============================================================================= 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 6.009 0.994 4.515 -99.200 -91.000 TRP6 5 1.020 7.825 1.576 5.961 -99.200 -91.000 HIS 6 0.900 10.645 -4.252 -0.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA4 LEU 1 HA 0.01 -0.10 0.19 -0.75 4.35 3.70 1hffA4 LEU 1 HB2 0.01 0.01 0.06 -0.04 1.64 1.67 1hffA4 LEU 1 HB3 0.01 0.00 0.06 -0.04 1.64 1.67 1hffA4 LEU 1 HG 0.02 -0.04 -0.11 -0.04 1.64 1.47 1hffA4 LEU 1 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1hffA4 LEU 1 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1hffA4 GLY 2 H 0.02 0.10 -0.00 -0.55 8.43 8.00 1hffA4 GLY 2 HA2 0.03 -0.02 0.38 -0.51 4.01 3.88 1hffA4 GLY 2 HA3 0.02 0.25 0.88 -0.51 4.01 4.65 1hffA4 ALA 3 H 0.04 0.32 -0.21 -0.55 8.40 8.00 1hffA4 ALA 3 HA 0.09 0.17 0.78 -0.75 4.34 4.62 1hffA4 ALA 3 HB3 0.05 -0.02 -0.04 -0.04 1.41 1.36 1hffA4 SER 4 H 0.10 0.06 0.06 -0.55 8.46 8.14 1hffA4 SER 4 HA 0.13 -0.06 0.41 -0.75 4.49 4.22 1hffA4 SER 4 HB2 0.09 -0.07 -0.29 -0.04 3.95 3.64 1hffA4 SER 4 HB3 0.13 0.13 0.13 -0.04 3.93 4.29 1hffA4 TRP 5 H 0.27 0.10 0.11 -0.55 7.97 7.90 1hffA4 TRP 5 HA 0.05 0.13 0.74 -0.75 4.62 4.78 1hffA4 TRP 5 HB2 0.00 -0.03 0.09 -0.04 3.23 3.25 1hffA4 TRP 5 HB3 -0.01 0.04 0.05 -0.04 3.23 3.26 1hffA4 TRP 5 HD1 0.02 0.05 -0.10 -0.04 7.22 7.14 1hffA4 TRP 5 HE1 0.01 0.03 -0.01 -0.04 10.20 10.19 1hffA4 TRP 5 HE3 -0.01 0.03 -0.14 -0.04 7.59 7.42 1hffA4 TRP 5 HZ2 0.01 0.03 0.01 -0.04 7.44 7.44 1hffA4 TRP 5 HZ3 -0.00 0.03 -0.05 -0.04 7.13 7.06 1hffA4 TRP 5 HH2 0.00 0.02 0.00 -0.04 7.19 7.18 1hffA4 HIS 6 H -0.38 0.10 0.19 -0.55 8.41 7.77 1hffA4 HIS 6 HA -0.08 0.19 0.89 -0.75 4.63 4.87 1hffA4 HIS 6 HB2 -0.16 0.02 0.02 -0.04 3.26 3.10 1hffA4 HIS 6 HB3 -0.17 0.10 -0.00 -0.04 3.20 3.09 1hffA4 HIS 6 HD2 -0.01 0.00 -0.23 -0.04 6.97 6.68 1hffA4 HIS 6 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1hffA4 ARG 7 H -1.12 -0.13 0.08 -0.55 8.46 6.74 1hffA4 ARG 7 HA -1.38 0.03 0.36 -0.75 4.34 2.60 1hffA4 ARG 7 HB2 -0.19 0.23 0.42 -0.04 1.90 2.33 1hffA4 ARG 7 HB3 -0.22 -0.03 0.07 -0.04 1.80 1.58 1hffA4 ARG 7 HG2 0.07 -0.03 -0.09 -0.04 1.67 1.58 1hffA4 ARG 7 HG3 -0.23 -0.17 -0.76 -0.04 1.67 0.47 1hffA4 ARG 7 HD2 -0.02 0.10 -0.08 -0.04 3.22 3.17 1hffA4 ARG 7 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1hffA4 PRO 8 HA -0.15 0.15 0.44 -0.51 4.44 4.36 1hffA4 PRO 8 HB2 -0.06 0.03 0.24 -0.04 2.28 2.45 1hffA4 PRO 8 HB3 -0.10 0.03 0.10 -0.04 2.02 2.00 1hffA4 PRO 8 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 1hffA4 PRO 8 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 1hffA4 PRO 8 HD2 -0.18 0.13 0.10 -0.04 3.68 3.68 1hffA4 PRO 8 HD3 -0.54 0.05 0.17 -0.04 3.65 3.30 1hffA4 ASP 9 H -0.12 0.49 -0.63 -0.55 8.40 7.59 1hffA4 ASP 9 HA -0.04 0.12 0.90 -0.75 4.63 4.86 1hffA4 ASP 9 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.60 1hffA4 ASP 9 HB3 -0.03 -0.00 -0.13 -0.04 2.70 2.50 1hffA4 LYS 10 H -0.03 0.18 -0.00 -0.55 8.42 8.02 1hffA4 LYS 10 HA -0.02 0.10 0.22 -0.75 4.32 3.87 1hffA4 LYS 10 HB2 -0.04 0.29 -0.14 -0.04 1.87 1.94 1hffA4 LYS 10 HB3 -0.04 -0.03 -0.13 -0.04 1.79 1.56 1hffA4 LYS 10 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1hffA4 LYS 10 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 1hffA4 LYS 10 HD2 -0.02 0.04 0.05 -0.04 1.69 1.72 1hffA4 LYS 10 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1hffA4 LYS 10 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 1hffA4 LYS 10 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91