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 3drg_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPPGFSPFA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.291 176.300 -0.015 0.000 0.893 1 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 1 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 2 P HA 0.469 nan 4.420 nan 0.000 0.281 2 P C -2.561 174.720 177.300 -0.032 0.000 1.264 2 P CA -0.962 62.127 63.100 -0.018 0.000 0.824 2 P CB 0.209 31.904 31.700 -0.007 0.000 1.092 3 P HA 0.376 nan 4.420 nan 0.000 0.269 3 P C -0.346 176.900 177.300 -0.091 0.000 1.209 3 P CA 0.062 63.109 63.100 -0.089 0.000 0.776 3 P CB 0.636 32.264 31.700 -0.119 0.000 0.876 4 G N 1.082 109.812 108.800 -0.116 0.000 2.719 4 G HA2 0.506 4.469 3.960 0.005 0.000 0.298 4 G HA3 0.506 4.469 3.960 0.005 0.000 0.298 4 G C -1.347 173.491 174.900 -0.104 0.000 1.411 4 G CA -0.682 44.382 45.100 -0.060 0.000 0.991 4 G HN 0.243 nan 8.290 nan 0.000 0.509 5 F N 2.122 122.078 119.950 0.009 0.000 2.543 5 F HA 0.377 4.904 4.527 0.001 0.000 0.375 5 F C 1.399 177.212 175.800 0.020 0.000 1.075 5 F CA 0.185 58.195 58.000 0.017 0.000 1.225 5 F CB 1.222 40.237 39.000 0.024 0.000 1.099 5 F HN 0.415 nan 8.300 nan 0.000 0.561 6 S N 3.729 119.528 115.700 0.165 0.000 2.578 6 S HA 0.508 4.982 4.470 0.005 0.000 0.301 6 S C -1.346 173.348 174.600 0.157 0.000 1.091 6 S CA -1.219 57.050 58.200 0.115 0.000 1.032 6 S CB 1.530 64.754 63.200 0.039 0.000 1.064 6 S HN 0.462 nan 8.310 nan 0.000 0.508 7 P HA 0.051 nan 4.420 nan 0.000 0.215 7 P C 0.007 177.489 177.300 0.304 0.000 1.153 7 P CA 1.303 64.505 63.100 0.169 0.000 0.853 7 P CB -0.148 31.622 31.700 0.118 0.000 0.788 8 F N -2.535 117.435 119.950 0.034 0.000 0.808 8 F HA 0.305 4.835 4.527 0.004 0.000 0.196 8 F C -0.666 175.145 175.800 0.018 0.000 0.776 8 F CA 0.096 58.113 58.000 0.027 0.000 2.805 8 F CB -0.738 38.277 39.000 0.025 0.000 3.737 8 F HN 0.199 nan 8.300 nan 0.000 0.220 9 A N 0.000 122.832 122.820 0.020 0.000 2.254 9 A HA 0.000 4.323 4.320 0.005 0.000 0.244 9 A CA 0.000 52.039 52.037 0.003 0.000 0.836 9 A CB 0.000 19.032 19.000 0.053 0.000 0.831 9 A HN 0.000 nan 8.150 nan 0.000 0.486