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 2egn_1_B DATA FIRST_RESID 190 DATA SEQUENCE SSSSL 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 190 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 190 S C 0.000 174.600 174.600 -0.000 0.000 1.055 190 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 190 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 191 S N 2.069 117.769 115.700 -0.000 0.000 2.508 191 S HA 0.754 5.224 4.470 -0.000 0.000 0.284 191 S C -0.658 173.942 174.600 -0.000 0.000 1.192 191 S CA -0.301 57.899 58.200 -0.000 0.000 1.070 191 S CB 0.824 64.024 63.200 -0.000 0.000 1.004 191 S HN 0.641 8.951 8.310 -0.000 0.000 0.493 192 S N 2.695 118.395 115.700 -0.000 0.000 2.473 192 S HA 0.430 4.900 4.470 -0.000 0.000 0.307 192 S C -0.454 174.146 174.600 -0.000 0.000 1.094 192 S CA -0.580 57.620 58.200 -0.000 0.000 1.070 192 S CB 1.712 64.912 63.200 -0.000 0.000 1.019 192 S HN 0.639 8.949 8.310 -0.000 0.000 0.480 193 S N 2.814 118.514 115.700 -0.000 0.000 2.537 193 S HA 0.734 5.204 4.470 -0.000 0.000 0.275 193 S C -0.502 174.098 174.600 -0.000 0.000 1.272 193 S CA -0.490 57.710 58.200 -0.000 0.000 1.050 193 S CB -0.063 63.137 63.200 -0.000 0.000 0.961 193 S HN 0.567 8.877 8.310 -0.000 0.000 0.496 194 L N 0.000 121.223 121.223 -0.000 0.000 0.000 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 194 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 194 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 194 L HN 0.000 8.230 8.230 -0.000 0.000 0.000