============================================================================= 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 6.167 0.787 4.750 -99.200 -91.000 TRP6 5 1.020 7.968 1.106 6.291 -99.200 -91.000 HIS 6 0.900 10.478 -4.158 -0.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA20 LEU 1 HA -0.00 -0.09 0.15 -0.75 4.35 3.66 1hffA20 LEU 1 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.61 1hffA20 LEU 1 HB3 -0.01 0.16 -0.04 -0.04 1.64 1.72 1hffA20 LEU 1 HG 0.00 -0.13 0.11 -0.04 1.64 1.58 1hffA20 LEU 1 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1hffA20 LEU 1 HD23 0.01 0.02 0.00 -0.04 0.89 0.89 1hffA20 GLY 2 H -0.00 0.02 0.06 -0.55 8.43 7.96 1hffA20 GLY 2 HA2 0.00 -0.07 0.39 -0.51 4.01 3.82 1hffA20 GLY 2 HA3 -0.00 0.13 0.59 -0.51 4.01 4.21 1hffA20 ALA 3 H 0.00 0.02 0.13 -0.55 8.40 8.01 1hffA20 ALA 3 HA -0.01 0.11 0.39 -0.75 4.34 4.08 1hffA20 ALA 3 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1hffA20 SER 4 H 0.01 0.18 0.13 -0.55 8.46 8.23 1hffA20 SER 4 HA 0.09 -0.01 0.43 -0.75 4.49 4.24 1hffA20 SER 4 HB2 0.05 0.03 -0.04 -0.04 3.95 3.95 1hffA20 SER 4 HB3 0.01 0.20 -0.01 -0.04 3.93 4.09 1hffA20 TRP 5 H 0.28 0.14 0.12 -0.55 7.97 7.96 1hffA20 TRP 5 HA 0.04 0.00 0.57 -0.75 4.62 4.47 1hffA20 TRP 5 HB2 0.02 0.00 0.14 -0.04 3.23 3.36 1hffA20 TRP 5 HB3 0.04 0.06 0.06 -0.04 3.23 3.35 1hffA20 TRP 5 HD1 0.02 0.01 0.00 -0.04 7.22 7.21 1hffA20 TRP 5 HE1 0.01 0.03 0.01 -0.04 10.20 10.22 1hffA20 TRP 5 HE3 0.03 0.03 -0.14 -0.04 7.59 7.47 1hffA20 TRP 5 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 1hffA20 TRP 5 HZ3 0.01 0.04 -0.07 -0.04 7.13 7.07 1hffA20 TRP 5 HH2 0.01 0.04 -0.02 -0.04 7.19 7.18 1hffA20 HIS 6 H -0.41 0.01 0.26 -0.55 8.41 7.72 1hffA20 HIS 6 HA -0.11 0.21 0.87 -0.75 4.63 4.85 1hffA20 HIS 6 HB2 -0.16 0.02 0.04 -0.04 3.26 3.13 1hffA20 HIS 6 HB3 -0.17 0.06 0.01 -0.04 3.20 3.06 1hffA20 HIS 6 HD2 -0.00 0.20 -0.04 -0.04 6.97 7.09 1hffA20 HIS 6 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 1hffA20 ARG 7 H -1.12 -0.14 0.12 -0.55 8.46 6.76 1hffA20 ARG 7 HA -1.23 0.05 0.35 -0.75 4.34 2.77 1hffA20 ARG 7 HB2 -0.28 0.11 0.37 -0.04 1.90 2.06 1hffA20 ARG 7 HB3 -0.30 0.04 0.01 -0.04 1.80 1.51 1hffA20 ARG 7 HG2 -0.85 -0.06 -0.22 -0.04 1.67 0.49 1hffA20 ARG 7 HG3 -0.25 0.13 -0.65 -0.04 1.67 0.86 1hffA20 ARG 7 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.16 1hffA20 ARG 7 HD3 0.17 -0.02 -0.08 -0.04 3.22 3.25 1hffA20 PRO 8 HA -0.13 0.11 0.46 -0.51 4.44 4.36 1hffA20 PRO 8 HB2 -0.05 0.08 0.24 -0.04 2.28 2.50 1hffA20 PRO 8 HB3 -0.08 -0.00 0.11 -0.04 2.02 2.01 1hffA20 PRO 8 HG2 -0.04 0.08 0.01 -0.04 2.03 2.04 1hffA20 PRO 8 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 1hffA20 PRO 8 HD2 -0.20 0.17 0.03 -0.04 3.68 3.64 1hffA20 PRO 8 HD3 -0.39 0.04 0.15 -0.04 3.65 3.42 1hffA20 ASP 9 H -0.14 0.47 -0.55 -0.55 8.40 7.62 1hffA20 ASP 9 HA -0.08 -0.01 0.32 -0.75 4.63 4.11 1hffA20 ASP 9 HB2 -0.05 -0.03 -0.21 -0.04 2.71 2.37 1hffA20 ASP 9 HB3 -0.04 0.10 0.21 -0.04 2.70 2.93 1hffA20 LYS 10 H -0.06 0.12 -0.03 -0.55 8.42 7.89 1hffA20 LYS 10 HA -0.02 0.03 0.16 -0.75 4.32 3.72 1hffA20 LYS 10 HB2 -0.02 -0.05 -0.17 -0.04 1.87 1.59 1hffA20 LYS 10 HB3 -0.02 0.28 0.06 -0.04 1.79 2.07 1hffA20 LYS 10 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 1hffA20 LYS 10 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.40 1hffA20 LYS 10 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 1hffA20 LYS 10 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 1hffA20 LYS 10 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1hffA20 LYS 10 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.95