============================================================================= 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 6.867 7.868 -4.005 -99.200 -91.000 TYR 4 0.840 7.802 5.396 4.242 -99.200 -91.000 TYR 13 0.840 20.783 -5.150 -2.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA1 ALA 24 H -0.00 0.18 0.00 -0.55 8.40 8.04 1d1fA1 ALA 24 HA -0.01 -0.01 0.16 -0.75 4.34 3.73 1d1fA1 ALA 24 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1d1fA1 ARG 25 H -0.04 0.24 0.08 -0.55 8.46 8.19 1d1fA1 ARG 25 HA -0.02 0.07 0.35 -0.75 4.34 3.99 1d1fA1 ARG 25 HB2 -0.13 0.06 0.03 -0.04 1.90 1.81 1d1fA1 ARG 25 HB3 -0.08 0.06 0.14 -0.04 1.80 1.88 1d1fA1 ARG 25 HG2 -0.16 0.08 0.04 -0.04 1.67 1.59 1d1fA1 ARG 25 HG3 -0.20 -0.13 0.02 -0.04 1.67 1.32 1d1fA1 ARG 25 HD2 -1.29 -0.05 -0.05 -0.04 3.22 1.80 1d1fA1 ARG 25 HD3 -0.37 0.05 -0.06 -0.04 3.22 2.80 1d1fA1 HIS 26 H -0.17 0.10 -0.29 -0.55 8.41 7.51 1d1fA1 HIS 26 HA 0.05 0.07 0.41 -0.75 4.63 4.41 1d1fA1 HIS 26 HB2 0.11 0.01 0.04 -0.04 3.26 3.38 1d1fA1 HIS 26 HB3 0.11 0.04 0.04 -0.04 3.20 3.35 1d1fA1 HIS 26 HD2 0.02 0.00 -0.00 -0.04 6.97 6.95 1d1fA1 HIS 26 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 1d1fA1 TYR 27 H 0.25 0.68 -0.31 -0.55 8.29 8.36 1d1fA1 TYR 27 HA 0.04 0.06 0.58 -0.75 4.56 4.49 1d1fA1 TYR 27 HB2 0.03 0.17 0.13 -0.04 3.06 3.36 1d1fA1 TYR 27 HB3 0.02 -0.02 0.01 -0.04 2.98 2.95 1d1fA1 TYR 27 HD2 0.04 -0.03 -0.07 -0.04 7.15 7.05 1d1fA1 TYR 27 HE2 0.02 0.02 -0.01 -0.04 6.85 6.83 1d1fA1 LYS 28 H 0.09 0.61 -0.35 -0.55 8.42 8.21 1d1fA1 LYS 28 HA 0.04 0.05 0.41 -0.75 4.32 4.06 1d1fA1 LYS 28 HB2 0.02 0.20 0.20 -0.04 1.87 2.24 1d1fA1 LYS 28 HB3 0.01 0.02 -0.01 -0.04 1.79 1.76 1d1fA1 LYS 28 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 1d1fA1 LYS 28 HG3 0.02 -0.04 0.00 -0.04 1.46 1.40 1d1fA1 LYS 28 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 1d1fA1 LYS 28 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1d1fA1 LYS 28 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1d1fA1 LYS 28 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1d1fA1 ASN 29 H 0.02 0.21 -0.19 -0.55 8.53 8.03 1d1fA1 ASN 29 HA -0.01 0.08 0.26 -0.75 4.76 4.34 1d1fA1 ASN 29 HB2 -0.02 0.09 0.15 -0.04 2.88 3.06 1d1fA1 ASN 29 HB3 -0.02 0.03 -0.04 -0.04 2.79 2.71 1d1fA1 ASN 29 HD21 0.09 0.48 0.24 -0.04 7.03 7.79 1d1fA1 ASN 29 HD22 0.07 -0.07 0.07 -0.04 7.74 7.77 1d1fA1 LEU 30 H -0.11 0.14 -0.31 -0.55 8.37 7.54 1d1fA1 LEU 30 HA -0.08 0.05 0.37 -0.75 4.35 3.93 1d1fA1 LEU 30 HB2 -0.22 0.09 0.14 -0.04 1.64 1.61 1d1fA1 LEU 30 HB3 -0.17 0.01 0.04 -0.04 1.64 1.47 1d1fA1 LEU 30 HG -0.38 -0.02 0.09 -0.04 1.64 1.28 1d1fA1 LEU 30 HD13 -1.04 0.00 0.04 -0.04 0.93 -0.11 1d1fA1 LEU 30 HD23 -0.16 0.00 0.01 -0.04 0.89 0.70 1d1fA1 ILE 31 H -0.04 0.34 -0.08 -0.55 8.25 7.92 1d1fA1 ILE 31 HA -0.00 0.01 0.47 -0.75 4.18 3.91 1d1fA1 ILE 31 HB 0.02 0.11 0.11 -0.04 1.89 2.09 1d1fA1 ILE 31 HG12 0.01 0.11 0.13 -0.04 1.49 1.69 1d1fA1 ILE 31 HG13 0.04 -0.03 0.04 -0.04 1.21 1.22 1d1fA1 ILE 31 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 1d1fA1 ILE 31 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 1d1fA1 GLU 32 H -0.00 0.40 -0.63 -0.55 8.60 7.82 1d1fA1 GLU 32 HA 0.05 0.03 0.61 -0.75 4.29 4.23 1d1fA1 GLU 32 HB2 0.00 0.03 -0.02 -0.04 2.09 2.06 1d1fA1 GLU 32 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.99 1d1fA1 GLU 32 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.21 1d1fA1 GLU 32 HG3 0.01 0.02 -0.15 -0.04 2.34 2.18 1d1fA1 ARG 33 H 0.01 0.33 -0.41 -0.55 8.46 7.84 1d1fA1 ARG 33 HA 0.06 0.44 0.83 -0.75 4.34 4.92 1d1fA1 ARG 33 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.86 1d1fA1 ARG 33 HB3 -0.01 0.09 0.21 -0.04 1.80 2.05 1d1fA1 ARG 33 HG2 0.01 -0.02 -0.27 -0.04 1.67 1.35 1d1fA1 ARG 33 HG3 0.02 0.05 0.02 -0.04 1.67 1.72 1d1fA1 ARG 33 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.12 1d1fA1 ARG 33 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1d1fA1 GLN 34 H 0.01 0.28 0.06 -0.55 8.47 8.28 1d1fA1 GLN 34 HA 0.00 0.02 0.35 -0.75 4.36 3.97 1d1fA1 GLN 34 HB2 0.01 0.04 0.14 -0.04 2.15 2.31 1d1fA1 GLN 34 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 1d1fA1 GLN 34 HG2 -0.00 -0.03 0.10 -0.04 2.40 2.43 1d1fA1 GLN 34 HG3 -0.00 0.14 0.22 -0.04 2.39 2.70 1d1fA1 GLN 34 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 1d1fA1 GLN 34 HE22 0.00 -0.03 0.03 -0.04 7.69 7.66 1d1fA1 ARG 35 H 0.03 0.15 -0.20 -0.55 8.46 7.89 1d1fA1 ARG 35 HA -0.06 0.14 0.70 -0.75 4.34 4.37 1d1fA1 ARG 35 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.84 1d1fA1 ARG 35 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.73 1d1fA1 ARG 35 HG2 -0.19 0.01 0.12 -0.04 1.67 1.57 1d1fA1 ARG 35 HG3 -0.08 0.00 0.08 -0.04 1.67 1.63 1d1fA1 ARG 35 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1d1fA1 ARG 35 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1d1fA1 TYR 36 H 0.08 0.19 -0.70 -0.55 8.29 7.31 1d1fA1 TYR 36 HA -0.00 0.13 0.60 -0.75 4.56 4.53 1d1fA1 TYR 36 HB2 -0.01 0.06 -0.05 -0.04 3.06 3.02 1d1fA1 TYR 36 HB3 -0.01 -0.01 0.11 -0.04 2.98 3.03 1d1fA1 TYR 36 HD2 -0.00 -0.03 -0.04 -0.04 7.15 7.04 1d1fA1 TYR 36 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76