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 1c4u_1_3 DATA FIRST_RESID 560 DATA SEQUENCE FEGIPGE 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 560 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 560 F C 0.000 175.800 175.800 -0.000 0.000 0.967 560 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 560 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 561 E N 2.099 122.422 120.200 0.205 0.000 2.438 561 E HA 0.416 4.776 4.350 0.017 0.000 0.261 561 E C 0.552 177.214 176.600 0.103 0.000 1.103 561 E CA 0.103 56.573 56.400 0.116 0.000 0.959 561 E CB 0.864 30.612 29.700 0.081 0.000 0.958 561 E HN 0.810 nan 8.360 nan 0.000 0.447 562 G N 3.021 111.858 108.800 0.061 0.000 2.343 562 G HA2 0.353 4.323 3.960 0.017 0.000 0.254 562 G HA3 0.353 4.323 3.960 0.017 0.000 0.254 562 G C -0.197 174.716 174.900 0.021 0.000 1.277 562 G CA -0.321 44.800 45.100 0.035 0.000 0.909 562 G HN 0.520 nan 8.290 nan 0.000 0.502 563 I N 1.180 121.752 120.570 0.004 0.000 2.428 563 I HA 0.541 4.721 4.170 0.017 0.000 0.296 563 I C -2.136 173.978 176.117 -0.006 0.000 0.985 563 I CA -3.197 58.100 61.300 -0.005 0.000 1.260 563 I CB 0.508 38.494 38.000 -0.024 0.000 1.389 563 I HN 0.185 nan 8.210 nan 0.000 0.484 564 P HA 0.168 nan 4.420 nan 0.000 0.260 564 P C 1.110 178.406 177.300 -0.007 0.000 1.185 564 P CA 0.070 63.168 63.100 -0.003 0.000 0.763 564 P CB 0.623 32.322 31.700 -0.002 0.000 0.776 565 G N 2.903 111.699 108.800 -0.006 0.000 2.501 565 G HA2 -0.174 3.797 3.960 0.017 0.000 0.220 565 G HA3 -0.174 3.797 3.960 0.017 0.000 0.220 565 G C 0.407 175.302 174.900 -0.008 0.000 1.114 565 G CA 0.132 45.227 45.100 -0.008 0.000 0.757 565 G HN 0.710 nan 8.290 nan 0.000 0.559 566 E N 0.000 120.196 120.200 -0.007 0.000 2.725 566 E HA 0.000 4.360 4.350 0.017 0.000 0.291 566 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 566 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 566 E HN 0.000 nan 8.360 nan 0.000 0.440