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 2hrp_1_Q DATA FIRST_RESID 36 DATA SEQUENCE MSLPGRWKPK 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 176.450 176.300 0.250 0.000 1.140 36 M CA 0.000 55.395 55.300 0.158 0.000 0.988 36 M CB 0.000 32.658 32.600 0.096 0.000 1.302 37 S N 1.557 117.347 115.700 0.151 0.000 2.554 37 S HA 0.846 5.316 4.470 0.000 0.000 0.278 37 S C -1.007 173.672 174.600 0.131 0.000 1.242 37 S CA -0.601 57.675 58.200 0.126 0.000 1.051 37 S CB 0.519 63.727 63.200 0.013 0.000 0.986 37 S HN 0.564 nan 8.310 nan 0.000 0.502 38 L N 4.045 125.361 121.223 0.155 0.000 2.401 38 L HA 0.415 4.755 4.340 0.000 0.000 0.263 38 L C -2.549 174.369 176.870 0.079 0.000 1.004 38 L CA -2.191 52.722 54.840 0.122 0.000 0.881 38 L CB 1.619 43.775 42.059 0.162 0.000 1.219 38 L HN 0.491 nan 8.230 nan 0.000 0.441 39 P HA -0.038 nan 4.420 nan 0.000 0.259 39 P C 0.978 178.293 177.300 0.026 0.000 1.163 39 P CA 0.988 64.099 63.100 0.019 0.000 0.760 39 P CB 0.618 32.326 31.700 0.014 0.000 0.762 40 G N 3.093 111.902 108.800 0.014 0.000 2.155 40 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 40 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 40 G C 0.829 175.754 174.900 0.042 0.000 0.983 40 G CA 0.514 45.625 45.100 0.019 0.000 0.676 40 G HN 0.576 nan 8.290 nan 0.000 0.528 41 R N -2.642 117.900 120.500 0.070 0.000 2.871 41 R HA 0.281 4.621 4.340 0.000 0.000 0.176 41 R C 0.419 176.857 176.300 0.230 0.000 0.830 41 R CA 0.293 56.467 56.100 0.123 0.000 1.160 41 R CB 0.686 31.058 30.300 0.120 0.000 1.614 41 R HN 0.427 nan 8.270 nan 0.000 0.596 42 W N 2.027 123.327 121.300 -0.000 0.000 3.425 42 W HA 0.480 5.140 4.660 -0.000 0.000 0.318 42 W C -1.984 174.535 176.519 -0.000 0.000 1.201 42 W CA -0.725 56.620 57.345 -0.000 0.000 1.212 42 W CB 2.009 31.469 29.460 -0.000 0.000 1.355 42 W HN -0.230 nan 8.180 nan 0.000 0.515 43 K N 6.307 126.024 120.400 -1.138 0.000 2.545 43 K HA 0.516 4.836 4.320 0.000 0.000 0.252 43 K C -2.774 173.148 176.600 -1.130 0.000 0.948 43 K CA -1.301 54.490 56.287 -0.828 0.000 0.827 43 K CB 1.882 34.106 32.500 -0.460 0.000 1.128 43 K HN 0.011 nan 8.250 nan 0.000 0.429 44 P HA 0.147 nan 4.420 nan 0.000 0.271 44 P C -0.549 176.636 177.300 -0.191 0.000 1.218 44 P CA -0.221 62.746 63.100 -0.221 0.000 0.780 44 P CB 0.655 32.386 31.700 0.052 0.000 0.901 45 K N 0.000 120.350 120.400 -0.084 0.000 2.780 45 K HA 0.000 4.320 4.320 0.000 0.000 0.191 45 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 45 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 45 K HN 0.000 nan 8.250 nan 0.000 0.543