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 1s7x_1_L DATA FIRST_RESID 1 DATA SEQUENCE KAVFNFATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.622 176.600 0.036 0.000 0.988 1 K CA 0.000 56.303 56.287 0.026 0.000 0.838 1 K CB 0.000 32.513 32.500 0.022 0.000 1.064 2 A N 2.359 125.208 122.820 0.049 0.000 2.316 2 A HA 0.443 4.763 4.320 -0.000 0.000 0.284 2 A C -0.089 177.548 177.584 0.089 0.000 1.115 2 A CA -0.478 51.596 52.037 0.063 0.000 0.812 2 A CB 1.200 20.242 19.000 0.070 0.000 1.064 2 A HN 0.462 nan 8.150 nan 0.000 0.489 3 V N 1.869 121.832 119.914 0.082 0.000 2.999 3 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 3 V C -0.499 175.701 176.094 0.176 0.000 1.084 3 V CA 0.430 62.794 62.300 0.106 0.000 1.155 3 V CB 0.565 32.425 31.823 0.061 0.000 0.975 3 V HN 0.701 nan 8.190 nan 0.000 0.490 4 F N 6.065 126.037 119.950 0.037 0.000 2.467 4 F HA 0.507 5.034 4.527 0.000 0.000 0.336 4 F C 0.404 176.247 175.800 0.072 0.000 1.123 4 F CA -0.709 57.319 58.000 0.046 0.000 0.964 4 F CB 1.145 40.172 39.000 0.045 0.000 1.136 4 F HN 0.652 nan 8.300 nan 0.000 0.447 5 N N 4.395 122.847 118.700 -0.413 0.000 2.424 5 N HA 0.182 4.922 4.740 -0.000 0.000 0.257 5 N C -0.455 174.999 175.510 -0.093 0.000 1.250 5 N CA -0.511 52.422 53.050 -0.194 0.000 0.946 5 N CB 0.948 39.315 38.487 -0.200 0.000 1.175 5 N HN 0.559 nan 8.380 nan 0.000 0.477 6 F N 0.855 120.741 119.950 -0.108 0.000 2.678 6 F HA 0.516 5.043 4.527 -0.000 0.000 0.166 6 F C 0.384 176.153 175.800 -0.052 0.000 1.247 6 F CA -0.322 57.656 58.000 -0.037 0.000 0.970 6 F CB -0.545 38.453 39.000 -0.003 0.000 1.771 6 F HN 0.426 nan 8.300 nan 0.000 0.596 7 A N 1.218 124.052 122.820 0.023 0.000 2.540 7 A HA 0.316 4.636 4.320 -0.000 0.000 0.239 7 A C 0.229 177.798 177.584 -0.026 0.000 1.061 7 A CA 0.273 52.279 52.037 -0.051 0.000 0.758 7 A CB -1.116 17.926 19.000 0.070 0.000 0.991 7 A HN 0.623 nan 8.150 nan 0.000 0.502 8 T N 1.894 116.411 114.554 -0.063 0.000 2.795 8 T HA 0.372 4.722 4.350 -0.000 0.000 0.314 8 T C 0.914 175.600 174.700 -0.022 0.000 1.069 8 T CA -0.664 61.407 62.100 -0.048 0.000 1.071 8 T CB 0.099 68.934 68.868 -0.054 0.000 0.988 8 T HN 0.521 nan 8.240 nan 0.000 0.543 9 M N 0.000 119.588 119.600 -0.020 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 9 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411