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 2ce8_1_X DATA FIRST_RESID 1 DATA SEQUENCE MFSIDNILA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 F N 0.833 120.783 119.950 -0.000 0.000 2.539 2 F HA 0.839 5.366 4.527 -0.000 0.000 0.328 2 F C -0.588 175.212 175.800 -0.000 0.000 1.148 2 F CA -1.937 56.063 58.000 -0.000 0.000 0.940 2 F CB 0.645 39.645 39.000 -0.000 0.000 1.194 2 F HN 0.494 nan 8.300 nan 0.000 0.438 3 S N 3.518 119.307 115.700 0.148 0.000 2.632 3 S HA 0.469 4.939 4.470 -0.001 0.000 0.267 3 S C 1.382 175.926 174.600 -0.094 0.000 1.276 3 S CA -0.684 57.525 58.200 0.015 0.000 0.998 3 S CB 0.615 63.829 63.200 0.024 0.000 0.953 3 S HN 0.543 nan 8.310 nan 0.000 0.547 4 I N 2.211 122.706 120.570 -0.124 0.000 2.286 4 I HA -0.121 4.048 4.170 -0.001 0.000 0.248 4 I C 1.928 177.998 176.117 -0.080 0.000 1.115 4 I CA 1.339 62.555 61.300 -0.139 0.000 1.392 4 I CB -1.460 36.470 38.000 -0.116 0.000 1.065 4 I HN 0.679 nan 8.210 nan 0.000 0.418 5 D N 0.994 121.366 120.400 -0.045 0.000 2.123 5 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 5 D C 1.852 178.143 176.300 -0.015 0.000 0.992 5 D CA 1.303 55.288 54.000 -0.025 0.000 0.833 5 D CB -0.396 40.397 40.800 -0.013 0.000 0.954 5 D HN 0.505 nan 8.370 nan 0.000 0.455 6 N N 0.406 119.103 118.700 -0.004 0.000 2.104 6 N HA -0.094 4.645 4.740 -0.001 0.000 0.190 6 N C 2.059 177.575 175.510 0.010 0.000 1.024 6 N CA 0.656 53.717 53.050 0.018 0.000 0.853 6 N CB -0.019 38.503 38.487 0.059 0.000 1.008 6 N HN 0.170 nan 8.380 nan 0.000 0.424 7 I N 0.136 120.691 120.570 -0.026 0.000 2.252 7 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 7 I C 1.585 177.683 176.117 -0.031 0.000 1.102 7 I CA 0.720 61.994 61.300 -0.043 0.000 1.385 7 I CB 0.006 37.916 38.000 -0.151 0.000 1.064 7 I HN 0.152 nan 8.210 nan 0.000 0.414 8 L N 0.332 121.533 121.223 -0.037 0.000 2.062 8 L HA 0.157 4.497 4.340 -0.001 0.000 0.202 8 L C 1.462 178.324 176.870 -0.013 0.000 1.079 8 L CA 1.275 56.099 54.840 -0.027 0.000 0.755 8 L CB -1.273 40.767 42.059 -0.032 0.000 0.913 8 L HN 0.103 nan 8.230 nan 0.000 0.445 9 A N 0.000 122.814 122.820 -0.010 0.000 2.254 9 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 9 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 9 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 9 A HN 0.000 nan 8.150 nan 0.000 0.486