============================================================================= 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 6.525 1.238 4.103 -99.200 -91.000 TRP6 5 1.020 8.520 1.455 5.409 -99.200 -91.000 HIS 6 0.900 10.245 -4.703 0.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA32 LEU 1 HA -0.01 0.00 0.20 -0.75 4.35 3.79 1hffA32 LEU 1 HB2 -0.02 -0.07 0.04 -0.04 1.64 1.55 1hffA32 LEU 1 HB3 -0.00 0.05 -0.08 -0.04 1.64 1.56 1hffA32 LEU 1 HG -0.01 -0.00 0.03 -0.04 1.64 1.61 1hffA32 LEU 1 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1hffA32 LEU 1 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.84 1hffA32 GLY 2 H 0.00 0.11 -0.10 -0.55 8.43 7.89 1hffA32 GLY 2 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 1hffA32 GLY 2 HA3 0.01 0.10 0.51 -0.51 4.01 4.12 1hffA32 ALA 3 H 0.02 0.16 0.01 -0.55 8.40 8.04 1hffA32 ALA 3 HA 0.05 0.00 0.36 -0.75 4.34 4.00 1hffA32 ALA 3 HB3 0.04 0.04 -0.03 -0.04 1.41 1.42 1hffA32 SER 4 H 0.03 0.13 0.09 -0.55 8.46 8.17 1hffA32 SER 4 HA 0.08 0.21 0.95 -0.75 4.49 4.98 1hffA32 SER 4 HB2 -0.07 0.07 -0.08 -0.04 3.95 3.83 1hffA32 SER 4 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.89 1hffA32 TRP 5 H 0.24 0.20 0.15 -0.55 7.97 8.01 1hffA32 TRP 5 HA 0.02 0.14 0.87 -0.75 4.62 4.89 1hffA32 TRP 5 HB2 0.02 0.02 -0.01 -0.04 3.23 3.22 1hffA32 TRP 5 HB3 0.05 0.05 -0.07 -0.04 3.23 3.21 1hffA32 TRP 5 HD1 0.01 0.04 -0.09 -0.04 7.22 7.14 1hffA32 TRP 5 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 1hffA32 TRP 5 HE3 0.04 0.06 -0.25 -0.04 7.59 7.40 1hffA32 TRP 5 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.41 1hffA32 TRP 5 HZ3 0.02 0.06 -0.09 -0.04 7.13 7.08 1hffA32 TRP 5 HH2 0.01 0.02 0.00 -0.04 7.19 7.18 1hffA32 HIS 6 H -0.93 0.03 0.12 -0.55 8.41 7.09 1hffA32 HIS 6 HA -0.07 0.17 0.77 -0.75 4.63 4.75 1hffA32 HIS 6 HB2 -0.25 -0.03 -0.04 -0.04 3.26 2.90 1hffA32 HIS 6 HB3 -0.24 0.07 0.01 -0.04 3.20 3.00 1hffA32 HIS 6 HD2 -0.08 0.01 -0.02 -0.04 6.97 6.84 1hffA32 HIS 6 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 1hffA32 ARG 7 H -0.85 0.12 0.21 -0.55 8.46 7.38 1hffA32 ARG 7 HA -1.26 0.06 0.37 -0.75 4.34 2.75 1hffA32 ARG 7 HB2 -0.24 0.00 -0.32 -0.04 1.90 1.29 1hffA32 ARG 7 HB3 -0.19 -0.02 -0.04 -0.04 1.80 1.50 1hffA32 ARG 7 HG2 -0.02 -0.06 0.10 -0.04 1.67 1.65 1hffA32 ARG 7 HG3 -0.08 0.05 0.29 -0.04 1.67 1.89 1hffA32 ARG 7 HD2 -0.10 0.12 0.09 -0.04 3.22 3.28 1hffA32 ARG 7 HD3 -0.06 -0.07 0.01 -0.04 3.22 3.06 1hffA32 PRO 8 HA -0.14 0.11 0.54 -0.51 4.44 4.44 1hffA32 PRO 8 HB2 0.03 0.03 0.26 -0.04 2.28 2.56 1hffA32 PRO 8 HB3 0.08 0.02 0.12 -0.04 2.02 2.20 1hffA32 PRO 8 HG2 0.08 0.05 0.08 -0.04 2.03 2.20 1hffA32 PRO 8 HG3 0.26 0.04 0.08 -0.04 2.03 2.37 1hffA32 PRO 8 HD2 -0.03 0.15 0.10 -0.04 3.68 3.86 1hffA32 PRO 8 HD3 -0.09 0.10 0.18 -0.04 3.65 3.79 1hffA32 ASP 9 H -0.15 0.55 -0.39 -0.55 8.40 7.87 1hffA32 ASP 9 HA -0.04 0.02 0.39 -0.75 4.63 4.24 1hffA32 ASP 9 HB2 -0.03 0.14 -0.41 -0.04 2.71 2.37 1hffA32 ASP 9 HB3 -0.05 -0.00 -0.17 -0.04 2.70 2.44 1hffA32 LYS 10 H -0.04 0.16 0.03 -0.55 8.42 8.01 1hffA32 LYS 10 HA -0.03 0.04 0.19 -0.75 4.32 3.77 1hffA32 LYS 10 HB2 -0.04 -0.05 -0.28 -0.04 1.87 1.46 1hffA32 LYS 10 HB3 -0.05 0.17 0.12 -0.04 1.79 2.00 1hffA32 LYS 10 HG2 -0.02 0.01 0.05 -0.04 1.46 1.45 1hffA32 LYS 10 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 1hffA32 LYS 10 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1hffA32 LYS 10 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.63 1hffA32 LYS 10 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1hffA32 LYS 10 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94