============================================================================= 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 6.771 1.463 3.820 -99.200 -91.000 TRP6 5 1.020 8.721 1.476 5.207 -99.200 -91.000 HIS 6 0.900 10.390 -5.101 0.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA16 LEU 1 HA 0.02 -0.10 0.20 -0.75 4.35 3.72 1hffA16 LEU 1 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 1hffA16 LEU 1 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 1hffA16 LEU 1 HG 0.01 0.00 0.04 -0.04 1.64 1.65 1hffA16 LEU 1 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1hffA16 LEU 1 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1hffA16 GLY 2 H 0.02 0.09 0.09 -0.55 8.43 8.08 1hffA16 GLY 2 HA2 0.03 0.06 0.79 -0.51 4.01 4.38 1hffA16 GLY 2 HA3 0.02 -0.05 0.34 -0.51 4.01 3.81 1hffA16 ALA 3 H 0.04 0.10 0.14 -0.55 8.40 8.12 1hffA16 ALA 3 HA 0.03 0.06 0.45 -0.75 4.34 4.13 1hffA16 ALA 3 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 1hffA16 SER 4 H 0.06 0.10 0.16 -0.55 8.46 8.24 1hffA16 SER 4 HA 0.13 0.24 0.84 -0.75 4.49 4.94 1hffA16 SER 4 HB2 0.14 0.07 0.08 -0.04 3.95 4.20 1hffA16 SER 4 HB3 0.09 0.06 -0.01 -0.04 3.93 4.03 1hffA16 TRP 5 H 0.28 0.15 0.13 -0.55 7.97 7.98 1hffA16 TRP 5 HA 0.06 0.11 0.71 -0.75 4.62 4.74 1hffA16 TRP 5 HB2 0.01 0.03 0.05 -0.04 3.23 3.29 1hffA16 TRP 5 HB3 -0.01 0.03 -0.04 -0.04 3.23 3.18 1hffA16 TRP 5 HD1 0.02 0.05 -0.07 -0.04 7.22 7.18 1hffA16 TRP 5 HE1 0.01 0.02 -0.08 -0.04 10.20 10.11 1hffA16 TRP 5 HE3 -0.02 0.04 -0.30 -0.04 7.59 7.27 1hffA16 TRP 5 HZ2 0.01 0.01 -0.08 -0.04 7.44 7.34 1hffA16 TRP 5 HZ3 -0.01 0.06 -0.12 -0.04 7.13 7.01 1hffA16 TRP 5 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 1hffA16 HIS 6 H -0.95 0.03 0.17 -0.55 8.41 7.11 1hffA16 HIS 6 HA -0.09 0.18 0.79 -0.75 4.63 4.75 1hffA16 HIS 6 HB2 -0.26 0.00 -0.01 -0.04 3.26 2.96 1hffA16 HIS 6 HB3 -0.25 0.03 -0.02 -0.04 3.20 2.91 1hffA16 HIS 6 HD2 -0.03 0.01 -0.28 -0.04 6.97 6.62 1hffA16 HIS 6 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.67 1hffA16 ARG 7 H -0.98 0.15 0.25 -0.55 8.46 7.33 1hffA16 ARG 7 HA -1.19 0.10 0.40 -0.75 4.34 2.90 1hffA16 ARG 7 HB2 -0.22 -0.04 -0.37 -0.04 1.90 1.23 1hffA16 ARG 7 HB3 -0.20 -0.03 -0.08 -0.04 1.80 1.45 1hffA16 ARG 7 HG2 -0.04 -0.05 0.09 -0.04 1.67 1.63 1hffA16 ARG 7 HG3 -0.13 0.16 0.36 -0.04 1.67 2.01 1hffA16 ARG 7 HD2 -0.03 0.09 0.05 -0.04 3.22 3.29 1hffA16 ARG 7 HD3 -0.05 -0.07 -0.04 -0.04 3.22 3.02 1hffA16 PRO 8 HA -0.06 0.11 0.49 -0.51 4.44 4.48 1hffA16 PRO 8 HB2 0.08 0.02 0.25 -0.04 2.28 2.59 1hffA16 PRO 8 HB3 0.23 0.03 0.11 -0.04 2.02 2.35 1hffA16 PRO 8 HG2 0.09 0.04 0.08 -0.04 2.03 2.20 1hffA16 PRO 8 HG3 0.29 0.05 0.08 -0.04 2.03 2.40 1hffA16 PRO 8 HD2 -0.03 0.14 0.11 -0.04 3.68 3.86 1hffA16 PRO 8 HD3 0.12 0.12 0.17 -0.04 3.65 4.01 1hffA16 ASP 9 H -0.16 0.55 -0.37 -0.55 8.40 7.87 1hffA16 ASP 9 HA -0.04 0.11 0.86 -0.75 4.63 4.81 1hffA16 ASP 9 HB2 -0.08 0.01 0.01 -0.04 2.71 2.61 1hffA16 ASP 9 HB3 -0.05 0.02 -0.03 -0.04 2.70 2.61 1hffA16 LYS 10 H -0.03 0.13 0.01 -0.55 8.42 7.97 1hffA16 LYS 10 HA -0.05 0.23 0.61 -0.75 4.32 4.36 1hffA16 LYS 10 HB2 -0.04 0.01 -0.24 -0.04 1.87 1.56 1hffA16 LYS 10 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 1hffA16 LYS 10 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 1hffA16 LYS 10 HG3 -0.04 0.05 0.08 -0.04 1.46 1.51 1hffA16 LYS 10 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 1hffA16 LYS 10 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 1hffA16 LYS 10 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1hffA16 LYS 10 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93