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_A 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 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 0.529 109.336 108.800 0.011 0.000 2.233 2 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.270 2 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.270 2 G C -0.504 174.405 174.900 0.016 0.000 1.011 2 G CA 0.941 46.047 45.100 0.009 0.000 0.762 2 G HN 1.374 nan 8.290 nan 0.000 0.511 3 L N -0.432 120.805 121.223 0.024 0.000 2.376 3 L HA 0.539 4.879 4.340 -0.001 0.000 0.275 3 L C 0.516 177.418 176.870 0.053 0.000 0.987 3 L CA -0.948 53.914 54.840 0.036 0.000 0.828 3 L CB 1.822 43.899 42.059 0.030 0.000 1.249 3 L HN 0.051 nan 8.230 nan 0.000 0.409 4 R N 3.645 124.195 120.500 0.084 0.000 2.202 4 R HA 0.241 4.580 4.340 -0.001 0.000 0.334 4 R C -1.710 174.667 176.300 0.128 0.000 1.036 4 R CA -1.674 54.503 56.100 0.128 0.000 0.878 4 R CB 1.025 31.445 30.300 0.200 0.000 1.067 4 R HN 0.293 nan 8.270 nan 0.000 0.457 5 P HA -0.247 nan 4.420 nan 0.000 0.219 5 P C 0.796 178.105 177.300 0.016 0.000 1.158 5 P CA 1.587 64.715 63.100 0.047 0.000 0.895 5 P CB 0.217 31.942 31.700 0.042 0.000 0.792 6 L N -4.646 116.594 121.223 0.028 0.000 2.567 6 L HA 0.092 4.431 4.340 -0.001 0.000 0.225 6 L C 1.487 178.091 176.870 -0.444 0.000 1.119 6 L CA 0.401 55.124 54.840 -0.195 0.000 0.871 6 L CB -0.096 41.812 42.059 -0.253 0.000 1.036 6 L HN -0.037 nan 8.230 nan 0.000 0.459 7 F N -0.865 119.085 119.950 -0.000 0.000 2.199 7 F HA 0.096 4.623 4.527 -0.000 0.000 0.244 7 F C 2.194 177.994 175.800 -0.000 0.000 1.027 7 F CA -0.144 57.856 58.000 -0.000 0.000 1.207 7 F CB -0.078 38.922 39.000 -0.000 0.000 1.500 7 F HN -0.282 nan 8.300 nan 0.000 0.622 8 E N 0.751 121.079 120.200 0.213 0.000 2.153 8 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 8 E C 1.563 178.199 176.600 0.061 0.000 0.988 8 E CA 1.072 57.537 56.400 0.107 0.000 0.811 8 E CB -0.165 29.584 29.700 0.081 0.000 0.746 8 E HN 0.042 nan 8.360 nan 0.000 0.466 9 K N 0.408 120.839 120.400 0.051 0.000 2.574 9 K HA -0.047 4.273 4.320 -0.001 0.000 0.193 9 K C 0.188 176.788 176.600 0.001 0.000 1.035 9 K CA 0.803 57.102 56.287 0.021 0.000 0.982 9 K CB 0.208 32.716 32.500 0.015 0.000 0.795 9 K HN -0.022 nan 8.250 nan 0.000 0.491 10 K N -1.915 118.484 120.400 -0.003 0.000 2.586 10 K HA 0.193 4.513 4.320 -0.001 0.000 0.198 10 K C 0.094 176.690 176.600 -0.006 0.000 1.170 10 K CA 0.439 56.715 56.287 -0.020 0.000 1.069 10 K CB 1.023 33.489 32.500 -0.057 0.000 0.944 10 K HN 0.005 nan 8.250 nan 0.000 0.572 11 S N 0.499 116.209 115.700 0.016 0.000 1.998 11 S HA -0.218 4.252 4.470 -0.001 0.000 0.225 11 S C 0.506 175.130 174.600 0.040 0.000 1.062 11 S CA 1.058 59.274 58.200 0.027 0.000 1.630 11 S CB -1.204 62.004 63.200 0.015 0.000 2.147 11 S HN 0.312 nan 8.310 nan 0.000 0.569 12 L N 2.938 124.175 121.223 0.022 0.000 2.742 12 L HA -0.057 4.283 4.340 -0.001 0.000 0.297 12 L C 0.783 177.739 176.870 0.143 0.000 1.238 12 L CA 1.445 56.305 54.840 0.033 0.000 0.895 12 L CB 0.091 42.114 42.059 -0.059 0.000 1.166 12 L HN 0.294 nan 8.230 nan 0.000 0.494 13 K N 1.373 121.869 120.400 0.160 0.000 2.450 13 K HA 0.932 5.252 4.320 -0.001 0.000 0.248 13 K C 0.141 176.923 176.600 0.304 0.000 1.056 13 K CA -0.402 56.014 56.287 0.215 0.000 0.974 13 K CB 1.406 33.968 32.500 0.104 0.000 1.334 13 K HN 0.729 nan 8.250 nan 0.000 0.516 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