============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 1 1.000 7.053 27.817 20.679 -99.200 -91.000 HIS 2 0.900 -0.792 29.615 17.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3er3I1 PHE 2 HA -0.14 -0.08 0.19 -0.75 4.62 3.84 3er3I1 PHE 2 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.12 3er3I1 PHE 2 HB3 -0.01 -0.04 -0.07 -0.04 3.06 2.90 3er3I1 PHE 2 HD2 -0.04 -0.01 0.03 -0.04 7.28 7.22 3er3I1 PHE 2 HE2 -0.02 -0.00 0.01 -0.04 7.38 7.33 3er3I1 PHE 2 HZ -0.02 -0.00 0.01 -0.04 7.32 7.27 3er3I1 HIS 3 H 0.05 0.14 0.02 -0.55 8.41 8.07 3er3I1 HIS 3 HA 0.07 0.32 0.72 -0.75 4.63 4.99 3er3I1 HIS 3 HB2 0.05 -0.02 0.10 -0.04 3.26 3.34 3er3I1 HIS 3 HB3 0.04 0.03 0.08 -0.04 3.20 3.30 3er3I1 HIS 3 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.93 3er3I1 HIS 3 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 3er3I1 LYS 5 HA 0.01 0.01 0.08 -0.75 4.32 3.66 3er3I1 LYS 5 HB2 0.00 -0.00 0.03 -0.04 1.87 1.86 3er3I1 LYS 5 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 3er3I1 LYS 5 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 3er3I1 LYS 5 HG3 0.00 -0.00 0.01 -0.04 1.46 1.42 3er3I1 LYS 5 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 3er3I1 LYS 5 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 3er3I1 LYS 5 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3er3I1 LYS 5 HE3 0.00 0.00 0.01 -0.04 2.99 2.96