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 1ce6_1_C DATA FIRST_RESID 1 DATA SEQUENCE FAPGNYPAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.797 175.800 -0.005 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 A N 5.173 127.878 122.820 -0.192 0.000 2.536 2 A HA 0.551 4.871 4.320 0.000 0.000 0.234 2 A C -2.023 175.425 177.584 -0.226 0.000 1.076 2 A CA -0.333 51.602 52.037 -0.170 0.000 0.769 2 A CB -0.382 18.526 19.000 -0.152 0.000 1.020 2 A HN 0.478 nan 8.150 nan 0.000 0.508 3 P HA 0.622 nan 4.420 nan 0.000 0.286 3 P C -0.487 176.744 177.300 -0.116 0.000 1.292 3 P CA -0.304 62.733 63.100 -0.103 0.000 0.842 3 P CB 1.744 33.405 31.700 -0.065 0.000 1.207 4 G N 0.202 108.932 108.800 -0.117 0.000 2.805 4 G HA2 0.339 4.299 3.960 0.000 0.000 0.283 4 G HA3 0.339 4.299 3.960 0.000 0.000 0.283 4 G C -0.853 173.953 174.900 -0.157 0.000 1.508 4 G CA -0.734 44.308 45.100 -0.096 0.000 1.042 4 G HN 0.503 nan 8.290 nan 0.000 0.543 5 N N 1.313 119.939 118.700 -0.124 0.000 2.497 5 N HA 0.304 5.044 4.740 0.000 0.000 0.271 5 N C 0.248 175.718 175.510 -0.067 0.000 1.142 5 N CA -0.480 52.473 53.050 -0.162 0.000 0.965 5 N CB 1.062 39.499 38.487 -0.082 0.000 1.077 5 N HN 0.678 nan 8.380 nan 0.000 0.462 6 Y N -0.228 120.067 120.300 -0.009 0.000 2.539 6 Y HA 0.390 4.940 4.550 0.000 0.000 0.284 6 Y C -1.672 174.225 175.900 -0.006 0.000 1.134 6 Y CA -0.901 57.194 58.100 -0.008 0.000 1.251 6 Y CB -1.940 36.516 38.460 -0.006 0.000 1.260 6 Y HN 0.325 nan 8.280 nan 0.000 0.528 7 P HA 0.374 nan 4.420 nan 0.000 0.282 7 P C -0.383 176.955 177.300 0.063 0.000 1.274 7 P CA -0.186 62.992 63.100 0.130 0.000 0.770 7 P CB 1.369 33.142 31.700 0.121 0.000 0.867 8 A N 3.540 126.389 122.820 0.049 0.000 2.346 8 A HA 0.294 4.614 4.320 0.000 0.000 0.252 8 A C 0.510 178.105 177.584 0.019 0.000 1.089 8 A CA -0.504 51.549 52.037 0.028 0.000 0.797 8 A CB -0.079 18.935 19.000 0.023 0.000 1.047 8 A HN 0.564 nan 8.150 nan 0.000 0.494 9 L N 0.000 121.229 121.223 0.010 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.844 54.840 0.007 0.000 0.813 9 L CB 0.000 42.061 42.059 0.003 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502