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 2jam_1_D DATA FIRST_RESID 14 DATA SEQUENCE GVSKFA 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 14 G C 0.000 174.914 174.900 0.023 0.000 0.946 14 G CA 0.000 45.109 45.100 0.015 0.000 0.502 15 V N -1.032 118.898 119.914 0.027 0.000 2.823 15 V HA 0.936 5.057 4.120 0.001 0.000 0.312 15 V C -0.069 176.058 176.094 0.055 0.000 1.072 15 V CA -0.946 61.379 62.300 0.041 0.000 0.937 15 V CB 1.840 33.682 31.823 0.031 0.000 1.013 15 V HN 0.773 nan 8.190 nan 0.000 0.430 16 S N 3.000 118.753 115.700 0.089 0.000 2.462 16 S HA 0.445 4.916 4.470 0.001 0.000 0.294 16 S C -0.271 174.441 174.600 0.187 0.000 1.144 16 S CA -0.663 57.604 58.200 0.111 0.000 1.088 16 S CB 0.828 64.089 63.200 0.103 0.000 1.009 16 S HN 0.916 nan 8.310 nan 0.000 0.484 17 K N 4.422 124.913 120.400 0.152 0.000 2.276 17 K HA 0.231 4.551 4.320 0.001 0.000 0.285 17 K C -0.941 175.827 176.600 0.280 0.000 1.062 17 K CA -0.334 56.057 56.287 0.174 0.000 0.918 17 K CB 0.134 32.688 32.500 0.091 0.000 1.055 17 K HN 0.539 nan 8.250 nan 0.000 0.477 18 F N 2.217 122.167 119.950 -0.000 0.000 2.459 18 F HA 0.273 4.800 4.527 -0.000 0.000 0.346 18 F C 1.211 177.011 175.800 -0.000 0.000 1.128 18 F CA 0.477 58.477 58.000 -0.000 0.000 1.268 18 F CB -0.072 38.928 39.000 -0.000 0.000 1.161 18 F HN 0.828 nan 8.300 nan 0.000 0.583 19 A N 0.000 122.895 122.820 0.125 0.000 2.254 19 A HA 0.000 4.321 4.320 0.001 0.000 0.244 19 A CA 0.000 52.078 52.037 0.068 0.000 0.836 19 A CB 0.000 19.055 19.000 0.091 0.000 0.831 19 A HN 0.000 nan 8.150 nan 0.000 0.486