============================================================================= 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 7.062 1.045 4.387 -99.200 -91.000 TRP6 5 1.020 9.048 0.678 5.670 -99.200 -91.000 HIS 6 0.900 10.771 -4.955 0.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA9 LEU 1 HA 0.01 -0.03 0.21 -0.75 4.35 3.78 1hffA9 LEU 1 HB2 0.01 0.00 0.05 -0.04 1.64 1.65 1hffA9 LEU 1 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 1hffA9 LEU 1 HG 0.01 -0.01 -0.01 -0.04 1.64 1.58 1hffA9 LEU 1 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1hffA9 LEU 1 HD23 0.00 0.00 0.02 -0.04 0.89 0.88 1hffA9 GLY 2 H 0.01 0.11 -0.05 -0.55 8.43 7.96 1hffA9 GLY 2 HA2 0.02 -0.04 0.38 -0.51 4.01 3.86 1hffA9 GLY 2 HA3 0.01 0.11 0.51 -0.51 4.01 4.14 1hffA9 ALA 3 H 0.03 0.27 0.20 -0.55 8.40 8.35 1hffA9 ALA 3 HA 0.01 0.07 0.42 -0.75 4.34 4.08 1hffA9 ALA 3 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1hffA9 SER 4 H 0.01 0.17 0.19 -0.55 8.46 8.28 1hffA9 SER 4 HA 0.09 0.18 0.95 -0.75 4.49 4.95 1hffA9 SER 4 HB2 -0.03 0.03 0.06 -0.04 3.95 3.96 1hffA9 SER 4 HB3 0.05 0.01 0.16 -0.04 3.93 4.11 1hffA9 TRP 5 H 0.26 0.11 0.16 -0.55 7.97 7.96 1hffA9 TRP 5 HA 0.04 0.15 0.70 -0.75 4.62 4.76 1hffA9 TRP 5 HB2 0.03 0.02 0.07 -0.04 3.23 3.31 1hffA9 TRP 5 HB3 0.05 0.05 -0.03 -0.04 3.23 3.26 1hffA9 TRP 5 HD1 0.02 0.06 -0.06 -0.04 7.22 7.20 1hffA9 TRP 5 HE1 0.02 0.04 -0.06 -0.04 10.20 10.15 1hffA9 TRP 5 HE3 0.04 0.05 -0.19 -0.04 7.59 7.45 1hffA9 TRP 5 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.40 1hffA9 TRP 5 HZ3 -0.00 0.06 -0.10 -0.04 7.13 7.05 1hffA9 TRP 5 HH2 0.00 0.03 -0.04 -0.04 7.19 7.14 1hffA9 HIS 6 H -1.42 0.04 0.13 -0.55 8.41 6.61 1hffA9 HIS 6 HA -0.10 0.09 0.48 -0.75 4.63 4.35 1hffA9 HIS 6 HB2 -0.22 0.03 -0.38 -0.04 3.26 2.64 1hffA9 HIS 6 HB3 -0.29 -0.00 -0.04 -0.04 3.20 2.83 1hffA9 HIS 6 HD2 0.03 0.06 0.19 -0.04 6.97 7.20 1hffA9 HIS 6 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1hffA9 ARG 7 H -1.08 0.19 0.22 -0.55 8.46 7.23 1hffA9 ARG 7 HA -1.21 0.12 0.38 -0.75 4.34 2.87 1hffA9 ARG 7 HB2 -0.34 -0.02 -0.36 -0.04 1.90 1.14 1hffA9 ARG 7 HB3 -0.24 -0.15 -0.06 -0.04 1.80 1.30 1hffA9 ARG 7 HG2 -0.28 0.06 0.31 -0.04 1.67 1.72 1hffA9 ARG 7 HG3 -0.19 0.01 0.12 -0.04 1.67 1.57 1hffA9 ARG 7 HD2 -0.09 -0.15 -0.03 -0.04 3.22 2.91 1hffA9 ARG 7 HD3 0.00 0.03 0.05 -0.04 3.22 3.26 1hffA9 PRO 8 HA -0.09 0.14 0.52 -0.51 4.44 4.51 1hffA9 PRO 8 HB2 0.04 0.09 0.21 -0.04 2.28 2.58 1hffA9 PRO 8 HB3 0.13 0.03 0.09 -0.04 2.02 2.22 1hffA9 PRO 8 HG2 0.06 0.07 -0.02 -0.04 2.03 2.10 1hffA9 PRO 8 HG3 0.23 0.05 0.04 -0.04 2.03 2.31 1hffA9 PRO 8 HD2 -0.06 0.09 0.03 -0.04 3.68 3.71 1hffA9 PRO 8 HD3 0.01 0.12 0.15 -0.04 3.65 3.89 1hffA9 ASP 9 H -0.15 0.29 -0.64 -0.55 8.40 7.35 1hffA9 ASP 9 HA -0.07 -0.01 0.28 -0.75 4.63 4.08 1hffA9 ASP 9 HB2 -0.05 -0.02 -0.15 -0.04 2.71 2.45 1hffA9 ASP 9 HB3 -0.03 0.19 0.26 -0.04 2.70 3.07 1hffA9 LYS 10 H -0.07 0.08 -0.10 -0.55 8.42 7.77 1hffA9 LYS 10 HA -0.04 0.03 0.14 -0.75 4.32 3.69 1hffA9 LYS 10 HB2 -0.03 -0.06 -0.24 -0.04 1.87 1.51 1hffA9 LYS 10 HB3 -0.02 0.23 0.10 -0.04 1.79 2.07 1hffA9 LYS 10 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1hffA9 LYS 10 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1hffA9 LYS 10 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1hffA9 LYS 10 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1hffA9 LYS 10 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1hffA9 LYS 10 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93