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 2fuu_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARKS TGGKA 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.445 121.945 120.500 -0.000 0.000 4.680 2 R HA 0.108 4.448 4.340 -0.000 0.000 0.222 2 R C -0.327 175.973 176.300 -0.000 0.000 1.803 2 R CA -0.131 55.969 56.100 -0.000 0.000 1.560 2 R CB -1.321 28.980 30.300 -0.000 0.000 1.412 2 R HN 0.386 8.656 8.270 -0.000 0.000 0.815 6 T N -0.053 114.501 114.554 -0.000 0.000 2.906 6 T HA 0.347 4.697 4.350 -0.000 0.000 0.295 6 T C -1.802 172.898 174.700 -0.000 0.000 1.075 6 T CA -0.693 61.407 62.100 -0.000 0.000 1.005 6 T CB 0.843 69.711 68.868 -0.000 0.000 1.136 6 T HN -0.058 8.182 8.240 -0.000 0.000 0.498 7 A N 3.745 126.565 122.820 -0.000 0.000 2.758 7 A HA 0.378 4.698 4.320 -0.000 0.000 0.223 7 A C 0.127 177.711 177.584 -0.000 0.000 0.877 7 A CA 0.137 52.173 52.037 -0.000 0.000 1.152 7 A CB 0.492 19.492 19.000 -0.000 0.000 1.239 7 A HN 0.608 8.758 8.150 -0.000 0.000 0.470 8 R N 0.793 121.293 120.500 -0.000 0.000 2.105 8 R HA -0.391 3.949 4.340 -0.000 0.000 0.239 8 R C 0.733 177.033 176.300 -0.000 0.000 1.135 8 R CA 2.609 58.709 56.100 -0.000 0.000 0.967 8 R CB 0.037 30.337 30.300 -0.000 0.000 0.861 8 R HN -0.092 8.178 8.270 -0.000 0.000 0.442 9 K N -3.982 116.418 120.400 -0.000 0.000 2.103 9 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 9 K C 0.323 176.923 176.600 -0.000 0.000 1.048 9 K CA 1.164 57.451 56.287 -0.000 0.000 0.930 9 K CB -0.463 32.037 32.500 -0.000 0.000 0.716 9 K HN -0.144 8.090 8.250 -0.000 0.016 0.444 10 S N -0.077 115.623 115.700 -0.000 0.000 2.584 10 S HA 0.040 4.510 4.470 -0.000 0.000 0.273 10 S C 0.059 174.659 174.600 -0.000 0.000 1.311 10 S CA -0.481 57.719 58.200 -0.000 0.000 1.034 10 S CB 1.787 64.987 63.200 -0.000 0.000 0.939 10 S HN -0.427 7.764 8.310 -0.000 0.119 0.513 11 T N 1.623 116.177 114.554 -0.000 0.000 3.115 11 T HA 0.017 4.367 4.350 -0.000 0.000 0.235 11 T C 0.495 175.195 174.700 -0.000 0.000 0.999 11 T CA 0.402 62.502 62.100 -0.000 0.000 1.276 11 T CB 0.370 69.238 68.868 -0.000 0.000 0.967 11 T HN 0.025 8.265 8.240 -0.000 0.000 0.420 12 G N 1.489 110.289 108.800 -0.000 0.000 1.882 12 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.256 12 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.256 12 G C -1.202 173.698 174.900 -0.000 0.000 2.065 12 G CA -0.527 44.573 45.100 -0.000 0.000 0.882 12 G HN -0.471 7.819 8.290 -0.000 0.000 0.574 13 G N 0.389 109.189 108.800 -0.000 0.000 2.380 13 G HA2 0.141 4.101 3.960 -0.000 0.000 0.262 13 G HA3 0.141 4.101 3.960 -0.000 0.000 0.262 13 G C -0.068 174.832 174.900 -0.000 0.000 1.243 13 G CA -0.616 44.483 45.100 -0.000 0.000 0.865 13 G HN 0.031 8.321 8.290 -0.000 0.000 0.513 14 K N 1.181 121.581 120.400 -0.000 0.000 2.103 14 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 14 K C 1.036 177.636 176.600 -0.000 0.000 1.048 14 K CA 0.918 57.205 56.287 -0.000 0.000 0.930 14 K CB 0.240 32.740 32.500 -0.000 0.000 0.716 14 K HN 0.587 8.837 8.250 -0.000 0.000 0.444 15 A N 0.000 122.820 122.820 -0.000 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 15 A HN 0.000 8.137 8.150 -0.000 0.013 0.486