============================================================================= 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 6.380 7.945 -0.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p7rA9 CYS 1 HA -0.14 0.01 0.16 -0.75 4.58 3.86 2p7rA9 CYS 1 HB2 -0.08 -0.15 -0.06 -0.04 2.97 2.63 2p7rA9 CYS 1 HB3 -0.23 -0.01 0.06 -0.04 2.97 2.75 2p7rA9 PRO 2 HA -0.21 0.13 0.64 -0.51 4.44 4.49 2p7rA9 PRO 2 HB2 -0.95 -0.04 -0.01 -0.04 2.28 1.24 2p7rA9 PRO 2 HB3 -0.25 0.04 0.09 -0.04 2.02 1.86 2p7rA9 PRO 2 HG2 -0.41 0.02 0.06 -0.04 2.03 1.67 2p7rA9 PRO 2 HG3 -0.25 0.06 0.06 -0.04 2.03 1.86 2p7rA9 PRO 2 HD2 -1.03 0.01 0.17 -0.04 3.68 2.79 2p7rA9 PRO 2 HD3 -0.31 0.13 0.14 -0.04 3.65 3.56 2p7rA9 PHE 3 H -1.13 0.04 -0.12 -0.55 8.34 6.57 2p7rA9 PHE 3 HA 0.00 0.13 0.36 -0.75 4.62 4.36 2p7rA9 PHE 3 HB2 0.00 -0.12 0.10 -0.04 3.15 3.09 2p7rA9 PHE 3 HB3 0.00 0.06 0.03 -0.04 3.06 3.10 2p7rA9 PHE 3 HD2 0.00 0.03 -0.06 -0.04 7.28 7.22 2p7rA9 PHE 3 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 2p7rA9 PHE 3 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 2p7rA9 VAL 4 H 0.15 0.03 -0.09 -0.55 8.24 7.79 2p7rA9 VAL 4 HA 0.02 0.16 0.07 -0.75 4.13 3.62 2p7rA9 VAL 4 HB 0.04 0.19 0.18 -0.04 2.12 2.50 2p7rA9 VAL 4 HG13 0.05 -0.03 0.03 -0.04 0.97 0.98 2p7rA9 VAL 4 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 2p7rA9 CYS 5 H -0.00 0.42 -0.11 -0.55 8.50 8.25 2p7rA9 CYS 5 HA 0.01 0.10 0.01 -0.75 4.58 3.95 2p7rA9 CYS 5 HB2 0.02 0.00 0.10 -0.04 2.97 3.05 2p7rA9 CYS 5 HB3 0.04 0.14 0.18 -0.04 2.97 3.28