============================================================================= 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. HIS 3 0.900 4.582 5.860 -1.569 -99.200 -91.000 TYR 4 0.840 6.338 6.573 2.648 -99.200 -91.000 TYR 13 0.840 24.025 -0.857 -1.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA8 ALA 24 H 0.05 0.19 -0.01 -0.55 8.40 8.08 1d1fA8 ALA 24 HA -0.02 -0.02 0.14 -0.75 4.34 3.68 1d1fA8 ALA 24 HB3 0.26 0.02 0.03 -0.04 1.41 1.69 1d1fA8 ARG 25 H -0.10 0.25 0.08 -0.55 8.46 8.13 1d1fA8 ARG 25 HA 0.01 0.08 0.38 -0.75 4.34 4.06 1d1fA8 ARG 25 HB2 -0.04 0.06 0.04 -0.04 1.90 1.91 1d1fA8 ARG 25 HB3 -0.06 0.07 0.14 -0.04 1.80 1.91 1d1fA8 ARG 25 HG2 -0.25 -0.02 0.10 -0.04 1.67 1.46 1d1fA8 ARG 25 HG3 -0.20 -0.02 0.03 -0.04 1.67 1.43 1d1fA8 ARG 25 HD2 -0.08 0.04 0.03 -0.04 3.22 3.17 1d1fA8 ARG 25 HD3 -0.11 0.03 0.02 -0.04 3.22 3.11 1d1fA8 HIS 26 H -0.31 0.11 -0.27 -0.55 8.41 7.40 1d1fA8 HIS 26 HA -0.11 0.09 0.40 -0.75 4.63 4.25 1d1fA8 HIS 26 HB2 -0.33 0.05 0.08 -0.04 3.26 3.03 1d1fA8 HIS 26 HB3 -0.13 0.02 0.08 -0.04 3.20 3.13 1d1fA8 HIS 26 HD2 -0.09 0.04 -0.01 -0.04 6.97 6.86 1d1fA8 HIS 26 HE1 0.21 0.02 -0.04 -0.04 7.75 7.90 1d1fA8 TYR 27 H 0.32 0.59 -0.64 -0.55 8.29 8.00 1d1fA8 TYR 27 HA 0.03 0.13 0.77 -0.75 4.56 4.74 1d1fA8 TYR 27 HB2 0.14 0.07 0.04 -0.04 3.06 3.26 1d1fA8 TYR 27 HB3 0.03 -0.02 0.15 -0.04 2.98 3.10 1d1fA8 TYR 27 HD2 -0.11 -0.04 0.00 -0.04 7.15 6.96 1d1fA8 TYR 27 HE2 -0.20 0.00 -0.02 -0.04 6.85 6.59 1d1fA8 LYS 28 H 0.11 0.49 -0.10 -0.55 8.42 8.37 1d1fA8 LYS 28 HA 0.08 0.08 0.48 -0.75 4.32 4.21 1d1fA8 LYS 28 HB2 0.05 -0.05 0.16 -0.04 1.87 1.99 1d1fA8 LYS 28 HB3 0.03 0.03 0.19 -0.04 1.79 2.01 1d1fA8 LYS 28 HG2 0.03 -0.04 -0.13 -0.04 1.46 1.29 1d1fA8 LYS 28 HG3 0.04 -0.01 0.00 -0.04 1.46 1.45 1d1fA8 LYS 28 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1d1fA8 LYS 28 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 1d1fA8 LYS 28 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1d1fA8 LYS 28 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1d1fA8 ASN 29 H 0.04 0.21 -0.05 -0.55 8.53 8.18 1d1fA8 ASN 29 HA 0.02 0.08 0.24 -0.75 4.76 4.34 1d1fA8 ASN 29 HB2 0.00 0.06 0.06 -0.04 2.88 2.96 1d1fA8 ASN 29 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 1d1fA8 ASN 29 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 1d1fA8 ASN 29 HD22 0.00 0.03 -0.09 -0.04 7.74 7.64 1d1fA8 LEU 30 H 0.07 0.12 -0.28 -0.55 8.37 7.73 1d1fA8 LEU 30 HA 0.04 0.03 0.33 -0.75 4.35 3.99 1d1fA8 LEU 30 HB2 0.08 0.14 0.02 -0.04 1.64 1.84 1d1fA8 LEU 30 HB3 0.05 0.01 0.01 -0.04 1.64 1.67 1d1fA8 LEU 30 HG 0.15 -0.06 0.02 -0.04 1.64 1.71 1d1fA8 LEU 30 HD13 0.15 0.02 0.04 -0.04 0.93 1.09 1d1fA8 LEU 30 HD23 0.06 -0.00 0.03 -0.04 0.89 0.94 1d1fA8 ILE 31 H 0.05 0.41 -0.30 -0.55 8.25 7.86 1d1fA8 ILE 31 HA 0.03 0.11 0.81 -0.75 4.18 4.37 1d1fA8 ILE 31 HB 0.04 0.06 0.07 -0.04 1.89 2.02 1d1fA8 ILE 31 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.41 1d1fA8 ILE 31 HG13 0.05 0.06 0.04 -0.04 1.21 1.32 1d1fA8 ILE 31 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 1d1fA8 ILE 31 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 1d1fA8 GLU 32 H 0.04 0.62 0.05 -0.55 8.60 8.76 1d1fA8 GLU 32 HA 0.04 0.11 0.64 -0.75 4.29 4.32 1d1fA8 GLU 32 HB2 0.03 -0.03 -0.06 -0.04 2.09 1.99 1d1fA8 GLU 32 HB3 0.03 -0.04 -0.17 -0.04 1.99 1.77 1d1fA8 GLU 32 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 1d1fA8 GLU 32 HG3 0.04 0.02 0.06 -0.04 2.34 2.41 1d1fA8 ARG 33 H 0.04 0.36 -0.39 -0.55 8.46 7.91 1d1fA8 ARG 33 HA 0.04 0.10 0.49 -0.75 4.34 4.22 1d1fA8 ARG 33 HB2 0.02 0.02 -0.13 -0.04 1.90 1.76 1d1fA8 ARG 33 HB3 0.03 0.06 -0.00 -0.04 1.80 1.85 1d1fA8 ARG 33 HG2 0.03 0.00 -0.15 -0.04 1.67 1.51 1d1fA8 ARG 33 HG3 -0.02 -0.01 -0.03 -0.04 1.67 1.57 1d1fA8 ARG 33 HD2 -0.00 -0.05 -0.11 -0.04 3.22 3.02 1d1fA8 ARG 33 HD3 0.01 0.02 -0.06 -0.04 3.22 3.16 1d1fA8 GLN 34 H 0.04 0.17 -0.17 -0.55 8.47 7.97 1d1fA8 GLN 34 HA 0.05 0.02 0.35 -0.75 4.36 4.03 1d1fA8 GLN 34 HB2 0.03 0.17 0.12 -0.04 2.15 2.44 1d1fA8 GLN 34 HB3 0.03 -0.01 0.02 -0.04 2.02 2.01 1d1fA8 GLN 34 HG2 0.03 -0.03 0.08 -0.04 2.40 2.43 1d1fA8 GLN 34 HG3 0.03 0.10 0.15 -0.04 2.39 2.64 1d1fA8 GLN 34 HE21 0.02 -0.02 0.04 -0.04 6.97 6.97 1d1fA8 GLN 34 HE22 0.01 -0.02 0.03 -0.04 7.69 7.68 1d1fA8 ARG 35 H 0.05 0.13 -0.60 -0.55 8.46 7.50 1d1fA8 ARG 35 HA 0.03 0.05 0.40 -0.75 4.34 4.06 1d1fA8 ARG 35 HB2 0.05 0.05 0.04 -0.04 1.90 1.99 1d1fA8 ARG 35 HB3 0.04 -0.01 0.19 -0.04 1.80 1.97 1d1fA8 ARG 35 HG2 0.02 -0.00 0.01 -0.04 1.67 1.66 1d1fA8 ARG 35 HG3 0.03 0.01 0.01 -0.04 1.67 1.67 1d1fA8 ARG 35 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1d1fA8 ARG 35 HD3 0.02 -0.00 0.03 -0.04 3.22 3.23 1d1fA8 TYR 36 H 0.13 0.42 -0.97 -0.55 8.29 7.32 1d1fA8 TYR 36 HA 0.00 0.15 0.66 -0.75 4.56 4.62 1d1fA8 TYR 36 HB2 0.01 -0.02 0.03 -0.04 3.06 3.04 1d1fA8 TYR 36 HB3 0.01 0.09 0.09 -0.04 2.98 3.12 1d1fA8 TYR 36 HD2 0.00 0.02 0.03 -0.04 7.15 7.17 1d1fA8 TYR 36 HE2 0.00 -0.03 0.01 -0.04 6.85 6.80