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 3d2u_1_G DATA FIRST_RESID 1 DATA SEQUENCE ALPHAILRL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 L N 3.099 124.334 121.223 0.020 0.000 2.482 2 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 2 L C -1.071 175.826 176.870 0.046 0.000 1.228 2 L CA -1.018 53.839 54.840 0.028 0.000 0.827 2 L CB 0.091 42.166 42.059 0.027 0.000 1.099 2 L HN 0.703 nan 8.230 nan 0.000 0.494 3 P HA 0.160 nan 4.420 nan 0.000 0.282 3 P C -0.156 177.247 177.300 0.173 0.000 1.287 3 P CA -0.338 62.834 63.100 0.120 0.000 0.792 3 P CB 0.546 32.317 31.700 0.118 0.000 1.163 4 H N -1.181 117.889 119.070 -0.000 0.000 2.465 4 H HA 0.400 4.956 4.556 -0.000 0.000 0.289 4 H C 0.193 175.521 175.328 -0.000 0.000 1.022 4 H CA 0.259 56.307 56.048 -0.000 0.000 1.340 4 H CB -0.554 29.208 29.762 -0.000 0.000 1.437 4 H HN 0.465 nan 8.280 nan 0.000 0.539 5 A N 1.178 123.720 122.820 -0.464 0.000 2.423 5 A HA 0.670 4.990 4.320 -0.000 0.000 0.304 5 A C -0.538 176.948 177.584 -0.164 0.000 1.104 5 A CA -0.783 51.017 52.037 -0.395 0.000 0.757 5 A CB 1.678 20.300 19.000 -0.630 0.000 1.313 5 A HN 0.197 nan 8.150 nan 0.000 0.423 6 I N 0.746 121.249 120.570 -0.113 0.000 2.910 6 I HA 0.336 4.506 4.170 -0.000 0.000 0.310 6 I C -0.363 175.722 176.117 -0.053 0.000 1.043 6 I CA -0.765 60.500 61.300 -0.059 0.000 1.053 6 I CB 1.679 39.656 38.000 -0.039 0.000 1.242 6 I HN 0.527 nan 8.210 nan 0.000 0.452 7 L N 2.828 124.031 121.223 -0.032 0.000 2.453 7 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 7 L C 1.129 177.984 176.870 -0.025 0.000 1.182 7 L CA -0.143 54.681 54.840 -0.026 0.000 0.858 7 L CB 0.100 42.150 42.059 -0.015 0.000 1.120 7 L HN 0.607 nan 8.230 nan 0.000 0.474 8 R N 2.236 122.722 120.500 -0.024 0.000 2.325 8 R HA 0.110 4.450 4.340 -0.000 0.000 0.214 8 R C 0.334 176.625 176.300 -0.015 0.000 0.961 8 R CA -0.286 55.801 56.100 -0.021 0.000 1.086 8 R CB -0.784 29.503 30.300 -0.021 0.000 1.037 8 R HN 0.467 nan 8.270 nan 0.000 0.493 9 L N 0.000 121.215 121.223 -0.013 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 9 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502