============================================================================= 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 -8.462 -2.572 4.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA4 SER 5 H -0.09 0.13 0.04 -0.55 8.46 7.98 1bfzA4 SER 5 HA -0.19 -0.02 0.20 -0.75 4.49 3.72 1bfzA4 SER 5 HB2 -0.84 -0.05 0.01 -0.04 3.95 3.03 1bfzA4 SER 5 HB3 -0.63 -0.00 -0.06 -0.04 3.93 3.19 1bfzA4 TYR 4 H -0.15 0.14 0.07 -0.55 8.29 7.80 1bfzA4 TYR 4 HA 0.00 0.16 0.67 -0.75 4.56 4.63 1bfzA4 TYR 4 HB2 0.00 -0.01 -0.07 -0.04 3.06 2.94 1bfzA4 TYR 4 HB3 0.00 0.05 -0.01 -0.04 2.98 2.97 1bfzA4 TYR 4 HD2 0.00 0.02 -0.03 -0.04 7.15 7.10 1bfzA4 TYR 4 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1bfzA4 VAL 3 H 0.13 0.17 0.13 -0.55 8.24 8.12 1bfzA4 VAL 3 HA 0.05 0.14 0.78 -0.75 4.13 4.34 1bfzA4 VAL 3 HB 0.04 0.03 0.07 -0.04 2.12 2.21 1bfzA4 VAL 3 HG13 0.04 0.01 0.10 -0.04 0.97 1.08 1bfzA4 VAL 3 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.82 1bfzA4 LYS 2 H 0.04 0.22 0.05 -0.55 8.42 8.18 1bfzA4 LYS 2 HA 0.03 0.12 0.47 -0.75 4.32 4.18 1bfzA4 LYS 2 HB2 0.02 -0.00 0.19 -0.04 1.87 2.04 1bfzA4 LYS 2 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 1bfzA4 LYS 2 HG2 0.04 -0.00 0.01 -0.04 1.46 1.46 1bfzA4 LYS 2 HG3 0.07 -0.01 -0.11 -0.04 1.46 1.36 1bfzA4 LYS 2 HD2 0.05 0.09 0.08 -0.04 1.69 1.87 1bfzA4 LYS 2 HD3 0.03 -0.02 0.05 -0.04 1.68 1.70 1bfzA4 LYS 2 HE2 0.04 -0.00 0.04 -0.04 2.99 3.02 1bfzA4 LYS 2 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1bfzA4 ALA 1 H 0.02 0.59 -0.17 -0.55 8.40 8.29 1bfzA4 ALA 1 HA 0.01 0.14 0.35 -0.75 4.34 4.07 1bfzA4 ALA 1 HB3 0.01 0.03 -0.11 -0.04 1.41 1.29