============================================================================= 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 5.940 1.304 4.047 -99.200 -91.000 TRP6 5 1.020 7.875 1.964 5.290 -99.200 -91.000 HIS 6 0.900 10.294 -4.232 -0.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA6 LEU 1 HA 0.03 -0.04 0.21 -0.75 4.35 3.80 1hffA6 LEU 1 HB2 0.03 -0.00 0.02 -0.04 1.64 1.65 1hffA6 LEU 1 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.55 1hffA6 LEU 1 HG 0.02 0.02 0.05 -0.04 1.64 1.69 1hffA6 LEU 1 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 1hffA6 LEU 1 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1hffA6 GLY 2 H 0.01 0.07 0.09 -0.55 8.43 8.04 1hffA6 GLY 2 HA2 0.02 0.15 0.72 -0.51 4.01 4.39 1hffA6 GLY 2 HA3 -0.04 0.01 0.35 -0.51 4.01 3.81 1hffA6 ALA 3 H -0.08 0.14 0.05 -0.55 8.40 7.96 1hffA6 ALA 3 HA 0.04 0.19 0.69 -0.75 4.34 4.51 1hffA6 ALA 3 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1hffA6 SER 4 H 0.10 0.41 -0.30 -0.55 8.46 8.12 1hffA6 SER 4 HA 0.14 0.03 0.23 -0.75 4.49 4.14 1hffA6 SER 4 HB2 0.12 0.14 -0.32 -0.04 3.95 3.84 1hffA6 SER 4 HB3 0.12 0.03 0.26 -0.04 3.93 4.30 1hffA6 TRP 5 H 0.22 -0.05 -0.45 -0.55 7.97 7.15 1hffA6 TRP 5 HA 0.06 -0.13 0.29 -0.75 4.62 4.09 1hffA6 TRP 5 HB2 0.03 -0.04 -0.37 -0.04 3.23 2.81 1hffA6 TRP 5 HB3 0.04 0.14 0.09 -0.04 3.23 3.45 1hffA6 TRP 5 HD1 0.02 0.06 -0.01 -0.04 7.22 7.25 1hffA6 TRP 5 HE1 0.01 0.01 -0.02 -0.04 10.20 10.16 1hffA6 TRP 5 HE3 0.02 0.12 -0.30 -0.04 7.59 7.39 1hffA6 TRP 5 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 1hffA6 TRP 5 HZ3 0.01 0.04 -0.07 -0.04 7.13 7.07 1hffA6 TRP 5 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.16 1hffA6 HIS 6 H -0.32 -0.04 0.05 -0.55 8.41 7.56 1hffA6 HIS 6 HA -0.04 0.26 0.79 -0.75 4.63 4.88 1hffA6 HIS 6 HB2 -0.24 -0.12 0.18 -0.04 3.26 3.04 1hffA6 HIS 6 HB3 -0.17 0.11 0.04 -0.04 3.20 3.14 1hffA6 HIS 6 HD2 -0.02 0.15 -0.37 -0.04 6.97 6.69 1hffA6 HIS 6 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1hffA6 ARG 7 H -0.59 -0.01 0.11 -0.55 8.46 7.42 1hffA6 ARG 7 HA -1.27 0.05 0.30 -0.75 4.34 2.67 1hffA6 ARG 7 HB2 -0.12 0.07 -0.17 -0.04 1.90 1.65 1hffA6 ARG 7 HB3 -0.11 -0.08 -0.08 -0.04 1.80 1.49 1hffA6 ARG 7 HG2 0.18 -0.08 0.05 -0.04 1.67 1.78 1hffA6 ARG 7 HG3 0.17 0.00 0.04 -0.04 1.67 1.84 1hffA6 ARG 7 HD2 0.13 0.08 0.10 -0.04 3.22 3.48 1hffA6 ARG 7 HD3 0.02 -0.06 0.04 -0.04 3.22 3.18 1hffA6 PRO 8 HA -0.16 0.12 0.55 -0.51 4.44 4.44 1hffA6 PRO 8 HB2 -0.02 0.03 0.26 -0.04 2.28 2.50 1hffA6 PRO 8 HB3 -0.07 0.02 0.12 -0.04 2.02 2.04 1hffA6 PRO 8 HG2 0.07 0.04 0.07 -0.04 2.03 2.17 1hffA6 PRO 8 HG3 0.13 0.04 0.07 -0.04 2.03 2.23 1hffA6 PRO 8 HD2 -0.02 0.14 0.07 -0.04 3.68 3.82 1hffA6 PRO 8 HD3 -0.58 0.09 0.15 -0.04 3.65 3.28 1hffA6 ASP 9 H -0.11 0.57 -0.37 -0.55 8.40 7.95 1hffA6 ASP 9 HA -0.03 0.11 0.52 -0.75 4.63 4.48 1hffA6 ASP 9 HB2 -0.02 0.02 -0.39 -0.04 2.71 2.28 1hffA6 ASP 9 HB3 -0.02 0.03 -0.14 -0.04 2.70 2.53 1hffA6 LYS 10 H -0.02 0.11 0.03 -0.55 8.42 7.99 1hffA6 LYS 10 HA -0.02 0.24 0.60 -0.75 4.32 4.39 1hffA6 LYS 10 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.91 1hffA6 LYS 10 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 1hffA6 LYS 10 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.41 1hffA6 LYS 10 HG3 -0.02 -0.04 -0.18 -0.04 1.46 1.17 1hffA6 LYS 10 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1hffA6 LYS 10 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1hffA6 LYS 10 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1hffA6 LYS 10 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92