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 1xmn_1_G 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 0.000 174.997 174.990 0.012 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 0.996 109.805 108.800 0.014 0.000 2.189 2 G HA2 -0.209 3.751 3.960 0.000 0.000 0.267 2 G HA3 -0.209 3.751 3.960 0.000 0.000 0.267 2 G C -0.276 174.638 174.900 0.022 0.000 0.975 2 G CA 0.742 45.850 45.100 0.014 0.000 0.644 2 G HN 1.373 nan 8.290 nan 0.000 0.537 3 L N 1.069 122.309 121.223 0.029 0.000 2.295 3 L HA 0.446 4.786 4.340 0.000 0.000 0.281 3 L C 0.850 177.753 176.870 0.056 0.000 1.018 3 L CA -0.909 53.955 54.840 0.040 0.000 0.841 3 L CB 1.098 43.176 42.059 0.031 0.000 1.218 3 L HN 0.094 nan 8.230 nan 0.000 0.424 4 R N 3.806 124.359 120.500 0.088 0.000 2.401 4 R HA 0.100 4.440 4.340 0.000 0.000 0.299 4 R C -1.568 174.797 176.300 0.108 0.000 1.064 4 R CA -1.477 54.699 56.100 0.128 0.000 1.000 4 R CB 0.501 30.941 30.300 0.233 0.000 0.973 4 R HN 0.310 nan 8.270 nan 0.000 0.438 5 P HA -0.175 nan 4.420 nan 0.000 0.216 5 P C 0.621 177.903 177.300 -0.030 0.000 1.150 5 P CA 1.329 64.440 63.100 0.018 0.000 0.843 5 P CB 0.220 31.926 31.700 0.011 0.000 0.787 6 L N -3.973 117.214 121.223 -0.059 0.000 2.592 6 L HA 0.127 4.467 4.340 0.000 0.000 0.227 6 L C 1.164 177.650 176.870 -0.640 0.000 1.127 6 L CA 0.387 55.041 54.840 -0.309 0.000 0.884 6 L CB -0.180 41.657 42.059 -0.369 0.000 1.065 6 L HN -0.026 nan 8.230 nan 0.000 0.457 7 F N -1.019 118.931 119.950 -0.000 0.000 1.939 7 F HA 0.108 4.635 4.527 -0.000 0.000 0.225 7 F C 2.081 177.881 175.800 -0.000 0.000 1.213 7 F CA -0.289 57.711 58.000 -0.000 0.000 1.303 7 F CB -0.068 38.932 39.000 -0.000 0.000 1.808 7 F HN -0.294 nan 8.300 nan 0.000 0.329 8 E N 1.038 121.367 120.200 0.215 0.000 2.118 8 E HA -0.165 4.185 4.350 0.000 0.000 0.195 8 E C 1.516 178.153 176.600 0.062 0.000 0.992 8 E CA 1.373 57.839 56.400 0.110 0.000 0.804 8 E CB -0.241 29.509 29.700 0.083 0.000 0.741 8 E HN 0.260 nan 8.360 nan 0.000 0.458 9 K N 0.091 120.520 120.400 0.048 0.000 2.486 9 K HA 0.033 4.353 4.320 0.000 0.000 0.194 9 K C 0.745 177.344 176.600 -0.002 0.000 1.033 9 K CA 0.579 56.877 56.287 0.018 0.000 1.004 9 K CB 0.270 32.777 32.500 0.012 0.000 0.798 9 K HN 0.004 nan 8.250 nan 0.000 0.495 10 K N -0.120 120.274 120.400 -0.010 0.000 2.469 10 K HA 0.151 4.471 4.320 0.000 0.000 0.204 10 K C -0.315 176.277 176.600 -0.012 0.000 1.047 10 K CA 0.003 56.272 56.287 -0.031 0.000 1.072 10 K CB 1.175 33.628 32.500 -0.079 0.000 0.863 10 K HN -0.139 nan 8.250 nan 0.000 0.530 11 S N 1.211 116.920 115.700 0.015 0.000 3.641 11 S HA -0.153 4.317 4.470 0.000 0.000 0.346 11 S C -0.179 174.444 174.600 0.039 0.000 1.074 11 S CA 0.578 58.794 58.200 0.028 0.000 1.026 11 S CB -1.360 61.849 63.200 0.015 0.000 0.908 11 S HN 0.339 nan 8.310 nan 0.000 0.479 12 L N 0.579 121.839 121.223 0.062 0.000 2.346 12 L HA 0.530 4.870 4.340 0.000 0.000 0.276 12 L C 0.828 177.848 176.870 0.251 0.000 1.006 12 L CA -0.656 54.243 54.840 0.099 0.000 0.817 12 L CB 1.509 43.566 42.059 -0.002 0.000 1.272 12 L HN 0.201 nan 8.230 nan 0.000 0.421 13 E N 0.838 121.164 120.200 0.210 0.000 3.262 13 E HA 0.690 5.040 4.350 0.000 0.000 0.257 13 E C 0.021 176.753 176.600 0.220 0.000 1.195 13 E CA -0.051 56.456 56.400 0.178 0.000 1.160 13 E CB 1.062 30.810 29.700 0.080 0.000 1.416 13 E HN 0.766 nan 8.360 nan 0.000 0.630 14 G N 0.000 108.799 108.800 -0.002 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 45.099 45.100 -0.002 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925