============================================================================= 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. PHE 3 1.000 5.871 8.994 -0.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p7rA4 CYS 1 HA -0.03 0.03 0.18 -0.75 4.58 4.00 2p7rA4 CYS 1 HB2 0.02 -0.37 0.01 -0.04 2.97 2.59 2p7rA4 CYS 1 HB3 0.06 -0.00 0.11 -0.04 2.97 3.10 2p7rA4 PRO 2 HA -0.28 0.15 0.67 -0.51 4.44 4.47 2p7rA4 PRO 2 HB2 -1.88 -0.03 0.01 -0.04 2.28 0.34 2p7rA4 PRO 2 HB3 -0.52 0.06 0.09 -0.04 2.02 1.60 2p7rA4 PRO 2 HG2 -0.39 0.04 0.07 -0.04 2.03 1.70 2p7rA4 PRO 2 HG3 -0.25 0.07 0.05 -0.04 2.03 1.87 2p7rA4 PRO 2 HD2 -0.29 0.02 0.20 -0.04 3.68 3.57 2p7rA4 PRO 2 HD3 -0.12 0.16 0.15 -0.04 3.65 3.80 2p7rA4 PHE 3 H -0.64 0.09 -0.04 -0.55 8.34 7.21 2p7rA4 PHE 3 HA 0.00 0.17 0.31 -0.75 4.62 4.35 2p7rA4 PHE 3 HB2 0.00 -0.04 0.07 -0.04 3.15 3.13 2p7rA4 PHE 3 HB3 0.00 0.05 -0.02 -0.04 3.06 3.04 2p7rA4 PHE 3 HD2 0.00 0.02 0.00 -0.04 7.28 7.26 2p7rA4 PHE 3 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 2p7rA4 PHE 3 HZ 0.00 0.02 0.01 -0.04 7.32 7.30 2p7rA4 VAL 4 H 0.12 0.00 0.06 -0.55 8.24 7.88 2p7rA4 VAL 4 HA 0.04 0.18 0.57 -0.75 4.13 4.17 2p7rA4 VAL 4 HB 0.09 0.01 -0.30 -0.04 2.12 1.88 2p7rA4 VAL 4 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 2p7rA4 VAL 4 HG23 0.03 0.01 0.08 -0.04 0.95 1.03 2p7rA4 CYS 5 H 0.03 0.09 -0.07 -0.55 8.50 7.99 2p7rA4 CYS 5 HA 0.02 0.18 0.51 -0.75 4.58 4.53 2p7rA4 CYS 5 HB2 0.02 0.03 0.05 -0.04 2.97 3.03 2p7rA4 CYS 5 HB3 0.03 0.06 -0.18 -0.04 2.97 2.83