============================================================================= 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 6.992 1.401 3.911 -99.200 -91.000 TRP6 5 1.020 8.983 1.320 5.238 -99.200 -91.000 HIS 6 0.900 10.764 -5.104 0.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA13 LEU 1 HA 0.01 -0.07 0.18 -0.75 4.35 3.72 1hffA13 LEU 1 HB2 0.01 -0.01 0.07 -0.04 1.64 1.66 1hffA13 LEU 1 HB3 0.01 -0.01 0.16 -0.04 1.64 1.76 1hffA13 LEU 1 HG 0.01 0.02 -0.08 -0.04 1.64 1.55 1hffA13 LEU 1 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1hffA13 LEU 1 HD23 0.01 -0.00 0.00 -0.04 0.89 0.85 1hffA13 GLY 2 H 0.02 0.13 -0.04 -0.55 8.43 7.98 1hffA13 GLY 2 HA2 0.02 0.11 0.72 -0.51 4.01 4.34 1hffA13 GLY 2 HA3 0.02 -0.00 0.35 -0.51 4.01 3.87 1hffA13 ALA 3 H 0.02 0.12 -0.01 -0.55 8.40 7.98 1hffA13 ALA 3 HA 0.02 -0.01 0.37 -0.75 4.34 3.96 1hffA13 ALA 3 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 1hffA13 SER 4 H 0.02 0.14 0.19 -0.55 8.46 8.26 1hffA13 SER 4 HA 0.10 0.20 0.92 -0.75 4.49 4.95 1hffA13 SER 4 HB2 -0.03 0.04 -0.01 -0.04 3.95 3.92 1hffA13 SER 4 HB3 0.04 0.01 0.11 -0.04 3.93 4.06 1hffA13 TRP 5 H 0.26 0.13 0.15 -0.55 7.97 7.97 1hffA13 TRP 5 HA 0.04 0.16 0.76 -0.75 4.62 4.82 1hffA13 TRP 5 HB2 0.03 0.04 0.06 -0.04 3.23 3.32 1hffA13 TRP 5 HB3 0.05 0.04 -0.04 -0.04 3.23 3.25 1hffA13 TRP 5 HD1 0.02 0.07 -0.05 -0.04 7.22 7.22 1hffA13 TRP 5 HE1 0.02 0.04 -0.06 -0.04 10.20 10.15 1hffA13 TRP 5 HE3 0.04 0.07 -0.19 -0.04 7.59 7.46 1hffA13 TRP 5 HZ2 0.01 0.03 -0.09 -0.04 7.44 7.35 1hffA13 TRP 5 HZ3 0.00 0.08 -0.13 -0.04 7.13 7.04 1hffA13 TRP 5 HH2 0.00 0.03 -0.03 -0.04 7.19 7.16 1hffA13 HIS 6 H -1.26 0.05 0.14 -0.55 8.41 6.79 1hffA13 HIS 6 HA -0.06 0.10 0.49 -0.75 4.63 4.41 1hffA13 HIS 6 HB2 -0.22 0.02 -0.38 -0.04 3.26 2.64 1hffA13 HIS 6 HB3 -0.28 -0.02 -0.05 -0.04 3.20 2.81 1hffA13 HIS 6 HD2 0.03 0.08 0.20 -0.04 6.97 7.23 1hffA13 HIS 6 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1hffA13 ARG 7 H -1.18 0.19 0.25 -0.55 8.46 7.17 1hffA13 ARG 7 HA -1.17 0.14 0.41 -0.75 4.34 2.96 1hffA13 ARG 7 HB2 -0.32 -0.04 -0.37 -0.04 1.90 1.13 1hffA13 ARG 7 HB3 -0.25 -0.13 -0.10 -0.04 1.80 1.28 1hffA13 ARG 7 HG2 -0.10 -0.01 0.09 -0.04 1.67 1.61 1hffA13 ARG 7 HG3 -0.19 0.20 0.36 -0.04 1.67 2.00 1hffA13 ARG 7 HD2 -0.17 0.08 0.04 -0.04 3.22 3.12 1hffA13 ARG 7 HD3 -0.14 -0.10 -0.02 -0.04 3.22 2.92 1hffA13 PRO 8 HA -0.03 0.12 0.51 -0.51 4.44 4.52 1hffA13 PRO 8 HB2 0.08 0.08 0.21 -0.04 2.28 2.61 1hffA13 PRO 8 HB3 0.24 0.03 0.10 -0.04 2.02 2.35 1hffA13 PRO 8 HG2 0.07 0.08 0.02 -0.04 2.03 2.15 1hffA13 PRO 8 HG3 0.25 0.05 0.06 -0.04 2.03 2.34 1hffA13 PRO 8 HD2 -0.06 0.13 0.05 -0.04 3.68 3.76 1hffA13 PRO 8 HD3 0.10 0.12 0.15 -0.04 3.65 3.99 1hffA13 ASP 9 H -0.18 0.46 -0.33 -0.55 8.40 7.80 1hffA13 ASP 9 HA -0.08 0.00 0.28 -0.75 4.63 4.08 1hffA13 ASP 9 HB2 -0.03 -0.03 -0.16 -0.04 2.71 2.44 1hffA13 ASP 9 HB3 -0.02 0.20 0.30 -0.04 2.70 3.13 1hffA13 LYS 10 H -0.10 0.07 -0.17 -0.55 8.42 7.66 1hffA13 LYS 10 HA -0.04 0.15 0.11 -0.75 4.32 3.78 1hffA13 LYS 10 HB2 -0.05 0.04 0.02 -0.04 1.87 1.85 1hffA13 LYS 10 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.65 1hffA13 LYS 10 HG2 -0.08 -0.07 -0.01 -0.04 1.46 1.26 1hffA13 LYS 10 HG3 -0.05 0.03 -0.03 -0.04 1.46 1.38 1hffA13 LYS 10 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 1hffA13 LYS 10 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.53 1hffA13 LYS 10 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1hffA13 LYS 10 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91