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_F 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 4.333 125.558 121.223 0.004 0.000 2.472 2 L HA 0.284 4.624 4.340 -0.000 0.000 0.260 2 L C 0.635 177.509 176.870 0.006 0.000 1.209 2 L CA -0.191 54.652 54.840 0.005 0.000 0.817 2 L CB 0.276 42.338 42.059 0.004 0.000 1.106 2 L HN 0.525 nan 8.230 nan 0.000 0.479 3 K N 1.280 121.685 120.400 0.009 0.000 2.168 3 K HA 0.240 4.560 4.320 -0.000 0.000 0.258 3 K C -0.702 175.905 176.600 0.012 0.000 1.010 3 K CA -0.291 56.003 56.287 0.012 0.000 0.929 3 K CB 0.838 33.348 32.500 0.017 0.000 0.998 3 K HN 0.771 nan 8.250 nan 0.000 0.479 4 E N 2.177 122.385 120.200 0.014 0.000 2.354 4 E HA 0.424 4.774 4.350 -0.000 0.000 0.283 4 E C -2.788 173.824 176.600 0.021 0.000 0.938 4 E CA -1.622 54.785 56.400 0.012 0.000 0.777 4 E CB 1.184 30.887 29.700 0.005 0.000 1.222 4 E HN 0.306 nan 8.360 nan 0.000 0.423 5 P HA 0.350 nan 4.420 nan 0.000 0.296 5 P C -0.783 176.530 177.300 0.021 0.000 1.301 5 P CA -0.776 62.327 63.100 0.004 0.000 0.862 5 P CB 1.332 33.018 31.700 -0.022 0.000 1.046 6 V N 2.407 122.318 119.914 -0.004 0.000 2.881 6 V HA 0.152 4.272 4.120 -0.000 0.000 0.303 6 V C 0.487 176.566 176.094 -0.025 0.000 1.070 6 V CA -0.167 62.144 62.300 0.019 0.000 1.074 6 V CB 0.107 31.935 31.823 0.008 0.000 1.012 6 V HN 0.584 nan 8.190 nan 0.000 0.482 7 H N 1.168 120.238 119.070 -0.000 0.000 2.495 7 H HA 0.443 4.999 4.556 -0.000 0.000 0.348 7 H C 0.331 175.659 175.328 -0.000 0.000 1.113 7 H CA -0.030 56.018 56.048 -0.000 0.000 1.195 7 H CB 2.091 31.853 29.762 -0.000 0.000 1.521 7 H HN 0.875 nan 8.280 nan 0.000 0.509 8 G N 1.858 110.710 108.800 0.086 0.000 2.483 8 G HA2 0.325 4.285 3.960 -0.000 0.000 0.248 8 G HA3 0.325 4.285 3.960 -0.000 0.000 0.248 8 G C 0.555 175.501 174.900 0.076 0.000 1.248 8 G CA -0.257 44.878 45.100 0.058 0.000 0.838 8 G HN 0.463 nan 8.290 nan 0.000 0.566 9 V N 0.000 119.941 119.914 0.046 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.321 62.300 0.035 0.000 1.235 9 V CB 0.000 31.837 31.823 0.023 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556