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 3cfs_1_E DATA FIRST_RESID 27 DATA SEQUENCE QGITKPAIRR LARRG 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 27 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 27 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 27 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 27 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 28 G N 1.035 109.835 108.800 -0.000 0.000 3.574 28 G HA2 0.315 4.275 3.960 -0.000 0.000 0.262 28 G HA3 0.315 4.275 3.960 -0.000 0.000 0.262 28 G C 0.317 175.217 174.900 -0.000 0.000 1.231 28 G CA 0.003 45.103 45.100 -0.000 0.000 1.608 28 G HN 0.331 8.621 8.290 -0.000 0.000 0.628 29 I N -0.530 120.040 120.570 -0.000 0.000 3.708 29 I HA 0.054 4.224 4.170 -0.000 0.000 0.302 29 I C 1.806 177.923 176.117 -0.000 0.000 1.255 29 I CA 0.174 61.474 61.300 -0.000 0.000 1.362 29 I CB 0.526 38.526 38.000 -0.000 0.000 1.100 29 I HN 0.228 8.438 8.210 -0.000 0.000 0.434 30 T N 0.655 115.209 114.554 -0.000 0.000 2.900 30 T HA 0.004 4.354 4.350 -0.000 0.000 0.307 30 T C 1.405 176.105 174.700 -0.000 0.000 1.065 30 T CA -0.063 62.037 62.100 -0.000 0.000 1.105 30 T CB 0.806 69.674 68.868 -0.000 0.000 0.979 30 T HN 0.112 8.352 8.240 -0.000 0.000 0.544 31 K N 3.161 123.561 120.400 -0.000 0.000 2.057 31 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 31 K C -0.767 175.833 176.600 -0.000 0.000 1.049 31 K CA 1.304 57.591 56.287 -0.000 0.000 0.931 31 K CB -1.391 31.109 32.500 -0.000 0.000 0.714 31 K HN 0.512 8.762 8.250 -0.000 0.000 0.440 32 P HA -0.134 4.286 4.420 -0.000 0.000 0.216 32 P C 1.222 178.522 177.300 -0.000 0.000 1.150 32 P CA 1.592 64.692 63.100 -0.000 0.000 0.837 32 P CB -0.032 31.669 31.700 -0.000 0.000 0.786 33 A N -0.921 121.899 122.820 -0.000 0.000 1.929 33 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 33 A C 2.180 179.764 177.584 -0.000 0.000 1.176 33 A CA 1.122 53.159 52.037 -0.000 0.000 0.628 33 A CB -1.441 17.559 19.000 -0.000 0.000 0.816 33 A HN 0.107 8.257 8.150 -0.000 0.000 0.444 34 I N -1.067 119.503 120.570 -0.000 0.000 2.315 34 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 34 I C 2.699 178.816 176.117 -0.000 0.000 1.117 34 I CA 1.017 62.317 61.300 -0.000 0.000 1.404 34 I CB -0.278 37.722 38.000 -0.000 0.000 1.071 34 I HN 0.270 8.480 8.210 -0.000 0.000 0.419 35 R N 0.182 120.682 120.500 -0.000 0.000 2.115 35 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 35 R C 2.419 178.719 176.300 -0.000 0.000 1.111 35 R CA 0.971 57.071 56.100 -0.000 0.000 0.976 35 R CB -0.187 30.113 30.300 -0.000 0.000 0.870 35 R HN 0.295 8.565 8.270 -0.000 0.000 0.445 36 R N 0.567 121.067 120.500 -0.000 0.000 2.127 36 R HA 0.015 4.355 4.340 -0.000 0.000 0.217 36 R C 2.174 178.474 176.300 -0.000 0.000 1.074 36 R CA 0.554 56.654 56.100 -0.000 0.000 0.991 36 R CB -0.022 30.278 30.300 -0.000 0.000 0.895 36 R HN 0.223 8.493 8.270 -0.000 0.000 0.450 37 L N 0.516 121.739 121.223 -0.000 0.000 2.046 37 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 37 L C 2.372 179.242 176.870 -0.000 0.000 1.077 37 L CA 1.544 56.384 54.840 -0.000 0.000 0.747 37 L CB -0.495 41.564 42.059 -0.000 0.000 0.896 37 L HN 0.282 8.512 8.230 -0.000 0.000 0.432 38 A N 0.229 123.049 122.820 -0.000 0.000 1.908 38 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 38 A C 2.205 179.789 177.584 -0.000 0.000 1.181 38 A CA 1.717 53.754 52.037 -0.000 0.000 0.627 38 A CB -0.487 18.513 19.000 -0.000 0.000 0.818 38 A HN 0.450 8.600 8.150 -0.000 0.000 0.445 39 R N -1.071 119.428 120.500 -0.000 0.000 2.148 39 R HA 0.029 4.369 4.340 -0.000 0.000 0.223 39 R C 2.123 178.423 176.300 -0.000 0.000 1.088 39 R CA 1.134 57.234 56.100 -0.000 0.000 0.985 39 R CB -0.168 30.132 30.300 -0.000 0.000 0.880 39 R HN 0.431 8.701 8.270 -0.000 0.000 0.451 40 R N 0.219 120.719 120.500 -0.000 0.000 2.275 40 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 40 R C 0.625 176.925 176.300 -0.000 0.000 0.989 40 R CA 0.464 56.564 56.100 -0.000 0.000 1.016 40 R CB 0.426 30.726 30.300 -0.000 0.000 0.918 40 R HN 0.299 8.569 8.270 -0.000 0.000 0.473 41 G N 0.000 108.800 108.800 -0.000 0.000 0.000 41 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 41 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 41 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 41 G HN 0.000 8.290 8.290 -0.000 0.000 0.000