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 2rnx_1_B DATA FIRST_RESID 31 DATA SEQUENCE STGGVXKPHR YKC 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 31 S HA 0.000 4.472 4.470 0.003 0.000 0.327 31 S C 0.000 174.602 174.600 0.003 0.000 1.055 31 S CA 0.000 58.202 58.200 0.003 0.000 1.107 31 S CB 0.000 63.201 63.200 0.002 0.000 0.593 32 T N 4.022 118.578 114.554 0.003 0.000 2.842 32 T HA 0.163 4.516 4.350 0.005 0.000 0.308 32 T C -0.254 174.449 174.700 0.005 0.000 1.041 32 T CA 0.038 62.140 62.100 0.004 0.000 0.964 32 T CB 0.555 69.425 68.868 0.003 0.000 0.972 32 T HN -0.333 7.909 8.240 0.003 0.000 0.460 33 G N 4.258 113.062 108.800 0.007 0.000 2.432 33 G HA2 -0.068 3.895 3.960 0.005 0.000 0.239 33 G HA3 -0.068 3.898 3.960 0.010 0.000 0.239 33 G C -0.181 174.722 174.900 0.006 0.000 1.291 33 G CA -0.266 44.838 45.100 0.007 0.000 0.863 33 G HN 0.098 8.392 8.290 0.008 0.000 0.560 34 G N 1.454 110.256 108.800 0.003 0.000 2.720 34 G HA2 0.152 4.114 3.960 0.003 0.000 0.204 34 G HA3 0.152 4.112 3.960 -0.000 0.000 0.204 34 G C 0.726 175.625 174.900 -0.000 0.000 1.113 34 G CA 0.809 45.910 45.100 0.001 0.000 0.805 34 G HN 0.598 8.889 8.290 0.001 0.000 0.536 38 P HA -0.186 4.012 4.420 -0.370 0.000 0.247 38 P C -0.854 176.243 177.300 -0.337 0.000 1.115 38 P CA 0.612 63.496 63.100 -0.360 0.000 0.799 38 P CB 0.234 31.843 31.700 -0.151 0.000 0.721 39 H N 4.513 123.600 119.070 0.028 0.000 2.497 39 H HA 0.091 4.666 4.556 0.032 0.000 0.348 39 H C 0.153 175.514 175.328 0.055 0.000 1.335 39 H CA -0.709 55.362 56.048 0.039 0.000 1.395 39 H CB 1.278 31.064 29.762 0.041 0.000 1.658 39 H HN -0.237 7.647 8.280 -0.659 0.000 0.613 40 R N 0.509 121.134 120.500 0.209 0.000 2.629 40 R HA 0.296 4.711 4.340 0.125 0.000 0.275 40 R C -1.019 175.391 176.300 0.183 0.000 1.719 40 R CA -0.540 55.647 56.100 0.144 0.000 1.472 40 R CB -0.289 30.062 30.300 0.085 0.000 1.237 40 R HN 0.339 8.748 8.270 0.232 0.000 0.589 41 Y N 1.693 122.025 120.300 0.053 0.000 2.558 41 Y HA 0.086 4.649 4.550 0.021 0.000 0.273 41 Y C -0.238 175.674 175.900 0.020 0.000 1.100 41 Y CA 0.241 58.357 58.100 0.027 0.000 1.276 41 Y CB 1.335 39.803 38.460 0.013 0.000 1.196 41 Y HN -0.180 8.256 8.280 0.261 0.000 0.527 42 K N 1.491 121.828 120.400 -0.104 0.000 2.992 42 K HA 0.096 4.251 4.320 -0.275 0.000 0.178 42 K C -0.630 175.932 176.600 -0.062 0.000 1.122 42 K CA -0.563 55.612 56.287 -0.188 0.000 0.926 42 K CB -0.816 31.567 32.500 -0.196 0.000 1.121 42 K HN -0.030 8.260 8.250 0.066 0.000 0.610 43 C N 0.000 119.272 119.300 -0.047 0.000 0.000 43 C HA 0.000 4.459 4.460 -0.002 0.000 0.000 43 C CA 0.000 59.007 59.018 -0.019 0.000 0.000 43 C CB 0.000 27.733 27.740 -0.012 0.000 0.000 43 C HN 0.000 8.193 8.230 -0.061 0.000 0.000