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 2q6w_1_C DATA FIRST_RESID 24 DATA SEQUENCE AWRSDEALPL G 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.635 177.584 0.086 0.000 1.274 24 A CA 0.000 52.087 52.037 0.084 0.000 0.836 24 A CB 0.000 19.038 19.000 0.064 0.000 0.831 25 W N 3.732 125.032 121.300 -0.000 0.000 2.322 25 W HA 0.276 4.936 4.660 -0.000 0.000 0.328 25 W C -0.088 176.431 176.519 -0.000 0.000 1.395 25 W CA 0.655 58.000 57.345 -0.000 0.000 1.267 25 W CB 0.444 29.904 29.460 -0.000 0.000 1.259 25 W HN 0.702 nan 8.180 nan 0.000 0.560 26 R N 3.720 123.990 120.500 -0.383 0.000 2.474 26 R HA 0.263 4.603 4.340 -0.000 0.000 0.295 26 R C -0.140 176.134 176.300 -0.043 0.000 0.980 26 R CA -0.562 55.450 56.100 -0.146 0.000 0.934 26 R CB 1.939 32.134 30.300 -0.175 0.000 1.101 26 R HN 0.290 nan 8.270 nan 0.000 0.469 27 S N 0.692 116.421 115.700 0.049 0.000 2.541 27 S HA 0.095 4.565 4.470 -0.000 0.000 0.283 27 S C -0.845 173.774 174.600 0.031 0.000 1.196 27 S CA -0.703 57.547 58.200 0.083 0.000 1.062 27 S CB 1.091 64.342 63.200 0.085 0.000 1.009 27 S HN 0.467 nan 8.310 nan 0.000 0.502 28 D N 2.829 123.250 120.400 0.037 0.000 2.317 28 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 28 D C -0.198 176.115 176.300 0.022 0.000 1.112 28 D CA -0.270 53.741 54.000 0.018 0.000 0.840 28 D CB 0.837 41.648 40.800 0.019 0.000 1.078 28 D HN 0.578 nan 8.370 nan 0.000 0.486 29 E N 1.804 122.012 120.200 0.014 0.000 2.415 29 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 29 E C -0.549 176.059 176.600 0.013 0.000 0.995 29 E CA -0.381 56.028 56.400 0.014 0.000 0.915 29 E CB 0.626 30.331 29.700 0.008 0.000 0.951 29 E HN 0.518 nan 8.360 nan 0.000 0.449 30 A N 4.751 127.580 122.820 0.015 0.000 2.388 30 A HA 0.346 4.666 4.320 -0.000 0.000 0.257 30 A C -0.476 177.114 177.584 0.009 0.000 1.095 30 A CA -0.385 51.660 52.037 0.013 0.000 0.791 30 A CB 0.368 19.377 19.000 0.014 0.000 1.029 30 A HN 0.631 nan 8.150 nan 0.000 0.489 31 L N 2.766 123.994 121.223 0.008 0.000 2.307 31 L HA 0.398 4.738 4.340 -0.000 0.000 0.282 31 L C -1.964 174.909 176.870 0.006 0.000 1.051 31 L CA -1.812 53.031 54.840 0.006 0.000 0.804 31 L CB 1.121 43.183 42.059 0.005 0.000 1.197 31 L HN 0.527 nan 8.230 nan 0.000 0.431 32 P HA 0.248 nan 4.420 nan 0.000 0.271 32 P C -0.650 176.652 177.300 0.004 0.000 1.220 32 P CA -0.335 62.768 63.100 0.004 0.000 0.768 32 P CB 0.493 32.196 31.700 0.004 0.000 0.848 33 L N 1.702 122.927 121.223 0.004 0.000 2.452 33 L HA 0.466 4.806 4.340 -0.000 0.000 0.267 33 L C 1.327 178.199 176.870 0.003 0.000 1.188 33 L CA 0.178 55.020 54.840 0.003 0.000 0.821 33 L CB 0.176 42.237 42.059 0.003 0.000 1.102 33 L HN 0.508 nan 8.230 nan 0.000 0.470 34 G N 0.000 108.801 108.800 0.002 0.000 0.000 34 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 34 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 34 G CA 0.000 45.101 45.100 0.002 0.000 0.000 34 G HN 0.000 nan 8.290 nan 0.000 0.000