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 2kto_1_A DATA FIRST_RESID 3 DATA SEQUENCE PAXXXXWTCI XAGVXVXASL CPXXKCXSRC 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 3 P HA 0.000 4.433 4.420 0.022 0.000 0.216 3 P C 0.000 177.321 177.300 0.035 0.000 1.155 3 P CA 0.000 63.117 63.100 0.029 0.000 0.800 3 P CB 0.000 31.719 31.700 0.032 0.000 0.726 10 T N 2.579 117.275 114.554 0.236 0.000 2.597 10 T HA -0.387 4.043 4.350 0.134 0.000 0.267 10 T C 1.083 175.839 174.700 0.094 0.000 1.053 10 T CA 3.064 65.245 62.100 0.135 0.000 1.165 10 T CB 0.249 69.171 68.868 0.090 0.000 0.863 10 T HN -0.349 8.035 8.240 0.241 0.000 0.427 11 C N -0.398 118.939 119.300 0.061 0.000 2.403 11 C HA -0.185 4.293 4.460 0.031 0.000 0.277 11 C C 1.867 176.881 174.990 0.040 0.000 1.248 11 C CA 1.426 60.464 59.018 0.033 0.000 1.762 11 C CB -1.062 26.681 27.740 0.004 0.000 2.014 11 C HN 0.022 8.285 8.230 0.055 0.000 0.486 15 G N 0.855 109.674 108.800 0.032 0.000 2.394 15 G HA2 -0.066 3.905 3.960 0.019 0.000 0.214 15 G HA3 -0.066 3.906 3.960 0.020 0.000 0.214 15 G C 0.414 175.328 174.900 0.024 0.000 1.176 15 G CA 0.872 45.986 45.100 0.023 0.000 0.786 15 G HN -0.303 8.009 8.290 0.037 0.000 0.533 21 S N 0.044 115.749 115.700 0.009 0.000 2.387 21 S HA -0.004 4.470 4.470 0.007 0.000 0.221 21 S C 0.829 175.433 174.600 0.006 0.000 1.041 21 S CA 2.340 60.545 58.200 0.007 0.000 0.959 21 S CB 0.748 63.952 63.200 0.007 0.000 0.843 21 S HN -0.141 8.042 8.310 0.009 0.132 0.488 22 L N -4.201 117.026 121.223 0.006 0.000 2.641 22 L HA 0.262 4.605 4.340 0.005 0.000 0.207 22 L C -0.166 176.707 176.870 0.005 0.000 1.049 22 L CA -0.325 54.518 54.840 0.005 0.000 0.866 22 L CB 1.433 43.495 42.059 0.005 0.000 1.264 22 L HN -0.906 7.328 8.230 0.007 0.000 0.483 23 C N 1.965 121.268 119.300 0.005 0.000 1.791 23 C HA -0.189 4.274 4.460 0.005 0.000 0.420 23 C C -0.164 174.829 174.990 0.005 0.000 1.537 23 C CA -0.936 58.085 59.018 0.005 0.000 1.508 23 C CB -2.166 25.578 27.740 0.006 0.000 2.765 23 C HN 0.040 8.273 8.230 0.006 0.000 0.582 31 R N 1.030 121.534 120.500 0.006 0.000 2.562 31 R HA 0.194 4.537 4.340 0.005 0.000 0.191 31 R C 0.008 176.310 176.300 0.004 0.000 0.835 31 R CA 1.375 57.478 56.100 0.005 0.000 1.036 31 R CB 0.951 31.254 30.300 0.005 0.000 1.437 31 R HN 0.129 8.402 8.270 0.005 0.000 0.654 32 C N 0.000 119.302 119.300 0.003 0.000 2.653 32 C HA 0.000 4.462 4.460 0.003 0.000 0.325 32 C CA 0.000 59.020 59.018 0.003 0.000 1.963 32 C CB 0.000 27.741 27.740 0.002 0.000 2.134 32 C HN 0.000 8.232 8.230 0.004 0.000 0.568