============================================================================= 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 71.038 102.687 36.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tnbP1 LYS 6 HA -0.00 -0.07 0.18 -0.75 4.32 3.67 1tnbP1 LYS 6 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 1tnbP1 LYS 6 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.70 1tnbP1 LYS 6 HG2 0.01 -0.06 -0.15 -0.04 1.46 1.22 1tnbP1 LYS 6 HG3 0.01 0.00 -0.00 -0.04 1.46 1.43 1tnbP1 LYS 6 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1tnbP1 LYS 6 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1tnbP1 LYS 6 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1tnbP1 LYS 6 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1tnbP1 CYS 7 H -0.00 0.13 -0.01 -0.55 8.50 8.07 1tnbP1 CYS 7 HA -0.02 0.22 0.91 -0.75 4.58 4.94 1tnbP1 CYS 7 HB2 -0.02 -0.04 0.12 -0.04 2.97 2.99 1tnbP1 CYS 7 HB3 -0.03 -0.01 0.00 -0.04 2.97 2.89 1tnbP1 VAL 8 H -0.01 0.24 -0.01 -0.55 8.24 7.90 1tnbP1 VAL 8 HA -0.00 0.04 0.58 -0.75 4.13 4.00 1tnbP1 VAL 8 HB -0.01 0.06 0.15 -0.04 2.12 2.29 1tnbP1 VAL 8 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1tnbP1 VAL 8 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 1tnbP1 ILE 9 H -0.08 0.17 0.19 -0.55 8.25 7.99 1tnbP1 ILE 9 HA -0.20 0.26 0.89 -0.75 4.18 4.38 1tnbP1 ILE 9 HB -0.47 0.01 0.16 -0.04 1.89 1.55 1tnbP1 ILE 9 HG12 -0.14 0.02 0.09 -0.04 1.49 1.42 1tnbP1 ILE 9 HG13 -0.85 -0.01 -0.16 -0.04 1.21 0.15 1tnbP1 ILE 9 HG23 -0.13 0.05 -0.15 -0.04 0.93 0.66 1tnbP1 ILE 9 HD13 -0.14 0.00 0.01 -0.04 0.88 0.71 1tnbP1 PHE 10 H 0.01 -0.01 -0.20 -0.55 8.34 7.60 1tnbP1 PHE 10 HA 0.00 0.23 0.49 -0.75 4.62 4.59 1tnbP1 PHE 10 HB2 0.00 -0.04 -0.01 -0.04 3.15 3.06 1tnbP1 PHE 10 HB3 0.00 0.03 0.05 -0.04 3.06 3.09 1tnbP1 PHE 10 HD2 0.00 -0.04 -0.01 -0.04 7.28 7.19 1tnbP1 PHE 10 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1tnbP1 PHE 10 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.26