============================================================================= 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 8.767 8.607 -1.542 -99.200 -91.000 TYR 4 0.840 7.806 4.307 4.741 -99.200 -91.000 TYR 13 0.840 24.330 -0.984 -0.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1fA5 ALA 24 H 0.05 0.18 0.06 -0.55 8.40 8.15 1d1fA5 ALA 24 HA 0.05 0.03 0.16 -0.75 4.34 3.84 1d1fA5 ALA 24 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 1d1fA5 ARG 25 H 0.07 0.17 0.11 -0.55 8.46 8.26 1d1fA5 ARG 25 HA 0.06 0.23 0.79 -0.75 4.34 4.67 1d1fA5 ARG 25 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 1d1fA5 ARG 25 HB3 0.04 0.02 0.08 -0.04 1.80 1.90 1d1fA5 ARG 25 HG2 0.03 0.06 -0.04 -0.04 1.67 1.69 1d1fA5 ARG 25 HG3 0.03 -0.05 -0.09 -0.04 1.67 1.53 1d1fA5 ARG 25 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 1d1fA5 ARG 25 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1d1fA5 HIS 26 H 0.15 0.12 0.02 -0.55 8.41 8.16 1d1fA5 HIS 26 HA -0.01 0.10 0.49 -0.75 4.63 4.46 1d1fA5 HIS 26 HB2 -0.00 0.01 0.12 -0.04 3.26 3.35 1d1fA5 HIS 26 HB3 0.01 0.04 0.10 -0.04 3.20 3.30 1d1fA5 HIS 26 HD2 -0.06 0.02 0.06 -0.04 6.97 6.94 1d1fA5 HIS 26 HE1 -0.05 0.02 0.03 -0.04 7.75 7.70 1d1fA5 TYR 27 H 0.09 0.27 -1.32 -0.55 8.29 6.78 1d1fA5 TYR 27 HA -0.13 0.16 0.66 -0.75 4.56 4.50 1d1fA5 TYR 27 HB2 -0.01 -0.07 -0.30 -0.04 3.06 2.64 1d1fA5 TYR 27 HB3 -0.02 0.07 -0.03 -0.04 2.98 2.96 1d1fA5 TYR 27 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.07 1d1fA5 TYR 27 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 1d1fA5 LYS 28 H -0.00 0.24 0.03 -0.55 8.42 8.13 1d1fA5 LYS 28 HA 0.05 0.18 0.67 -0.75 4.32 4.47 1d1fA5 LYS 28 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1d1fA5 LYS 28 HB3 0.01 -0.03 0.24 -0.04 1.79 1.97 1d1fA5 LYS 28 HG2 0.01 0.00 -0.07 -0.04 1.46 1.36 1d1fA5 LYS 28 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1d1fA5 LYS 28 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1d1fA5 LYS 28 HD3 -0.01 -0.01 -0.27 -0.04 1.68 1.35 1d1fA5 LYS 28 HE2 0.00 0.01 -0.06 -0.04 2.99 2.91 1d1fA5 LYS 28 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.90 1d1fA5 ASN 29 H -0.04 0.13 0.07 -0.55 8.53 8.14 1d1fA5 ASN 29 HA -0.04 0.10 0.29 -0.75 4.76 4.36 1d1fA5 ASN 29 HB2 -0.06 0.02 0.10 -0.04 2.88 2.90 1d1fA5 ASN 29 HB3 -0.12 -0.05 0.01 -0.04 2.79 2.59 1d1fA5 ASN 29 HD21 -0.09 -0.02 -0.16 -0.04 7.03 6.73 1d1fA5 ASN 29 HD22 -0.07 0.04 -0.11 -0.04 7.74 7.56 1d1fA5 LEU 30 H -0.11 0.05 -0.43 -0.55 8.37 7.33 1d1fA5 LEU 30 HA -0.05 0.05 0.29 -0.75 4.35 3.89 1d1fA5 LEU 30 HB2 -0.01 0.08 -0.07 -0.04 1.64 1.60 1d1fA5 LEU 30 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.57 1d1fA5 LEU 30 HG -0.28 -0.07 -0.08 -0.04 1.64 1.17 1d1fA5 LEU 30 HD13 -0.51 0.02 -0.00 -0.04 0.93 0.39 1d1fA5 LEU 30 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.69 1d1fA5 ILE 31 H 0.03 0.41 -0.26 -0.55 8.25 7.88 1d1fA5 ILE 31 HA 0.04 -0.02 0.41 -0.75 4.18 3.85 1d1fA5 ILE 31 HB 0.03 0.08 0.06 -0.04 1.89 2.02 1d1fA5 ILE 31 HG12 0.09 0.16 0.23 -0.04 1.49 1.94 1d1fA5 ILE 31 HG13 0.06 -0.06 0.15 -0.04 1.21 1.32 1d1fA5 ILE 31 HG23 0.02 -0.02 0.09 -0.04 0.93 0.98 1d1fA5 ILE 31 HD13 0.08 -0.03 0.04 -0.04 0.88 0.93 1d1fA5 GLU 32 H -0.00 0.54 -0.77 -0.55 8.60 7.82 1d1fA5 GLU 32 HA 0.01 0.09 0.70 -0.75 4.29 4.34 1d1fA5 GLU 32 HB2 -0.03 0.17 0.09 -0.04 2.09 2.28 1d1fA5 GLU 32 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.02 1d1fA5 GLU 32 HG2 0.00 0.01 -0.09 -0.04 2.34 2.22 1d1fA5 GLU 32 HG3 0.00 -0.05 -0.32 -0.04 2.34 1.93 1d1fA5 ARG 33 H 0.02 0.27 -0.43 -0.55 8.46 7.77 1d1fA5 ARG 33 HA 0.03 0.14 0.72 -0.75 4.34 4.47 1d1fA5 ARG 33 HB2 -0.01 0.00 0.12 -0.04 1.90 1.98 1d1fA5 ARG 33 HB3 0.02 -0.04 0.17 -0.04 1.80 1.91 1d1fA5 ARG 33 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 1d1fA5 ARG 33 HG3 0.06 0.01 -0.15 -0.04 1.67 1.55 1d1fA5 ARG 33 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 1d1fA5 ARG 33 HD3 -0.00 0.04 0.02 -0.04 3.22 3.24 1d1fA5 GLN 34 H 0.04 0.15 0.05 -0.55 8.47 8.16 1d1fA5 GLN 34 HA 0.04 0.05 0.37 -0.75 4.36 4.07 1d1fA5 GLN 34 HB2 0.03 -0.01 0.15 -0.04 2.15 2.28 1d1fA5 GLN 34 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1d1fA5 GLN 34 HG2 0.02 -0.01 0.00 -0.04 2.40 2.37 1d1fA5 GLN 34 HG3 0.02 0.03 -0.05 -0.04 2.39 2.35 1d1fA5 GLN 34 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 1d1fA5 GLN 34 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 1d1fA5 ARG 35 H 0.05 0.09 -0.40 -0.55 8.46 7.65 1d1fA5 ARG 35 HA 0.04 0.12 0.51 -0.75 4.34 4.25 1d1fA5 ARG 35 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 1d1fA5 ARG 35 HB3 0.05 0.02 0.05 -0.04 1.80 1.88 1d1fA5 ARG 35 HG2 0.05 0.01 0.12 -0.04 1.67 1.81 1d1fA5 ARG 35 HG3 0.03 -0.00 0.04 -0.04 1.67 1.69 1d1fA5 ARG 35 HD2 0.03 -0.00 0.04 -0.04 3.22 3.25 1d1fA5 ARG 35 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1d1fA5 TYR 36 H 0.11 0.51 -0.85 -0.55 8.29 7.51 1d1fA5 TYR 36 HA -0.00 0.12 0.53 -0.75 4.56 4.46 1d1fA5 TYR 36 HB2 -0.00 0.08 -0.21 -0.04 3.06 2.88 1d1fA5 TYR 36 HB3 -0.00 0.10 0.08 -0.04 2.98 3.12 1d1fA5 TYR 36 HD2 -0.00 0.04 0.06 -0.04 7.15 7.20 1d1fA5 TYR 36 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.79