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 2p5b_1_I DATA FIRST_RESID 1 DATA SEQUENCE KSAPATGGVX KPHRYRP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 S N -1.474 114.226 115.700 0.000 0.000 2.585 2 S HA 0.654 5.125 4.470 0.003 0.000 0.201 2 S C 0.181 174.781 174.600 0.000 0.000 0.826 2 S CA 1.400 59.601 58.200 0.000 0.000 1.552 2 S CB -0.672 62.529 63.200 0.001 0.000 1.270 2 S HN 2.423 nan 8.310 nan 0.000 0.586 3 A N 1.339 124.159 122.820 -0.000 0.000 2.608 3 A HA 0.818 5.139 4.320 0.003 0.000 0.292 3 A C -3.104 174.479 177.584 -0.001 0.000 1.066 3 A CA -0.823 51.214 52.037 -0.001 0.000 0.676 3 A CB 0.077 19.077 19.000 -0.001 0.000 1.277 3 A HN 0.223 nan 8.150 nan 0.000 0.413 4 P HA 0.446 nan 4.420 nan 0.000 0.275 4 P C 0.577 177.876 177.300 -0.001 0.000 1.228 4 P CA 0.313 63.412 63.100 -0.001 0.000 0.786 4 P CB 1.438 33.137 31.700 -0.002 0.000 0.927 5 A N 2.185 125.005 122.820 -0.001 0.000 2.167 5 A HA 0.119 4.440 4.320 0.003 0.000 0.214 5 A C 0.673 178.256 177.584 -0.001 0.000 1.151 5 A CA 0.848 52.884 52.037 -0.001 0.000 0.735 5 A CB -0.282 18.718 19.000 -0.001 0.000 0.802 5 A HN 0.627 nan 8.150 nan 0.000 0.467 6 T N -0.738 113.816 114.554 -0.002 0.000 3.109 6 T HA 0.607 4.959 4.350 0.003 0.000 0.311 6 T C -0.209 174.490 174.700 -0.002 0.000 1.011 6 T CA 0.145 62.244 62.100 -0.002 0.000 1.026 6 T CB 1.503 70.370 68.868 -0.002 0.000 1.047 6 T HN 1.191 nan 8.240 nan 0.000 0.448 7 G N 0.860 109.658 108.800 -0.003 0.000 2.359 7 G HA2 0.644 4.606 3.960 0.003 0.000 0.293 7 G HA3 0.644 4.606 3.960 0.003 0.000 0.293 7 G C -0.330 174.567 174.900 -0.004 0.000 1.300 7 G CA 0.262 45.360 45.100 -0.003 0.000 0.888 7 G HN 1.539 nan 8.290 nan 0.000 0.541 8 G N -2.503 106.294 108.800 -0.005 0.000 2.373 8 G HA2 0.585 4.546 3.960 0.003 0.000 0.634 8 G HA3 0.585 4.546 3.960 0.003 0.000 0.634 8 G C -0.204 174.691 174.900 -0.007 0.000 1.267 8 G CA 0.654 45.751 45.100 -0.006 0.000 1.008 8 G HN 2.366 nan 8.290 nan 0.000 0.497 12 P HA 0.003 nan 4.420 nan 0.000 0.291 12 P C -0.461 176.813 177.300 -0.043 0.000 1.287 12 P CA -0.113 62.996 63.100 0.016 0.000 0.767 12 P CB 0.067 31.824 31.700 0.095 0.000 1.290 13 H N -0.239 118.749 119.070 -0.137 0.000 2.998 13 H HA 0.102 4.660 4.556 0.002 0.000 0.353 13 H C -0.275 174.903 175.328 -0.251 0.000 1.099 13 H CA 0.272 56.170 56.048 -0.250 0.000 1.393 13 H CB 0.014 29.543 29.762 -0.388 0.000 1.343 13 H HN 0.202 nan 8.280 nan 0.000 0.609 14 R N 3.378 123.636 120.500 -0.403 0.000 2.625 14 R HA 0.166 4.508 4.340 0.003 0.000 0.286 14 R C -1.196 174.988 176.300 -0.192 0.000 1.406 14 R CA -0.703 55.204 56.100 -0.321 0.000 1.052 14 R CB -0.015 30.181 30.300 -0.173 0.000 1.203 14 R HN 0.543 nan 8.270 nan 0.000 0.502 15 Y N 1.908 122.192 120.300 -0.028 0.000 2.307 15 Y HA 0.408 4.959 4.550 0.001 0.000 0.324 15 Y C 1.382 177.281 175.900 -0.002 0.000 1.238 15 Y CA -0.421 57.693 58.100 0.023 0.000 1.280 15 Y CB 0.974 39.473 38.460 0.064 0.000 1.248 15 Y HN 0.299 nan 8.280 nan 0.000 0.508 16 R N 2.570 123.183 120.500 0.188 0.000 2.740 16 R HA 0.701 5.043 4.340 0.003 0.000 0.282 16 R C -2.417 173.926 176.300 0.072 0.000 0.969 16 R CA -1.762 54.394 56.100 0.094 0.000 0.918 16 R CB 0.504 30.840 30.300 0.061 0.000 1.175 16 R HN 0.534 nan 8.270 nan 0.000 0.464 17 P HA 0.000 nan 4.420 nan 0.000 0.000 17 P CA 0.000 63.114 63.100 0.024 0.000 0.000 17 P CB 0.000 31.711 31.700 0.018 0.000 0.000