============================================================================= 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 7.112 1.898 3.198 -99.200 -91.000 TRP6 5 1.020 8.803 2.041 4.885 -99.200 -91.000 HIS 6 0.900 9.912 -5.482 1.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA10 LEU 1 HA 0.01 -0.03 0.18 -0.75 4.35 3.76 1hffA10 LEU 1 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 1hffA10 LEU 1 HB3 0.01 -0.00 -0.07 -0.04 1.64 1.54 1hffA10 LEU 1 HG 0.01 0.00 0.04 -0.04 1.64 1.65 1hffA10 LEU 1 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1hffA10 LEU 1 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1hffA10 GLY 2 H 0.01 0.17 0.08 -0.55 8.43 8.15 1hffA10 GLY 2 HA2 0.02 -0.02 0.34 -0.51 4.01 3.83 1hffA10 GLY 2 HA3 0.02 0.09 0.78 -0.51 4.01 4.39 1hffA10 ALA 3 H 0.04 0.22 0.21 -0.55 8.40 8.32 1hffA10 ALA 3 HA 0.05 0.19 0.80 -0.75 4.34 4.62 1hffA10 ALA 3 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 1hffA10 SER 4 H 0.09 0.26 0.17 -0.55 8.46 8.44 1hffA10 SER 4 HA 0.11 0.04 0.41 -0.75 4.49 4.29 1hffA10 SER 4 HB2 0.08 0.17 -0.35 -0.04 3.95 3.81 1hffA10 SER 4 HB3 0.12 -0.01 -0.18 -0.04 3.93 3.81 1hffA10 TRP 5 H 0.23 0.17 0.13 -0.55 7.97 7.95 1hffA10 TRP 5 HA 0.03 0.09 0.78 -0.75 4.62 4.77 1hffA10 TRP 5 HB2 -0.01 -0.00 0.08 -0.04 3.23 3.25 1hffA10 TRP 5 HB3 -0.03 0.04 0.07 -0.04 3.23 3.26 1hffA10 TRP 5 HD1 0.01 0.02 -0.04 -0.04 7.22 7.18 1hffA10 TRP 5 HE1 0.01 0.01 -0.10 -0.04 10.20 10.08 1hffA10 TRP 5 HE3 -0.03 0.03 -0.27 -0.04 7.59 7.28 1hffA10 TRP 5 HZ2 0.01 -0.01 -0.16 -0.04 7.44 7.24 1hffA10 TRP 5 HZ3 -0.01 0.04 -0.13 -0.04 7.13 6.99 1hffA10 TRP 5 HH2 0.00 0.03 -0.04 -0.04 7.19 7.14 1hffA10 HIS 6 H -0.54 0.10 0.24 -0.55 8.41 7.67 1hffA10 HIS 6 HA -0.17 0.21 0.90 -0.75 4.63 4.82 1hffA10 HIS 6 HB2 -0.25 0.01 0.09 -0.04 3.26 3.08 1hffA10 HIS 6 HB3 -0.23 0.01 -0.03 -0.04 3.20 2.91 1hffA10 HIS 6 HD2 -0.05 0.02 -0.27 -0.04 6.97 6.62 1hffA10 HIS 6 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 1hffA10 ARG 7 H -1.16 0.07 0.24 -0.55 8.46 7.05 1hffA10 ARG 7 HA -1.30 0.13 0.37 -0.75 4.34 2.79 1hffA10 ARG 7 HB2 -0.29 -0.05 -0.39 -0.04 1.90 1.13 1hffA10 ARG 7 HB3 -0.26 -0.04 -0.09 -0.04 1.80 1.37 1hffA10 ARG 7 HG2 -0.13 -0.04 0.10 -0.04 1.67 1.57 1hffA10 ARG 7 HG3 -0.24 0.22 0.34 -0.04 1.67 1.95 1hffA10 ARG 7 HD2 -0.07 0.05 0.03 -0.04 3.22 3.19 1hffA10 ARG 7 HD3 -0.10 -0.06 -0.05 -0.04 3.22 2.97 1hffA10 PRO 8 HA 0.24 0.11 0.48 -0.51 4.44 4.77 1hffA10 PRO 8 HB2 0.17 0.02 0.26 -0.04 2.28 2.69 1hffA10 PRO 8 HB3 0.49 0.04 0.11 -0.04 2.02 2.62 1hffA10 PRO 8 HG2 0.12 0.05 0.07 -0.04 2.03 2.23 1hffA10 PRO 8 HG3 0.34 0.06 0.08 -0.04 2.03 2.46 1hffA10 PRO 8 HD2 -0.07 0.14 0.11 -0.04 3.68 3.82 1hffA10 PRO 8 HD3 0.04 0.14 0.16 -0.04 3.65 3.95 1hffA10 ASP 9 H -0.15 0.52 -0.44 -0.55 8.40 7.78 1hffA10 ASP 9 HA -0.02 0.18 0.81 -0.75 4.63 4.85 1hffA10 ASP 9 HB2 -0.10 0.03 0.10 -0.04 2.71 2.70 1hffA10 ASP 9 HB3 -0.05 0.02 0.11 -0.04 2.70 2.74 1hffA10 LYS 10 H 0.03 0.25 -0.35 -0.55 8.42 7.79 1hffA10 LYS 10 HA 0.01 0.25 0.70 -0.75 4.32 4.52 1hffA10 LYS 10 HB2 0.07 -0.03 -0.07 -0.04 1.87 1.80 1hffA10 LYS 10 HB3 0.05 0.02 0.03 -0.04 1.79 1.85 1hffA10 LYS 10 HG2 0.05 -0.00 0.01 -0.04 1.46 1.47 1hffA10 LYS 10 HG3 0.03 0.02 0.05 -0.04 1.46 1.51 1hffA10 LYS 10 HD2 0.01 0.08 -0.02 -0.04 1.69 1.72 1hffA10 LYS 10 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 1hffA10 LYS 10 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.98 1hffA10 LYS 10 HE3 0.03 -0.01 0.00 -0.04 2.99 2.98