============================================================================= 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 6.812 1.385 3.885 -99.200 -91.000 TRP6 5 1.020 8.749 1.424 5.292 -99.200 -91.000 HIS 6 0.900 10.369 -5.021 0.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA34 LEU 1 HA 0.00 -0.05 0.16 -0.75 4.35 3.72 1hffA34 LEU 1 HB2 0.00 -0.01 0.03 -0.04 1.64 1.61 1hffA34 LEU 1 HB3 0.00 -0.00 -0.07 -0.04 1.64 1.52 1hffA34 LEU 1 HG 0.00 -0.01 0.05 -0.04 1.64 1.65 1hffA34 LEU 1 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1hffA34 LEU 1 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1hffA34 GLY 2 H 0.01 0.08 0.08 -0.55 8.43 8.05 1hffA34 GLY 2 HA2 -0.00 0.06 0.73 -0.51 4.01 4.28 1hffA34 GLY 2 HA3 0.00 -0.01 0.36 -0.51 4.01 3.86 1hffA34 ALA 3 H -0.01 0.11 0.16 -0.55 8.40 8.11 1hffA34 ALA 3 HA -0.02 0.00 0.36 -0.75 4.34 3.93 1hffA34 ALA 3 HB3 0.01 0.03 -0.16 -0.04 1.41 1.25 1hffA34 SER 4 H -0.01 0.20 0.15 -0.55 8.46 8.26 1hffA34 SER 4 HA 0.09 0.02 0.42 -0.75 4.49 4.26 1hffA34 SER 4 HB2 -0.03 -0.09 -0.28 -0.04 3.95 3.52 1hffA34 SER 4 HB3 0.06 0.10 0.01 -0.04 3.93 4.05 1hffA34 TRP 5 H 0.28 0.11 0.13 -0.55 7.97 7.94 1hffA34 TRP 5 HA 0.03 0.05 0.48 -0.75 4.62 4.42 1hffA34 TRP 5 HB2 0.02 0.01 0.12 -0.04 3.23 3.34 1hffA34 TRP 5 HB3 0.05 0.05 -0.05 -0.04 3.23 3.24 1hffA34 TRP 5 HD1 0.02 0.03 -0.02 -0.04 7.22 7.21 1hffA34 TRP 5 HE1 0.02 0.03 -0.06 -0.04 10.20 10.14 1hffA34 TRP 5 HE3 0.04 0.05 -0.24 -0.04 7.59 7.41 1hffA34 TRP 5 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 1hffA34 TRP 5 HZ3 0.01 0.06 -0.11 -0.04 7.13 7.05 1hffA34 TRP 5 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1hffA34 HIS 6 H -1.12 -0.00 0.16 -0.55 8.41 6.90 1hffA34 HIS 6 HA -0.10 0.14 0.65 -0.75 4.63 4.57 1hffA34 HIS 6 HB2 -0.25 0.02 -0.09 -0.04 3.26 2.90 1hffA34 HIS 6 HB3 -0.27 0.02 -0.01 -0.04 3.20 2.90 1hffA34 HIS 6 HD2 -0.09 -0.01 -0.01 -0.04 6.97 6.81 1hffA34 HIS 6 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 1hffA34 ARG 7 H -1.02 0.16 0.25 -0.55 8.46 7.30 1hffA34 ARG 7 HA -1.22 0.09 0.39 -0.75 4.34 2.85 1hffA34 ARG 7 HB2 -0.29 -0.03 -0.37 -0.04 1.90 1.17 1hffA34 ARG 7 HB3 -0.23 -0.03 -0.07 -0.04 1.80 1.43 1hffA34 ARG 7 HG2 -0.09 -0.05 0.10 -0.04 1.67 1.59 1hffA34 ARG 7 HG3 -0.19 0.12 0.36 -0.04 1.67 1.92 1hffA34 ARG 7 HD2 -0.14 0.10 0.07 -0.04 3.22 3.21 1hffA34 ARG 7 HD3 -0.14 -0.07 -0.03 -0.04 3.22 2.94 1hffA34 PRO 8 HA -0.06 0.11 0.49 -0.51 4.44 4.47 1hffA34 PRO 8 HB2 0.07 0.03 0.25 -0.04 2.28 2.59 1hffA34 PRO 8 HB3 0.21 0.03 0.11 -0.04 2.02 2.33 1hffA34 PRO 8 HG2 0.08 0.05 0.08 -0.04 2.03 2.20 1hffA34 PRO 8 HG3 0.27 0.04 0.08 -0.04 2.03 2.39 1hffA34 PRO 8 HD2 -0.05 0.15 0.11 -0.04 3.68 3.84 1hffA34 PRO 8 HD3 0.06 0.11 0.17 -0.04 3.65 3.95 1hffA34 ASP 9 H -0.16 0.54 -0.41 -0.55 8.40 7.82 1hffA34 ASP 9 HA -0.04 0.12 0.90 -0.75 4.63 4.86 1hffA34 ASP 9 HB2 -0.09 0.00 0.02 -0.04 2.71 2.60 1hffA34 ASP 9 HB3 -0.05 0.04 -0.02 -0.04 2.70 2.62 1hffA34 LYS 10 H -0.02 0.16 -0.04 -0.55 8.42 7.96 1hffA34 LYS 10 HA -0.04 0.26 0.72 -0.75 4.32 4.51 1hffA34 LYS 10 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.78 1hffA34 LYS 10 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1hffA34 LYS 10 HG2 -0.03 0.06 -0.03 -0.04 1.46 1.42 1hffA34 LYS 10 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1hffA34 LYS 10 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1hffA34 LYS 10 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.66 1hffA34 LYS 10 HE2 -0.03 0.04 0.03 -0.04 2.99 2.99 1hffA34 LYS 10 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93