045 176.600 0.163 0.000 0.596 3 E CA 0.248 56.695 56.400 0.078 0.000 1.567 3 E CB -1.420 28.293 29.700 0.022 0.000 1.916 3 E HN 0.421 nan 8.360 nan 0.000 0.296 4 Y N 0.180 120.444 120.300 -0.060 0.000 3.307 4 Y HA 0.479 5.029 4.550 0.000 0.000 0.183 4 Y C 0.982 176.801 175.900 -0.135 0.000 0.998 4 Y CA 1.723 59.759 58.100 -0.106 0.000 1.715 4 Y CB 1.009 39.383 38.460 -0.143 0.000 1.432 4 Y HN 0.689 nan 8.280 nan 0.000 0.339 5 G N 0.554 109.243 108.800 -0.185 0.000 2.754 5 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 5 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 5 G C -1.002 173.879 174.900 -0.031 0.000 1.121 5 G CA -0.166 44.736 45.100 -0.331 0.000 0.954 5 G HN 0.234 nan 8.290 nan 0.000 0.511 6 Y N -0.359 119.975 120.300 0.057 0.000 2.630 6 Y HA 0.702 5.252 4.550 -0.000 0.000 0.337 6 Y C 0.483 176.390 175.900 0.012 0.000 1.051 6 Y CA -0.986 57.130 58.100 0.026 0.000 1.121 6 Y CB 1.315 39.786 38.460 0.019 0.000 1.299 6 Y HN 0.171 nan 8.280 nan 0.000 0.498 7 E N 0.282 120.577 120.200 0.159 0.000 2.214 7 E HA 0.189 4.539 4.350 -0.000 0.000 0.274 7 E C -0.745 175.906 176.600 0.085 0.000 0.977 7 E CA -0.665 55.786 56.400 0.085 0.000 0.827 7 E CB 2.052 31.770 29.700 0.030 0.000 1.130 7 E HN 0.666 nan 8.360 nan 0.000 0.394 8 C N 2.923 122.255 119.300 0.053 0.000 2.563 8 C HA 0.122 4.582 4.460 -0.000 0.000 0.411 8 C C 0.126 175.131 174.990 0.025 0.000 1.386 8 C CA -0.199 58.839 59.018 0.033 0.000 1.703 8 C CB -1.076 26.678 27.740 0.022 0.000 2.596 8 C HN 0.511 nan 8.230 nan 0.000 0.605 9 L N 6.845 128.078 121.223 0.016 0.000 2.305 9 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 9 L C -0.060 176.812 176.870 0.003 0.000 1.013 9 L CA 0.152 54.998 54.840 0.011 0.000 0.819 9 L CB 1.037 43.103 42.059 0.011 0.000 1.227 9 L HN 0.754 nan 8.230 nan 0.000 0.417 10 D N 0.000 120.402 120.400 0.003 0.000 6.856 10 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 10 D CA 0.000 54.000 54.000 0.000 0.000 0.868 10 D CB 0.000 40.800 40.800 0.001 0.000 0.688 10 D HN 0.000 nan 8.370 nan 0.000 0.683