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 2kwn_1_B DATA FIRST_RESID 9 DATA SEQUENCE GLGKGGAXRH RKVLR 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 9 G C 0.000 174.901 174.900 0.001 0.000 0.946 9 G CA 0.000 45.101 45.100 0.001 0.000 0.502 10 L N 1.322 122.545 121.223 0.000 0.000 2.399 10 L HA 0.208 4.548 4.340 -0.000 0.000 0.265 10 L C 0.978 177.847 176.870 -0.001 0.000 1.089 10 L CA -0.377 54.463 54.840 -0.000 0.000 0.802 10 L CB 0.922 42.981 42.059 -0.001 0.000 1.180 10 L HN -0.513 7.717 8.230 0.000 0.000 0.454 11 G N -0.644 108.155 108.800 -0.001 0.000 3.702 11 G HA2 0.156 4.116 3.960 -0.001 0.000 0.288 11 G HA3 0.156 4.116 3.960 -0.001 0.000 0.288 11 G C -0.186 174.712 174.900 -0.003 0.000 1.193 11 G CA -0.263 44.836 45.100 -0.001 0.000 0.952 11 G HN 0.300 8.589 8.290 -0.001 0.000 0.544 12 K N -0.590 119.808 120.400 -0.003 0.000 2.031 12 K HA -0.078 4.240 4.320 -0.004 0.000 0.205 12 K C 0.641 177.237 176.600 -0.006 0.000 1.049 12 K CA 0.055 56.339 56.287 -0.004 0.000 0.939 12 K CB -0.147 32.350 32.500 -0.004 0.000 0.717 12 K HN -0.596 7.560 8.250 -0.003 0.092 0.438 13 G N 1.487 110.283 108.800 -0.007 0.000 3.168 13 G HA2 -0.219 3.735 3.960 -0.011 0.000 0.268 13 G HA3 -0.219 3.734 3.960 -0.011 0.000 0.268 13 G C 0.229 175.121 174.900 -0.013 0.000 0.800 13 G CA -0.594 44.500 45.100 -0.011 0.000 0.765 13 G HN -0.162 8.124 8.290 -0.006 0.000 0.368 14 G N 1.032 109.824 108.800 -0.014 0.000 2.470 14 G HA2 -0.188 3.765 3.960 -0.012 0.000 0.220 14 G HA3 -0.188 3.763 3.960 -0.014 0.000 0.220 14 G C -0.198 174.691 174.900 -0.019 0.000 1.121 14 G CA 0.408 45.499 45.100 -0.014 0.000 0.766 14 G HN 0.162 8.444 8.290 -0.013 0.000 0.553 18 H N 1.440 120.510 119.070 -0.000 0.000 1.670 18 H HA 0.061 4.617 4.556 -0.000 0.000 0.262 18 H C 0.327 175.655 175.328 -0.000 0.000 1.804 18 H CA 0.428 56.475 56.048 -0.000 0.000 1.343 18 H CB 0.296 30.058 29.762 -0.000 0.000 1.767 18 H HN 0.060 7.954 8.280 -0.644 0.000 0.509 19 R N -1.875 118.726 120.500 0.167 0.000 3.606 19 R HA -0.228 4.152 4.340 0.067 0.000 0.439 19 R C -1.382 174.949 176.300 0.052 0.000 0.585 19 R CA 0.351 56.499 56.100 0.079 0.000 1.521 19 R CB -0.448 29.886 30.300 0.056 0.000 2.112 19 R HN 0.368 8.770 8.270 0.221 0.000 0.375 20 K N -2.082 118.350 120.400 0.053 0.000 5.464 20 K HA -0.288 4.050 4.320 0.031 0.000 0.546 20 K C -1.586 175.027 176.600 0.022 0.000 1.400 20 K CA 0.648 56.956 56.287 0.034 0.000 1.316 20 K CB -1.116 31.404 32.500 0.033 0.000 1.861 20 K HN 0.052 8.231 8.250 0.069 0.113 0.307 21 V N 5.332 125.256 119.914 0.016 0.000 2.217 21 V HA 0.101 4.228 4.120 0.012 0.000 0.264 21 V C -0.422 175.677 176.094 0.008 0.000 1.107 21 V CA -1.248 61.059 62.300 0.011 0.000 0.913 21 V CB 0.004 31.832 31.823 0.008 0.000 1.153 21 V HN 0.240 8.439 8.190 0.015 0.000 0.469 22 L N 7.338 128.566 121.223 0.009 0.000 3.291 22 L HA -0.327 4.017 4.340 0.007 0.000 0.659 22 L C -1.267 175.607 176.870 0.007 0.000 1.042 22 L CA 0.652 55.496 54.840 0.007 0.000 1.256 22 L CB -0.177 41.885 42.059 0.005 0.000 1.596 22 L HN 0.512 8.748 8.230 0.010 0.000 0.819 23 R N 0.000 120.505 120.500 0.008 0.000 2.786 23 R HA 0.000 4.345 4.340 0.008 0.000 0.208 23 R CA 0.000 56.105 56.100 0.007 0.000 0.921 23 R CB 0.000 30.303 30.300 0.005 0.000 0.687 23 R HN 0.000 8.275 8.270 0.009 0.000 0.535