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 1g6r_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SIYRYYGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.640 174.600 0.067 0.000 1.055 1 S CA 0.000 58.229 58.200 0.048 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 I N 2.474 123.100 120.570 0.093 0.000 2.934 2 I HA 0.544 4.714 4.170 -0.000 0.000 0.315 2 I C 0.507 176.716 176.117 0.154 0.000 0.997 2 I CA -0.379 61.005 61.300 0.139 0.000 1.184 2 I CB 0.691 38.809 38.000 0.198 0.000 1.400 2 I HN 0.829 nan 8.210 nan 0.000 0.549 3 Y N 4.149 124.413 120.300 -0.062 0.000 2.527 3 Y HA 0.080 4.630 4.550 0.000 0.000 0.461 3 Y C 0.587 176.415 175.900 -0.121 0.000 1.330 3 Y CA 0.166 58.139 58.100 -0.211 0.000 2.062 3 Y CB 0.210 38.350 38.460 -0.534 0.000 1.757 3 Y HN 0.578 nan 8.280 nan 0.000 0.696 4 R N 0.894 120.892 120.500 -0.837 0.000 2.583 4 R HA 0.180 4.520 4.340 -0.000 0.000 0.282 4 R C -1.541 174.433 176.300 -0.543 0.000 1.288 4 R CA -0.453 55.369 56.100 -0.463 0.000 1.415 4 R CB -0.765 29.339 30.300 -0.327 0.000 1.331 4 R HN 0.572 nan 8.270 nan 0.000 0.719 5 Y N -0.046 120.022 120.300 -0.386 0.000 3.322 5 Y HA -0.275 4.275 4.550 -0.000 0.000 0.358 5 Y C 0.059 175.953 175.900 -0.011 0.000 1.233 5 Y CA 0.969 59.024 58.100 -0.076 0.000 1.513 5 Y CB -0.142 38.363 38.460 0.076 0.000 1.163 5 Y HN 0.276 nan 8.280 nan 0.000 0.638 6 Y N 1.212 121.579 120.300 0.111 0.000 2.468 6 Y HA 0.648 5.198 4.550 -0.000 0.000 0.342 6 Y C 0.555 176.507 175.900 0.087 0.000 1.021 6 Y CA -1.378 56.757 58.100 0.058 0.000 1.079 6 Y CB 1.302 39.787 38.460 0.042 0.000 1.226 6 Y HN 0.860 nan 8.280 nan 0.000 0.460 7 G N 4.266 112.669 108.800 -0.661 0.000 2.760 7 G HA2 0.139 4.099 3.960 -0.000 0.000 0.236 7 G HA3 0.139 4.099 3.960 -0.000 0.000 0.236 7 G C -0.364 174.303 174.900 -0.388 0.000 1.243 7 G CA -0.337 44.458 45.100 -0.509 0.000 0.850 7 G HN 0.811 nan 8.290 nan 0.000 0.595 8 L N 0.000 121.108 121.223 -0.192 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 8 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502