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 2x4u_1_C DATA FIRST_RESID 1 DATA SEQUENCE ILKEPVHGV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.004 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 L N 4.425 125.650 121.223 0.003 0.000 2.476 2 L HA 0.133 4.473 4.340 0.001 0.000 0.264 2 L C 0.393 177.266 176.870 0.006 0.000 1.224 2 L CA -0.088 54.754 54.840 0.004 0.000 0.821 2 L CB 0.462 42.523 42.059 0.003 0.000 1.101 2 L HN 0.569 nan 8.230 nan 0.000 0.488 3 K N 1.073 121.478 120.400 0.008 0.000 2.117 3 K HA 0.446 4.767 4.320 0.001 0.000 0.240 3 K C -0.742 175.864 176.600 0.008 0.000 1.031 3 K CA -0.496 55.798 56.287 0.012 0.000 0.909 3 K CB 0.961 33.473 32.500 0.019 0.000 1.097 3 K HN 0.560 nan 8.250 nan 0.000 0.492 4 E N 0.590 120.797 120.200 0.011 0.000 2.506 4 E HA 0.273 4.623 4.350 0.001 0.000 0.308 4 E C -2.762 173.842 176.600 0.007 0.000 0.931 4 E CA -1.483 54.918 56.400 0.001 0.000 0.800 4 E CB 1.538 31.237 29.700 -0.002 0.000 1.292 4 E HN 0.721 nan 8.360 nan 0.000 0.401 5 P HA 0.476 nan 4.420 nan 0.000 0.292 5 P C -1.036 176.222 177.300 -0.069 0.000 1.304 5 P CA -0.692 62.373 63.100 -0.058 0.000 0.848 5 P CB 1.501 33.134 31.700 -0.113 0.000 1.260 6 V N 0.699 120.542 119.914 -0.119 0.000 2.409 6 V HA 0.310 4.431 4.120 0.001 0.000 0.291 6 V C 0.179 176.191 176.094 -0.137 0.000 1.020 6 V CA -0.628 61.636 62.300 -0.061 0.000 0.848 6 V CB 0.660 32.468 31.823 -0.024 0.000 0.990 6 V HN 0.524 nan 8.190 nan 0.000 0.430 7 H N 2.816 121.886 119.070 -0.000 0.000 2.527 7 H HA 0.421 4.977 4.556 -0.000 0.000 0.321 7 H C 0.610 175.938 175.328 -0.000 0.000 1.087 7 H CA -0.006 56.042 56.048 -0.000 0.000 1.337 7 H CB 2.116 31.878 29.762 -0.000 0.000 1.440 7 H HN 0.851 nan 8.280 nan 0.000 0.490 8 G N 1.828 110.683 108.800 0.091 0.000 2.527 8 G HA2 0.284 4.244 3.960 0.001 0.000 0.248 8 G HA3 0.284 4.244 3.960 0.001 0.000 0.248 8 G C 0.692 175.628 174.900 0.059 0.000 1.231 8 G CA -0.402 44.731 45.100 0.055 0.000 0.838 8 G HN 0.518 nan 8.290 nan 0.000 0.570 9 V N 0.000 119.937 119.914 0.038 0.000 2.409 9 V HA 0.000 4.121 4.120 0.001 0.000 0.244 9 V CA 0.000 62.317 62.300 0.028 0.000 1.235 9 V CB 0.000 31.834 31.823 0.019 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556