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 1npo_1_B DATA FIRST_RESID 1 DATA SEQUENCE cYIQNcPLG 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 173.902 174.090 -0.313 0.000 1.270 1 c CA 0.000 56.177 56.329 -0.254 0.000 1.963 1 c CB 0.000 42.459 42.510 -0.084 0.000 2.134 2 Y N 2.027 122.327 120.300 -0.000 0.000 2.436 2 Y HA 0.364 4.914 4.550 -0.000 0.000 0.336 2 Y C 1.706 177.606 175.900 -0.000 0.000 1.049 2 Y CA 0.166 58.266 58.100 -0.000 0.000 1.294 2 Y CB 0.443 38.903 38.460 -0.000 0.000 1.179 2 Y HN 0.765 nan 8.280 nan 0.000 0.520 3 I N 2.573 123.201 120.570 0.095 0.000 2.227 3 I HA -0.388 3.782 4.170 -0.000 0.000 0.250 3 I C 1.568 177.721 176.117 0.061 0.000 1.087 3 I CA 1.881 63.213 61.300 0.052 0.000 1.352 3 I CB -0.234 37.791 38.000 0.042 0.000 1.043 3 I HN 0.731 nan 8.210 nan 0.000 0.425 4 Q N -0.247 119.606 119.800 0.089 0.000 2.515 4 Q HA -0.022 4.318 4.340 -0.000 0.000 0.214 4 Q C 1.245 177.284 176.000 0.065 0.000 0.971 4 Q CA 0.972 56.815 55.803 0.066 0.000 0.952 4 Q CB -0.232 28.541 28.738 0.060 0.000 0.999 4 Q HN 0.617 nan 8.270 nan 0.000 0.524 5 N N -1.590 117.158 118.700 0.080 0.000 1.863 5 N HA 0.003 4.743 4.740 -0.000 0.000 0.226 5 N C -1.059 174.488 175.510 0.062 0.000 1.421 5 N CA -0.207 52.892 53.050 0.081 0.000 0.746 5 N CB 0.164 38.734 38.487 0.139 0.000 1.059 5 N HN 0.068 nan 8.380 nan 0.000 0.518 6 c N 3.082 121.710 118.600 0.047 0.000 2.634 6 c HA 0.262 4.832 4.570 -0.000 0.000 0.417 6 c C -1.783 172.317 174.090 0.017 0.000 1.334 6 c CA -0.470 55.871 56.329 0.021 0.000 1.829 6 c CB 0.124 42.638 42.510 0.007 0.000 2.665 6 c HN 0.357 nan 8.230 nan 0.000 0.614 7 P HA 0.219 nan 4.420 nan 0.000 0.268 7 P C 0.715 178.018 177.300 0.005 0.000 1.208 7 P CA 0.272 63.377 63.100 0.008 0.000 0.777 7 P CB 0.289 31.991 31.700 0.004 0.000 0.875 8 L N -0.932 120.294 121.223 0.005 0.000 3.497 8 L HA -0.324 4.016 4.340 -0.000 0.000 0.054 8 L C 1.347 178.220 176.870 0.006 0.000 4.400 8 L CA 2.304 57.146 54.840 0.004 0.000 0.545 8 L CB -2.304 39.756 42.059 0.002 0.000 3.530 8 L HN 0.635 nan 8.230 nan 0.000 0.785 9 G N 0.000 108.803 108.800 0.006 0.000 5.446 9 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G CA 0.000 45.105 45.100 0.008 0.000 0.502 9 G HN 0.000 nan 8.290 nan 0.000 0.925