============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bk6D1 ALA 127 HA 0.00 -0.02 0.10 -0.75 4.34 3.66 1bk6D1 ALA 127 HB3 0.00 -0.01 0.05 -0.04 1.41 1.40 1bk6D1 LYS 128 H 0.00 0.20 0.08 -0.55 8.42 8.14 1bk6D1 LYS 128 HA 0.00 0.07 0.61 -0.75 4.32 4.24 1bk6D1 LYS 128 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 1bk6D1 LYS 128 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 1bk6D1 LYS 128 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 1bk6D1 LYS 128 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 1bk6D1 LYS 128 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1bk6D1 LYS 128 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1bk6D1 LYS 128 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1bk6D1 LYS 128 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1bk6D1 LYS 129 H 0.00 0.18 0.17 -0.55 8.42 8.22 1bk6D1 LYS 129 HA 0.00 0.16 0.95 -0.75 4.32 4.67 1bk6D1 LYS 129 HB2 0.00 -0.02 0.12 -0.04 1.87 1.94 1bk6D1 LYS 129 HB3 0.00 0.02 -0.06 -0.04 1.79 1.71 1bk6D1 LYS 129 HG2 0.00 0.01 -0.13 -0.04 1.46 1.30 1bk6D1 LYS 129 HG3 0.00 0.12 -0.14 -0.04 1.46 1.41 1bk6D1 LYS 129 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1bk6D1 LYS 129 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.60 1bk6D1 LYS 129 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1bk6D1 LYS 129 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 1bk6D1 ALA 130 H 0.00 0.23 0.17 -0.55 8.40 8.25 1bk6D1 ALA 130 HA 0.00 0.13 0.87 -0.75 4.34 4.59 1bk6D1 ALA 130 HB3 0.00 0.00 -0.02 -0.04 1.41 1.35 1bk6D1 ALA 131 H 0.00 0.17 0.08 -0.55 8.40 8.10 1bk6D1 ALA 131 HA 0.00 0.07 0.16 -0.75 4.34 3.81 1bk6D1 ALA 131 HB3 0.00 0.07 0.08 -0.04 1.41 1.52