============================================================================= 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 4.508 6.059 -0.581 -99.200 -91.000 TYR 4 0.840 6.738 5.655 4.071 -99.200 -91.000 TYR 13 0.840 21.696 -1.943 -2.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA9 ALA 24 H -0.07 0.19 -0.01 -0.55 8.40 7.97 1d1fA9 ALA 24 HA -0.35 -0.02 0.15 -0.75 4.34 3.37 1d1fA9 ALA 24 HB3 -0.12 0.02 0.06 -0.04 1.41 1.32 1d1fA9 ARG 25 H -0.20 0.25 0.08 -0.55 8.46 8.03 1d1fA9 ARG 25 HA -0.09 0.08 0.37 -0.75 4.34 3.94 1d1fA9 ARG 25 HB2 -0.05 -0.04 0.12 -0.04 1.90 1.89 1d1fA9 ARG 25 HB3 -0.03 0.06 0.02 -0.04 1.80 1.81 1d1fA9 ARG 25 HG2 -0.04 0.04 0.08 -0.04 1.67 1.71 1d1fA9 ARG 25 HG3 -0.06 -0.01 0.13 -0.04 1.67 1.69 1d1fA9 ARG 25 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 1d1fA9 ARG 25 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1d1fA9 HIS 26 H -0.44 0.11 -0.27 -0.55 8.41 7.27 1d1fA9 HIS 26 HA 0.04 0.07 0.38 -0.75 4.63 4.36 1d1fA9 HIS 26 HB2 -0.02 0.06 -0.01 -0.04 3.26 3.25 1d1fA9 HIS 26 HB3 -0.04 0.03 0.08 -0.04 3.20 3.23 1d1fA9 HIS 26 HD2 -1.07 0.06 -0.15 -0.04 6.97 5.77 1d1fA9 HIS 26 HE1 -0.12 0.04 -0.01 -0.04 7.75 7.61 1d1fA9 TYR 27 H -0.26 0.54 -0.54 -0.55 8.29 7.48 1d1fA9 TYR 27 HA 0.04 0.11 0.73 -0.75 4.56 4.68 1d1fA9 TYR 27 HB2 -0.08 0.12 0.10 -0.04 3.06 3.16 1d1fA9 TYR 27 HB3 0.00 -0.02 0.17 -0.04 2.98 3.09 1d1fA9 TYR 27 HD2 0.11 0.06 -0.18 -0.04 7.15 7.10 1d1fA9 TYR 27 HE2 0.06 0.02 -0.03 -0.04 6.85 6.85 1d1fA9 LYS 28 H 0.04 0.59 -0.17 -0.55 8.42 8.34 1d1fA9 LYS 28 HA 0.02 0.13 0.65 -0.75 4.32 4.37 1d1fA9 LYS 28 HB2 -0.01 0.07 0.18 -0.04 1.87 2.07 1d1fA9 LYS 28 HB3 0.01 0.00 0.06 -0.04 1.79 1.83 1d1fA9 LYS 28 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1d1fA9 LYS 28 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.37 1d1fA9 LYS 28 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1d1fA9 LYS 28 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1d1fA9 LYS 28 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1d1fA9 LYS 28 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.91 1d1fA9 ASN 29 H 0.04 0.24 0.05 -0.55 8.53 8.31 1d1fA9 ASN 29 HA 0.03 0.10 0.28 -0.75 4.76 4.41 1d1fA9 ASN 29 HB2 0.04 0.02 0.10 -0.04 2.88 3.00 1d1fA9 ASN 29 HB3 0.05 0.05 0.03 -0.04 2.79 2.88 1d1fA9 ASN 29 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1d1fA9 ASN 29 HD22 -0.02 0.03 -0.07 -0.04 7.74 7.63 1d1fA9 LEU 30 H 0.03 0.08 -0.64 -0.55 8.37 7.30 1d1fA9 LEU 30 HA -0.01 0.08 0.37 -0.75 4.35 4.04 1d1fA9 LEU 30 HB2 -0.06 0.09 0.01 -0.04 1.64 1.65 1d1fA9 LEU 30 HB3 -0.07 0.01 0.01 -0.04 1.64 1.55 1d1fA9 LEU 30 HG 0.04 -0.01 0.02 -0.04 1.64 1.65 1d1fA9 LEU 30 HD13 -0.29 0.01 0.04 -0.04 0.93 0.64 1d1fA9 LEU 30 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1d1fA9 ILE 31 H 0.01 0.30 -0.15 -0.55 8.25 7.86 1d1fA9 ILE 31 HA 0.00 0.02 0.50 -0.75 4.18 3.95 1d1fA9 ILE 31 HB 0.01 0.10 0.14 -0.04 1.89 2.10 1d1fA9 ILE 31 HG12 -0.02 -0.04 0.05 -0.04 1.49 1.44 1d1fA9 ILE 31 HG13 -0.01 0.10 0.15 -0.04 1.21 1.41 1d1fA9 ILE 31 HG23 0.01 -0.01 0.05 -0.04 0.93 0.94 1d1fA9 ILE 31 HD13 0.01 -0.02 0.05 -0.04 0.88 0.89 1d1fA9 GLU 32 H 0.03 0.31 -0.75 -0.55 8.60 7.65 1d1fA9 GLU 32 HA 0.06 0.09 0.53 -0.75 4.29 4.22 1d1fA9 GLU 32 HB2 0.05 -0.01 -0.04 -0.04 2.09 2.05 1d1fA9 GLU 32 HB3 0.10 -0.03 0.06 -0.04 1.99 2.09 1d1fA9 GLU 32 HG2 0.04 -0.00 -0.11 -0.04 2.34 2.23 1d1fA9 GLU 32 HG3 0.03 0.02 -0.26 -0.04 2.34 2.09 1d1fA9 ARG 33 H 0.03 0.21 -0.72 -0.55 8.46 7.43 1d1fA9 ARG 33 HA 0.04 0.16 0.76 -0.75 4.34 4.54 1d1fA9 ARG 33 HB2 -0.01 0.07 0.10 -0.04 1.90 2.02 1d1fA9 ARG 33 HB3 0.00 0.11 0.28 -0.04 1.80 2.15 1d1fA9 ARG 33 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.57 1d1fA9 ARG 33 HG3 0.00 -0.00 -0.16 -0.04 1.67 1.47 1d1fA9 ARG 33 HD2 -0.06 0.03 0.01 -0.04 3.22 3.16 1d1fA9 ARG 33 HD3 -0.07 0.02 0.01 -0.04 3.22 3.14 1d1fA9 GLN 34 H 0.02 0.28 0.09 -0.55 8.47 8.33 1d1fA9 GLN 34 HA 0.02 0.02 0.36 -0.75 4.36 4.01 1d1fA9 GLN 34 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 1d1fA9 GLN 34 HB3 0.01 0.00 0.00 -0.04 2.02 2.00 1d1fA9 GLN 34 HG2 0.00 -0.01 0.08 -0.04 2.40 2.43 1d1fA9 GLN 34 HG3 -0.00 0.06 0.13 -0.04 2.39 2.54 1d1fA9 GLN 34 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1d1fA9 GLN 34 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1d1fA9 ARG 35 H 0.04 0.18 -0.37 -0.55 8.46 7.76 1d1fA9 ARG 35 HA 0.02 0.11 0.62 -0.75 4.34 4.34 1d1fA9 ARG 35 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 1d1fA9 ARG 35 HB3 -0.00 0.01 0.15 -0.04 1.80 1.92 1d1fA9 ARG 35 HG2 -0.01 -0.00 0.06 -0.04 1.67 1.67 1d1fA9 ARG 35 HG3 0.00 -0.00 -0.02 -0.04 1.67 1.61 1d1fA9 ARG 35 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1d1fA9 ARG 35 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1d1fA9 TYR 36 H 0.12 0.51 -0.62 -0.55 8.29 7.75 1d1fA9 TYR 36 HA -0.00 0.15 0.66 -0.75 4.56 4.61 1d1fA9 TYR 36 HB2 -0.00 0.14 -0.16 -0.04 3.06 2.99 1d1fA9 TYR 36 HB3 -0.00 -0.02 0.10 -0.04 2.98 3.01 1d1fA9 TYR 36 HD2 0.00 0.10 0.05 -0.04 7.15 7.26 1d1fA9 TYR 36 HE2 0.00 -0.05 0.02 -0.04 6.85 6.79