============================================================================= 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 4 0.900 0.120 16.927 29.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d4bD1 THR 6 HA -0.01 0.06 0.17 -0.75 4.39 3.85 3d4bD1 THR 6 HB 0.04 0.16 0.24 -0.04 4.32 4.72 3d4bD1 THR 6 HG23 0.07 0.02 0.06 -0.04 1.22 1.33 3d4bD1 SER 7 H -0.07 0.17 0.12 -0.55 8.46 8.13 3d4bD1 SER 7 HA -0.05 0.01 0.28 -0.75 4.49 3.97 3d4bD1 SER 7 HB2 -0.02 0.26 0.28 -0.04 3.95 4.43 3d4bD1 SER 7 HB3 -0.02 0.01 0.24 -0.04 3.93 4.12 3d4bD1 ARG 8 H -0.19 0.08 0.00 -0.55 8.46 7.80 3d4bD1 ARG 8 HA -0.33 0.01 0.21 -0.75 4.34 3.48 3d4bD1 ARG 8 HB2 -0.08 -0.05 0.10 -0.04 1.90 1.83 3d4bD1 ARG 8 HB3 -0.05 0.16 0.27 -0.04 1.80 2.13 3d4bD1 ARG 8 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 3d4bD1 ARG 8 HG3 -0.00 0.08 0.09 -0.04 1.67 1.80 3d4bD1 ARG 8 HD2 0.09 0.05 0.02 -0.04 3.22 3.34 3d4bD1 ARG 8 HD3 0.03 -0.05 0.03 -0.04 3.22 3.18 3d4bD1 HIS 9 H -0.26 0.00 -0.35 -0.55 8.41 7.26 3d4bD1 HIS 9 HA 0.00 0.08 0.33 -0.75 4.63 4.29 3d4bD1 HIS 9 HB2 0.00 0.16 0.09 -0.04 3.26 3.48 3d4bD1 HIS 9 HB3 0.00 -0.00 0.08 -0.04 3.20 3.23 3d4bD1 HIS 9 HD2 0.00 0.06 -0.19 -0.04 6.97 6.79 3d4bD1 HIS 9 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 3d4bD1 LYS 10 H 0.02 0.75 -0.02 -0.55 8.42 8.62 3d4bD1 LYS 10 HA 0.03 0.16 0.60 -0.75 4.32 4.36 3d4bD1 LYS 10 HB2 0.01 0.16 0.15 -0.04 1.87 2.14 3d4bD1 LYS 10 HB3 0.01 -0.04 0.06 -0.04 1.79 1.79 3d4bD1 LYS 10 HG2 0.01 0.01 0.00 -0.04 1.46 1.43 3d4bD1 LYS 10 HG3 -0.00 0.07 -0.11 -0.04 1.46 1.38 3d4bD1 LYS 10 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3d4bD1 LYS 10 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 3d4bD1 LYS 10 HE2 -0.01 0.11 0.01 -0.04 2.99 3.06 3d4bD1 LYS 10 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.89 3d4bD1 LEU 12 HA 0.01 -0.11 0.22 -0.75 4.35 3.71 3d4bD1 LEU 12 HB2 0.01 0.00 -0.09 -0.04 1.64 1.52 3d4bD1 LEU 12 HB3 0.01 0.00 -0.12 -0.04 1.64 1.49 3d4bD1 LEU 12 HG 0.01 0.03 -0.75 -0.04 1.64 0.89 3d4bD1 LEU 12 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 3d4bD1 LEU 12 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 3d4bD1 MET 13 H 0.01 0.09 0.11 -0.55 8.47 8.12 3d4bD1 MET 13 HA 0.01 0.19 0.95 -0.75 4.52 4.91 3d4bD1 MET 13 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 3d4bD1 MET 13 HB3 0.00 -0.03 0.14 -0.04 2.03 2.11 3d4bD1 MET 13 HG2 0.00 -0.10 -0.18 -0.04 2.63 2.31 3d4bD1 MET 13 HG3 0.00 0.05 0.06 -0.04 2.56 2.63 3d4bD1 MET 13 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 3d4bD1 ALA 14 H 0.01 0.29 0.01 -0.55 8.40 8.16 3d4bD1 ALA 14 HA 0.00 0.21 0.55 -0.75 4.34 4.35 3d4bD1 ALA 14 HB3 0.01 0.02 0.03 -0.04 1.41 1.43