============================================================================= 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 4.672 34.841 56.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c5lB1 PRO 1 HA 0.04 -0.07 0.16 -0.51 4.44 4.06 3c5lB1 PRO 1 HB2 0.04 0.06 0.05 -0.04 2.28 2.39 3c5lB1 PRO 1 HB3 0.02 -0.07 0.06 -0.04 2.02 1.99 3c5lB1 PRO 1 HG2 0.03 0.09 -0.10 -0.04 2.03 2.01 3c5lB1 PRO 1 HG3 0.01 -0.05 -0.00 -0.04 2.03 1.95 3c5lB1 PRO 1 HD2 -0.03 -0.03 0.01 -0.04 3.68 3.59 3c5lB1 PRO 1 HD3 -0.00 -0.04 0.02 -0.04 3.65 3.59 3c5lB1 PRO 2 HA 0.05 0.02 0.46 -0.51 4.44 4.46 3c5lB1 PRO 2 HB2 0.02 -0.00 0.02 -0.04 2.28 2.28 3c5lB1 PRO 2 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3c5lB1 PRO 2 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 3c5lB1 PRO 2 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 3c5lB1 PRO 2 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 3c5lB1 PRO 2 HD3 0.04 0.09 0.15 -0.04 3.65 3.88 3c5lB1 HIS 3 H -0.26 0.25 0.26 -0.55 8.41 8.11 3c5lB1 HIS 3 HA 0.00 0.05 0.55 -0.75 4.63 4.48 3c5lB1 HIS 3 HB2 0.00 -0.11 0.09 -0.04 3.26 3.20 3c5lB1 HIS 3 HB3 0.00 0.15 -0.17 -0.04 3.20 3.14 3c5lB1 HIS 3 HD2 0.00 0.19 -0.14 -0.04 6.97 6.97 3c5lB1 HIS 3 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.63 3c5lB1 SER 4 H 0.09 0.10 0.05 -0.55 8.46 8.15 3c5lB1 SER 4 HA -0.05 0.17 0.42 -0.75 4.49 4.27 3c5lB1 SER 4 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 3c5lB1 SER 4 HB3 0.01 0.02 0.05 -0.04 3.93 3.96