============================================================================= 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 6.606 1.290 3.982 -99.200 -91.000 TRP6 5 1.020 8.603 1.424 5.294 -99.200 -91.000 HIS 6 0.900 10.954 -4.726 0.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA37 LEU 1 HA 0.01 -0.02 0.11 -0.75 4.35 3.70 1hffA37 LEU 1 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 1hffA37 LEU 1 HB3 0.01 -0.02 0.06 -0.04 1.64 1.64 1hffA37 LEU 1 HG 0.01 -0.02 -0.10 -0.04 1.64 1.48 1hffA37 LEU 1 HD13 0.01 0.00 0.01 -0.04 0.93 0.90 1hffA37 LEU 1 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1hffA37 GLY 2 H 0.01 0.12 -0.01 -0.55 8.43 8.01 1hffA37 GLY 2 HA2 0.01 -0.11 0.40 -0.51 4.01 3.80 1hffA37 GLY 2 HA3 0.02 0.21 0.91 -0.51 4.01 4.64 1hffA37 ALA 3 H 0.01 0.03 0.14 -0.55 8.40 8.04 1hffA37 ALA 3 HA 0.01 -0.00 0.36 -0.75 4.34 3.95 1hffA37 ALA 3 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 1hffA37 SER 4 H 0.04 0.20 0.20 -0.55 8.46 8.36 1hffA37 SER 4 HA 0.11 0.14 0.57 -0.75 4.49 4.55 1hffA37 SER 4 HB2 0.02 -0.04 -0.34 -0.04 3.95 3.55 1hffA37 SER 4 HB3 0.01 0.01 -0.11 -0.04 3.93 3.80 1hffA37 TRP 5 H 0.27 0.17 0.16 -0.55 7.97 8.02 1hffA37 TRP 5 HA 0.04 0.14 0.85 -0.75 4.62 4.89 1hffA37 TRP 5 HB2 0.03 0.02 0.03 -0.04 3.23 3.27 1hffA37 TRP 5 HB3 0.05 0.05 -0.05 -0.04 3.23 3.23 1hffA37 TRP 5 HD1 0.02 0.05 -0.05 -0.04 7.22 7.19 1hffA37 TRP 5 HE1 0.02 0.02 -0.05 -0.04 10.20 10.15 1hffA37 TRP 5 HE3 0.03 0.05 -0.26 -0.04 7.59 7.36 1hffA37 TRP 5 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.38 1hffA37 TRP 5 HZ3 -0.00 0.06 -0.10 -0.04 7.13 7.05 1hffA37 TRP 5 HH2 0.00 0.02 -0.01 -0.04 7.19 7.17 1hffA37 HIS 6 H -1.00 0.04 0.14 -0.55 8.41 7.04 1hffA37 HIS 6 HA -0.08 0.18 0.78 -0.75 4.63 4.75 1hffA37 HIS 6 HB2 -0.24 -0.01 -0.10 -0.04 3.26 2.88 1hffA37 HIS 6 HB3 -0.27 0.03 0.02 -0.04 3.20 2.93 1hffA37 HIS 6 HD2 -0.00 0.23 0.17 -0.04 6.97 7.32 1hffA37 HIS 6 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.65 1hffA37 ARG 7 H -0.92 0.15 0.23 -0.55 8.46 7.37 1hffA37 ARG 7 HA -1.23 0.10 0.37 -0.75 4.34 2.83 1hffA37 ARG 7 HB2 -0.27 -0.04 -0.37 -0.04 1.90 1.18 1hffA37 ARG 7 HB3 -0.20 -0.04 -0.07 -0.04 1.80 1.45 1hffA37 ARG 7 HG2 -0.04 -0.05 0.10 -0.04 1.67 1.64 1hffA37 ARG 7 HG3 -0.12 0.09 0.33 -0.04 1.67 1.93 1hffA37 ARG 7 HD2 -0.03 -0.05 0.05 -0.04 3.22 3.15 1hffA37 ARG 7 HD3 -0.16 0.14 0.07 -0.04 3.22 3.23 1hffA37 PRO 8 HA -0.11 0.13 0.49 -0.51 4.44 4.45 1hffA37 PRO 8 HB2 0.05 0.03 0.25 -0.04 2.28 2.56 1hffA37 PRO 8 HB3 0.14 0.03 0.11 -0.04 2.02 2.26 1hffA37 PRO 8 HG2 0.09 0.05 0.08 -0.04 2.03 2.21 1hffA37 PRO 8 HG3 0.28 0.05 0.08 -0.04 2.03 2.40 1hffA37 PRO 8 HD2 -0.02 0.14 0.10 -0.04 3.68 3.86 1hffA37 PRO 8 HD3 0.06 0.11 0.17 -0.04 3.65 3.95 1hffA37 ASP 9 H -0.15 0.45 -0.43 -0.55 8.40 7.73 1hffA37 ASP 9 HA -0.04 0.10 0.47 -0.75 4.63 4.40 1hffA37 ASP 9 HB2 -0.08 0.03 0.12 -0.04 2.71 2.74 1hffA37 ASP 9 HB3 -0.05 0.01 0.09 -0.04 2.70 2.71 1hffA37 LYS 10 H -0.02 0.43 0.17 -0.55 8.42 8.45 1hffA37 LYS 10 HA -0.02 0.23 0.68 -0.75 4.32 4.45 1hffA37 LYS 10 HB2 -0.00 0.03 -0.09 -0.04 1.87 1.76 1hffA37 LYS 10 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 1hffA37 LYS 10 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 1hffA37 LYS 10 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 1hffA37 LYS 10 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.66 1hffA37 LYS 10 HD3 -0.01 -0.03 -0.17 -0.04 1.68 1.43 1hffA37 LYS 10 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1hffA37 LYS 10 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93