============================================================================= 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 6.845 1.409 3.810 -99.200 -91.000 TRP6 5 1.020 8.778 1.482 5.220 -99.200 -91.000 HIS 6 0.900 10.665 -5.013 0.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA35 LEU 1 HA 0.01 -0.09 0.16 -0.75 4.35 3.68 1hffA35 LEU 1 HB2 0.01 -0.03 0.05 -0.04 1.64 1.64 1hffA35 LEU 1 HB3 0.02 0.03 0.13 -0.04 1.64 1.79 1hffA35 LEU 1 HG 0.00 -0.01 0.02 -0.04 1.64 1.60 1hffA35 LEU 1 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 1hffA35 LEU 1 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1hffA35 GLY 2 H 0.02 0.06 0.08 -0.55 8.43 8.04 1hffA35 GLY 2 HA2 0.03 -0.03 0.44 -0.51 4.01 3.95 1hffA35 GLY 2 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 1hffA35 ALA 3 H 0.06 0.03 0.18 -0.55 8.40 8.12 1hffA35 ALA 3 HA 0.04 0.16 0.76 -0.75 4.34 4.55 1hffA35 ALA 3 HB3 0.06 -0.02 0.10 -0.04 1.41 1.51 1hffA35 SER 4 H 0.06 0.08 0.16 -0.55 8.46 8.22 1hffA35 SER 4 HA 0.13 0.20 0.84 -0.75 4.49 4.91 1hffA35 SER 4 HB2 0.05 -0.06 0.11 -0.04 3.95 4.02 1hffA35 SER 4 HB3 0.12 0.09 0.01 -0.04 3.93 4.11 1hffA35 TRP 5 H 0.29 0.17 0.18 -0.55 7.97 8.06 1hffA35 TRP 5 HA 0.06 0.15 0.84 -0.75 4.62 4.91 1hffA35 TRP 5 HB2 0.03 0.05 0.02 -0.04 3.23 3.29 1hffA35 TRP 5 HB3 0.02 0.04 -0.06 -0.04 3.23 3.19 1hffA35 TRP 5 HD1 0.02 0.05 -0.07 -0.04 7.22 7.18 1hffA35 TRP 5 HE1 0.02 0.02 -0.06 -0.04 10.20 10.14 1hffA35 TRP 5 HE3 -0.01 0.05 -0.23 -0.04 7.59 7.36 1hffA35 TRP 5 HZ2 0.01 0.02 -0.07 -0.04 7.44 7.36 1hffA35 TRP 5 HZ3 -0.01 0.06 -0.11 -0.04 7.13 7.03 1hffA35 TRP 5 HH2 0.00 0.03 -0.01 -0.04 7.19 7.18 1hffA35 HIS 6 H -1.15 0.03 0.15 -0.55 8.41 6.90 1hffA35 HIS 6 HA -0.11 0.15 0.66 -0.75 4.63 4.57 1hffA35 HIS 6 HB2 -0.25 -0.02 -0.15 -0.04 3.26 2.80 1hffA35 HIS 6 HB3 -0.28 0.02 -0.04 -0.04 3.20 2.86 1hffA35 HIS 6 HD2 -0.02 0.23 0.02 -0.04 6.97 7.16 1hffA35 HIS 6 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 1hffA35 ARG 7 H -1.07 0.14 0.26 -0.55 8.46 7.24 1hffA35 ARG 7 HA -1.25 0.11 0.40 -0.75 4.34 2.84 1hffA35 ARG 7 HB2 -0.25 -0.08 -0.40 -0.04 1.90 1.13 1hffA35 ARG 7 HB3 -0.21 0.07 -0.09 -0.04 1.80 1.52 1hffA35 ARG 7 HG2 -0.07 0.00 0.10 -0.04 1.67 1.66 1hffA35 ARG 7 HG3 -0.18 0.12 0.35 -0.04 1.67 1.93 1hffA35 ARG 7 HD2 -0.08 0.04 0.06 -0.04 3.22 3.20 1hffA35 ARG 7 HD3 -0.08 -0.08 -0.06 -0.04 3.22 2.96 1hffA35 PRO 8 HA -0.03 0.05 0.52 -0.51 4.44 4.48 1hffA35 PRO 8 HB2 0.08 0.05 0.25 -0.04 2.28 2.61 1hffA35 PRO 8 HB3 0.23 -0.02 0.13 -0.04 2.02 2.32 1hffA35 PRO 8 HG2 0.08 0.11 0.10 -0.04 2.03 2.28 1hffA35 PRO 8 HG3 0.26 0.00 0.09 -0.04 2.03 2.34 1hffA35 PRO 8 HD2 -0.04 0.20 0.13 -0.04 3.68 3.93 1hffA35 PRO 8 HD3 0.11 0.07 0.18 -0.04 3.65 3.97 1hffA35 ASP 9 H -0.17 0.40 -0.34 -0.55 8.40 7.74 1hffA35 ASP 9 HA -0.08 -0.01 0.23 -0.75 4.63 4.02 1hffA35 ASP 9 HB2 -0.04 -0.16 0.15 -0.04 2.71 2.62 1hffA35 ASP 9 HB3 -0.05 0.01 0.01 -0.04 2.70 2.62 1hffA35 LYS 10 H -0.03 0.03 0.05 -0.55 8.42 7.92 1hffA35 LYS 10 HA -0.01 0.02 0.20 -0.75 4.32 3.77 1hffA35 LYS 10 HB2 -0.01 -0.00 -0.24 -0.04 1.87 1.59 1hffA35 LYS 10 HB3 -0.00 0.18 0.15 -0.04 1.79 2.08 1hffA35 LYS 10 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1hffA35 LYS 10 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.44 1hffA35 LYS 10 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1hffA35 LYS 10 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1hffA35 LYS 10 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 1hffA35 LYS 10 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94