============================================================================= 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 5.978 1.082 4.154 -99.200 -91.000 TRP6 5 1.020 7.714 1.887 5.589 -99.200 -91.000 HIS 6 0.900 10.827 -4.071 -0.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA12 LEU 1 HA 0.01 -0.03 0.16 -0.75 4.35 3.73 1hffA12 LEU 1 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 1hffA12 LEU 1 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 1hffA12 LEU 1 HG 0.01 0.00 0.06 -0.04 1.64 1.66 1hffA12 LEU 1 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1hffA12 LEU 1 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1hffA12 GLY 2 H 0.02 0.22 0.15 -0.55 8.43 8.27 1hffA12 GLY 2 HA2 0.01 0.09 0.48 -0.51 4.01 4.08 1hffA12 GLY 2 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 1hffA12 ALA 3 H 0.03 0.10 0.12 -0.55 8.40 8.10 1hffA12 ALA 3 HA 0.05 0.15 0.68 -0.75 4.34 4.47 1hffA12 ALA 3 HB3 0.08 -0.00 0.08 -0.04 1.41 1.53 1hffA12 SER 4 H 0.09 0.13 0.16 -0.55 8.46 8.29 1hffA12 SER 4 HA 0.14 0.17 0.81 -0.75 4.49 4.87 1hffA12 SER 4 HB2 0.11 0.02 -0.07 -0.04 3.95 3.97 1hffA12 SER 4 HB3 0.08 0.05 0.03 -0.04 3.93 4.06 1hffA12 TRP 5 H 0.28 0.25 0.15 -0.55 7.97 8.10 1hffA12 TRP 5 HA 0.06 0.12 0.97 -0.75 4.62 5.01 1hffA12 TRP 5 HB2 0.02 0.05 -0.06 -0.04 3.23 3.21 1hffA12 TRP 5 HB3 0.02 0.04 0.00 -0.04 3.23 3.25 1hffA12 TRP 5 HD1 0.02 0.09 -0.05 -0.04 7.22 7.24 1hffA12 TRP 5 HE1 0.02 0.03 0.01 -0.04 10.20 10.21 1hffA12 TRP 5 HE3 0.00 0.04 -0.14 -0.04 7.59 7.45 1hffA12 TRP 5 HZ2 0.01 0.04 0.01 -0.04 7.44 7.45 1hffA12 TRP 5 HZ3 -0.00 0.03 -0.05 -0.04 7.13 7.07 1hffA12 TRP 5 HH2 0.01 0.03 -0.00 -0.04 7.19 7.19 1hffA12 HIS 6 H -0.43 0.08 0.17 -0.55 8.41 7.69 1hffA12 HIS 6 HA -0.10 0.22 0.90 -0.75 4.63 4.89 1hffA12 HIS 6 HB2 -0.19 -0.04 0.02 -0.04 3.26 3.02 1hffA12 HIS 6 HB3 -0.20 0.10 0.01 -0.04 3.20 3.07 1hffA12 HIS 6 HD2 -0.02 -0.01 -0.23 -0.04 6.97 6.67 1hffA12 HIS 6 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 1hffA12 ARG 7 H -1.31 -0.11 0.09 -0.55 8.46 6.57 1hffA12 ARG 7 HA -1.63 0.06 0.35 -0.75 4.34 2.37 1hffA12 ARG 7 HB2 -0.23 0.12 0.33 -0.04 1.90 2.08 1hffA12 ARG 7 HB3 -0.24 0.00 0.03 -0.04 1.80 1.55 1hffA12 ARG 7 HG2 0.19 0.01 -0.12 -0.04 1.67 1.71 1hffA12 ARG 7 HG3 -0.27 -0.18 -0.74 -0.04 1.67 0.44 1hffA12 ARG 7 HD2 -0.08 0.09 -0.14 -0.04 3.22 3.05 1hffA12 ARG 7 HD3 -0.05 -0.07 -0.03 -0.04 3.22 3.04 1hffA12 PRO 8 HA -0.15 0.12 0.46 -0.51 4.44 4.36 1hffA12 PRO 8 HB2 -0.05 0.09 0.20 -0.04 2.28 2.49 1hffA12 PRO 8 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 1hffA12 PRO 8 HG2 -0.01 0.08 -0.01 -0.04 2.03 2.05 1hffA12 PRO 8 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1hffA12 PRO 8 HD2 -0.15 0.11 0.03 -0.04 3.68 3.64 1hffA12 PRO 8 HD3 -0.47 0.06 0.15 -0.04 3.65 3.35 1hffA12 ASP 9 H -0.13 0.47 -0.57 -0.55 8.40 7.62 1hffA12 ASP 9 HA -0.05 -0.03 0.30 -0.75 4.63 4.09 1hffA12 ASP 9 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.64 1hffA12 ASP 9 HB3 -0.04 0.01 0.01 -0.04 2.70 2.64 1hffA12 LYS 10 H -0.03 0.09 -0.07 -0.55 8.42 7.85 1hffA12 LYS 10 HA -0.00 0.13 0.15 -0.75 4.32 3.85 1hffA12 LYS 10 HB2 0.01 -0.01 0.03 -0.04 1.87 1.85 1hffA12 LYS 10 HB3 0.00 0.01 0.05 -0.04 1.79 1.80 1hffA12 LYS 10 HG2 0.01 0.02 0.03 -0.04 1.46 1.49 1hffA12 LYS 10 HG3 0.02 0.01 0.00 -0.04 1.46 1.45 1hffA12 LYS 10 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 1hffA12 LYS 10 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1hffA12 LYS 10 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 1hffA12 LYS 10 HE3 0.01 0.00 0.00 -0.04 2.99 2.97