============================================================================= 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 6.061 1.185 4.145 -99.200 -91.000 TRP6 5 1.020 8.083 1.656 5.337 -99.200 -91.000 HIS 6 0.900 10.136 -4.207 -0.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA3 LEU 1 HA 0.04 -0.03 0.14 -0.75 4.35 3.74 1hffA3 LEU 1 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 1hffA3 LEU 1 HB3 0.02 -0.00 -0.08 -0.04 1.64 1.54 1hffA3 LEU 1 HG 0.03 -0.03 0.06 -0.04 1.64 1.66 1hffA3 LEU 1 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1hffA3 LEU 1 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1hffA3 GLY 2 H 0.04 0.08 0.07 -0.55 8.43 8.07 1hffA3 GLY 2 HA2 0.03 0.05 0.69 -0.51 4.01 4.27 1hffA3 GLY 2 HA3 0.04 -0.00 0.33 -0.51 4.01 3.87 1hffA3 ALA 3 H 0.04 0.08 0.17 -0.55 8.40 8.15 1hffA3 ALA 3 HA 0.05 -0.01 0.34 -0.75 4.34 3.95 1hffA3 ALA 3 HB3 0.05 0.05 -0.03 -0.04 1.41 1.43 1hffA3 SER 4 H 0.08 0.11 0.16 -0.55 8.46 8.26 1hffA3 SER 4 HA 0.13 0.19 0.88 -0.75 4.49 4.95 1hffA3 SER 4 HB2 0.16 -0.02 -0.02 -0.04 3.95 4.04 1hffA3 SER 4 HB3 0.11 0.04 0.04 -0.04 3.93 4.09 1hffA3 TRP 5 H 0.27 0.17 0.13 -0.55 7.97 7.99 1hffA3 TRP 5 HA 0.07 0.11 0.83 -0.75 4.62 4.87 1hffA3 TRP 5 HB2 0.02 0.03 0.03 -0.04 3.23 3.27 1hffA3 TRP 5 HB3 0.00 0.03 0.01 -0.04 3.23 3.24 1hffA3 TRP 5 HD1 0.02 0.07 -0.09 -0.04 7.22 7.19 1hffA3 TRP 5 HE1 0.02 0.01 -0.04 -0.04 10.20 10.15 1hffA3 TRP 5 HE3 0.00 0.07 -0.34 -0.04 7.59 7.27 1hffA3 TRP 5 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 1hffA3 TRP 5 HZ3 0.01 0.06 -0.09 -0.04 7.13 7.06 1hffA3 TRP 5 HH2 0.01 0.01 -0.00 -0.04 7.19 7.16 1hffA3 HIS 6 H -0.46 0.09 0.12 -0.55 8.41 7.60 1hffA3 HIS 6 HA -0.05 0.21 0.88 -0.75 4.63 4.92 1hffA3 HIS 6 HB2 -0.27 -0.04 0.15 -0.04 3.26 3.07 1hffA3 HIS 6 HB3 -0.19 0.06 0.00 -0.04 3.20 3.03 1hffA3 HIS 6 HD2 -0.05 -0.03 -0.39 -0.04 6.97 6.46 1hffA3 HIS 6 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 1hffA3 ARG 7 H -0.64 0.08 0.14 -0.55 8.46 7.48 1hffA3 ARG 7 HA -1.26 0.08 0.30 -0.75 4.34 2.71 1hffA3 ARG 7 HB2 -0.11 0.03 -0.30 -0.04 1.90 1.48 1hffA3 ARG 7 HB3 -0.10 -0.04 -0.11 -0.04 1.80 1.50 1hffA3 ARG 7 HG2 0.17 -0.05 0.07 -0.04 1.67 1.82 1hffA3 ARG 7 HG3 0.19 0.07 0.17 -0.04 1.67 2.07 1hffA3 ARG 7 HD2 0.14 -0.00 0.06 -0.04 3.22 3.38 1hffA3 ARG 7 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 1hffA3 PRO 8 HA -0.15 0.09 0.54 -0.51 4.44 4.41 1hffA3 PRO 8 HB2 -0.00 0.05 0.26 -0.04 2.28 2.54 1hffA3 PRO 8 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1hffA3 PRO 8 HG2 0.08 0.06 0.07 -0.04 2.03 2.20 1hffA3 PRO 8 HG3 0.18 0.05 0.08 -0.04 2.03 2.29 1hffA3 PRO 8 HD2 0.01 0.16 0.08 -0.04 3.68 3.89 1hffA3 PRO 8 HD3 -0.25 0.10 0.15 -0.04 3.65 3.61 1hffA3 ASP 9 H -0.11 0.47 -0.50 -0.55 8.40 7.71 1hffA3 ASP 9 HA -0.03 0.13 0.58 -0.75 4.63 4.56 1hffA3 ASP 9 HB2 -0.02 -0.02 -0.33 -0.04 2.71 2.31 1hffA3 ASP 9 HB3 -0.02 0.03 0.07 -0.04 2.70 2.73 1hffA3 LYS 10 H -0.07 0.12 -0.05 -0.55 8.42 7.87 1hffA3 LYS 10 HA -0.05 0.12 0.22 -0.75 4.32 3.85 1hffA3 LYS 10 HB2 -0.06 0.03 0.07 -0.04 1.87 1.87 1hffA3 LYS 10 HB3 -0.09 0.02 0.09 -0.04 1.79 1.77 1hffA3 LYS 10 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 1hffA3 LYS 10 HG3 -0.04 0.03 0.01 -0.04 1.46 1.42 1hffA3 LYS 10 HD2 -0.08 -0.00 0.04 -0.04 1.69 1.60 1hffA3 LYS 10 HD3 -0.05 0.01 0.00 -0.04 1.68 1.60 1hffA3 LYS 10 HE2 -0.06 0.01 0.02 -0.04 2.99 2.92 1hffA3 LYS 10 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90