============================================================================= 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 6.060 0.982 4.401 -99.200 -91.000 TRP6 5 1.020 7.878 1.583 5.836 -99.200 -91.000 HIS 6 0.900 10.767 -4.066 -0.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA46 LEU 1 HA 0.01 -0.11 0.19 -0.75 4.35 3.69 1hffA46 LEU 1 HB2 0.01 -0.04 0.09 -0.04 1.64 1.67 1hffA46 LEU 1 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 1hffA46 LEU 1 HG 0.02 0.13 0.08 -0.04 1.64 1.83 1hffA46 LEU 1 HD13 0.01 -0.02 0.04 -0.04 0.93 0.93 1hffA46 LEU 1 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1hffA46 GLY 2 H 0.02 0.04 0.09 -0.55 8.43 8.03 1hffA46 GLY 2 HA2 0.02 0.02 0.42 -0.51 4.01 3.96 1hffA46 GLY 2 HA3 0.02 -0.07 0.36 -0.51 4.01 3.82 1hffA46 ALA 3 H 0.02 -0.00 0.11 -0.55 8.40 7.98 1hffA46 ALA 3 HA 0.03 -0.05 0.39 -0.75 4.34 3.95 1hffA46 ALA 3 HB3 0.04 0.06 -0.13 -0.04 1.41 1.35 1hffA46 SER 4 H 0.06 0.18 0.14 -0.55 8.46 8.30 1hffA46 SER 4 HA 0.14 0.17 0.69 -0.75 4.49 4.73 1hffA46 SER 4 HB2 0.16 0.09 -0.06 -0.04 3.95 4.10 1hffA46 SER 4 HB3 0.10 0.08 -0.09 -0.04 3.93 3.98 1hffA46 TRP 5 H 0.31 0.17 0.11 -0.55 7.97 8.01 1hffA46 TRP 5 HA 0.06 0.01 0.53 -0.75 4.62 4.46 1hffA46 TRP 5 HB2 0.02 0.04 0.14 -0.04 3.23 3.39 1hffA46 TRP 5 HB3 0.02 0.04 0.05 -0.04 3.23 3.29 1hffA46 TRP 5 HD1 0.02 0.04 -0.01 -0.04 7.22 7.24 1hffA46 TRP 5 HE1 0.02 0.04 0.01 -0.04 10.20 10.22 1hffA46 TRP 5 HE3 -0.00 0.03 -0.16 -0.04 7.59 7.42 1hffA46 TRP 5 HZ2 0.01 0.03 0.02 -0.04 7.44 7.46 1hffA46 TRP 5 HZ3 -0.00 0.03 -0.07 -0.04 7.13 7.05 1hffA46 TRP 5 HH2 0.00 0.03 -0.00 -0.04 7.19 7.18 1hffA46 HIS 6 H -0.41 0.05 0.25 -0.55 8.41 7.75 1hffA46 HIS 6 HA -0.10 0.20 0.88 -0.75 4.63 4.86 1hffA46 HIS 6 HB2 -0.18 0.00 0.09 -0.04 3.26 3.14 1hffA46 HIS 6 HB3 -0.19 0.08 0.02 -0.04 3.20 3.07 1hffA46 HIS 6 HD2 -0.01 0.04 -0.28 -0.04 6.97 6.67 1hffA46 HIS 6 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1hffA46 ARG 7 H -1.29 -0.12 0.10 -0.55 8.46 6.59 1hffA46 ARG 7 HA -1.54 0.05 0.34 -0.75 4.34 2.44 1hffA46 ARG 7 HB2 -0.24 0.11 0.28 -0.04 1.90 2.01 1hffA46 ARG 7 HB3 -0.25 0.04 -0.02 -0.04 1.80 1.52 1hffA46 ARG 7 HG2 0.13 -0.00 -0.14 -0.04 1.67 1.62 1hffA46 ARG 7 HG3 -0.38 -0.19 -0.74 -0.04 1.67 0.32 1hffA46 ARG 7 HD2 -0.07 -0.04 -0.06 -0.04 3.22 3.01 1hffA46 ARG 7 HD3 0.07 -0.04 -0.11 -0.04 3.22 3.10 1hffA46 PRO 8 HA -0.14 0.08 0.49 -0.51 4.44 4.36 1hffA46 PRO 8 HB2 -0.05 0.07 0.27 -0.04 2.28 2.53 1hffA46 PRO 8 HB3 -0.08 -0.02 0.12 -0.04 2.02 2.00 1hffA46 PRO 8 HG2 -0.01 0.10 0.07 -0.04 2.03 2.15 1hffA46 PRO 8 HG3 0.00 0.00 0.08 -0.04 2.03 2.08 1hffA46 PRO 8 HD2 -0.15 0.15 0.06 -0.04 3.68 3.70 1hffA46 PRO 8 HD3 -0.40 0.03 0.17 -0.04 3.65 3.40 1hffA46 ASP 9 H -0.13 0.42 -0.58 -0.55 8.40 7.56 1hffA46 ASP 9 HA -0.05 -0.06 0.33 -0.75 4.63 4.09 1hffA46 ASP 9 HB2 -0.04 -0.08 -0.27 -0.04 2.71 2.28 1hffA46 ASP 9 HB3 -0.03 0.18 0.16 -0.04 2.70 2.96 1hffA46 LYS 10 H -0.03 0.04 0.02 -0.55 8.42 7.89 1hffA46 LYS 10 HA -0.01 0.17 0.33 -0.75 4.32 4.06 1hffA46 LYS 10 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 1hffA46 LYS 10 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 1hffA46 LYS 10 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.41 1hffA46 LYS 10 HG3 -0.03 -0.06 -0.08 -0.04 1.46 1.25 1hffA46 LYS 10 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.66 1hffA46 LYS 10 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1hffA46 LYS 10 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 1hffA46 LYS 10 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92