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 3l6f_1_C DATA FIRST_RESID 1 DATA SEQUENCE APPAYEKLXA EQSPP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 P HA 0.424 nan 4.420 nan 0.000 0.269 2 P C -2.675 174.605 177.300 -0.034 0.000 1.209 2 P CA -0.416 62.674 63.100 -0.018 0.000 0.776 2 P CB -0.440 31.256 31.700 -0.007 0.000 0.876 3 P HA 0.049 nan 4.420 nan 0.000 0.262 3 P C -0.595 176.635 177.300 -0.116 0.000 1.151 3 P CA 0.692 63.735 63.100 -0.095 0.000 0.757 3 P CB 0.048 31.672 31.700 -0.126 0.000 0.754 4 A N 3.634 126.391 122.820 -0.105 0.000 2.317 4 A HA 0.452 4.772 4.320 -0.000 0.000 0.327 4 A C -0.935 176.583 177.584 -0.109 0.000 1.178 4 A CA -0.523 51.473 52.037 -0.068 0.000 0.817 4 A CB 0.287 19.281 19.000 -0.010 0.000 1.189 4 A HN 0.422 nan 8.150 nan 0.000 0.489 5 Y N 1.478 121.778 120.300 -0.000 0.000 2.511 5 Y HA 0.214 4.764 4.550 -0.000 0.000 0.332 5 Y C 0.832 176.732 175.900 -0.000 0.000 1.177 5 Y CA 1.022 59.122 58.100 -0.000 0.000 1.422 5 Y CB 0.721 39.181 38.460 -0.000 0.000 1.271 5 Y HN 0.544 nan 8.280 nan 0.000 0.550 6 E N 3.642 123.925 120.200 0.139 0.000 2.166 6 E HA 0.203 4.553 4.350 -0.000 0.000 0.275 6 E C -0.670 175.980 176.600 0.084 0.000 0.941 6 E CA -0.861 55.588 56.400 0.082 0.000 0.784 6 E CB 1.637 31.360 29.700 0.039 0.000 1.115 6 E HN 0.571 nan 8.360 nan 0.000 0.399 7 K N 1.587 122.022 120.400 0.059 0.000 2.090 7 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 7 K C -0.378 176.240 176.600 0.030 0.000 0.995 7 K CA -0.731 55.582 56.287 0.042 0.000 0.914 7 K CB 0.948 33.466 32.500 0.030 0.000 1.057 7 K HN 0.116 nan 8.250 nan 0.000 0.462 11 E N 1.633 121.834 120.200 0.003 0.000 2.216 11 E HA 0.351 4.701 4.350 -0.000 0.000 0.279 11 E C -0.313 176.288 176.600 0.002 0.000 0.997 11 E CA -0.354 56.048 56.400 0.003 0.000 0.817 11 E CB 1.230 30.932 29.700 0.003 0.000 1.096 11 E HN 0.661 nan 8.360 nan 0.000 0.393 12 Q N 1.012 120.813 119.800 0.002 0.000 2.304 12 Q HA 0.224 4.564 4.340 -0.000 0.000 0.260 12 Q C -0.136 175.865 176.000 0.001 0.000 0.965 12 Q CA 0.046 55.850 55.803 0.001 0.000 0.898 12 Q CB 0.916 29.655 28.738 0.001 0.000 1.196 12 Q HN 0.317 nan 8.270 nan 0.000 0.402 13 S N 2.830 118.531 115.700 0.001 0.000 2.652 13 S HA 0.465 4.935 4.470 -0.000 0.000 0.270 13 S C -1.707 172.894 174.600 0.001 0.000 1.243 13 S CA -0.966 57.234 58.200 0.001 0.000 0.999 13 S CB 0.515 63.716 63.200 0.001 0.000 0.973 13 S HN 0.537 nan 8.310 nan 0.000 0.544 14 P HA 0.485 nan 4.420 nan 0.000 0.283 14 P C -2.308 174.993 177.300 0.000 0.000 1.278 14 P CA -1.203 61.898 63.100 0.001 0.000 0.834 14 P CB -0.692 31.008 31.700 0.001 0.000 1.150 15 P HA 0.000 nan 4.420 nan 0.000 0.000 15 P CA 0.000 63.100 63.100 0.000 0.000 0.000 15 P CB 0.000 31.700 31.700 0.000 0.000 0.000