============================================================================= 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 -8.903 -1.064 4.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfzA13 SER 5 H -0.09 0.14 0.04 -0.55 8.46 8.00 1bfzA13 SER 5 HA -0.27 -0.03 0.17 -0.75 4.49 3.60 1bfzA13 SER 5 HB2 -0.44 0.01 0.04 -0.04 3.95 3.51 1bfzA13 SER 5 HB3 -0.13 0.01 0.06 -0.04 3.93 3.83 1bfzA13 TYR 4 H -0.01 0.12 0.09 -0.55 8.29 7.94 1bfzA13 TYR 4 HA 0.00 0.14 0.75 -0.75 4.56 4.70 1bfzA13 TYR 4 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 1bfzA13 TYR 4 HB3 0.00 0.06 0.03 -0.04 2.98 3.03 1bfzA13 TYR 4 HD2 0.00 0.01 0.00 -0.04 7.15 7.12 1bfzA13 TYR 4 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1bfzA13 VAL 3 H 0.11 0.12 0.15 -0.55 8.24 8.07 1bfzA13 VAL 3 HA 0.04 0.12 0.58 -0.75 4.13 4.12 1bfzA13 VAL 3 HB 0.03 0.03 -0.02 -0.04 2.12 2.12 1bfzA13 VAL 3 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 1bfzA13 VAL 3 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.93 1bfzA13 LYS 2 H 0.03 0.18 0.09 -0.55 8.42 8.17 1bfzA13 LYS 2 HA 0.02 0.11 0.35 -0.75 4.32 4.05 1bfzA13 LYS 2 HB2 0.02 0.00 0.20 -0.04 1.87 2.05 1bfzA13 LYS 2 HB3 0.01 0.03 0.13 -0.04 1.79 1.92 1bfzA13 LYS 2 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1bfzA13 LYS 2 HG3 0.02 0.03 -0.02 -0.04 1.46 1.46 1bfzA13 LYS 2 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1bfzA13 LYS 2 HD3 0.04 0.05 0.05 -0.04 1.68 1.78 1bfzA13 LYS 2 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 1bfzA13 LYS 2 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 1bfzA13 ALA 1 H 0.02 0.47 -0.06 -0.55 8.40 8.29 1bfzA13 ALA 1 HA 0.01 0.14 0.41 -0.75 4.34 4.14 1bfzA13 ALA 1 HB3 0.01 0.03 -0.13 -0.04 1.41 1.28