============================================================================= 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 3 0.900 -12.240 -1.972 -3.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hikB1 PRO 1 HA -0.09 -0.09 0.25 -0.51 4.44 3.99 3hikB1 PRO 1 HB2 -0.05 0.01 -0.08 -0.04 2.28 2.11 3hikB1 PRO 1 HB3 -0.10 0.02 0.06 -0.04 2.02 1.96 3hikB1 PRO 1 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.97 3hikB1 PRO 1 HG3 -0.04 -0.01 0.04 -0.04 2.03 1.98 3hikB1 PRO 1 HD2 -0.02 -0.01 0.04 -0.04 3.68 3.65 3hikB1 PRO 1 HD3 -0.03 -0.01 0.04 -0.04 3.65 3.61 3hikB1 LEU 2 H -0.18 0.10 0.11 -0.55 8.37 7.86 3hikB1 LEU 2 HA -0.03 0.20 0.65 -0.75 4.35 4.42 3hikB1 LEU 2 HB2 -0.08 -0.01 0.08 -0.04 1.64 1.58 3hikB1 LEU 2 HB3 -0.00 0.01 0.14 -0.04 1.64 1.74 3hikB1 LEU 2 HG -0.05 -0.06 -0.10 -0.04 1.64 1.40 3hikB1 LEU 2 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 3hikB1 LEU 2 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 3hikB1 HIS 3 H -0.25 0.25 -0.03 -0.55 8.41 7.84 3hikB1 HIS 3 HA 0.00 0.09 0.38 -0.75 4.63 4.35 3hikB1 HIS 3 HB2 0.00 -0.05 0.11 -0.04 3.26 3.28 3hikB1 HIS 3 HB3 0.00 0.12 0.03 -0.04 3.20 3.31 3hikB1 HIS 3 HD2 0.00 0.00 -0.12 -0.04 6.97 6.81 3hikB1 HIS 3 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.62 3hikB1 SER 4 H 0.13 0.10 0.02 -0.55 8.46 8.16 3hikB1 SER 4 HA 0.06 0.16 0.35 -0.75 4.49 4.30 3hikB1 SER 4 HB2 0.04 0.04 0.06 -0.04 3.95 4.05 3hikB1 SER 4 HB3 0.04 0.03 0.06 -0.04 3.93 4.02