============================================================================= 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 6.810 1.797 3.624 -99.200 -91.000 TRP6 5 1.020 8.576 1.907 5.237 -99.200 -91.000 HIS 6 0.900 9.915 -5.316 0.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA30 LEU 1 HA 0.01 -0.08 0.16 -0.75 4.35 3.68 1hffA30 LEU 1 HB2 0.02 -0.00 0.03 -0.04 1.64 1.65 1hffA30 LEU 1 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 1hffA30 LEU 1 HG 0.01 -0.01 0.00 -0.04 1.64 1.60 1hffA30 LEU 1 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 1hffA30 LEU 1 HD23 0.02 0.00 -0.01 -0.04 0.89 0.85 1hffA30 GLY 2 H 0.00 0.09 0.03 -0.55 8.43 8.00 1hffA30 GLY 2 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 1hffA30 GLY 2 HA3 0.00 -0.02 0.37 -0.51 4.01 3.85 1hffA30 ALA 3 H 0.02 0.26 0.33 -0.55 8.40 8.47 1hffA30 ALA 3 HA -0.00 0.12 0.87 -0.75 4.34 4.58 1hffA30 ALA 3 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 1hffA30 SER 4 H -0.01 0.20 0.09 -0.55 8.46 8.19 1hffA30 SER 4 HA 0.12 0.16 0.94 -0.75 4.49 4.95 1hffA30 SER 4 HB2 0.01 -0.00 -0.04 -0.04 3.95 3.87 1hffA30 SER 4 HB3 0.16 0.02 -0.08 -0.04 3.93 4.00 1hffA30 TRP 5 H 0.31 0.18 0.12 -0.55 7.97 8.03 1hffA30 TRP 5 HA 0.06 0.04 0.62 -0.75 4.62 4.58 1hffA30 TRP 5 HB2 0.03 0.02 0.10 -0.04 3.23 3.34 1hffA30 TRP 5 HB3 0.04 0.04 0.09 -0.04 3.23 3.36 1hffA30 TRP 5 HD1 0.02 0.02 -0.06 -0.04 7.22 7.16 1hffA30 TRP 5 HE1 0.02 0.02 -0.09 -0.04 10.20 10.11 1hffA30 TRP 5 HE3 0.02 0.03 -0.27 -0.04 7.59 7.33 1hffA30 TRP 5 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.35 1hffA30 TRP 5 HZ3 0.01 0.04 -0.12 -0.04 7.13 7.01 1hffA30 TRP 5 HH2 0.01 0.02 -0.04 -0.04 7.19 7.14 1hffA30 HIS 6 H -0.40 0.09 0.26 -0.55 8.41 7.83 1hffA30 HIS 6 HA -0.11 0.22 0.89 -0.75 4.63 4.88 1hffA30 HIS 6 HB2 -0.22 0.01 0.13 -0.04 3.26 3.15 1hffA30 HIS 6 HB3 -0.19 -0.02 -0.01 -0.04 3.20 2.94 1hffA30 HIS 6 HD2 -0.00 0.03 -0.60 -0.04 6.97 6.36 1hffA30 HIS 6 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 1hffA30 ARG 7 H -0.96 0.06 0.22 -0.55 8.46 7.22 1hffA30 ARG 7 HA -1.34 0.12 0.30 -0.75 4.34 2.67 1hffA30 ARG 7 HB2 -0.26 -0.01 -0.43 -0.04 1.90 1.16 1hffA30 ARG 7 HB3 -0.24 -0.13 -0.11 -0.04 1.80 1.27 1hffA30 ARG 7 HG2 -0.13 -0.02 0.08 -0.04 1.67 1.56 1hffA30 ARG 7 HG3 -0.22 0.17 0.28 -0.04 1.67 1.86 1hffA30 ARG 7 HD2 -0.10 0.08 0.06 -0.04 3.22 3.22 1hffA30 ARG 7 HD3 -0.09 -0.13 -0.02 -0.04 3.22 2.94 1hffA30 PRO 8 HA -0.05 0.11 0.49 -0.51 4.44 4.48 1hffA30 PRO 8 HB2 0.09 0.08 0.21 -0.04 2.28 2.63 1hffA30 PRO 8 HB3 0.30 0.02 0.09 -0.04 2.02 2.38 1hffA30 PRO 8 HG2 0.08 0.07 -0.00 -0.04 2.03 2.14 1hffA30 PRO 8 HG3 0.32 0.04 0.04 -0.04 2.03 2.39 1hffA30 PRO 8 HD2 -0.10 0.12 0.03 -0.04 3.68 3.68 1hffA30 PRO 8 HD3 -0.16 0.12 0.12 -0.04 3.65 3.70 1hffA30 ASP 9 H -0.17 0.41 -0.40 -0.55 8.40 7.69 1hffA30 ASP 9 HA -0.08 -0.04 0.30 -0.75 4.63 4.05 1hffA30 ASP 9 HB2 -0.04 -0.04 -0.13 -0.04 2.71 2.46 1hffA30 ASP 9 HB3 -0.02 0.16 0.22 -0.04 2.70 3.01 1hffA30 LYS 10 H -0.07 0.05 -0.11 -0.55 8.42 7.73 1hffA30 LYS 10 HA -0.02 0.24 0.51 -0.75 4.32 4.30 1hffA30 LYS 10 HB2 -0.03 0.03 -0.43 -0.04 1.87 1.41 1hffA30 LYS 10 HB3 -0.03 -0.01 -0.04 -0.04 1.79 1.66 1hffA30 LYS 10 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1hffA30 LYS 10 HG3 -0.00 0.06 -0.02 -0.04 1.46 1.47 1hffA30 LYS 10 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1hffA30 LYS 10 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 1hffA30 LYS 10 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1hffA30 LYS 10 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86