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 1yn6_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSLENFRAYV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.009 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 S N 4.121 119.828 115.700 0.010 0.000 2.593 2 S HA 0.645 5.115 4.470 0.001 0.000 0.269 2 S C 0.123 174.732 174.600 0.015 0.000 1.334 2 S CA -0.632 57.576 58.200 0.013 0.000 1.015 2 S CB 0.816 64.024 63.200 0.013 0.000 0.912 2 S HN 1.006 nan 8.310 nan 0.000 0.541 3 L N 0.572 121.806 121.223 0.018 0.000 2.379 3 L HA 0.533 4.874 4.340 0.001 0.000 0.269 3 L C -0.265 176.622 176.870 0.028 0.000 1.084 3 L CA -0.116 54.738 54.840 0.023 0.000 0.802 3 L CB 1.060 43.133 42.059 0.024 0.000 1.175 3 L HN 0.787 nan 8.230 nan 0.000 0.448 4 E N 3.306 123.525 120.200 0.032 0.000 2.129 4 E HA 0.268 4.619 4.350 0.001 0.000 0.268 4 E C -0.906 175.723 176.600 0.048 0.000 0.900 4 E CA -0.458 55.962 56.400 0.034 0.000 0.755 4 E CB 0.824 30.540 29.700 0.026 0.000 1.117 4 E HN 0.702 nan 8.360 nan 0.000 0.410 5 N N 1.962 120.692 118.700 0.051 0.000 2.374 5 N HA -0.049 4.691 4.740 0.001 0.000 0.241 5 N C -0.170 175.389 175.510 0.082 0.000 1.262 5 N CA -0.073 53.021 53.050 0.073 0.000 0.880 5 N CB 0.443 38.972 38.487 0.069 0.000 1.105 5 N HN 0.307 nan 8.380 nan 0.000 0.438 6 F N 2.107 122.027 119.950 -0.051 0.000 2.545 6 F HA -0.018 4.509 4.527 0.000 0.000 0.348 6 F C 2.054 177.763 175.800 -0.152 0.000 1.163 6 F CA -0.441 57.511 58.000 -0.080 0.000 1.331 6 F CB 0.611 39.570 39.000 -0.069 0.000 1.138 6 F HN 0.470 nan 8.300 nan 0.000 0.602 7 R N 2.830 122.678 120.500 -1.086 0.000 2.200 7 R HA -0.001 4.339 4.340 0.001 0.000 0.234 7 R C 0.286 176.030 176.300 -0.927 0.000 1.127 7 R CA 1.061 56.608 56.100 -0.922 0.000 0.989 7 R CB -0.842 28.923 30.300 -0.892 0.000 0.869 7 R HN 0.533 nan 8.270 nan 0.000 0.459 8 A N 1.434 123.832 122.820 -0.704 0.000 2.354 8 A HA 0.320 4.641 4.320 0.001 0.000 0.281 8 A C -0.892 176.546 177.584 -0.243 0.000 1.174 8 A CA -0.635 51.210 52.037 -0.320 0.000 0.828 8 A CB -0.067 19.002 19.000 0.115 0.000 1.099 8 A HN 0.327 nan 8.150 nan 0.000 0.516 9 Y N 1.712 122.020 120.300 0.014 0.000 2.289 9 Y HA 0.328 4.879 4.550 0.000 0.000 0.332 9 Y C 1.295 177.216 175.900 0.036 0.000 1.324 9 Y CA -0.654 57.458 58.100 0.020 0.000 1.478 9 Y CB 0.309 38.770 38.460 0.001 0.000 1.378 9 Y HN 0.440 nan 8.280 nan 0.000 0.558 10 V N 0.000 120.039 119.914 0.209 0.000 2.409 10 V HA 0.000 4.120 4.120 0.001 0.000 0.244 10 V CA 0.000 62.373 62.300 0.122 0.000 1.235 10 V CB 0.000 31.876 31.823 0.088 0.000 1.184 10 V HN 0.000 nan 8.190 nan 0.000 0.556