============================================================================= 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 2 0.900 1.593 22.070 1.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3drjB1 ALA 1 HA -0.12 -0.03 0.17 -0.75 4.34 3.60 3drjB1 ALA 1 HB3 -0.37 -0.02 0.01 -0.04 1.41 0.99 3drjB1 HIS 2 H -0.26 0.19 0.12 -0.55 8.41 7.91 3drjB1 HIS 2 HA 0.00 0.15 0.82 -0.75 4.63 4.84 3drjB1 HIS 2 HB2 0.00 -0.02 0.00 -0.04 3.26 3.21 3drjB1 HIS 2 HB3 0.00 -0.01 0.05 -0.04 3.20 3.20 3drjB1 HIS 2 HD2 0.00 -0.01 0.00 -0.04 6.97 6.92 3drjB1 HIS 2 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.64 3drjB1 ALA 3 H 0.10 0.23 0.17 -0.55 8.40 8.35 3drjB1 ALA 3 HA 0.04 0.15 0.89 -0.75 4.34 4.67 3drjB1 ALA 3 HB3 0.02 0.03 -0.10 -0.04 1.41 1.32 3drjB1 LYS 4 H 0.02 0.13 0.13 -0.55 8.42 8.14 3drjB1 LYS 4 HA 0.02 -0.01 0.28 -0.75 4.32 3.85 3drjB1 LYS 4 HB2 0.01 0.03 0.06 -0.04 1.87 1.92 3drjB1 LYS 4 HB3 0.01 -0.00 0.05 -0.04 1.79 1.81 3drjB1 LYS 4 HG2 0.01 -0.03 0.14 -0.04 1.46 1.55 3drjB1 LYS 4 HG3 0.01 0.02 0.05 -0.04 1.46 1.51 3drjB1 LYS 4 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 3drjB1 LYS 4 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3drjB1 LYS 4 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3drjB1 LYS 4 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3drjB1 ALA 5 H 0.01 0.05 0.12 -0.55 8.40 8.04 3drjB1 ALA 5 HA 0.01 0.04 0.15 -0.75 4.34 3.77 3drjB1 ALA 5 HB3 0.01 0.12 0.12 -0.04 1.41 1.62