============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 8 0.900 35.223 65.094 26.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1htmE1 THR 10 HA 0.00 -0.06 0.19 -0.75 4.39 3.77 1htmE1 THR 10 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 1htmE1 THR 10 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1htmE1 ALA 11 H 0.00 0.29 0.14 -0.55 8.40 8.29 1htmE1 ALA 11 HA 0.00 0.05 0.43 -0.75 4.34 4.06 1htmE1 ALA 11 HB3 0.00 0.05 -0.00 -0.04 1.41 1.42 1htmE1 THR 12 H 0.00 0.16 0.16 -0.55 8.28 8.06 1htmE1 THR 12 HA 0.00 0.15 0.80 -0.75 4.39 4.58 1htmE1 THR 12 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 1htmE1 THR 12 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.05 1htmE1 LEU 13 H 0.00 0.30 0.10 -0.55 8.37 8.22 1htmE1 LEU 13 HA 0.00 0.13 0.73 -0.75 4.35 4.47 1htmE1 LEU 13 HB2 0.00 0.03 -0.11 -0.04 1.64 1.52 1htmE1 LEU 13 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 1htmE1 LEU 13 HG 0.01 0.06 -0.11 -0.04 1.64 1.56 1htmE1 LEU 13 HD13 0.01 0.00 0.03 -0.04 0.93 0.92 1htmE1 LEU 13 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1htmE1 CYS 14 H 0.00 0.21 0.10 -0.55 8.50 8.27 1htmE1 CYS 14 HA 0.01 0.16 0.85 -0.75 4.58 4.84 1htmE1 CYS 14 HB2 -0.00 0.02 0.06 -0.04 2.97 3.01 1htmE1 CYS 14 HB3 -0.00 -0.01 -0.00 -0.04 2.97 2.91 1htmE1 LEU 15 H 0.01 0.17 -0.10 -0.55 8.37 7.90 1htmE1 LEU 15 HA 0.01 0.05 0.41 -0.75 4.35 4.06 1htmE1 LEU 15 HB2 0.08 -0.01 0.05 -0.04 1.64 1.71 1htmE1 LEU 15 HB3 0.04 0.11 0.19 -0.04 1.64 1.93 1htmE1 LEU 15 HG 0.02 -0.14 -0.74 -0.04 1.64 0.74 1htmE1 LEU 15 HD13 0.03 0.00 -0.02 -0.04 0.93 0.91 1htmE1 LEU 15 HD23 0.02 0.02 -0.08 -0.04 0.89 0.80 1htmE1 GLY 16 H -0.06 0.19 0.12 -0.55 8.43 8.14 1htmE1 GLY 16 HA2 0.07 0.24 1.09 -0.51 4.01 4.90 1htmE1 GLY 16 HA3 -0.01 0.02 0.28 -0.51 4.01 3.79 1htmE1 HIS 17 H 0.14 0.27 0.08 -0.55 8.41 8.35 1htmE1 HIS 17 HA 0.00 0.23 0.67 -0.75 4.63 4.77 1htmE1 HIS 17 HB2 0.00 0.01 0.05 -0.04 3.26 3.29 1htmE1 HIS 17 HB3 0.00 0.03 0.06 -0.04 3.20 3.24 1htmE1 HIS 17 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.91 1htmE1 HIS 17 HE1 0.00 0.00 -0.16 -0.04 7.75 7.55