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 3cy3_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKRRRHPS 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.007 0.000 0.893 2 R CA 0.000 56.104 56.100 0.006 0.000 0.921 2 R CB 0.000 30.305 30.300 0.009 0.000 0.687 3 K N 2.905 123.308 120.400 0.006 0.000 2.284 3 K HA 0.250 4.570 4.320 0.000 0.000 0.287 3 K C -0.503 176.101 176.600 0.007 0.000 1.081 3 K CA -0.320 55.968 56.287 0.002 0.000 0.910 3 K CB 0.715 33.212 32.500 -0.004 0.000 1.088 3 K HN 0.543 nan 8.250 nan 0.000 0.478 4 R N 3.177 123.680 120.500 0.005 0.000 2.297 4 R HA 0.395 4.735 4.340 0.000 0.000 0.308 4 R C -0.036 176.251 176.300 -0.021 0.000 1.029 4 R CA -0.424 55.683 56.100 0.011 0.000 0.929 4 R CB 0.572 30.882 30.300 0.016 0.000 1.046 4 R HN 0.831 nan 8.270 nan 0.000 0.461 5 R N 2.577 123.045 120.500 -0.052 0.000 2.774 5 R HA 0.467 4.807 4.340 0.000 0.000 0.272 5 R C -0.935 175.215 176.300 -0.251 0.000 1.000 5 R CA -1.110 54.892 56.100 -0.164 0.000 0.906 5 R CB 1.446 31.603 30.300 -0.238 0.000 1.227 5 R HN 0.469 nan 8.270 nan 0.000 0.468 6 R N 0.499 120.867 120.500 -0.220 0.000 2.637 6 R HA 0.249 4.589 4.340 0.000 0.000 0.269 6 R C -0.715 175.359 176.300 -0.376 0.000 1.089 6 R CA -0.400 55.610 56.100 -0.150 0.000 1.177 6 R CB 0.504 30.768 30.300 -0.060 0.000 1.091 6 R HN 0.619 nan 8.270 nan 0.000 0.540 7 H N 0.540 119.610 119.070 -0.000 0.000 3.013 7 H HA 0.264 4.820 4.556 -0.000 0.000 0.326 7 H C -2.090 173.238 175.328 -0.000 0.000 0.973 7 H CA -1.609 54.439 56.048 -0.000 0.000 1.369 7 H CB 0.868 30.631 29.762 -0.000 0.000 1.598 7 H HN 0.441 nan 8.280 nan 0.000 0.518 8 P HA 0.150 nan 4.420 nan 0.000 0.270 8 P C 0.091 177.424 177.300 0.055 0.000 1.223 8 P CA -0.278 62.853 63.100 0.052 0.000 0.785 8 P CB 0.887 32.605 31.700 0.029 0.000 0.923 9 S N 0.000 115.721 115.700 0.036 0.000 2.498 9 S HA 0.000 4.470 4.470 0.000 0.000 0.327 9 S CA 0.000 58.216 58.200 0.027 0.000 1.107 9 S CB 0.000 63.211 63.200 0.018 0.000 0.593 9 S HN 0.000 nan 8.310 nan 0.000 0.517