============================================================================= 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 -9.002 -2.655 4.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA7 SER 5 H -0.11 0.13 0.03 -0.55 8.46 7.96 1bfzA7 SER 5 HA -0.26 -0.02 0.21 -0.75 4.49 3.66 1bfzA7 SER 5 HB2 -0.30 -0.00 0.04 -0.04 3.95 3.65 1bfzA7 SER 5 HB3 -0.68 -0.04 0.01 -0.04 3.93 3.18 1bfzA7 TYR 4 H -0.13 0.18 0.10 -0.55 8.29 7.89 1bfzA7 TYR 4 HA 0.00 0.17 0.83 -0.75 4.56 4.81 1bfzA7 TYR 4 HB2 0.00 -0.01 -0.05 -0.04 3.06 2.95 1bfzA7 TYR 4 HB3 0.00 0.02 -0.01 -0.04 2.98 2.95 1bfzA7 TYR 4 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 1bfzA7 TYR 4 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1bfzA7 VAL 3 H 0.12 0.18 0.12 -0.55 8.24 8.11 1bfzA7 VAL 3 HA 0.05 0.17 0.72 -0.75 4.13 4.31 1bfzA7 VAL 3 HB 0.04 -0.02 0.17 -0.04 2.12 2.27 1bfzA7 VAL 3 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 1bfzA7 VAL 3 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1bfzA7 LYS 2 H 0.04 0.23 0.06 -0.55 8.42 8.20 1bfzA7 LYS 2 HA 0.02 0.09 0.42 -0.75 4.32 4.10 1bfzA7 LYS 2 HB2 0.02 0.01 0.20 -0.04 1.87 2.06 1bfzA7 LYS 2 HB3 0.02 0.03 0.12 -0.04 1.79 1.91 1bfzA7 LYS 2 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 1bfzA7 LYS 2 HG3 0.03 0.01 -0.06 -0.04 1.46 1.40 1bfzA7 LYS 2 HD2 0.07 -0.00 -0.03 -0.04 1.69 1.68 1bfzA7 LYS 2 HD3 0.08 -0.03 -0.21 -0.04 1.68 1.48 1bfzA7 LYS 2 HE2 0.03 -0.01 0.05 -0.04 2.99 3.01 1bfzA7 LYS 2 HE3 0.04 0.10 0.09 -0.04 2.99 3.17 1bfzA7 ALA 1 H 0.02 0.46 -0.07 -0.55 8.40 8.26 1bfzA7 ALA 1 HA 0.01 0.14 0.37 -0.75 4.34 4.10 1bfzA7 ALA 1 HB3 0.01 0.03 -0.11 -0.04 1.41 1.29