============================================================================= 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 6.139 7.014 -4.495 -99.200 -91.000 TYR 4 0.840 6.631 6.392 3.449 -99.200 -91.000 TYR 13 0.840 23.067 -0.172 -1.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA11 ALA 24 H -0.03 0.20 0.02 -0.55 8.40 8.04 1d1fA11 ALA 24 HA -0.00 -0.02 0.15 -0.75 4.34 3.71 1d1fA11 ALA 24 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 1d1fA11 ARG 25 H -0.10 0.27 0.08 -0.55 8.46 8.17 1d1fA11 ARG 25 HA -0.04 0.09 0.33 -0.75 4.34 3.97 1d1fA11 ARG 25 HB2 -0.12 0.05 0.04 -0.04 1.90 1.83 1d1fA11 ARG 25 HB3 -0.10 0.07 0.13 -0.04 1.80 1.85 1d1fA11 ARG 25 HG2 -0.53 -0.21 0.08 -0.04 1.67 0.97 1d1fA11 ARG 25 HG3 -0.57 0.06 -0.06 -0.04 1.67 1.06 1d1fA11 ARG 25 HD2 -0.13 0.05 0.02 -0.04 3.22 3.11 1d1fA11 ARG 25 HD3 -0.13 0.02 0.06 -0.04 3.22 3.13 1d1fA11 HIS 26 H -0.33 0.10 -0.37 -0.55 8.41 7.27 1d1fA11 HIS 26 HA 0.06 0.08 0.41 -0.75 4.63 4.42 1d1fA11 HIS 26 HB2 0.20 0.03 -0.02 -0.04 3.26 3.43 1d1fA11 HIS 26 HB3 0.11 0.05 0.06 -0.04 3.20 3.38 1d1fA11 HIS 26 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 1d1fA11 HIS 26 HE1 0.02 0.04 -0.00 -0.04 7.75 7.77 1d1fA11 TYR 27 H 0.26 0.53 -0.50 -0.55 8.29 8.03 1d1fA11 TYR 27 HA 0.03 0.09 0.63 -0.75 4.56 4.56 1d1fA11 TYR 27 HB2 0.03 0.18 0.11 -0.04 3.06 3.34 1d1fA11 TYR 27 HB3 0.02 -0.01 0.16 -0.04 2.98 3.10 1d1fA11 TYR 27 HD2 0.05 -0.06 -0.11 -0.04 7.15 6.99 1d1fA11 TYR 27 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1d1fA11 LYS 28 H 0.08 0.52 -0.40 -0.55 8.42 8.07 1d1fA11 LYS 28 HA 0.04 0.13 0.63 -0.75 4.32 4.37 1d1fA11 LYS 28 HB2 0.02 -0.01 0.19 -0.04 1.87 2.02 1d1fA11 LYS 28 HB3 0.01 0.01 0.06 -0.04 1.79 1.84 1d1fA11 LYS 28 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 1d1fA11 LYS 28 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.42 1d1fA11 LYS 28 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1d1fA11 LYS 28 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1d1fA11 LYS 28 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1d1fA11 LYS 28 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 1d1fA11 ASN 29 H 0.03 0.22 -0.01 -0.55 8.53 8.23 1d1fA11 ASN 29 HA 0.00 0.10 0.32 -0.75 4.76 4.43 1d1fA11 ASN 29 HB2 0.01 0.04 0.14 -0.04 2.88 3.03 1d1fA11 ASN 29 HB3 -0.03 0.02 0.09 -0.04 2.79 2.84 1d1fA11 ASN 29 HD21 -0.05 -0.01 -0.24 -0.04 7.03 6.68 1d1fA11 ASN 29 HD22 -0.06 0.02 -0.11 -0.04 7.74 7.55 1d1fA11 LEU 30 H -0.04 0.14 -0.38 -0.55 8.37 7.54 1d1fA11 LEU 30 HA -0.05 0.07 0.31 -0.75 4.35 3.92 1d1fA11 LEU 30 HB2 -0.05 0.12 -0.07 -0.04 1.64 1.59 1d1fA11 LEU 30 HB3 -0.07 0.02 0.02 -0.04 1.64 1.56 1d1fA11 LEU 30 HG -0.16 -0.02 0.05 -0.04 1.64 1.46 1d1fA11 LEU 30 HD13 -0.43 0.01 0.02 -0.04 0.93 0.48 1d1fA11 LEU 30 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.73 1d1fA11 ILE 31 H 0.01 0.35 -0.58 -0.55 8.25 7.47 1d1fA11 ILE 31 HA 0.01 0.08 0.72 -0.75 4.18 4.24 1d1fA11 ILE 31 HB 0.02 0.13 0.12 -0.04 1.89 2.12 1d1fA11 ILE 31 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.44 1d1fA11 ILE 31 HG13 0.03 -0.04 -0.06 -0.04 1.21 1.09 1d1fA11 ILE 31 HG23 0.02 -0.02 0.06 -0.04 0.93 0.95 1d1fA11 ILE 31 HD13 0.05 -0.01 0.05 -0.04 0.88 0.93 1d1fA11 GLU 32 H 0.01 0.33 -0.35 -0.55 8.60 8.05 1d1fA11 GLU 32 HA 0.04 0.07 0.60 -0.75 4.29 4.24 1d1fA11 GLU 32 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 1d1fA11 GLU 32 HB3 0.04 -0.03 0.13 -0.04 1.99 2.09 1d1fA11 GLU 32 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.24 1d1fA11 GLU 32 HG3 0.02 0.02 -0.23 -0.04 2.34 2.11 1d1fA11 ARG 33 H 0.02 0.04 -0.96 -0.55 8.46 7.00 1d1fA11 ARG 33 HA -0.00 0.17 0.71 -0.75 4.34 4.46 1d1fA11 ARG 33 HB2 -0.04 0.04 -0.01 -0.04 1.90 1.84 1d1fA11 ARG 33 HB3 -0.01 0.07 0.12 -0.04 1.80 1.93 1d1fA11 ARG 33 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.57 1d1fA11 ARG 33 HG3 -0.01 0.00 -0.18 -0.04 1.67 1.44 1d1fA11 ARG 33 HD2 -0.12 0.02 0.02 -0.04 3.22 3.10 1d1fA11 ARG 33 HD3 -0.12 -0.01 -0.02 -0.04 3.22 3.03 1d1fA11 GLN 34 H 0.02 0.16 -0.01 -0.55 8.47 8.09 1d1fA11 GLN 34 HA 0.03 0.04 0.35 -0.75 4.36 4.03 1d1fA11 GLN 34 HB2 0.02 0.12 0.12 -0.04 2.15 2.37 1d1fA11 GLN 34 HB3 0.02 0.01 -0.00 -0.04 2.02 2.00 1d1fA11 GLN 34 HG2 0.01 0.00 0.08 -0.04 2.40 2.46 1d1fA11 GLN 34 HG3 0.01 -0.01 0.09 -0.04 2.39 2.45 1d1fA11 GLN 34 HE21 0.01 -0.06 0.15 -0.04 6.97 7.03 1d1fA11 GLN 34 HE22 -0.00 0.49 0.30 -0.04 7.69 8.44 1d1fA11 ARG 35 H 0.05 0.11 -0.54 -0.55 8.46 7.53 1d1fA11 ARG 35 HA 0.03 0.12 0.59 -0.75 4.34 4.32 1d1fA11 ARG 35 HB2 0.03 -0.02 0.03 -0.04 1.90 1.89 1d1fA11 ARG 35 HB3 0.04 0.03 0.03 -0.04 1.80 1.85 1d1fA11 ARG 35 HG2 0.00 0.01 0.13 -0.04 1.67 1.77 1d1fA11 ARG 35 HG3 0.01 -0.01 0.04 -0.04 1.67 1.66 1d1fA11 ARG 35 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1d1fA11 ARG 35 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1d1fA11 TYR 36 H 0.13 0.49 -0.65 -0.55 8.29 7.71 1d1fA11 TYR 36 HA -0.00 0.15 0.66 -0.75 4.56 4.62 1d1fA11 TYR 36 HB2 -0.00 0.09 -0.02 -0.04 3.06 3.09 1d1fA11 TYR 36 HB3 -0.00 0.01 0.09 -0.04 2.98 3.03 1d1fA11 TYR 36 HD2 -0.00 0.03 0.02 -0.04 7.15 7.16 1d1fA11 TYR 36 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79