============================================================================= 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 6.577 1.435 3.906 -99.200 -91.000 TRP6 5 1.020 8.501 1.600 5.319 -99.200 -91.000 HIS 6 0.900 10.177 -4.840 0.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA31 LEU 1 HA 0.06 -0.02 0.15 -0.75 4.35 3.79 1hffA31 LEU 1 HB2 0.03 -0.00 0.03 -0.04 1.64 1.66 1hffA31 LEU 1 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 1hffA31 LEU 1 HG 0.04 -0.00 0.03 -0.04 1.64 1.67 1hffA31 LEU 1 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1hffA31 LEU 1 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.72 1hffA31 GLY 2 H 0.02 0.19 0.02 -0.55 8.43 8.12 1hffA31 GLY 2 HA2 0.01 -0.03 0.38 -0.51 4.01 3.87 1hffA31 GLY 2 HA3 0.02 0.09 0.62 -0.51 4.01 4.23 1hffA31 ALA 3 H 0.04 0.50 0.16 -0.55 8.40 8.56 1hffA31 ALA 3 HA 0.01 0.03 0.38 -0.75 4.34 4.01 1hffA31 ALA 3 HB3 0.00 0.04 -0.10 -0.04 1.41 1.31 1hffA31 SER 4 H -0.02 0.12 0.13 -0.55 8.46 8.15 1hffA31 SER 4 HA 0.08 0.15 0.80 -0.75 4.49 4.77 1hffA31 SER 4 HB2 0.00 0.09 0.01 -0.04 3.95 4.01 1hffA31 SER 4 HB3 0.02 0.01 0.06 -0.04 3.93 3.97 1hffA31 TRP 5 H 0.25 0.14 0.17 -0.55 7.97 8.00 1hffA31 TRP 5 HA 0.01 0.14 0.81 -0.75 4.62 4.83 1hffA31 TRP 5 HB2 0.02 0.03 0.05 -0.04 3.23 3.30 1hffA31 TRP 5 HB3 0.04 0.02 -0.01 -0.04 3.23 3.25 1hffA31 TRP 5 HD1 0.01 0.08 -0.08 -0.04 7.22 7.19 1hffA31 TRP 5 HE1 0.01 0.02 -0.05 -0.04 10.20 10.14 1hffA31 TRP 5 HE3 0.04 0.04 -0.29 -0.04 7.59 7.33 1hffA31 TRP 5 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 1hffA31 TRP 5 HZ3 0.02 0.04 -0.11 -0.04 7.13 7.04 1hffA31 TRP 5 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 1hffA31 HIS 6 H -0.73 0.05 0.17 -0.55 8.41 7.36 1hffA31 HIS 6 HA -0.09 0.20 0.90 -0.75 4.63 4.89 1hffA31 HIS 6 HB2 -0.25 0.01 0.07 -0.04 3.26 3.05 1hffA31 HIS 6 HB3 -0.22 0.02 -0.03 -0.04 3.20 2.94 1hffA31 HIS 6 HD2 0.00 0.29 0.04 -0.04 6.97 7.27 1hffA31 HIS 6 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 1hffA31 ARG 7 H -0.89 0.11 0.23 -0.55 8.46 7.35 1hffA31 ARG 7 HA -1.30 0.08 0.34 -0.75 4.34 2.71 1hffA31 ARG 7 HB2 -0.24 -0.02 -0.38 -0.04 1.90 1.21 1hffA31 ARG 7 HB3 -0.21 -0.05 -0.07 -0.04 1.80 1.43 1hffA31 ARG 7 HG2 -0.05 -0.05 0.09 -0.04 1.67 1.62 1hffA31 ARG 7 HG3 -0.13 0.07 0.29 -0.04 1.67 1.86 1hffA31 ARG 7 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.20 1hffA31 ARG 7 HD3 -0.12 0.04 0.03 -0.04 3.22 3.13 1hffA31 PRO 8 HA -0.12 0.15 0.51 -0.51 4.44 4.47 1hffA31 PRO 8 HB2 0.05 0.02 0.24 -0.04 2.28 2.55 1hffA31 PRO 8 HB3 0.14 0.03 0.11 -0.04 2.02 2.26 1hffA31 PRO 8 HG2 0.08 0.04 0.07 -0.04 2.03 2.18 1hffA31 PRO 8 HG3 0.29 0.04 0.07 -0.04 2.03 2.39 1hffA31 PRO 8 HD2 -0.05 0.13 0.10 -0.04 3.68 3.82 1hffA31 PRO 8 HD3 -0.05 0.11 0.16 -0.04 3.65 3.83 1hffA31 ASP 9 H -0.15 0.48 -0.37 -0.55 8.40 7.81 1hffA31 ASP 9 HA -0.04 0.12 0.84 -0.75 4.63 4.80 1hffA31 ASP 9 HB2 -0.05 0.00 -0.04 -0.04 2.71 2.58 1hffA31 ASP 9 HB3 -0.06 -0.00 -0.09 -0.04 2.70 2.50 1hffA31 LYS 10 H -0.03 0.11 0.05 -0.55 8.42 8.00 1hffA31 LYS 10 HA -0.03 0.19 0.46 -0.75 4.32 4.18 1hffA31 LYS 10 HB2 -0.02 0.06 -0.35 -0.04 1.87 1.51 1hffA31 LYS 10 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 1hffA31 LYS 10 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.42 1hffA31 LYS 10 HG3 -0.02 0.06 0.06 -0.04 1.46 1.51 1hffA31 LYS 10 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1hffA31 LYS 10 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1hffA31 LYS 10 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.94 1hffA31 LYS 10 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86