============================================================================= 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. TYR 2 0.840 -8.728 -3.091 3.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA14 SER 5 H -0.07 0.14 0.04 -0.55 8.46 8.03 1bfzA14 SER 5 HA -0.20 -0.03 0.17 -0.75 4.49 3.68 1bfzA14 SER 5 HB2 -0.55 0.00 0.04 -0.04 3.95 3.40 1bfzA14 SER 5 HB3 -0.17 0.01 0.06 -0.04 3.93 3.80 1bfzA14 TYR 4 H -0.12 0.08 0.07 -0.55 8.29 7.77 1bfzA14 TYR 4 HA 0.00 0.12 0.51 -0.75 4.56 4.44 1bfzA14 TYR 4 HB2 0.00 -0.01 -0.04 -0.04 3.06 2.97 1bfzA14 TYR 4 HB3 0.00 0.02 -0.01 -0.04 2.98 2.95 1bfzA14 TYR 4 HD2 0.00 0.01 0.01 -0.04 7.15 7.13 1bfzA14 TYR 4 HE2 0.00 0.02 -0.01 -0.04 6.85 6.81 1bfzA14 VAL 3 H 0.13 0.15 0.10 -0.55 8.24 8.07 1bfzA14 VAL 3 HA 0.05 0.14 0.57 -0.75 4.13 4.14 1bfzA14 VAL 3 HB 0.04 0.03 0.08 -0.04 2.12 2.23 1bfzA14 VAL 3 HG13 0.04 0.00 0.13 -0.04 0.97 1.11 1bfzA14 VAL 3 HG23 0.02 0.00 -0.03 -0.04 0.95 0.91 1bfzA14 LYS 2 H 0.06 0.44 0.05 -0.55 8.42 8.42 1bfzA14 LYS 2 HA 0.03 0.09 0.39 -0.75 4.32 4.08 1bfzA14 LYS 2 HB2 0.04 0.01 0.18 -0.04 1.87 2.06 1bfzA14 LYS 2 HB3 0.03 -0.00 0.12 -0.04 1.79 1.89 1bfzA14 LYS 2 HG2 0.06 -0.01 -0.04 -0.04 1.46 1.43 1bfzA14 LYS 2 HG3 0.12 -0.06 -0.23 -0.04 1.46 1.25 1bfzA14 LYS 2 HD2 0.06 0.10 0.05 -0.04 1.69 1.86 1bfzA14 LYS 2 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 1bfzA14 LYS 2 HE2 0.18 -0.14 0.05 -0.04 2.99 3.05 1bfzA14 LYS 2 HE3 0.08 0.01 0.03 -0.04 2.99 3.07 1bfzA14 ALA 1 H 0.02 0.59 -0.17 -0.55 8.40 8.30 1bfzA14 ALA 1 HA 0.01 0.14 0.41 -0.75 4.34 4.14 1bfzA14 ALA 1 HB3 0.01 0.03 -0.14 -0.04 1.41 1.27