============================================================================= 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. PHE 5 1.000 33.967 84.680 60.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tnbM1 LYS 6 HA 0.00 -0.07 0.18 -0.75 4.32 3.67 1tnbM1 LYS 6 HB2 0.00 0.01 0.03 -0.04 1.87 1.88 1tnbM1 LYS 6 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 1tnbM1 LYS 6 HG2 0.01 -0.06 -0.16 -0.04 1.46 1.21 1tnbM1 LYS 6 HG3 0.01 0.00 -0.00 -0.04 1.46 1.42 1tnbM1 LYS 6 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1tnbM1 LYS 6 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1tnbM1 LYS 6 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1tnbM1 LYS 6 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1tnbM1 CYS 7 H -0.00 0.14 -0.01 -0.55 8.50 8.07 1tnbM1 CYS 7 HA -0.02 0.21 0.87 -0.75 4.58 4.89 1tnbM1 CYS 7 HB2 -0.02 -0.04 0.13 -0.04 2.97 3.00 1tnbM1 CYS 7 HB3 -0.03 -0.00 -0.00 -0.04 2.97 2.89 1tnbM1 VAL 8 H -0.01 0.23 -0.01 -0.55 8.24 7.90 1tnbM1 VAL 8 HA 0.00 0.05 0.61 -0.75 4.13 4.03 1tnbM1 VAL 8 HB -0.01 0.06 0.16 -0.04 2.12 2.29 1tnbM1 VAL 8 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1tnbM1 VAL 8 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 1tnbM1 ILE 9 H -0.07 0.18 0.18 -0.55 8.25 7.99 1tnbM1 ILE 9 HA -0.19 0.25 0.87 -0.75 4.18 4.35 1tnbM1 ILE 9 HB -0.48 0.01 0.16 -0.04 1.89 1.54 1tnbM1 ILE 9 HG12 -0.12 0.02 0.09 -0.04 1.49 1.44 1tnbM1 ILE 9 HG13 -0.73 -0.01 -0.17 -0.04 1.21 0.26 1tnbM1 ILE 9 HG23 -0.13 0.04 -0.16 -0.04 0.93 0.64 1tnbM1 ILE 9 HD13 -0.13 0.00 0.00 -0.04 0.88 0.71 1tnbM1 PHE 10 H 0.02 -0.01 -0.20 -0.55 8.34 7.59 1tnbM1 PHE 10 HA 0.00 0.23 0.47 -0.75 4.62 4.56 1tnbM1 PHE 10 HB2 0.00 -0.04 -0.01 -0.04 3.15 3.06 1tnbM1 PHE 10 HB3 0.00 0.03 0.05 -0.04 3.06 3.09 1tnbM1 PHE 10 HD2 0.00 -0.04 -0.01 -0.04 7.28 7.19 1tnbM1 PHE 10 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1tnbM1 PHE 10 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.26