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 2r1d_1_W DATA FIRST_RESID 4 DATA SEQUENCE LGAHHIH 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.852 176.870 -0.030 0.000 1.165 4 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 4 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 5 G N 0.017 108.800 108.800 -0.028 0.000 2.712 5 G HA2 0.561 4.521 3.960 -0.000 0.000 0.683 5 G HA3 0.561 4.521 3.960 -0.000 0.000 0.683 5 G C -0.930 173.936 174.900 -0.055 0.000 1.320 5 G CA -0.003 45.075 45.100 -0.037 0.000 0.847 5 G HN 2.149 nan 8.290 nan 0.000 0.553 6 A N -0.506 122.275 122.820 -0.066 0.000 2.586 6 A HA 0.826 5.146 4.320 -0.000 0.000 0.290 6 A C -0.052 177.473 177.584 -0.099 0.000 1.086 6 A CA -0.160 51.822 52.037 -0.092 0.000 0.665 6 A CB 0.602 19.596 19.000 -0.009 0.000 1.279 6 A HN 1.329 nan 8.150 nan 0.000 0.423 7 H N 0.047 119.139 119.070 0.036 0.000 2.503 7 H HA 0.061 4.617 4.556 -0.000 0.000 0.375 7 H C 0.079 175.463 175.328 0.093 0.000 1.801 7 H CA 0.800 56.885 56.048 0.061 0.000 1.450 7 H CB 0.140 29.936 29.762 0.057 0.000 1.601 7 H HN 0.820 nan 8.280 nan 0.000 0.581 8 H N 0.451 119.624 119.070 0.171 0.000 3.342 8 H HA -0.012 4.544 4.556 -0.000 0.000 0.233 8 H C 0.420 175.826 175.328 0.130 0.000 0.967 8 H CA 0.392 56.505 56.048 0.109 0.000 1.404 8 H CB -0.839 28.956 29.762 0.055 0.000 1.560 8 H HN 0.402 nan 8.280 nan 0.000 0.510 9 I N 2.441 122.961 120.570 -0.082 0.000 4.197 9 I HA 0.067 4.237 4.170 -0.000 0.000 0.307 9 I C 0.586 176.652 176.117 -0.086 0.000 1.236 9 I CA 0.387 61.648 61.300 -0.065 0.000 1.321 9 I CB 0.083 38.097 38.000 0.022 0.000 1.309 9 I HN 0.853 nan 8.210 nan 0.000 0.450 10 H N 0.000 118.951 119.070 -0.199 0.000 2.539 10 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 10 H CA 0.000 55.949 56.048 -0.165 0.000 1.023 10 H CB 0.000 29.547 29.762 -0.359 0.000 1.292 10 H HN 0.000 nan 8.280 nan 0.000 0.496