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 2wv5_1_G DATA FIRST_RESID 2 DATA SEQUENCE APAKELLNF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 P HA 0.573 nan 4.420 nan 0.000 0.266 3 P C -0.006 177.288 177.300 -0.010 0.000 1.195 3 P CA 0.198 63.293 63.100 -0.009 0.000 0.768 3 P CB 1.158 32.854 31.700 -0.008 0.000 0.838 4 A N 2.454 125.267 122.820 -0.013 0.000 2.311 4 A HA 0.432 4.753 4.320 0.000 0.000 0.334 4 A C -0.094 177.481 177.584 -0.015 0.000 1.139 4 A CA -0.961 51.067 52.037 -0.015 0.000 0.830 4 A CB 0.775 19.764 19.000 -0.019 0.000 1.234 4 A HN 0.560 nan 8.150 nan 0.000 0.483 5 K N 1.384 121.775 120.400 -0.015 0.000 2.447 5 K HA 0.086 4.406 4.320 0.000 0.000 0.281 5 K C -0.354 176.235 176.600 -0.019 0.000 1.031 5 K CA 0.328 56.607 56.287 -0.013 0.000 1.019 5 K CB 0.598 33.091 32.500 -0.011 0.000 0.918 5 K HN 0.632 nan 8.250 nan 0.000 0.476 6 E N 2.884 123.074 120.200 -0.017 0.000 2.320 6 E HA -0.004 4.346 4.350 0.000 0.000 0.234 6 E C -0.251 176.335 176.600 -0.023 0.000 1.290 6 E CA -0.237 56.149 56.400 -0.023 0.000 1.545 6 E CB 0.033 29.721 29.700 -0.019 0.000 1.379 6 E HN 0.299 nan 8.360 nan 0.000 0.437 7 L N 0.930 122.140 121.223 -0.022 0.000 2.421 7 L HA 0.274 4.614 4.340 0.000 0.000 0.263 7 L C -0.661 176.184 176.870 -0.042 0.000 1.122 7 L CA -0.649 54.181 54.840 -0.016 0.000 0.804 7 L CB 0.801 42.859 42.059 -0.003 0.000 1.150 7 L HN 0.018 nan 8.230 nan 0.000 0.457 8 L N 4.407 125.604 121.223 -0.044 0.000 2.272 8 L HA 0.479 4.819 4.340 0.000 0.000 0.284 8 L C -0.704 176.063 176.870 -0.172 0.000 1.045 8 L CA 0.157 54.913 54.840 -0.140 0.000 0.842 8 L CB -0.302 41.672 42.059 -0.141 0.000 1.224 8 L HN 0.648 nan 8.230 nan 0.000 0.430 9 N N 4.194 122.767 118.700 -0.212 0.000 2.473 9 N HA 0.456 5.196 4.740 0.000 0.000 0.291 9 N C -0.834 174.522 175.510 -0.257 0.000 1.083 9 N CA -0.059 52.923 53.050 -0.114 0.000 0.951 9 N CB 1.174 39.634 38.487 -0.044 0.000 1.164 9 N HN 0.335 nan 8.380 nan 0.000 0.480 10 F N 0.000 119.950 119.950 -0.000 0.000 2.286 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 10 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 10 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574