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 2zg0_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEEX L 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 54 G C 0.000 175.010 174.900 0.183 0.000 0.946 54 G CA 0.000 45.203 45.100 0.173 0.000 0.502 55 D N 1.085 121.502 120.400 0.028 0.000 2.423 55 D HA 0.002 4.646 4.640 0.006 0.000 0.248 55 D C -0.036 176.148 176.300 -0.193 0.000 1.145 55 D CA 0.227 54.169 54.000 -0.097 0.000 1.002 55 D CB -0.832 39.857 40.800 -0.185 0.000 0.883 55 D HN 0.069 nan 8.370 nan 0.000 0.513 56 F N 0.855 120.805 119.950 -0.000 0.000 2.384 56 F HA 0.190 4.717 4.527 -0.000 0.000 0.338 56 F C 1.331 177.131 175.800 -0.000 0.000 1.103 56 F CA -0.908 57.092 58.000 -0.000 0.000 1.157 56 F CB 0.820 39.821 39.000 -0.000 0.000 1.167 56 F HN -0.168 nan 8.300 nan 0.000 0.529 57 E N 3.247 123.534 120.200 0.144 0.000 2.392 57 E HA 0.005 4.359 4.350 0.006 0.000 0.264 57 E C -0.279 176.389 176.600 0.113 0.000 1.024 57 E CA -0.776 55.679 56.400 0.092 0.000 0.903 57 E CB 0.594 30.327 29.700 0.055 0.000 0.963 57 E HN 0.500 nan 8.360 nan 0.000 0.432 58 E N 4.434 124.678 120.200 0.074 0.000 2.465 58 E HA -0.040 4.313 4.350 0.006 0.000 0.260 58 E C 0.249 176.876 176.600 0.046 0.000 0.980 58 E CA 0.132 56.565 56.400 0.055 0.000 0.927 58 E CB 0.034 29.756 29.700 0.037 0.000 0.934 58 E HN 0.420 nan 8.360 nan 0.000 0.459 59 I N -0.923 119.667 120.570 0.034 0.000 2.797 59 I HA 0.405 4.579 4.170 0.006 0.000 0.310 59 I C -2.044 174.082 176.117 0.015 0.000 0.990 59 I CA -2.816 58.498 61.300 0.024 0.000 1.228 59 I CB -0.013 37.994 38.000 0.012 0.000 1.406 59 I HN 0.165 nan 8.210 nan 0.000 0.534 60 P HA -0.036 nan 4.420 nan 0.000 0.260 60 P C 0.388 177.691 177.300 0.004 0.000 1.172 60 P CA 0.149 63.254 63.100 0.008 0.000 0.760 60 P CB 0.456 32.160 31.700 0.007 0.000 0.773 61 E N 3.329 123.531 120.200 0.004 0.000 2.209 61 E HA -0.216 4.138 4.350 0.006 0.000 0.196 61 E C 0.512 177.112 176.600 -0.000 0.000 0.993 61 E CA 0.554 56.955 56.400 0.002 0.000 0.819 61 E CB -0.050 29.652 29.700 0.002 0.000 0.745 61 E HN 0.697 nan 8.360 nan 0.000 0.477 64 L N 0.000 121.218 121.223 -0.008 0.000 0.000 64 L HA 0.000 4.344 4.340 0.006 0.000 0.000 64 L CA 0.000 54.834 54.840 -0.011 0.000 0.000 64 L CB 0.000 42.052 42.059 -0.011 0.000 0.000 64 L HN 0.000 nan 8.230 nan 0.000 0.000