============================================================================= 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 6.123 1.023 4.343 -99.200 -91.000 TRP6 5 1.020 7.963 1.587 5.766 -99.200 -91.000 HIS 6 0.900 10.760 -4.214 -0.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA1 LEU 1 HA -0.01 -0.10 0.20 -0.75 4.35 3.68 1hffA1 LEU 1 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.69 1hffA1 LEU 1 HB3 0.00 0.02 -0.02 -0.04 1.64 1.59 1hffA1 LEU 1 HG -0.01 -0.01 0.04 -0.04 1.64 1.61 1hffA1 LEU 1 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 1hffA1 LEU 1 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1hffA1 GLY 2 H 0.02 0.08 -0.04 -0.55 8.43 7.95 1hffA1 GLY 2 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 1hffA1 GLY 2 HA3 0.03 0.16 0.68 -0.51 4.01 4.37 1hffA1 ALA 3 H 0.10 0.14 0.09 -0.55 8.40 8.18 1hffA1 ALA 3 HA 0.05 0.22 0.86 -0.75 4.34 4.72 1hffA1 ALA 3 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 1hffA1 SER 4 H 0.05 0.11 0.13 -0.55 8.46 8.21 1hffA1 SER 4 HA 0.13 0.04 0.46 -0.75 4.49 4.37 1hffA1 SER 4 HB2 0.08 0.06 -0.07 -0.04 3.95 3.99 1hffA1 SER 4 HB3 0.06 0.02 0.10 -0.04 3.93 4.07 1hffA1 TRP 5 H 0.30 0.15 0.22 -0.55 7.97 8.09 1hffA1 TRP 5 HA 0.06 0.10 0.85 -0.75 4.62 4.87 1hffA1 TRP 5 HB2 0.03 0.07 0.12 -0.04 3.23 3.41 1hffA1 TRP 5 HB3 0.03 0.01 0.08 -0.04 3.23 3.32 1hffA1 TRP 5 HD1 0.02 0.06 -0.04 -0.04 7.22 7.22 1hffA1 TRP 5 HE1 0.02 0.03 -0.00 -0.04 10.20 10.21 1hffA1 TRP 5 HE3 0.01 0.03 -0.15 -0.04 7.59 7.44 1hffA1 TRP 5 HZ2 0.01 0.04 0.01 -0.04 7.44 7.46 1hffA1 TRP 5 HZ3 0.00 0.02 -0.06 -0.04 7.13 7.05 1hffA1 TRP 5 HH2 0.01 0.03 0.00 -0.04 7.19 7.19 1hffA1 HIS 6 H -0.43 0.10 0.20 -0.55 8.41 7.74 1hffA1 HIS 6 HA -0.11 0.20 0.89 -0.75 4.63 4.86 1hffA1 HIS 6 HB2 -0.18 -0.01 0.03 -0.04 3.26 3.06 1hffA1 HIS 6 HB3 -0.20 0.08 0.01 -0.04 3.20 3.05 1hffA1 HIS 6 HD2 -0.01 0.05 -0.24 -0.04 6.97 6.73 1hffA1 HIS 6 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 1hffA1 ARG 7 H -1.33 -0.11 0.10 -0.55 8.46 6.57 1hffA1 ARG 7 HA -1.68 0.06 0.34 -0.75 4.34 2.31 1hffA1 ARG 7 HB2 -0.27 0.09 0.37 -0.04 1.90 2.05 1hffA1 ARG 7 HB3 -0.26 0.01 0.08 -0.04 1.80 1.59 1hffA1 ARG 7 HG2 0.13 -0.00 -0.10 -0.04 1.67 1.66 1hffA1 ARG 7 HG3 -0.41 -0.18 -0.73 -0.04 1.67 0.31 1hffA1 ARG 7 HD2 0.00 -0.02 -0.13 -0.04 3.22 3.04 1hffA1 ARG 7 HD3 -0.14 0.19 0.04 -0.04 3.22 3.27 1hffA1 PRO 8 HA -0.14 0.09 0.45 -0.51 4.44 4.32 1hffA1 PRO 8 HB2 -0.04 0.11 0.18 -0.04 2.28 2.50 1hffA1 PRO 8 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.99 1hffA1 PRO 8 HG2 -0.00 0.16 -0.03 -0.04 2.03 2.11 1hffA1 PRO 8 HG3 0.04 0.00 0.04 -0.04 2.03 2.08 1hffA1 PRO 8 HD2 -0.13 0.10 0.06 -0.04 3.68 3.67 1hffA1 PRO 8 HD3 -0.34 0.05 0.15 -0.04 3.65 3.47 1hffA1 ASP 9 H -0.14 0.34 -0.68 -0.55 8.40 7.37 1hffA1 ASP 9 HA -0.07 -0.03 0.27 -0.75 4.63 4.05 1hffA1 ASP 9 HB2 -0.05 0.02 -0.39 -0.04 2.71 2.25 1hffA1 ASP 9 HB3 -0.03 -0.01 0.20 -0.04 2.70 2.82 1hffA1 LYS 10 H -0.05 0.01 -0.12 -0.55 8.42 7.70 1hffA1 LYS 10 HA -0.01 0.02 0.13 -0.75 4.32 3.71 1hffA1 LYS 10 HB2 -0.02 -0.02 -0.49 -0.04 1.87 1.30 1hffA1 LYS 10 HB3 -0.01 0.07 0.12 -0.04 1.79 1.92 1hffA1 LYS 10 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.38 1hffA1 LYS 10 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.38 1hffA1 LYS 10 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1hffA1 LYS 10 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1hffA1 LYS 10 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1hffA1 LYS 10 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96