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 2a6d_1_P DATA FIRST_RESID 1 DATA SEQUENCE RLLIADPPSP RE 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 L N 1.731 122.954 121.223 -0.000 0.000 3.217 2 L HA 0.245 4.585 4.340 -0.000 0.000 0.219 2 L C -1.703 175.167 176.870 -0.000 0.000 0.997 2 L CA -0.578 54.262 54.840 -0.000 0.000 1.078 2 L CB 0.969 43.028 42.059 -0.000 0.000 1.451 2 L HN 0.467 8.697 8.230 -0.000 0.000 0.409 3 L N 1.976 123.199 121.223 -0.000 0.000 2.798 3 L HA 0.753 5.093 4.340 -0.000 0.000 0.230 3 L C -0.132 176.738 176.870 -0.000 0.000 1.868 3 L CA -1.029 53.812 54.840 -0.000 0.000 2.126 3 L CB 0.941 43.000 42.059 -0.000 0.000 2.569 3 L HN 0.717 8.947 8.230 -0.000 0.000 0.592 4 I N -2.179 118.391 120.570 -0.000 0.000 1.557 4 I HA -0.154 4.016 4.170 -0.000 0.000 0.310 4 I C -0.317 175.800 176.117 -0.000 0.000 3.208 4 I CA 0.264 61.564 61.300 -0.000 0.000 1.060 4 I CB -0.250 37.750 38.000 -0.000 0.000 2.592 4 I HN 0.722 8.932 8.210 -0.000 0.000 0.697 5 A N 0.246 123.066 122.820 -0.000 0.000 1.827 5 A HA 0.321 4.641 4.320 -0.000 0.000 0.196 5 A C -0.116 177.469 177.584 -0.000 0.000 1.833 5 A CA 0.377 52.414 52.037 -0.000 0.000 1.363 5 A CB 0.579 19.579 19.000 -0.000 0.000 1.439 5 A HN 0.703 8.853 8.150 -0.000 0.000 0.391 6 D N 1.329 121.729 120.400 -0.000 0.000 2.473 6 D HA 0.404 5.044 4.640 -0.000 0.000 0.253 6 D C -2.986 173.314 176.300 -0.000 0.000 1.233 6 D CA -0.922 53.078 54.000 -0.000 0.000 0.908 6 D CB 2.676 43.476 40.800 -0.000 0.000 1.170 6 D HN 0.184 8.554 8.370 -0.000 0.000 0.558 7 P HA 0.430 4.850 4.420 -0.000 0.000 0.284 7 P C -2.234 175.066 177.300 -0.000 0.000 1.258 7 P CA -1.140 61.960 63.100 -0.000 0.000 0.824 7 P CB 1.684 33.384 31.700 -0.000 0.000 1.038 8 P HA 0.070 4.490 4.420 -0.000 0.000 0.235 8 P C -0.538 176.762 177.300 -0.000 0.000 1.177 8 P CA 0.592 63.692 63.100 -0.000 0.000 0.785 8 P CB 0.168 31.868 31.700 -0.000 0.000 0.885 9 S N -2.721 112.979 115.700 -0.000 0.000 3.148 9 S HA 0.152 4.622 4.470 -0.000 0.000 0.237 9 S C -3.409 171.191 174.600 -0.000 0.000 0.435 9 S CA -1.203 56.997 58.200 -0.000 0.000 0.566 9 S CB -0.611 62.589 63.200 -0.000 0.000 0.702 9 S HN -0.114 8.196 8.310 -0.000 0.000 0.710 10 P HA 0.944 5.364 4.420 -0.000 0.000 0.298 10 P C -0.578 176.722 177.300 -0.000 0.000 1.253 10 P CA -0.551 62.549 63.100 -0.000 0.000 1.115 10 P CB 1.814 33.514 31.700 -0.000 0.000 1.592 11 R N -1.213 119.287 120.500 -0.000 0.000 3.591 11 R HA 0.382 4.722 4.340 -0.000 0.000 0.246 11 R C -0.194 176.106 176.300 -0.000 0.000 1.222 11 R CA -0.675 55.425 56.100 -0.000 0.000 0.940 11 R CB -0.542 29.758 30.300 -0.000 0.000 1.529 11 R HN 0.491 8.761 8.270 -0.000 0.000 0.441 12 E N 0.000 120.200 120.200 -0.000 0.000 2.725 12 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 12 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 12 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 12 E HN 0.000 8.360 8.360 -0.000 0.000 0.440