============================================================================= 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 -8.383 -4.239 3.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA1 SER 5 H -0.02 0.14 0.01 -0.55 8.46 8.04 1bfzA1 SER 5 HA -0.09 -0.02 0.19 -0.75 4.49 3.81 1bfzA1 SER 5 HB2 -0.35 -0.05 0.04 -0.04 3.95 3.55 1bfzA1 SER 5 HB3 -0.28 -0.01 -0.04 -0.04 3.93 3.56 1bfzA1 TYR 4 H 0.01 0.16 0.09 -0.55 8.29 8.01 1bfzA1 TYR 4 HA 0.00 0.11 0.64 -0.75 4.56 4.56 1bfzA1 TYR 4 HB2 0.00 -0.02 0.04 -0.04 3.06 3.04 1bfzA1 TYR 4 HB3 0.00 0.03 -0.05 -0.04 2.98 2.92 1bfzA1 TYR 4 HD2 0.00 0.01 0.03 -0.04 7.15 7.14 1bfzA1 TYR 4 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1bfzA1 VAL 3 H 0.10 0.18 0.09 -0.55 8.24 8.06 1bfzA1 VAL 3 HA 0.05 0.14 0.56 -0.75 4.13 4.12 1bfzA1 VAL 3 HB 0.04 0.00 0.22 -0.04 2.12 2.34 1bfzA1 VAL 3 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 1bfzA1 VAL 3 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 1bfzA1 LYS 2 H 0.07 0.42 -0.11 -0.55 8.42 8.23 1bfzA1 LYS 2 HA 0.02 0.13 0.48 -0.75 4.32 4.19 1bfzA1 LYS 2 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1bfzA1 LYS 2 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.71 1bfzA1 LYS 2 HG2 0.02 -0.00 0.10 -0.04 1.46 1.54 1bfzA1 LYS 2 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1bfzA1 LYS 2 HD2 0.10 -0.00 0.04 -0.04 1.69 1.78 1bfzA1 LYS 2 HD3 0.05 0.03 0.09 -0.04 1.68 1.80 1bfzA1 LYS 2 HE2 0.05 0.01 0.04 -0.04 2.99 3.04 1bfzA1 LYS 2 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1bfzA1 ALA 1 H 0.02 0.56 -0.39 -0.55 8.40 8.05 1bfzA1 ALA 1 HA 0.01 0.14 0.36 -0.75 4.34 4.09 1bfzA1 ALA 1 HB3 0.01 0.03 -0.11 -0.04 1.41 1.29