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 1j4p_1_B DATA FIRST_RESID 165 DATA SEQUENCE KKMTFQXPTD PLE 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 165 K HA 0.000 4.296 4.320 -0.041 0.000 0.191 165 K C 0.000 176.559 176.600 -0.069 0.000 0.988 165 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 165 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 166 K N -0.758 119.603 120.400 -0.066 0.000 11.208 166 K HA -0.339 3.940 4.320 -0.068 0.000 0.528 166 K C -0.985 175.548 176.600 -0.110 0.000 0.393 166 K CA 2.183 58.419 56.287 -0.086 0.000 1.921 166 K CB -0.639 31.799 32.500 -0.103 0.000 0.787 166 K HN -0.134 8.086 8.250 -0.050 0.000 1.252 167 M N 0.217 119.716 119.600 -0.168 0.000 4.670 167 M HA 0.022 4.425 4.480 -0.128 0.000 0.540 167 M C -1.901 174.191 176.300 -0.347 0.000 2.001 167 M CA 0.257 55.434 55.300 -0.205 0.000 0.488 167 M CB 1.294 33.771 32.600 -0.205 0.000 3.002 167 M HN 0.046 8.202 8.290 -0.185 0.024 0.600 168 T N 2.753 117.181 114.554 -0.209 0.000 3.826 168 T HA -0.034 4.137 4.350 -0.299 0.000 0.239 168 T C 0.461 175.178 174.700 0.029 0.000 1.007 168 T CA -0.945 61.064 62.100 -0.153 0.000 1.171 168 T CB -1.637 67.212 68.868 -0.033 0.000 1.153 168 T HN 0.097 8.259 8.240 -0.130 0.000 0.854 169 F N 3.643 123.593 119.950 -0.000 0.000 2.447 169 F HA -0.151 4.376 4.527 -0.000 0.000 0.339 169 F C 0.003 175.803 175.800 -0.000 0.000 1.196 169 F CA -2.225 55.775 58.000 -0.000 0.000 0.969 169 F CB -2.199 36.800 39.000 -0.000 0.000 1.106 169 F HN 0.005 7.760 8.300 -0.856 0.031 0.594 173 T N -0.712 113.834 114.554 -0.013 0.000 3.273 173 T HA -0.015 4.325 4.350 -0.016 0.000 0.254 173 T C -0.682 174.010 174.700 -0.013 0.000 1.002 173 T CA -0.871 61.224 62.100 -0.009 0.000 0.913 173 T CB 0.153 69.025 68.868 0.007 0.000 1.056 173 T HN -0.240 8.007 8.240 0.011 0.000 0.576 174 D N 1.336 121.720 120.400 -0.027 0.000 4.288 174 D HA -0.163 4.458 4.640 -0.033 0.000 0.234 174 D C -1.470 174.827 176.300 -0.006 0.000 1.054 174 D CA -0.184 53.802 54.000 -0.023 0.000 1.227 174 D CB 0.540 41.327 40.800 -0.022 0.000 0.788 174 D HN -0.130 8.113 8.370 -0.045 0.100 0.393 175 P HA 0.008 4.437 4.420 0.016 0.000 0.252 175 P C -1.075 176.229 177.300 0.007 0.000 1.694 175 P CA -0.085 63.022 63.100 0.013 0.000 1.163 175 P CB -0.518 31.196 31.700 0.024 0.000 1.934 176 L N 3.183 124.408 121.223 0.004 0.000 2.410 176 L HA -0.019 4.321 4.340 0.001 0.000 0.273 176 L C 0.191 177.064 176.870 0.005 0.000 1.152 176 L CA 0.952 55.793 54.840 0.003 0.000 0.855 176 L CB 0.254 42.313 42.059 0.001 0.000 1.129 176 L HN -0.012 8.191 8.230 0.004 0.030 0.463 177 E N 0.000 120.202 120.200 0.004 0.000 0.000 177 E HA 0.000 4.353 4.350 0.004 0.000 0.000 177 E CA 0.000 56.403 56.400 0.005 0.000 0.000 177 E CB 0.000 29.704 29.700 0.007 0.000 0.000 177 E HN 0.000 8.362 8.360 0.003 0.000 0.000