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 3lu9_1_D DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 0.884 109.693 108.800 0.015 0.000 2.168 2 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.263 2 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.263 2 G C -0.324 174.590 174.900 0.023 0.000 0.977 2 G CA 0.725 45.834 45.100 0.015 0.000 0.659 2 G HN 1.346 nan 8.290 nan 0.000 0.533 3 L N 0.699 121.940 121.223 0.029 0.000 2.298 3 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 3 L C 0.739 177.643 176.870 0.056 0.000 1.013 3 L CA -0.897 53.968 54.840 0.041 0.000 0.824 3 L CB 1.324 43.402 42.059 0.031 0.000 1.221 3 L HN 0.080 nan 8.230 nan 0.000 0.418 4 R N 3.863 124.418 120.500 0.090 0.000 2.308 4 R HA 0.231 4.570 4.340 -0.000 0.000 0.305 4 R C -1.649 174.712 176.300 0.101 0.000 1.053 4 R CA -1.614 54.561 56.100 0.124 0.000 0.957 4 R CB 0.936 31.375 30.300 0.231 0.000 1.022 4 R HN 0.297 nan 8.270 nan 0.000 0.461 5 P HA -0.166 nan 4.420 nan 0.000 0.216 5 P C 0.608 177.880 177.300 -0.046 0.000 1.150 5 P CA 1.344 64.449 63.100 0.008 0.000 0.843 5 P CB 0.235 31.936 31.700 0.001 0.000 0.787 6 L N -4.136 117.035 121.223 -0.087 0.000 2.592 6 L HA 0.112 4.452 4.340 -0.000 0.000 0.227 6 L C 1.256 177.696 176.870 -0.717 0.000 1.127 6 L CA 0.418 55.038 54.840 -0.366 0.000 0.884 6 L CB -0.200 41.604 42.059 -0.425 0.000 1.065 6 L HN -0.044 nan 8.230 nan 0.000 0.457 7 F N -0.738 119.212 119.950 -0.000 0.000 2.009 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.228 7 F C 2.169 177.969 175.800 -0.000 0.000 1.168 7 F CA -0.225 57.775 58.000 -0.000 0.000 1.286 7 F CB -0.263 38.736 39.000 -0.000 0.000 1.725 7 F HN -0.293 nan 8.300 nan 0.000 0.418 8 E N 0.921 121.245 120.200 0.206 0.000 2.085 8 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 8 E C 1.811 178.446 176.600 0.059 0.000 0.994 8 E CA 1.202 57.666 56.400 0.107 0.000 0.801 8 E CB -0.163 29.586 29.700 0.082 0.000 0.743 8 E HN 0.064 nan 8.360 nan 0.000 0.453 9 K N 0.470 120.897 120.400 0.045 0.000 2.283 9 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 9 K C 1.122 177.722 176.600 -0.000 0.000 1.048 9 K CA 0.935 57.232 56.287 0.017 0.000 0.948 9 K CB 0.077 32.582 32.500 0.009 0.000 0.742 9 K HN 0.118 nan 8.250 nan 0.000 0.458 10 K N 0.204 120.598 120.400 -0.011 0.000 2.373 10 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 10 K C -0.208 176.386 176.600 -0.009 0.000 1.025 10 K CA -0.009 56.260 56.287 -0.030 0.000 1.115 10 K CB 0.578 33.030 32.500 -0.081 0.000 0.858 10 K HN -0.116 nan 8.250 nan 0.000 0.525 11 S N 0.929 116.640 115.700 0.018 0.000 3.641 11 S HA -0.158 4.312 4.470 -0.000 0.000 0.346 11 S C -0.178 174.449 174.600 0.046 0.000 1.074 11 S CA 0.544 58.763 58.200 0.032 0.000 1.026 11 S CB -1.534 61.676 63.200 0.018 0.000 0.908 11 S HN 0.329 nan 8.310 nan 0.000 0.479 12 L N 0.561 121.828 121.223 0.074 0.000 2.346 12 L HA 0.536 4.876 4.340 -0.000 0.000 0.274 12 L C 0.849 177.880 176.870 0.267 0.000 1.007 12 L CA -0.703 54.210 54.840 0.122 0.000 0.818 12 L CB 1.476 43.559 42.059 0.039 0.000 1.284 12 L HN 0.218 nan 8.230 nan 0.000 0.424 13 E N 0.687 121.019 120.200 0.220 0.000 3.262 13 E HA 0.802 5.152 4.350 -0.000 0.000 0.257 13 E C -0.174 176.541 176.600 0.191 0.000 1.195 13 E CA -0.522 55.982 56.400 0.172 0.000 1.160 13 E CB 1.433 31.174 29.700 0.069 0.000 1.416 13 E HN 0.743 nan 8.360 nan 0.000 0.630 14 G N 0.000 108.798 108.800 -0.003 0.000 5.446 14 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925