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 1hxf_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 1.618 110.427 108.800 0.015 0.000 2.186 2 G HA2 -0.220 3.743 3.960 0.004 0.000 0.266 2 G HA3 -0.220 3.743 3.960 0.004 0.000 0.266 2 G C -0.218 174.697 174.900 0.024 0.000 0.982 2 G CA 0.826 45.935 45.100 0.016 0.000 0.670 2 G HN 1.405 nan 8.290 nan 0.000 0.533 3 L N 0.986 122.227 121.223 0.030 0.000 2.264 3 L HA 0.453 4.796 4.340 0.004 0.000 0.287 3 L C 0.999 177.903 176.870 0.057 0.000 1.039 3 L CA -0.886 53.979 54.840 0.041 0.000 0.829 3 L CB 0.929 43.008 42.059 0.032 0.000 1.211 3 L HN 0.100 nan 8.230 nan 0.000 0.427 4 R N 3.801 124.355 120.500 0.090 0.000 2.491 4 R HA 0.146 4.489 4.340 0.004 0.000 0.283 4 R C -1.511 174.851 176.300 0.104 0.000 1.072 4 R CA -1.515 54.662 56.100 0.128 0.000 1.048 4 R CB 0.541 30.984 30.300 0.238 0.000 0.983 4 R HN 0.311 nan 8.270 nan 0.000 0.450 5 P HA -0.117 nan 4.420 nan 0.000 0.217 5 P C 0.626 177.904 177.300 -0.036 0.000 1.150 5 P CA 0.986 64.096 63.100 0.016 0.000 0.832 5 P CB 0.258 31.963 31.700 0.009 0.000 0.787 6 L N -3.369 117.802 121.223 -0.086 0.000 2.592 6 L HA 0.212 4.555 4.340 0.004 0.000 0.227 6 L C 1.368 177.840 176.870 -0.665 0.000 1.127 6 L CA 0.822 55.451 54.840 -0.352 0.000 0.884 6 L CB -1.142 40.672 42.059 -0.409 0.000 1.065 6 L HN -0.114 nan 8.230 nan 0.000 0.457 7 F N -0.958 118.992 119.950 -0.000 0.000 2.083 7 F HA 0.158 4.685 4.527 -0.000 0.000 0.225 7 F C 2.149 177.949 175.800 -0.000 0.000 1.146 7 F CA -0.189 57.812 58.000 -0.000 0.000 1.267 7 F CB -0.395 38.605 39.000 -0.000 0.000 1.684 7 F HN -0.218 nan 8.300 nan 0.000 0.436 8 E N 1.154 121.485 120.200 0.218 0.000 2.049 8 E HA -0.186 4.167 4.350 0.004 0.000 0.198 8 E C 1.854 178.490 176.600 0.061 0.000 1.007 8 E CA 1.566 58.032 56.400 0.111 0.000 0.809 8 E CB -0.304 29.448 29.700 0.085 0.000 0.749 8 E HN 0.083 nan 8.360 nan 0.000 0.450 9 K N 0.488 120.915 120.400 0.044 0.000 2.218 9 K HA -0.150 4.172 4.320 0.004 0.000 0.205 9 K C 1.331 177.931 176.600 -0.001 0.000 1.046 9 K CA 1.251 57.548 56.287 0.016 0.000 0.933 9 K CB -0.087 32.417 32.500 0.006 0.000 0.728 9 K HN 0.149 nan 8.250 nan 0.000 0.454 10 K N -0.191 120.201 120.400 -0.014 0.000 2.387 10 K HA 0.094 4.417 4.320 0.004 0.000 0.203 10 K C 0.079 176.671 176.600 -0.014 0.000 1.030 10 K CA -0.019 56.250 56.287 -0.031 0.000 1.099 10 K CB 0.746 33.201 32.500 -0.075 0.000 0.863 10 K HN -0.076 nan 8.250 nan 0.000 0.529 11 S N 1.220 116.927 115.700 0.013 0.000 3.706 11 S HA -0.142 4.331 4.470 0.004 0.000 0.363 11 S C -0.286 174.336 174.600 0.038 0.000 0.999 11 S CA 0.252 58.470 58.200 0.029 0.000 1.143 11 S CB -1.236 61.975 63.200 0.018 0.000 0.902 11 S HN 0.266 nan 8.310 nan 0.000 0.476 12 L N 1.198 122.456 121.223 0.058 0.000 2.334 12 L HA 0.624 4.966 4.340 0.004 0.000 0.273 12 L C 0.785 177.802 176.870 0.244 0.000 1.013 12 L CA -0.887 54.009 54.840 0.093 0.000 0.816 12 L CB 1.558 43.611 42.059 -0.010 0.000 1.278 12 L HN 0.338 nan 8.230 nan 0.000 0.431 13 E N 1.755 122.088 120.200 0.221 0.000 2.601 13 E HA 0.416 4.768 4.350 0.004 0.000 0.250 13 E C 0.078 176.814 176.600 0.227 0.000 1.099 13 E CA -0.953 55.558 56.400 0.185 0.000 0.968 13 E CB 1.444 31.195 29.700 0.084 0.000 1.290 13 E HN 0.447 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.004 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 37.998 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494