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 3hk6_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLKG 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 0.000 174.995 174.990 0.009 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 1.228 110.034 108.800 0.009 0.000 2.166 2 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.260 2 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.260 2 G C -0.350 174.559 174.900 0.015 0.000 0.986 2 G CA 0.740 45.844 45.100 0.007 0.000 0.683 2 G HN 1.377 nan 8.290 nan 0.000 0.527 3 L N 0.653 121.890 121.223 0.024 0.000 2.295 3 L HA 0.449 4.788 4.340 -0.001 0.000 0.281 3 L C 0.776 177.680 176.870 0.056 0.000 1.018 3 L CA -0.898 53.964 54.840 0.037 0.000 0.841 3 L CB 1.197 43.275 42.059 0.031 0.000 1.218 3 L HN 0.093 nan 8.230 nan 0.000 0.424 4 R N 4.699 125.251 120.500 0.087 0.000 2.288 4 R HA 0.125 4.464 4.340 -0.001 0.000 0.330 4 R C -1.434 174.955 176.300 0.147 0.000 1.069 4 R CA -1.485 54.699 56.100 0.139 0.000 0.941 4 R CB 0.473 30.897 30.300 0.207 0.000 0.998 4 R HN 0.363 nan 8.270 nan 0.000 0.452 5 P HA -0.180 nan 4.420 nan 0.000 0.223 5 P C 0.613 177.922 177.300 0.014 0.000 1.144 5 P CA 1.266 64.394 63.100 0.047 0.000 0.783 5 P CB 0.278 31.997 31.700 0.032 0.000 0.771 6 L N -3.598 117.643 121.223 0.030 0.000 2.667 6 L HA 0.222 4.562 4.340 -0.001 0.000 0.232 6 L C 1.349 177.909 176.870 -0.516 0.000 1.138 6 L CA 0.214 54.936 54.840 -0.196 0.000 0.921 6 L CB -0.077 41.870 42.059 -0.187 0.000 1.180 6 L HN -0.117 nan 8.230 nan 0.000 0.487 7 F N -1.144 118.806 119.950 -0.000 0.000 1.901 7 F HA 0.092 4.619 4.527 -0.000 0.000 0.239 7 F C 2.043 177.843 175.800 -0.000 0.000 1.133 7 F CA -0.139 57.861 58.000 -0.000 0.000 1.271 7 F CB 0.260 39.260 39.000 -0.000 0.000 1.652 7 F HN -0.247 nan 8.300 nan 0.000 0.543 8 E N 1.037 121.358 120.200 0.201 0.000 2.152 8 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 8 E C 1.761 178.397 176.600 0.060 0.000 0.983 8 E CA 1.072 57.536 56.400 0.107 0.000 0.818 8 E CB -0.088 29.661 29.700 0.081 0.000 0.758 8 E HN 0.269 nan 8.360 nan 0.000 0.467 9 K N 0.530 120.958 120.400 0.048 0.000 1.991 9 K HA -0.016 4.303 4.320 -0.001 0.000 0.207 9 K C 1.446 178.045 176.600 -0.001 0.000 1.045 9 K CA 0.818 57.116 56.287 0.019 0.000 0.937 9 K CB -0.071 32.437 32.500 0.013 0.000 0.720 9 K HN -0.074 nan 8.250 nan 0.000 0.438 10 K N 1.371 121.756 120.400 -0.025 0.000 2.616 10 K HA 0.042 4.362 4.320 -0.001 0.000 0.192 10 K C 0.170 176.753 176.600 -0.029 0.000 1.031 10 K CA 0.274 56.531 56.287 -0.050 0.000 1.004 10 K CB -0.484 31.949 32.500 -0.113 0.000 0.810 10 K HN 0.094 nan 8.250 nan 0.000 0.497 11 S N 0.321 116.023 115.700 0.003 0.000 3.559 11 S HA -0.193 4.277 4.470 -0.001 0.000 0.369 11 S C -0.252 174.362 174.600 0.024 0.000 0.987 11 S CA 0.367 58.578 58.200 0.019 0.000 1.187 11 S CB -1.071 62.135 63.200 0.010 0.000 0.914 11 S HN 0.295 nan 8.310 nan 0.000 0.480 12 L N 0.688 121.935 121.223 0.039 0.000 2.409 12 L HA 0.568 4.908 4.340 -0.001 0.000 0.272 12 L C -0.045 176.928 176.870 0.171 0.000 0.980 12 L CA -0.111 54.748 54.840 0.032 0.000 0.826 12 L CB 1.437 43.439 42.059 -0.094 0.000 1.268 12 L HN 0.091 nan 8.230 nan 0.000 0.407 13 K N 2.062 122.560 120.400 0.164 0.000 2.419 13 K HA 0.915 5.235 4.320 -0.001 0.000 0.246 13 K C -0.064 176.696 176.600 0.266 0.000 1.037 13 K CA -0.366 56.044 56.287 0.205 0.000 0.982 13 K CB 0.991 33.551 32.500 0.099 0.000 1.283 13 K HN 0.829 nan 8.250 nan 0.000 0.500 14 G N 0.000 108.799 108.800 -0.001 0.000 5.446 14 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 14 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925