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 1u9l_1_C DATA FIRST_RESID 34 DATA SEQUENCE NRPILSL 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 34 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 34 N C 0.000 175.510 175.510 -0.000 0.000 1.280 34 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 34 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 35 R N 0.875 121.375 120.500 -0.000 0.000 2.679 35 R HA 0.444 4.784 4.340 -0.000 0.000 0.269 35 R C -2.308 173.992 176.300 -0.000 0.000 1.076 35 R CA -0.989 55.111 56.100 -0.000 0.000 1.160 35 R CB -0.307 29.994 30.300 -0.000 0.000 1.054 35 R HN 0.239 8.509 8.270 -0.000 0.000 0.507 36 P HA 0.109 4.529 4.420 -0.000 0.000 0.271 36 P C -0.499 176.801 177.300 -0.000 0.000 1.218 36 P CA -0.124 62.976 63.100 -0.000 0.000 0.780 36 P CB 0.662 32.361 31.700 -0.000 0.000 0.901 37 I N 2.874 123.444 120.570 -0.000 0.000 2.312 37 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 37 I C 0.573 176.690 176.117 -0.000 0.000 1.031 37 I CA -0.599 60.700 61.300 -0.000 0.000 1.293 37 I CB 0.367 38.367 38.000 -0.000 0.000 1.403 37 I HN 0.101 8.311 8.210 -0.000 0.000 0.484 38 L N 6.193 127.416 121.223 -0.000 0.000 2.305 38 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 38 L C 0.316 177.186 176.870 -0.000 0.000 1.085 38 L CA -0.091 54.749 54.840 -0.000 0.000 0.813 38 L CB 1.046 43.105 42.059 -0.000 0.000 1.157 38 L HN 0.571 8.801 8.230 -0.000 0.000 0.436 39 S N 2.457 118.157 115.700 -0.000 0.000 2.718 39 S HA 0.719 5.189 4.470 -0.000 0.000 0.300 39 S C -0.479 174.121 174.600 -0.000 0.000 1.117 39 S CA -0.538 57.662 58.200 -0.000 0.000 1.002 39 S CB 2.271 65.471 63.200 -0.000 0.000 1.092 39 S HN 0.362 8.672 8.310 -0.000 0.000 0.542 40 L N 0.000 121.223 121.223 -0.000 0.000 2.949 40 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 40 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 40 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 40 L HN 0.000 8.230 8.230 -0.000 0.000 0.502