============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 5 1.040 6.847 1.321 4.020 -99.200 -91.000 TRP6 5 1.020 8.831 1.321 5.360 -99.200 -91.000 HIS 6 0.900 10.487 -4.995 0.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA39 LEU 1 HA 0.01 -0.11 0.16 -0.75 4.35 3.65 1hffA39 LEU 1 HB2 0.01 -0.01 0.05 -0.04 1.64 1.64 1hffA39 LEU 1 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 1hffA39 LEU 1 HG 0.01 0.00 -0.04 -0.04 1.64 1.57 1hffA39 LEU 1 HD13 0.02 -0.00 -0.24 -0.04 0.93 0.67 1hffA39 LEU 1 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1hffA39 GLY 2 H 0.02 0.05 0.02 -0.55 8.43 7.97 1hffA39 GLY 2 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 1hffA39 GLY 2 HA3 0.01 0.22 0.87 -0.51 4.01 4.60 1hffA39 ALA 3 H 0.03 0.10 0.14 -0.55 8.40 8.12 1hffA39 ALA 3 HA 0.03 0.20 0.95 -0.75 4.34 4.77 1hffA39 ALA 3 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 1hffA39 SER 4 H 0.03 0.21 0.12 -0.55 8.46 8.28 1hffA39 SER 4 HA 0.10 0.14 0.89 -0.75 4.49 4.86 1hffA39 SER 4 HB2 -0.02 0.03 -0.03 -0.04 3.95 3.88 1hffA39 SER 4 HB3 0.04 0.03 0.06 -0.04 3.93 4.01 1hffA39 TRP 5 H 0.27 0.14 0.16 -0.55 7.97 7.99 1hffA39 TRP 5 HA 0.04 0.17 0.82 -0.75 4.62 4.90 1hffA39 TRP 5 HB2 0.03 0.02 0.02 -0.04 3.23 3.25 1hffA39 TRP 5 HB3 0.05 0.05 -0.06 -0.04 3.23 3.22 1hffA39 TRP 5 HD1 0.02 0.05 -0.09 -0.04 7.22 7.16 1hffA39 TRP 5 HE1 0.02 0.03 -0.07 -0.04 10.20 10.13 1hffA39 TRP 5 HE3 0.03 0.06 -0.22 -0.04 7.59 7.42 1hffA39 TRP 5 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 1hffA39 TRP 5 HZ3 -0.00 0.07 -0.11 -0.04 7.13 7.05 1hffA39 TRP 5 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1hffA39 HIS 6 H -1.16 0.04 0.13 -0.55 8.41 6.87 1hffA39 HIS 6 HA -0.08 0.12 0.58 -0.75 4.63 4.49 1hffA39 HIS 6 HB2 -0.23 -0.00 -0.24 -0.04 3.26 2.74 1hffA39 HIS 6 HB3 -0.27 0.03 -0.03 -0.04 3.20 2.89 1hffA39 HIS 6 HD2 -0.09 -0.01 -0.02 -0.04 6.97 6.80 1hffA39 HIS 6 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 1hffA39 ARG 7 H -1.03 0.18 0.24 -0.55 8.46 7.30 1hffA39 ARG 7 HA -1.24 0.09 0.39 -0.75 4.34 2.83 1hffA39 ARG 7 HB2 -0.29 -0.04 -0.38 -0.04 1.90 1.16 1hffA39 ARG 7 HB3 -0.23 -0.02 -0.08 -0.04 1.80 1.43 1hffA39 ARG 7 HG2 -0.08 -0.04 0.10 -0.04 1.67 1.60 1hffA39 ARG 7 HG3 -0.18 0.11 0.36 -0.04 1.67 1.92 1hffA39 ARG 7 HD2 -0.16 -0.07 -0.05 -0.04 3.22 2.91 1hffA39 ARG 7 HD3 -0.07 -0.05 0.02 -0.04 3.22 3.07 1hffA39 PRO 8 HA -0.08 0.11 0.47 -0.51 4.44 4.44 1hffA39 PRO 8 HB2 0.05 0.04 0.25 -0.04 2.28 2.58 1hffA39 PRO 8 HB3 0.18 0.02 0.11 -0.04 2.02 2.29 1hffA39 PRO 8 HG2 0.06 0.05 0.08 -0.04 2.03 2.18 1hffA39 PRO 8 HG3 0.23 0.04 0.08 -0.04 2.03 2.35 1hffA39 PRO 8 HD2 -0.06 0.14 0.11 -0.04 3.68 3.83 1hffA39 PRO 8 HD3 0.06 0.11 0.17 -0.04 3.65 3.95 1hffA39 ASP 9 H -0.17 0.54 -0.36 -0.55 8.40 7.85 1hffA39 ASP 9 HA -0.04 0.17 0.90 -0.75 4.63 4.90 1hffA39 ASP 9 HB2 -0.09 0.00 0.04 -0.04 2.71 2.62 1hffA39 ASP 9 HB3 -0.05 0.02 -0.04 -0.04 2.70 2.58 1hffA39 LYS 10 H -0.03 0.28 0.00 -0.55 8.42 8.12 1hffA39 LYS 10 HA -0.03 0.24 0.65 -0.75 4.32 4.42 1hffA39 LYS 10 HB2 -0.01 0.00 -0.04 -0.04 1.87 1.78 1hffA39 LYS 10 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 1hffA39 LYS 10 HG2 -0.05 0.24 -0.19 -0.04 1.46 1.43 1hffA39 LYS 10 HG3 -0.03 -0.04 -0.25 -0.04 1.46 1.11 1hffA39 LYS 10 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1hffA39 LYS 10 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1hffA39 LYS 10 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1hffA39 LYS 10 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93