============================================================================= 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 7.028 1.370 3.982 -99.200 -91.000 TRP6 5 1.020 8.993 1.204 5.339 -99.200 -91.000 HIS 6 0.900 11.492 -4.841 1.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA38 LEU 1 HA 0.01 -0.03 0.13 -0.75 4.35 3.70 1hffA38 LEU 1 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 1hffA38 LEU 1 HB3 0.01 0.00 0.12 -0.04 1.64 1.73 1hffA38 LEU 1 HG 0.01 -0.01 0.04 -0.04 1.64 1.63 1hffA38 LEU 1 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 1hffA38 LEU 1 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 1hffA38 GLY 2 H 0.02 0.14 -0.03 -0.55 8.43 8.01 1hffA38 GLY 2 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 1hffA38 GLY 2 HA3 0.02 0.13 0.71 -0.51 4.01 4.35 1hffA38 ALA 3 H 0.04 0.20 0.17 -0.55 8.40 8.26 1hffA38 ALA 3 HA 0.02 0.16 0.68 -0.75 4.34 4.44 1hffA38 ALA 3 HB3 0.03 0.02 -0.00 -0.04 1.41 1.41 1hffA38 SER 4 H 0.03 0.17 0.19 -0.55 8.46 8.30 1hffA38 SER 4 HA 0.09 0.18 0.94 -0.75 4.49 4.95 1hffA38 SER 4 HB2 0.01 0.01 0.09 -0.04 3.95 4.01 1hffA38 SER 4 HB3 0.05 0.05 0.15 -0.04 3.93 4.13 1hffA38 TRP 5 H 0.24 0.10 0.16 -0.55 7.97 7.93 1hffA38 TRP 5 HA 0.04 0.17 0.71 -0.75 4.62 4.78 1hffA38 TRP 5 HB2 0.01 0.01 0.07 -0.04 3.23 3.29 1hffA38 TRP 5 HB3 0.03 0.04 -0.02 -0.04 3.23 3.23 1hffA38 TRP 5 HD1 0.02 0.05 -0.05 -0.04 7.22 7.19 1hffA38 TRP 5 HE1 0.02 0.03 -0.08 -0.04 10.20 10.13 1hffA38 TRP 5 HE3 0.06 0.06 -0.17 -0.04 7.59 7.49 1hffA38 TRP 5 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.35 1hffA38 TRP 5 HZ3 0.03 0.07 -0.12 -0.04 7.13 7.07 1hffA38 TRP 5 HH2 0.01 0.02 -0.03 -0.04 7.19 7.16 1hffA38 HIS 6 H -1.32 0.05 0.13 -0.55 8.41 6.73 1hffA38 HIS 6 HA -0.06 0.06 0.45 -0.75 4.63 4.33 1hffA38 HIS 6 HB2 -0.16 0.12 -0.37 -0.04 3.26 2.81 1hffA38 HIS 6 HB3 -0.30 0.04 -0.02 -0.04 3.20 2.87 1hffA38 HIS 6 HD2 -0.02 -0.03 0.15 -0.04 6.97 7.02 1hffA38 HIS 6 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 1hffA38 ARG 7 H -1.17 0.20 0.24 -0.55 8.46 7.17 1hffA38 ARG 7 HA -1.14 0.09 0.42 -0.75 4.34 2.96 1hffA38 ARG 7 HB2 -0.44 -0.03 -0.35 -0.04 1.90 1.04 1hffA38 ARG 7 HB3 -0.30 -0.02 -0.07 -0.04 1.80 1.36 1hffA38 ARG 7 HG2 -0.14 -0.05 0.10 -0.04 1.67 1.54 1hffA38 ARG 7 HG3 -0.23 0.14 0.38 -0.04 1.67 1.92 1hffA38 ARG 7 HD2 -0.27 0.09 0.04 -0.04 3.22 3.04 1hffA38 ARG 7 HD3 -0.26 -0.06 -0.03 -0.04 3.22 2.83 1hffA38 PRO 8 HA -0.05 0.12 0.50 -0.51 4.44 4.50 1hffA38 PRO 8 HB2 0.07 0.03 0.25 -0.04 2.28 2.59 1hffA38 PRO 8 HB3 0.23 0.02 0.11 -0.04 2.02 2.34 1hffA38 PRO 8 HG2 0.06 0.04 0.08 -0.04 2.03 2.18 1hffA38 PRO 8 HG3 0.25 0.04 0.08 -0.04 2.03 2.36 1hffA38 PRO 8 HD2 -0.08 0.14 0.11 -0.04 3.68 3.81 1hffA38 PRO 8 HD3 0.04 0.11 0.18 -0.04 3.65 3.93 1hffA38 ASP 9 H -0.20 0.59 -0.36 -0.55 8.40 7.88 1hffA38 ASP 9 HA -0.05 0.08 0.79 -0.75 4.63 4.69 1hffA38 ASP 9 HB2 -0.13 0.02 -0.03 -0.04 2.71 2.53 1hffA38 ASP 9 HB3 -0.07 -0.01 -0.04 -0.04 2.70 2.54 1hffA38 LYS 10 H -0.04 0.12 0.01 -0.55 8.42 7.95 1hffA38 LYS 10 HA -0.03 0.04 0.19 -0.75 4.32 3.77 1hffA38 LYS 10 HB2 -0.06 0.14 -0.41 -0.04 1.87 1.51 1hffA38 LYS 10 HB3 -0.04 0.02 0.10 -0.04 1.79 1.84 1hffA38 LYS 10 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 1hffA38 LYS 10 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.34 1hffA38 LYS 10 HD2 -0.02 0.02 0.03 -0.04 1.69 1.67 1hffA38 LYS 10 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1hffA38 LYS 10 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1hffA38 LYS 10 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91