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 3lkr_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPFERATVM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.901 176.870 0.051 0.000 1.165 1 L CA 0.000 54.859 54.840 0.032 0.000 0.813 1 L CB 0.000 42.078 42.059 0.031 0.000 0.961 2 P HA 0.347 nan 4.420 nan 0.000 0.276 2 P C -0.755 176.622 177.300 0.129 0.000 1.244 2 P CA -0.390 62.760 63.100 0.084 0.000 0.801 2 P CB 0.461 32.194 31.700 0.055 0.000 1.006 3 F N 1.200 121.150 119.950 -0.000 0.000 2.607 3 F HA 0.004 4.531 4.527 -0.000 0.000 0.374 3 F C 1.387 177.188 175.800 -0.000 0.000 1.104 3 F CA -0.036 57.964 58.000 -0.000 0.000 1.296 3 F CB 0.684 39.684 39.000 -0.000 0.000 1.085 3 F HN 0.465 nan 8.300 nan 0.000 0.584 4 E N 2.782 122.621 120.200 -0.601 0.000 2.442 4 E HA 0.083 4.433 4.350 0.000 0.000 0.195 4 E C 0.049 176.294 176.600 -0.593 0.000 1.030 4 E CA 0.281 56.413 56.400 -0.446 0.000 0.869 4 E CB 0.227 29.771 29.700 -0.260 0.000 0.857 4 E HN 0.337 nan 8.360 nan 0.000 0.505 5 R N 0.387 120.198 120.500 -1.149 0.000 2.387 5 R HA 0.512 4.852 4.340 0.000 0.000 0.314 5 R C -1.069 175.009 176.300 -0.371 0.000 0.958 5 R CA -0.508 55.187 56.100 -0.675 0.000 0.846 5 R CB 1.756 31.706 30.300 -0.583 0.000 1.147 5 R HN -0.024 nan 8.270 nan 0.000 0.447 6 A N 2.648 125.369 122.820 -0.166 0.000 2.289 6 A HA 0.514 4.835 4.320 0.000 0.000 0.298 6 A C -0.393 177.186 177.584 -0.007 0.000 1.208 6 A CA -0.219 51.786 52.037 -0.052 0.000 0.845 6 A CB 0.670 19.642 19.000 -0.047 0.000 1.125 6 A HN 0.592 nan 8.150 nan 0.000 0.517 7 T N 2.176 116.756 114.554 0.043 0.000 2.879 7 T HA 0.432 4.782 4.350 0.000 0.000 0.290 7 T C -0.084 174.638 174.700 0.037 0.000 0.993 7 T CA -0.490 61.636 62.100 0.043 0.000 0.975 7 T CB 1.306 70.215 68.868 0.067 0.000 0.981 7 T HN 0.447 nan 8.240 nan 0.000 0.439 8 V N 4.707 124.635 119.914 0.023 0.000 2.763 8 V HA 0.158 4.278 4.120 0.000 0.000 0.306 8 V C 0.674 176.781 176.094 0.020 0.000 1.059 8 V CA 0.013 62.324 62.300 0.018 0.000 1.138 8 V CB 0.056 31.886 31.823 0.012 0.000 0.940 8 V HN 0.832 nan 8.190 nan 0.000 0.489 9 M N 0.000 119.611 119.600 0.018 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.310 55.300 0.017 0.000 0.988 9 M CB 0.000 32.610 32.600 0.016 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411