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 1sys_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEPTVIKKY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.401 56.400 0.003 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 E N 2.545 122.747 120.200 0.003 0.000 2.248 2 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 2 E C -1.982 174.621 176.600 0.005 0.000 1.008 2 E CA -1.671 54.732 56.400 0.004 0.000 0.856 2 E CB 1.027 30.729 29.700 0.004 0.000 1.120 2 E HN 0.257 nan 8.360 nan 0.000 0.397 3 P HA 0.214 nan 4.420 nan 0.000 0.284 3 P C -0.012 177.291 177.300 0.006 0.000 1.287 3 P CA -0.434 62.670 63.100 0.006 0.000 0.824 3 P CB 1.090 32.794 31.700 0.007 0.000 1.180 4 T N -0.693 113.864 114.554 0.006 0.000 2.975 4 T HA 0.085 4.435 4.350 -0.000 0.000 0.220 4 T C 0.025 174.730 174.700 0.009 0.000 1.011 4 T CA 0.635 62.739 62.100 0.006 0.000 1.880 4 T CB -0.779 68.092 68.868 0.005 0.000 1.348 4 T HN 0.433 nan 8.240 nan 0.000 0.415 5 V N 1.677 121.597 119.914 0.010 0.000 3.683 5 V HA -0.150 3.970 4.120 -0.000 0.000 0.493 5 V C -0.345 175.759 176.094 0.017 0.000 0.682 5 V CA -0.196 62.112 62.300 0.013 0.000 2.008 5 V CB -1.546 30.286 31.823 0.015 0.000 2.427 5 V HN 0.458 nan 8.190 nan 0.000 0.505 6 I N 6.056 126.637 120.570 0.018 0.000 2.331 6 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 6 I C 0.577 176.715 176.117 0.036 0.000 0.998 6 I CA -0.277 61.036 61.300 0.022 0.000 1.267 6 I CB 1.378 39.388 38.000 0.017 0.000 1.386 6 I HN 0.532 nan 8.210 nan 0.000 0.476 7 K N 7.085 127.516 120.400 0.051 0.000 2.499 7 K HA 0.338 4.657 4.320 -0.000 0.000 0.215 7 K C -0.707 175.973 176.600 0.133 0.000 1.041 7 K CA -0.623 55.718 56.287 0.089 0.000 1.031 7 K CB 0.947 33.513 32.500 0.110 0.000 1.479 7 K HN 0.447 nan 8.250 nan 0.000 0.518 8 K N 1.954 122.419 120.400 0.108 0.000 2.322 8 K HA 0.125 4.445 4.320 -0.000 0.000 0.283 8 K C 0.000 176.739 176.600 0.232 0.000 1.042 8 K CA -0.336 56.025 56.287 0.124 0.000 0.958 8 K CB 0.444 32.986 32.500 0.070 0.000 0.984 8 K HN 0.179 nan 8.250 nan 0.000 0.473 9 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 9 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 9 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 9 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758